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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_sse4_1_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_sse4_1_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;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
96 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
103 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
105 __m128i ifour = _mm_set1_epi32(4);
106 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
109 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
111 __m128d dummy_mask,cutoff_mask;
112 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
113 __m128d one = _mm_set1_pd(1.0);
114 __m128d two = _mm_set1_pd(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm_set1_pd(fr->epsfac);
127 charge = mdatoms->chargeA;
128 nvdwtype = fr->ntype;
130 vdwtype = mdatoms->typeA;
132 vftab = kernel_data->table_vdw->data;
133 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
135 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
136 ewtab = fr->ic->tabq_coul_FDV0;
137 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
138 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
143 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
144 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147 /* Avoid stupid compiler warnings */
155 /* Start outer loop over neighborlists */
156 for(iidx=0; iidx<nri; iidx++)
158 /* Load shift vector for this list */
159 i_shift_offset = DIM*shiftidx[iidx];
161 /* Load limits for loop over neighbors */
162 j_index_start = jindex[iidx];
163 j_index_end = jindex[iidx+1];
165 /* Get outer coordinate index */
167 i_coord_offset = DIM*inr;
169 /* Load i particle coords and add shift vector */
170 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
171 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
173 fix0 = _mm_setzero_pd();
174 fiy0 = _mm_setzero_pd();
175 fiz0 = _mm_setzero_pd();
176 fix1 = _mm_setzero_pd();
177 fiy1 = _mm_setzero_pd();
178 fiz1 = _mm_setzero_pd();
179 fix2 = _mm_setzero_pd();
180 fiy2 = _mm_setzero_pd();
181 fiz2 = _mm_setzero_pd();
182 fix3 = _mm_setzero_pd();
183 fiy3 = _mm_setzero_pd();
184 fiz3 = _mm_setzero_pd();
186 /* Reset potential sums */
187 velecsum = _mm_setzero_pd();
188 vvdwsum = _mm_setzero_pd();
190 /* Start inner kernel loop */
191 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
194 /* Get j neighbor index, and coordinate index */
197 j_coord_offsetA = DIM*jnrA;
198 j_coord_offsetB = DIM*jnrB;
200 /* load j atom coordinates */
201 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
204 /* Calculate displacement vector */
205 dx00 = _mm_sub_pd(ix0,jx0);
206 dy00 = _mm_sub_pd(iy0,jy0);
207 dz00 = _mm_sub_pd(iz0,jz0);
208 dx10 = _mm_sub_pd(ix1,jx0);
209 dy10 = _mm_sub_pd(iy1,jy0);
210 dz10 = _mm_sub_pd(iz1,jz0);
211 dx20 = _mm_sub_pd(ix2,jx0);
212 dy20 = _mm_sub_pd(iy2,jy0);
213 dz20 = _mm_sub_pd(iz2,jz0);
214 dx30 = _mm_sub_pd(ix3,jx0);
215 dy30 = _mm_sub_pd(iy3,jy0);
216 dz30 = _mm_sub_pd(iz3,jz0);
218 /* Calculate squared distance and things based on it */
219 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
220 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
221 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
222 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
224 rinv00 = gmx_mm_invsqrt_pd(rsq00);
225 rinv10 = gmx_mm_invsqrt_pd(rsq10);
226 rinv20 = gmx_mm_invsqrt_pd(rsq20);
227 rinv30 = gmx_mm_invsqrt_pd(rsq30);
229 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
230 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
231 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
233 /* Load parameters for j particles */
234 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
235 vdwjidx0A = 2*vdwtype[jnrA+0];
236 vdwjidx0B = 2*vdwtype[jnrB+0];
238 fjx0 = _mm_setzero_pd();
239 fjy0 = _mm_setzero_pd();
240 fjz0 = _mm_setzero_pd();
242 /**************************
243 * CALCULATE INTERACTIONS *
244 **************************/
246 r00 = _mm_mul_pd(rsq00,rinv00);
248 /* Compute parameters for interactions between i and j atoms */
249 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
250 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
252 /* Calculate table index by multiplying r with table scale and truncate to integer */
253 rt = _mm_mul_pd(r00,vftabscale);
254 vfitab = _mm_cvttpd_epi32(rt);
255 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
256 vfitab = _mm_slli_epi32(vfitab,3);
258 /* CUBIC SPLINE TABLE DISPERSION */
259 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
260 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
261 GMX_MM_TRANSPOSE2_PD(Y,F);
262 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
263 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
264 GMX_MM_TRANSPOSE2_PD(G,H);
265 Heps = _mm_mul_pd(vfeps,H);
266 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
267 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
268 vvdw6 = _mm_mul_pd(c6_00,VV);
269 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
270 fvdw6 = _mm_mul_pd(c6_00,FF);
272 /* CUBIC SPLINE TABLE REPULSION */
273 vfitab = _mm_add_epi32(vfitab,ifour);
