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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 "types/simple.h"
44 #include "gromacs/math/vec.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_ElecEw_VdwCSTab_GeomP1P1_VF_sse4_1_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_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;
98 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
100 __m128d dummy_mask,cutoff_mask;
101 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
102 __m128d one = _mm_set1_pd(1.0);
103 __m128d two = _mm_set1_pd(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm_set1_pd(fr->epsfac);
116 charge = mdatoms->chargeA;
117 nvdwtype = fr->ntype;
119 vdwtype = mdatoms->typeA;
121 vftab = kernel_data->table_vdw->data;
122 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
124 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
125 ewtab = fr->ic->tabq_coul_FDV0;
126 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
127 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
129 /* Avoid stupid compiler warnings */
137 /* Start outer loop over neighborlists */
138 for(iidx=0; iidx<nri; iidx++)
140 /* Load shift vector for this list */
141 i_shift_offset = DIM*shiftidx[iidx];
143 /* Load limits for loop over neighbors */
144 j_index_start = jindex[iidx];
145 j_index_end = jindex[iidx+1];
147 /* Get outer coordinate index */
149 i_coord_offset = DIM*inr;
151 /* Load i particle coords and add shift vector */
152 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
154 fix0 = _mm_setzero_pd();
155 fiy0 = _mm_setzero_pd();
156 fiz0 = _mm_setzero_pd();
158 /* Load parameters for i particles */
159 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
160 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
162 /* Reset potential sums */
163 velecsum = _mm_setzero_pd();
164 vvdwsum = _mm_setzero_pd();
166 /* Start inner kernel loop */
167 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
170 /* Get j neighbor index, and coordinate index */
173 j_coord_offsetA = DIM*jnrA;
174 j_coord_offsetB = DIM*jnrB;
176 /* load j atom coordinates */
177 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
180 /* Calculate displacement vector */
181 dx00 = _mm_sub_pd(ix0,jx0);
182 dy00 = _mm_sub_pd(iy0,jy0);
183 dz00 = _mm_sub_pd(iz0,jz0);
185 /* Calculate squared distance and things based on it */
186 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
188 rinv00 = gmx_mm_invsqrt_pd(rsq00);
190 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
192 /* Load parameters for j particles */
193 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
194 vdwjidx0A = 2*vdwtype[jnrA+0];
195 vdwjidx0B = 2*vdwtype[jnrB+0];
197 /**************************
198 * CALCULATE INTERACTIONS *
199 **************************/
201 r00 = _mm_mul_pd(rsq00,rinv00);
203 /* Compute parameters for interactions between i and j atoms */
204 qq00 = _mm_mul_pd(iq0,jq0);
205 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
206 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
208 /* Calculate table index by multiplying r with table scale and truncate to integer */
209 rt = _mm_mul_pd(r00,vftabscale);
210 vfitab = _mm_cvttpd_epi32(rt);
211 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
212 vfitab = _mm_slli_epi32(vfitab,3);
214 /* EWALD ELECTROSTATICS */
216 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
217 ewrt = _mm_mul_pd(r00,ewtabscale);
218 ewitab = _mm_cvttpd_epi32(ewrt);
219 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
220 ewitab = _mm_slli_epi32(ewitab,2);
221 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
222 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
223 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
224 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
225 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
226 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
227 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
228 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
229 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
230 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
232 /* CUBIC SPLINE TABLE DISPERSION */
233 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
234 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
235 GMX_MM_TRANSPOSE2_PD(Y,F);
236 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
237 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
238 GMX_MM_TRANSPOSE2_PD(G,H);
239 Heps = _mm_mul_pd(vfeps,H);
240 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
241 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
242 vvdw6 = _mm_mul_pd(c6_00,VV);
243 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
244 fvdw6 = _mm_mul_pd(c6_00,FF);
246 /* CUBIC SPLINE TABLE REPULSION */
247 vfitab = _mm_add_epi32(vfitab,ifour);
248 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
249 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
250 GMX_MM_TRANSPOSE2_PD(Y,F);
251 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
252 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
253 GMX_MM_TRANSPOSE2_PD(G,H);
254 Heps = _mm_mul_pd(vfeps,H);
255 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
256 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
257 vvdw12 = _mm_mul_pd(c12_00,VV);
258 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
259 fvdw12 = _mm_mul_pd(c12_00,FF);
260 vvdw = _mm_add_pd(vvdw12,vvdw6);
261 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