274 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
275 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
276 GMX_MM_TRANSPOSE2_PD(Y,F);
277 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
278 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
279 GMX_MM_TRANSPOSE2_PD(G,H);
280 Heps = _mm_mul_pd(vfeps,H);
281 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
282 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
283 vvdw12 = _mm_mul_pd(c12_00,VV);
284 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
285 fvdw12 = _mm_mul_pd(c12_00,FF);
286 vvdw = _mm_add_pd(vvdw12,vvdw6);
287 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
289 /* Update potential sum for this i atom from the interaction with this j atom. */
290 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
294 /* Calculate temporary vectorial force */
295 tx = _mm_mul_pd(fscal,dx00);
296 ty = _mm_mul_pd(fscal,dy00);
297 tz = _mm_mul_pd(fscal,dz00);
299 /* Update vectorial force */
300 fix0 = _mm_add_pd(fix0,tx);
301 fiy0 = _mm_add_pd(fiy0,ty);
302 fiz0 = _mm_add_pd(fiz0,tz);
304 fjx0 = _mm_add_pd(fjx0,tx);
305 fjy0 = _mm_add_pd(fjy0,ty);
306 fjz0 = _mm_add_pd(fjz0,tz);
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 r10 = _mm_mul_pd(rsq10,rinv10);
314 /* Compute parameters for interactions between i and j atoms */
315 qq10 = _mm_mul_pd(iq1,jq0);
317 /* EWALD ELECTROSTATICS */
319 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
320 ewrt = _mm_mul_pd(r10,ewtabscale);
321 ewitab = _mm_cvttpd_epi32(ewrt);
322 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
323 ewitab = _mm_slli_epi32(ewitab,2);
324 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
325 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
326 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
327 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
328 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
329 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
330 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
331 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
332 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
333 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 velecsum = _mm_add_pd(velecsum,velec);
340 /* Calculate temporary vectorial force */
341 tx = _mm_mul_pd(fscal,dx10);
342 ty = _mm_mul_pd(fscal,dy10);
343 tz = _mm_mul_pd(fscal,dz10);
345 /* Update vectorial force */
346 fix1 = _mm_add_pd(fix1,tx);
347 fiy1 = _mm_add_pd(fiy1,ty);
348 fiz1 = _mm_add_pd(fiz1,tz);
350 fjx0 = _mm_add_pd(fjx0,tx);
351 fjy0 = _mm_add_pd(fjy0,ty);
352 fjz0 = _mm_add_pd(fjz0,tz);
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 r20 = _mm_mul_pd(rsq20,rinv20);
360 /* Compute parameters for interactions between i and j atoms */
361 qq20 = _mm_mul_pd(iq2,jq0);
363 /* EWALD ELECTROSTATICS */
365 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
366 ewrt = _mm_mul_pd(r20,ewtabscale);
367 ewitab = _mm_cvttpd_epi32(ewrt);
368 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
369 ewitab = _mm_slli_epi32(ewitab,2);
370 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
371 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
372 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
373 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
374 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
375 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
376 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
377 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
378 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
379 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velecsum = _mm_add_pd(velecsum,velec);
386 /* Calculate temporary vectorial force */
387 tx = _mm_mul_pd(fscal,dx20);
388 ty = _mm_mul_pd(fscal,dy20);
389 tz = _mm_mul_pd(fscal,dz20);
391 /* Update vectorial force */
392 fix2 = _mm_add_pd(fix2,tx);
393 fiy2 = _mm_add_pd(fiy2,ty);
394 fiz2 = _mm_add_pd(fiz2,tz);
396 fjx0 = _mm_add_pd(fjx0,tx);
397 fjy0 = _mm_add_pd(fjy0,ty);
398 fjz0 = _mm_add_pd(fjz0,tz);
400 /**************************
401 * CALCULATE INTERACTIONS *
402 **************************/
404 r30 = _mm_mul_pd(rsq30,rinv30);
406 /* Compute parameters for interactions between i and j atoms */
407 qq30 = _mm_mul_pd(iq3,jq0);
409 /* EWALD ELECTROSTATICS */
411 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
412 ewrt = _mm_mul_pd(r30,ewtabscale);
413 ewitab = _mm_cvttpd_epi32(ewrt);
414 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
415 ewitab = _mm_slli_epi32(ewitab,2);
416 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
417 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
418 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
419 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
420 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
421 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
422 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
423 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
424 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
425 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
427 /* Update potential sum for this i atom from the interaction with this j atom. */
428 velecsum = _mm_add_pd(velecsum,velec);
432 /* Calculate temporary vectorial force */
433 tx = _mm_mul_pd(fscal,dx30);
434 ty = _mm_mul_pd(fscal,dy30);
435 tz = _mm_mul_pd(fscal,dz30);
437 /* Update vectorial force */
438 fix3 = _mm_add_pd(fix3,tx);
439 fiy3 = _mm_add_pd(fiy3,ty);
440 fiz3 = _mm_add_pd(fiz3,tz);
442 fjx0 = _mm_add_pd(fjx0,tx);
443 fjy0 = _mm_add_pd(fjy0,ty);
444 fjz0 = _mm_add_pd(fjz0,tz);
446 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
448 /* Inner loop uses 182 flops */
455 j_coord_offsetA = DIM*jnrA;
457 /* load j atom coordinates */
458 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
461 /* Calculate displacement vector */
462 dx00 = _mm_sub_pd(ix0,jx0);
463 dy00 = _mm_sub_pd(iy0,jy0);
464 dz00 = _mm_sub_pd(iz0,jz0);
465 dx10 = _mm_sub_pd(ix1,jx0);
466 dy10 = _mm_sub_pd(iy1,jy0);
467 dz10 = _mm_sub_pd(iz1,jz0);
468 dx20 = _mm_sub_pd(ix2,jx0);
469 dy20 = _mm_sub_pd(iy2,jy0);
470 dz20 = _mm_sub_pd(iz2,jz0);
471 dx30 = _mm_sub_pd(ix3,jx0);
472 dy30 = _mm_sub_pd(iy3,jy0);
473 dz30 = _mm_sub_pd(iz3,jz0);
475 /* Calculate squared distance and things based on it */
476 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
477 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
478 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
479 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
481 rinv00 = gmx_mm_invsqrt_pd(rsq00);
482 rinv10 = gmx_mm_invsqrt_pd(rsq10);
483 rinv20 = gmx_mm_invsqrt_pd(rsq20);
484 rinv30 = gmx_mm_invsqrt_pd(rsq30);
486 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
487 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
488 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
490 /* Load parameters for j particles */
491 jq0 = _mm_load_sd(charge+jnrA+0);
492 vdwjidx0A = 2*vdwtype[jnrA+0];
494 fjx0 = _mm_setzero_pd();
495 fjy0 = _mm_setzero_pd();
496 fjz0 = _mm_setzero_pd();
498 /**************************
499 * CALCULATE INTERACTIONS *
500 **************************/
502 r00 = _mm_mul_pd(rsq00,rinv00);
504 /* Compute parameters for interactions between i and j atoms */
505 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
507 /* Calculate table index by multiplying r with table scale and truncate to integer */
508 rt = _mm_mul_pd(r00,vftabscale);
509 vfitab = _mm_cvttpd_epi32(rt);
510 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
511 vfitab = _mm_slli_epi32(vfitab,3);
513 /* CUBIC SPLINE TABLE DISPERSION */
514 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
515 F = _mm_setzero_pd();
516 GMX_MM_TRANSPOSE2_PD(Y,F);
517 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
518 H = _mm_setzero_pd();
519 GMX_MM_TRANSPOSE2_PD(G,H);
520 Heps = _mm_mul_pd(vfeps,H);
521 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
522 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
523 vvdw6 = _mm_mul_pd(c6_00,VV);
524 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
525 fvdw6 = _mm_mul_pd(c6_00,FF);
527 /* CUBIC SPLINE TABLE REPULSION */
528 vfitab = _mm_add_epi32(vfitab,ifour);
529 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
530 F = _mm_setzero_pd();
531 GMX_MM_TRANSPOSE2_PD(Y,F);
532 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
533 H = _mm_setzero_pd();
534 GMX_MM_TRANSPOSE2_PD(G,H);
535 Heps = _mm_mul_pd(vfeps,H);
536 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
537 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
538 vvdw12 = _mm_mul_pd(c12_00,VV);
539 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
540 fvdw12 = _mm_mul_pd(c12_00,FF);
541 vvdw = _mm_add_pd(vvdw12,vvdw6);
542 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
546 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
550 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
552 /* Calculate temporary vectorial force */
553 tx = _mm_mul_pd(fscal,dx00);
554 ty = _mm_mul_pd(fscal,dy00);
555 tz = _mm_mul_pd(fscal,dz00);
557 /* Update vectorial force */
558 fix0 = _mm_add_pd(fix0,tx);
559 fiy0 = _mm_add_pd(fiy0,ty);
560 fiz0 = _mm_add_pd(fiz0,tz);
562 fjx0 = _mm_add_pd(fjx0,tx);
563 fjy0 = _mm_add_pd(fjy0,ty);
564 fjz0 = _mm_add_pd(fjz0,tz);
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 r10 = _mm_mul_pd(rsq10,rinv10);
572 /* Compute parameters for interactions between i and j atoms */
573 qq10 = _mm_mul_pd(iq1,jq0);
575 /* EWALD ELECTROSTATICS */
577 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
578 ewrt = _mm_mul_pd(r10,ewtabscale);
579 ewitab = _mm_cvttpd_epi32(ewrt);
580 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
581 ewitab = _mm_slli_epi32(ewitab,2);
582 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
583 ewtabD = _mm_setzero_pd();
584 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
585 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
586 ewtabFn = _mm_setzero_pd();
587 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
588 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
589 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
590 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
591 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