263 /* Update potential sum for this i atom from the interaction with this j atom. */
264 velecsum = _mm_add_pd(velecsum,velec);
265 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
267 fscal = _mm_add_pd(felec,fvdw);
269 /* Calculate temporary vectorial force */
270 tx = _mm_mul_pd(fscal,dx00);
271 ty = _mm_mul_pd(fscal,dy00);
272 tz = _mm_mul_pd(fscal,dz00);
274 /* Update vectorial force */
275 fix0 = _mm_add_pd(fix0,tx);
276 fiy0 = _mm_add_pd(fiy0,ty);
277 fiz0 = _mm_add_pd(fiz0,tz);
279 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
281 /* Inner loop uses 75 flops */
288 j_coord_offsetA = DIM*jnrA;
290 /* load j atom coordinates */
291 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
294 /* Calculate displacement vector */
295 dx00 = _mm_sub_pd(ix0,jx0);
296 dy00 = _mm_sub_pd(iy0,jy0);
297 dz00 = _mm_sub_pd(iz0,jz0);
299 /* Calculate squared distance and things based on it */
300 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
302 rinv00 = gmx_mm_invsqrt_pd(rsq00);
304 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
306 /* Load parameters for j particles */
307 jq0 = _mm_load_sd(charge+jnrA+0);
308 vdwjidx0A = 2*vdwtype[jnrA+0];
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 r00 = _mm_mul_pd(rsq00,rinv00);
316 /* Compute parameters for interactions between i and j atoms */
317 qq00 = _mm_mul_pd(iq0,jq0);
318 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
320 /* Calculate table index by multiplying r with table scale and truncate to integer */
321 rt = _mm_mul_pd(r00,vftabscale);
322 vfitab = _mm_cvttpd_epi32(rt);
323 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
324 vfitab = _mm_slli_epi32(vfitab,3);
326 /* EWALD ELECTROSTATICS */
328 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
329 ewrt = _mm_mul_pd(r00,ewtabscale);
330 ewitab = _mm_cvttpd_epi32(ewrt);
331 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
332 ewitab = _mm_slli_epi32(ewitab,2);
333 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
334 ewtabD = _mm_setzero_pd();
335 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
336 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
337 ewtabFn = _mm_setzero_pd();
338 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
339 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
340 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
341 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
342 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
344 /* CUBIC SPLINE TABLE DISPERSION */
345 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
346 F = _mm_setzero_pd();
347 GMX_MM_TRANSPOSE2_PD(Y,F);
348 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
349 H = _mm_setzero_pd();
350 GMX_MM_TRANSPOSE2_PD(G,H);
351 Heps = _mm_mul_pd(vfeps,H);
352 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
353 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
354 vvdw6 = _mm_mul_pd(c6_00,VV);
355 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
356 fvdw6 = _mm_mul_pd(c6_00,FF);
358 /* CUBIC SPLINE TABLE REPULSION */
359 vfitab = _mm_add_epi32(vfitab,ifour);
360 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
361 F = _mm_setzero_pd();
362 GMX_MM_TRANSPOSE2_PD(Y,F);
363 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
364 H = _mm_setzero_pd();
365 GMX_MM_TRANSPOSE2_PD(G,H);
366 Heps = _mm_mul_pd(vfeps,H);
367 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
368 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
369 vvdw12 = _mm_mul_pd(c12_00,VV);
370 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
371 fvdw12 = _mm_mul_pd(c12_00,FF);
372 vvdw = _mm_add_pd(vvdw12,vvdw6);
373 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
377 velecsum = _mm_add_pd(velecsum,velec);
378 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
379 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
381 fscal = _mm_add_pd(felec,fvdw);
383 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
385 /* Calculate temporary vectorial force */
386 tx = _mm_mul_pd(fscal,dx00);
387 ty = _mm_mul_pd(fscal,dy00);
388 tz = _mm_mul_pd(fscal,dz00);
390 /* Update vectorial force */
391 fix0 = _mm_add_pd(fix0,tx);
392 fiy0 = _mm_add_pd(fiy0,ty);
393 fiz0 = _mm_add_pd(fiz0,tz);
395 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
397 /* Inner loop uses 75 flops */
400 /* End of innermost loop */
402 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
403 f+i_coord_offset,fshift+i_shift_offset);
406 /* Update potential energies */
407 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
408 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
410 /* Increment number of inner iterations */
411 inneriter += j_index_end - j_index_start;
413 /* Outer loop uses 9 flops */
416 /* Increment number of outer iterations */
419 /* Update outer/inner flops */
421 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*75);
424 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_sse4_1_double
425 * Electrostatics interaction: Ewald
426 * VdW interaction: CubicSplineTable
427 * Geometry: Particle-Particle
428 * Calculate force/pot: Force
431 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_sse4_1_double
432 (t_nblist * gmx_restrict nlist,
433 rvec * gmx_restrict xx,
434 rvec * gmx_restrict ff,
435 t_forcerec * gmx_restrict fr,
436 t_mdatoms * gmx_restrict mdatoms,
437 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
438 t_nrnb * gmx_restrict nrnb)
440 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
441 * just 0 for non-waters.