593 /* Update potential sum for this i atom from the interaction with this j atom. */
594 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
595 velecsum = _mm_add_pd(velecsum,velec);
599 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
601 /* Calculate temporary vectorial force */
602 tx = _mm_mul_pd(fscal,dx10);
603 ty = _mm_mul_pd(fscal,dy10);
604 tz = _mm_mul_pd(fscal,dz10);
606 /* Update vectorial force */
607 fix1 = _mm_add_pd(fix1,tx);
608 fiy1 = _mm_add_pd(fiy1,ty);
609 fiz1 = _mm_add_pd(fiz1,tz);
611 fjx0 = _mm_add_pd(fjx0,tx);
612 fjy0 = _mm_add_pd(fjy0,ty);
613 fjz0 = _mm_add_pd(fjz0,tz);
615 /**************************
616 * CALCULATE INTERACTIONS *
617 **************************/
619 r20 = _mm_mul_pd(rsq20,rinv20);
621 /* Compute parameters for interactions between i and j atoms */
622 qq20 = _mm_mul_pd(iq2,jq0);
624 /* EWALD ELECTROSTATICS */
626 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
627 ewrt = _mm_mul_pd(r20,ewtabscale);
628 ewitab = _mm_cvttpd_epi32(ewrt);
629 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
630 ewitab = _mm_slli_epi32(ewitab,2);
631 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
632 ewtabD = _mm_setzero_pd();
633 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
634 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
635 ewtabFn = _mm_setzero_pd();
636 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
637 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
638 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
639 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
640 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
642 /* Update potential sum for this i atom from the interaction with this j atom. */
643 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
644 velecsum = _mm_add_pd(velecsum,velec);
648 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
650 /* Calculate temporary vectorial force */
651 tx = _mm_mul_pd(fscal,dx20);
652 ty = _mm_mul_pd(fscal,dy20);
653 tz = _mm_mul_pd(fscal,dz20);
655 /* Update vectorial force */
656 fix2 = _mm_add_pd(fix2,tx);
657 fiy2 = _mm_add_pd(fiy2,ty);
658 fiz2 = _mm_add_pd(fiz2,tz);
660 fjx0 = _mm_add_pd(fjx0,tx);
661 fjy0 = _mm_add_pd(fjy0,ty);
662 fjz0 = _mm_add_pd(fjz0,tz);
664 /**************************
665 * CALCULATE INTERACTIONS *
666 **************************/
668 r30 = _mm_mul_pd(rsq30,rinv30);
670 /* Compute parameters for interactions between i and j atoms */
671 qq30 = _mm_mul_pd(iq3,jq0);
673 /* EWALD ELECTROSTATICS */
675 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
676 ewrt = _mm_mul_pd(r30,ewtabscale);
677 ewitab = _mm_cvttpd_epi32(ewrt);
678 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
679 ewitab = _mm_slli_epi32(ewitab,2);
680 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
681 ewtabD = _mm_setzero_pd();
682 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
683 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
684 ewtabFn = _mm_setzero_pd();
685 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
686 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
687 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
688 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
689 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
691 /* Update potential sum for this i atom from the interaction with this j atom. */
692 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
693 velecsum = _mm_add_pd(velecsum,velec);
697 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
699 /* Calculate temporary vectorial force */
700 tx = _mm_mul_pd(fscal,dx30);
701 ty = _mm_mul_pd(fscal,dy30);
702 tz = _mm_mul_pd(fscal,dz30);
704 /* Update vectorial force */
705 fix3 = _mm_add_pd(fix3,tx);
706 fiy3 = _mm_add_pd(fiy3,ty);
707 fiz3 = _mm_add_pd(fiz3,tz);
709 fjx0 = _mm_add_pd(fjx0,tx);
710 fjy0 = _mm_add_pd(fjy0,ty);
711 fjz0 = _mm_add_pd(fjz0,tz);
713 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
715 /* Inner loop uses 182 flops */
718 /* End of innermost loop */
720 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
721 f+i_coord_offset,fshift+i_shift_offset);
724 /* Update potential energies */
725 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
726 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
728 /* Increment number of inner iterations */
729 inneriter += j_index_end - j_index_start;
731 /* Outer loop uses 26 flops */
734 /* Increment number of outer iterations */
737 /* Update outer/inner flops */
739 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*182);
742 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sse4_1_double
743 * Electrostatics interaction: Ewald
744 * VdW interaction: CubicSplineTable
745 * Geometry: Water4-Particle
746 * Calculate force/pot: Force
749 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sse4_1_double
750 (t_nblist * gmx_restrict nlist,
751 rvec * gmx_restrict xx,
752 rvec * gmx_restrict ff,
753 t_forcerec * gmx_restrict fr,
754 t_mdatoms * gmx_restrict mdatoms,
755 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
756 t_nrnb * gmx_restrict nrnb)
758 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
759 * just 0 for non-waters.