442 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
443 * jnr indices corresponding to data put in the four positions in the SIMD register.
445 int i_shift_offset,i_coord_offset,outeriter,inneriter;
446 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
448 int j_coord_offsetA,j_coord_offsetB;
449 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
451 real *shiftvec,*fshift,*x,*f;
452 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
454 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
455 int vdwjidx0A,vdwjidx0B;
456 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
457 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
458 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
461 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
464 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
465 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
467 __m128i ifour = _mm_set1_epi32(4);
468 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
471 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
473 __m128d dummy_mask,cutoff_mask;
474 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
475 __m128d one = _mm_set1_pd(1.0);
476 __m128d two = _mm_set1_pd(2.0);
482 jindex = nlist->jindex;
484 shiftidx = nlist->shift;
486 shiftvec = fr->shift_vec[0];
487 fshift = fr->fshift[0];
488 facel = _mm_set1_pd(fr->epsfac);
489 charge = mdatoms->chargeA;
490 nvdwtype = fr->ntype;
492 vdwtype = mdatoms->typeA;
494 vftab = kernel_data->table_vdw->data;
495 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
497 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
498 ewtab = fr->ic->tabq_coul_F;
499 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
500 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
502 /* Avoid stupid compiler warnings */
510 /* Start outer loop over neighborlists */
511 for(iidx=0; iidx<nri; iidx++)
513 /* Load shift vector for this list */
514 i_shift_offset = DIM*shiftidx[iidx];
516 /* Load limits for loop over neighbors */
517 j_index_start = jindex[iidx];
518 j_index_end = jindex[iidx+1];
520 /* Get outer coordinate index */
522 i_coord_offset = DIM*inr;
524 /* Load i particle coords and add shift vector */
525 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
527 fix0 = _mm_setzero_pd();
528 fiy0 = _mm_setzero_pd();
529 fiz0 = _mm_setzero_pd();
531 /* Load parameters for i particles */
532 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
533 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
535 /* Start inner kernel loop */
536 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
539 /* Get j neighbor index, and coordinate index */
542 j_coord_offsetA = DIM*jnrA;
543 j_coord_offsetB = DIM*jnrB;
545 /* load j atom coordinates */
546 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
549 /* Calculate displacement vector */
550 dx00 = _mm_sub_pd(ix0,jx0);
551 dy00 = _mm_sub_pd(iy0,jy0);
552 dz00 = _mm_sub_pd(iz0,jz0);
554 /* Calculate squared distance and things based on it */
555 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
557 rinv00 = gmx_mm_invsqrt_pd(rsq00);
559 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
561 /* Load parameters for j particles */
562 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
563 vdwjidx0A = 2*vdwtype[jnrA+0];
564 vdwjidx0B = 2*vdwtype[jnrB+0];
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 r00 = _mm_mul_pd(rsq00,rinv00);
572 /* Compute parameters for interactions between i and j atoms */
573 qq00 = _mm_mul_pd(iq0,jq0);
574 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
575 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
577 /* Calculate table index by multiplying r with table scale and truncate to integer */
578 rt = _mm_mul_pd(r00,vftabscale);
579 vfitab = _mm_cvttpd_epi32(rt);
580 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
581 vfitab = _mm_slli_epi32(vfitab,3);
583 /* EWALD ELECTROSTATICS */
585 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
586 ewrt = _mm_mul_pd(r00,ewtabscale);
587 ewitab = _mm_cvttpd_epi32(ewrt);
588 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
589 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
591 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
592 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
594 /* CUBIC SPLINE TABLE DISPERSION */
595 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
596 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
597 GMX_MM_TRANSPOSE2_PD(Y,F);
598 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
599 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
600 GMX_MM_TRANSPOSE2_PD(G,H);
601 Heps = _mm_mul_pd(vfeps,H);
602 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
603 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
604 fvdw6 = _mm_mul_pd(c6_00,FF);
606 /* CUBIC SPLINE TABLE REPULSION */
607 vfitab = _mm_add_epi32(vfitab,ifour);
608 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
609 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
610 GMX_MM_TRANSPOSE2_PD(Y,F);
611 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
612 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
613 GMX_MM_TRANSPOSE2_PD(G,H);
614 Heps = _mm_mul_pd(vfeps,H);
615 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
616 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
617 fvdw12 = _mm_mul_pd(c12_00,FF);
618 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
620 fscal = _mm_add_pd(felec,fvdw);
622 /* Calculate temporary vectorial force */
623 tx = _mm_mul_pd(fscal,dx00);
624 ty = _mm_mul_pd(fscal,dy00);
625 tz = _mm_mul_pd(fscal,dz00);
627 /* Update vectorial force */
628 fix0 = _mm_add_pd(fix0,tx);
629 fiy0 = _mm_add_pd(fiy0,ty);
630 fiz0 = _mm_add_pd(fiz0,tz);
632 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
634 /* Inner loop uses 62 flops */
641 j_coord_offsetA = DIM*jnrA;
643 /* load j atom coordinates */
644 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
647 /* Calculate displacement vector */
648 dx00 = _mm_sub_pd(ix0,jx0);
649 dy00 = _mm_sub_pd(iy0,jy0);
650 dz00 = _mm_sub_pd(iz0,jz0);
652 /* Calculate squared distance and things based on it */
653 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
655 rinv00 = gmx_mm_invsqrt_pd(rsq00);
657 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
659 /* Load parameters for j particles */
660 jq0 = _mm_load_sd(charge+jnrA+0);
661 vdwjidx0A = 2*vdwtype[jnrA+0];
663 /**************************
664 * CALCULATE INTERACTIONS *
665 **************************/
667 r00 = _mm_mul_pd(rsq00,rinv00);
669 /* Compute parameters for interactions between i and j atoms */
670 qq00 = _mm_mul_pd(iq0,jq0);
671 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
673 /* Calculate table index by multiplying r with table scale and truncate to integer */
674 rt = _mm_mul_pd(r00,vftabscale);
675 vfitab = _mm_cvttpd_epi32(rt);
676 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
677 vfitab = _mm_slli_epi32(vfitab,3);
679 /* EWALD ELECTROSTATICS */
681 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
682 ewrt = _mm_mul_pd(r00,ewtabscale);
683 ewitab = _mm_cvttpd_epi32(ewrt);
684 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
685 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
686 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
687 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
689 /* CUBIC SPLINE TABLE DISPERSION */
690 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
691 F = _mm_setzero_pd();
692 GMX_MM_TRANSPOSE2_PD(Y,F);
693 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
694 H = _mm_setzero_pd();
695 GMX_MM_TRANSPOSE2_PD(G,H);
696 Heps = _mm_mul_pd(vfeps,H);
697 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
698 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
699 fvdw6 = _mm_mul_pd(c6_00,FF);
701 /* CUBIC SPLINE TABLE REPULSION */
702 vfitab = _mm_add_epi32(vfitab,ifour);
703 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
704 F = _mm_setzero_pd();
705 GMX_MM_TRANSPOSE2_PD(Y,F);
706 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
707 H = _mm_setzero_pd();
708 GMX_MM_TRANSPOSE2_PD(G,H);
709 Heps = _mm_mul_pd(vfeps,H);
710 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
711 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
712 fvdw12 = _mm_mul_pd(c12_00,FF);
713 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
715 fscal = _mm_add_pd(felec,fvdw);
717 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
719 /* Calculate temporary vectorial force */
720 tx = _mm_mul_pd(fscal,dx00);
721 ty = _mm_mul_pd(fscal,dy00);
722 tz = _mm_mul_pd(fscal,dz00);
724 /* Update vectorial force */
725 fix0 = _mm_add_pd(fix0,tx);
726 fiy0 = _mm_add_pd(fiy0,ty);
727 fiz0 = _mm_add_pd(fiz0,tz);
729 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
731 /* Inner loop uses 62 flops */
734 /* End of innermost loop */
736 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
737 f+i_coord_offset,fshift+i_shift_offset);
739 /* Increment number of inner iterations */
740 inneriter += j_index_end - j_index_start;
742 /* Outer loop uses 7 flops */
745 /* Increment number of outer iterations */
748 /* Update outer/inner flops */
750 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*62);