760 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
761 * jnr indices corresponding to data put in the four positions in the SIMD register.
763 int i_shift_offset,i_coord_offset,outeriter,inneriter;
764 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
766 int j_coord_offsetA,j_coord_offsetB;
767 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
769 real *shiftvec,*fshift,*x,*f;
770 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
772 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
774 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
776 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
778 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
779 int vdwjidx0A,vdwjidx0B;
780 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
781 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
782 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
783 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
784 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
785 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
788 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
791 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
792 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
794 __m128i ifour = _mm_set1_epi32(4);
795 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
798 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
800 __m128d dummy_mask,cutoff_mask;
801 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
802 __m128d one = _mm_set1_pd(1.0);
803 __m128d two = _mm_set1_pd(2.0);
809 jindex = nlist->jindex;
811 shiftidx = nlist->shift;
813 shiftvec = fr->shift_vec[0];
814 fshift = fr->fshift[0];
815 facel = _mm_set1_pd(fr->epsfac);
816 charge = mdatoms->chargeA;
817 nvdwtype = fr->ntype;
819 vdwtype = mdatoms->typeA;
821 vftab = kernel_data->table_vdw->data;
822 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
824 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
825 ewtab = fr->ic->tabq_coul_F;
826 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
827 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
829 /* Setup water-specific parameters */
830 inr = nlist->iinr[0];
831 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
832 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
833 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
834 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
836 /* Avoid stupid compiler warnings */
844 /* Start outer loop over neighborlists */
845 for(iidx=0; iidx<nri; iidx++)
847 /* Load shift vector for this list */
848 i_shift_offset = DIM*shiftidx[iidx];
850 /* Load limits for loop over neighbors */
851 j_index_start = jindex[iidx];
852 j_index_end = jindex[iidx+1];
854 /* Get outer coordinate index */
856 i_coord_offset = DIM*inr;
858 /* Load i particle coords and add shift vector */
859 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
860 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
862 fix0 = _mm_setzero_pd();
863 fiy0 = _mm_setzero_pd();
864 fiz0 = _mm_setzero_pd();
865 fix1 = _mm_setzero_pd();
866 fiy1 = _mm_setzero_pd();
867 fiz1 = _mm_setzero_pd();
868 fix2 = _mm_setzero_pd();
869 fiy2 = _mm_setzero_pd();
870 fiz2 = _mm_setzero_pd();
871 fix3 = _mm_setzero_pd();
872 fiy3 = _mm_setzero_pd();
873 fiz3 = _mm_setzero_pd();
875 /* Start inner kernel loop */
876 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
879 /* Get j neighbor index, and coordinate index */
882 j_coord_offsetA = DIM*jnrA;
883 j_coord_offsetB = DIM*jnrB;
885 /* load j atom coordinates */
886 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
889 /* Calculate displacement vector */
890 dx00 = _mm_sub_pd(ix0,jx0);
891 dy00 = _mm_sub_pd(iy0,jy0);
892 dz00 = _mm_sub_pd(iz0,jz0);
893 dx10 = _mm_sub_pd(ix1,jx0);
894 dy10 = _mm_sub_pd(iy1,jy0);
895 dz10 = _mm_sub_pd(iz1,jz0);
896 dx20 = _mm_sub_pd(ix2,jx0);
897 dy20 = _mm_sub_pd(iy2,jy0);
898 dz20 = _mm_sub_pd(iz2,jz0);
899 dx30 = _mm_sub_pd(ix3,jx0);
900 dy30 = _mm_sub_pd(iy3,jy0);
901 dz30 = _mm_sub_pd(iz3,jz0);
903 /* Calculate squared distance and things based on it */
904 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
905 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
906 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
907 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
909 rinv00 = gmx_mm_invsqrt_pd(rsq00);
910 rinv10 = gmx_mm_invsqrt_pd(rsq10);
911 rinv20 = gmx_mm_invsqrt_pd(rsq20);
912 rinv30 = gmx_mm_invsqrt_pd(rsq30);
914 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
915 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
916 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
918 /* Load parameters for j particles */
919 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
920 vdwjidx0A = 2*vdwtype[jnrA+0];
921 vdwjidx0B = 2*vdwtype[jnrB+0];
923 fjx0 = _mm_setzero_pd();
924 fjy0 = _mm_setzero_pd();
925 fjz0 = _mm_setzero_pd();
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 r00 = _mm_mul_pd(rsq00,rinv00);
933 /* Compute parameters for interactions between i and j atoms */
934 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
935 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
937 /* Calculate table index by multiplying r with table scale and truncate to integer */
938 rt = _mm_mul_pd(r00,vftabscale);
939 vfitab = _mm_cvttpd_epi32(rt);
940 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
941 vfitab = _mm_slli_epi32(vfitab,3);
943 /* CUBIC SPLINE TABLE DISPERSION */
944 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
945 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
946 GMX_MM_TRANSPOSE2_PD(Y,F);
947 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
948 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
949 GMX_MM_TRANSPOSE2_PD(G,H);
950 Heps = _mm_mul_pd(vfeps,H);
951 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
952 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
953 fvdw6 = _mm_mul_pd(c6_00,FF);
955 /* CUBIC SPLINE TABLE REPULSION */
956 vfitab = _mm_add_epi32(vfitab,ifour);
957 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
958 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
959 GMX_MM_TRANSPOSE2_PD(Y,F);
960 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
961 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
962 GMX_MM_TRANSPOSE2_PD(G,H);
963 Heps = _mm_mul_pd(vfeps,H);
964 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
965 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
966 fvdw12 = _mm_mul_pd(c12_00,FF);
967 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
971 /* Calculate temporary vectorial force */
972 tx = _mm_mul_pd(fscal,dx00);
973 ty = _mm_mul_pd(fscal,dy00);
974 tz = _mm_mul_pd(fscal,dz00);
976 /* Update vectorial force */
977 fix0 = _mm_add_pd(fix0,tx);
978 fiy0 = _mm_add_pd(fiy0,ty);
979 fiz0 = _mm_add_pd(fiz0,tz);
981 fjx0 = _mm_add_pd(fjx0,tx);
982 fjy0 = _mm_add_pd(fjy0,ty);
983 fjz0 = _mm_add_pd(fjz0,tz);
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 r10 = _mm_mul_pd(rsq10,rinv10);
991 /* Compute parameters for interactions between i and j atoms */
992 qq10 = _mm_mul_pd(iq1,jq0);
994 /* EWALD ELECTROSTATICS */
996 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
997 ewrt = _mm_mul_pd(r10,ewtabscale);
998 ewitab = _mm_cvttpd_epi32(ewrt);
999 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1000 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1002 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1003 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1007 /* Calculate temporary vectorial force */
1008 tx = _mm_mul_pd(fscal,dx10);
1009 ty = _mm_mul_pd(fscal,dy10);
1010 tz = _mm_mul_pd(fscal,dz10);
1012 /* Update vectorial force */
1013 fix1 = _mm_add_pd(fix1,tx);
1014 fiy1 = _mm_add_pd(fiy1,ty);
1015 fiz1 = _mm_add_pd(fiz1,tz);
1017 fjx0 = _mm_add_pd(fjx0,tx);
1018 fjy0 = _mm_add_pd(fjy0,ty);
1019 fjz0 = _mm_add_pd(fjz0,tz);
1021 /**************************
1022 * CALCULATE INTERACTIONS *
1023 **************************/
1025 r20 = _mm_mul_pd(rsq20,rinv20);
1027 /* Compute parameters for interactions between i and j atoms */
1028 qq20 = _mm_mul_pd(iq2,jq0);
1030 /* EWALD ELECTROSTATICS */
1032 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1033 ewrt = _mm_mul_pd(r20,ewtabscale);
1034 ewitab = _mm_cvttpd_epi32(ewrt);
1035 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1036 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1038 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1039 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1043 /* Calculate temporary vectorial force */
1044 tx = _mm_mul_pd(fscal,dx20);
1045 ty = _mm_mul_pd(fscal,dy20);
1046 tz = _mm_mul_pd(fscal,dz20);
1048 /* Update vectorial force */
1049 fix2 = _mm_add_pd(fix2,tx);
1050 fiy2 = _mm_add_pd(fiy2,ty);
1051 fiz2 = _mm_add_pd(fiz2,tz);
1053 fjx0 = _mm_add_pd(fjx0,tx);
1054 fjy0 = _mm_add_pd(fjy0,ty);
1055 fjz0 = _mm_add_pd(fjz0,tz);
1057 /**************************
1058 * CALCULATE INTERACTIONS *
1059 **************************/
1061 r30 = _mm_mul_pd(rsq30,rinv30);
1063 /* Compute parameters for interactions between i and j atoms */
1064 qq30 = _mm_mul_pd(iq3,jq0);
1066 /* EWALD ELECTROSTATICS */
1068 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1069 ewrt = _mm_mul_pd(r30,ewtabscale);
1070 ewitab = _mm_cvttpd_epi32(ewrt);
1071 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1072 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1074 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1075 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1079 /* Calculate temporary vectorial force */
1080 tx = _mm_mul_pd(fscal,dx30);
1081 ty = _mm_mul_pd(fscal,dy30);
1082 tz = _mm_mul_pd(fscal,dz30);
1084 /* Update vectorial force */
1085 fix3 = _mm_add_pd(fix3,tx);
1086 fiy3 = _mm_add_pd(fiy3,ty);
1087 fiz3 = _mm_add_pd(fiz3,tz);
1089 fjx0 = _mm_add_pd(fjx0,tx);
1090 fjy0 = _mm_add_pd(fjy0,ty);
1091 fjz0 = _mm_add_pd(fjz0,tz);
1093 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1095 /* Inner loop uses 159 flops */
1098 if(jidx<j_index_end)
1102 j_coord_offsetA = DIM*jnrA;
1104 /* load j atom coordinates */
1105 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1108 /* Calculate displacement vector */
1109 dx00 = _mm_sub_pd(ix0,jx0);
1110 dy00 = _mm_sub_pd(iy0,jy0);
1111 dz00 = _mm_sub_pd(iz0,jz0);
1112 dx10 = _mm_sub_pd(ix1,jx0);
1113 dy10 = _mm_sub_pd(iy1,jy0);
1114 dz10 = _mm_sub_pd(iz1,jz0);
1115 dx20 = _mm_sub_pd(ix2,jx0);
1116 dy20 = _mm_sub_pd(iy2,jy0);
1117 dz20 = _mm_sub_pd(iz2,jz0);
1118 dx30 = _mm_sub_pd(ix3,jx0);
1119 dy30 = _mm_sub_pd(iy3,jy0);
1120 dz30 = _mm_sub_pd(iz3,jz0);
1122 /* Calculate squared distance and things based on it */
1123 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1124 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1125 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1126 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1128 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1129 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1130 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1131 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1133 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1134 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1135 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1137 /* Load parameters for j particles */
1138 jq0 = _mm_load_sd(charge+jnrA+0);
1139 vdwjidx0A = 2*vdwtype[jnrA+0];
1141 fjx0 = _mm_setzero_pd();
1142 fjy0 = _mm_setzero_pd();
1143 fjz0 = _mm_setzero_pd();
1145 /**************************
1146 * CALCULATE INTERACTIONS *
1147 **************************/
1149 r00 = _mm_mul_pd(rsq00,rinv00);
1151 /* Compute parameters for interactions between i and j atoms */
1152 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1154 /* Calculate table index by multiplying r with table scale and truncate to integer */
1155 rt = _mm_mul_pd(r00,vftabscale);
1156 vfitab = _mm_cvttpd_epi32(rt);
1157 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1158 vfitab = _mm_slli_epi32(vfitab,3);
1160 /* CUBIC SPLINE TABLE DISPERSION */
1161 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1162 F = _mm_setzero_pd();
1163 GMX_MM_TRANSPOSE2_PD(Y,F);
1164 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1165 H = _mm_setzero_pd();
1166 GMX_MM_TRANSPOSE2_PD(G,H);
1167 Heps = _mm_mul_pd(vfeps,H);
1168 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1169 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1170 fvdw6 = _mm_mul_pd(c6_00,FF);
1172 /* CUBIC SPLINE TABLE REPULSION */
1173 vfitab = _mm_add_epi32(vfitab,ifour);
1174 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1175 F = _mm_setzero_pd();
1176 GMX_MM_TRANSPOSE2_PD(Y,F);
1177 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1178 H = _mm_setzero_pd();
1179 GMX_MM_TRANSPOSE2_PD(G,H);
1180 Heps = _mm_mul_pd(vfeps,H);
1181 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1182 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1183 fvdw12 = _mm_mul_pd(c12_00,FF);
1184 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1188 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1190 /* Calculate temporary vectorial force */
1191 tx = _mm_mul_pd(fscal,dx00);
1192 ty = _mm_mul_pd(fscal,dy00);
1193 tz = _mm_mul_pd(fscal,dz00);
1195 /* Update vectorial force */
1196 fix0 = _mm_add_pd(fix0,tx);
1197 fiy0 = _mm_add_pd(fiy0,ty);
1198 fiz0 = _mm_add_pd(fiz0,tz);
1200 fjx0 = _mm_add_pd(fjx0,tx);
1201 fjy0 = _mm_add_pd(fjy0,ty);
1202 fjz0 = _mm_add_pd(fjz0,tz);
1204 /**************************
1205 * CALCULATE INTERACTIONS *
1206 **************************/
1208 r10 = _mm_mul_pd(rsq10,rinv10);
1210 /* Compute parameters for interactions between i and j atoms */
1211 qq10 = _mm_mul_pd(iq1,jq0);
1213 /* EWALD ELECTROSTATICS */
1215 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1216 ewrt = _mm_mul_pd(r10,ewtabscale);
1217 ewitab = _mm_cvttpd_epi32(ewrt);
1218 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1219 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1220 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1221 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1225 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1227 /* Calculate temporary vectorial force */
1228 tx = _mm_mul_pd(fscal,dx10);
1229 ty = _mm_mul_pd(fscal,dy10);
1230 tz = _mm_mul_pd(fscal,dz10);
1232 /* Update vectorial force */
1233 fix1 = _mm_add_pd(fix1,tx);
1234 fiy1 = _mm_add_pd(fiy1,ty);
1235 fiz1 = _mm_add_pd(fiz1,tz);
1237 fjx0 = _mm_add_pd(fjx0,tx);
1238 fjy0 = _mm_add_pd(fjy0,ty);
1239 fjz0 = _mm_add_pd(fjz0,tz);
1241 /**************************
1242 * CALCULATE INTERACTIONS *
1243 **************************/
1245 r20 = _mm_mul_pd(rsq20,rinv20);
1247 /* Compute parameters for interactions between i and j atoms */
1248 qq20 = _mm_mul_pd(iq2,jq0);
1250 /* EWALD ELECTROSTATICS */
1252 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1253 ewrt = _mm_mul_pd(r20,ewtabscale);
1254 ewitab = _mm_cvttpd_epi32(ewrt);
1255 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1256 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1257 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1258 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1262 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1264 /* Calculate temporary vectorial force */
1265 tx = _mm_mul_pd(fscal,dx20);
1266 ty = _mm_mul_pd(fscal,dy20);
1267 tz = _mm_mul_pd(fscal,dz20);
1269 /* Update vectorial force */
1270 fix2 = _mm_add_pd(fix2,tx);
1271 fiy2 = _mm_add_pd(fiy2,ty);
1272 fiz2 = _mm_add_pd(fiz2,tz);
1274 fjx0 = _mm_add_pd(fjx0,tx);
1275 fjy0 = _mm_add_pd(fjy0,ty);
1276 fjz0 = _mm_add_pd(fjz0,tz);
1278 /**************************
1279 * CALCULATE INTERACTIONS *
1280 **************************/
1282 r30 = _mm_mul_pd(rsq30,rinv30);
1284 /* Compute parameters for interactions between i and j atoms */
1285 qq30 = _mm_mul_pd(iq3,jq0);
1287 /* EWALD ELECTROSTATICS */
1289 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1290 ewrt = _mm_mul_pd(r30,ewtabscale);
1291 ewitab = _mm_cvttpd_epi32(ewrt);
1292 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1293 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1294 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1295 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1299 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1301 /* Calculate temporary vectorial force */
1302 tx = _mm_mul_pd(fscal,dx30);
1303 ty = _mm_mul_pd(fscal,dy30);
1304 tz = _mm_mul_pd(fscal,dz30);
1306 /* Update vectorial force */
1307 fix3 = _mm_add_pd(fix3,tx);
1308 fiy3 = _mm_add_pd(fiy3,ty);
1309 fiz3 = _mm_add_pd(fiz3,tz);
1311 fjx0 = _mm_add_pd(fjx0,tx);
1312 fjy0 = _mm_add_pd(fjy0,ty);
1313 fjz0 = _mm_add_pd(fjz0,tz);
1315 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1317 /* Inner loop uses 159 flops */
1320 /* End of innermost loop */
1322 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1323 f+i_coord_offset,fshift+i_shift_offset);
1325 /* Increment number of inner iterations */
1326 inneriter += j_index_end - j_index_start;
1328 /* Outer loop uses 24 flops */
1331 /* Increment number of outer iterations */
1334 /* Update outer/inner flops */
1336 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*159);