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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"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_sse2_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_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;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
100 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128i ifour = _mm_set1_epi32(4);
103 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
106 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
108 __m128d dummy_mask,cutoff_mask;
109 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
110 __m128d one = _mm_set1_pd(1.0);
111 __m128d two = _mm_set1_pd(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_pd(fr->epsfac);
124 charge = mdatoms->chargeA;
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 vftab = kernel_data->table_vdw->data;
130 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
132 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
133 ewtab = fr->ic->tabq_coul_FDV0;
134 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
135 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[0];
139 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
140 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
141 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
142 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
144 /* Avoid stupid compiler warnings */
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
170 fix0 = _mm_setzero_pd();
171 fiy0 = _mm_setzero_pd();
172 fiz0 = _mm_setzero_pd();
173 fix1 = _mm_setzero_pd();
174 fiy1 = _mm_setzero_pd();
175 fiz1 = _mm_setzero_pd();
176 fix2 = _mm_setzero_pd();
177 fiy2 = _mm_setzero_pd();
178 fiz2 = _mm_setzero_pd();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_pd();
182 vvdwsum = _mm_setzero_pd();
184 /* Start inner kernel loop */
185 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
188 /* Get j neighbor index, and coordinate index */
191 j_coord_offsetA = DIM*jnrA;
192 j_coord_offsetB = DIM*jnrB;
194 /* load j atom coordinates */
195 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
198 /* Calculate displacement vector */
199 dx00 = _mm_sub_pd(ix0,jx0);
200 dy00 = _mm_sub_pd(iy0,jy0);
201 dz00 = _mm_sub_pd(iz0,jz0);
202 dx10 = _mm_sub_pd(ix1,jx0);
203 dy10 = _mm_sub_pd(iy1,jy0);
204 dz10 = _mm_sub_pd(iz1,jz0);
205 dx20 = _mm_sub_pd(ix2,jx0);
206 dy20 = _mm_sub_pd(iy2,jy0);
207 dz20 = _mm_sub_pd(iz2,jz0);
209 /* Calculate squared distance and things based on it */
210 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
211 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
212 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
214 rinv00 = gmx_mm_invsqrt_pd(rsq00);
215 rinv10 = gmx_mm_invsqrt_pd(rsq10);
216 rinv20 = gmx_mm_invsqrt_pd(rsq20);
218 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
219 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
220 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
222 /* Load parameters for j particles */
223 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
224 vdwjidx0A = 2*vdwtype[jnrA+0];
225 vdwjidx0B = 2*vdwtype[jnrB+0];
227 fjx0 = _mm_setzero_pd();
228 fjy0 = _mm_setzero_pd();
229 fjz0 = _mm_setzero_pd();
231 /**************************
232 * CALCULATE INTERACTIONS *
233 **************************/
235 r00 = _mm_mul_pd(rsq00,rinv00);
237 /* Compute parameters for interactions between i and j atoms */
238 qq00 = _mm_mul_pd(iq0,jq0);
239 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
240 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
242 /* Calculate table index by multiplying r with table scale and truncate to integer */
243 rt = _mm_mul_pd(r00,vftabscale);
244 vfitab = _mm_cvttpd_epi32(rt);
245 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
246 vfitab = _mm_slli_epi32(vfitab,3);
248 /* EWALD ELECTROSTATICS */
250 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
251 ewrt = _mm_mul_pd(r00,ewtabscale);
252 ewitab = _mm_cvttpd_epi32(ewrt);
253 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
254 ewitab = _mm_slli_epi32(ewitab,2);
255 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
256 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
257 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
258 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
259 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
260 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
261 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
262 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
263 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
264 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
266 /* CUBIC SPLINE TABLE DISPERSION */
267 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
268 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
269 GMX_MM_TRANSPOSE2_PD(Y,F);
270 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
271 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
272 GMX_MM_TRANSPOSE2_PD(G,H);
273 Heps = _mm_mul_pd(vfeps,H);
274 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
275 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
276 vvdw6 = _mm_mul_pd(c6_00,VV);
277 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
278 fvdw6 = _mm_mul_pd(c6_00,FF);
280 /* CUBIC SPLINE TABLE REPULSION */
281 vfitab = _mm_add_epi32(vfitab,ifour);
282 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
283 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
284 GMX_MM_TRANSPOSE2_PD(Y,F);
285 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
286 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
287 GMX_MM_TRANSPOSE2_PD(G,H);
288 Heps = _mm_mul_pd(vfeps,H);
289 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
290 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
291 vvdw12 = _mm_mul_pd(c12_00,VV);
292 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
293 fvdw12 = _mm_mul_pd(c12_00,FF);
294 vvdw = _mm_add_pd(vvdw12,vvdw6);
295 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
297 /* Update potential sum for this i atom from the interaction with this j atom. */
298 velecsum = _mm_add_pd(velecsum,velec);
299 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
301 fscal = _mm_add_pd(felec,fvdw);
303 /* Calculate temporary vectorial force */
304 tx = _mm_mul_pd(fscal,dx00);
305 ty = _mm_mul_pd(fscal,dy00);
306 tz = _mm_mul_pd(fscal,dz00);
308 /* Update vectorial force */
309 fix0 = _mm_add_pd(fix0,tx);
310 fiy0 = _mm_add_pd(fiy0,ty);
311 fiz0 = _mm_add_pd(fiz0,tz);
313 fjx0 = _mm_add_pd(fjx0,tx);
314 fjy0 = _mm_add_pd(fjy0,ty);
315 fjz0 = _mm_add_pd(fjz0,tz);
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 r10 = _mm_mul_pd(rsq10,rinv10);
323 /* Compute parameters for interactions between i and j atoms */
324 qq10 = _mm_mul_pd(iq1,jq0);
326 /* EWALD ELECTROSTATICS */
328 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
329 ewrt = _mm_mul_pd(r10,ewtabscale);
330 ewitab = _mm_cvttpd_epi32(ewrt);
331 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
332 ewitab = _mm_slli_epi32(ewitab,2);
333 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
334 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
335 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
336 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
337 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
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(qq10,_mm_sub_pd(rinv10,velec));
342 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velecsum = _mm_add_pd(velecsum,velec);
349 /* Calculate temporary vectorial force */
350 tx = _mm_mul_pd(fscal,dx10);
351 ty = _mm_mul_pd(fscal,dy10);
352 tz = _mm_mul_pd(fscal,dz10);
354 /* Update vectorial force */
355 fix1 = _mm_add_pd(fix1,tx);
356 fiy1 = _mm_add_pd(fiy1,ty);
357 fiz1 = _mm_add_pd(fiz1,tz);
359 fjx0 = _mm_add_pd(fjx0,tx);
360 fjy0 = _mm_add_pd(fjy0,ty);
361 fjz0 = _mm_add_pd(fjz0,tz);
363 /**************************
364 * CALCULATE INTERACTIONS *
365 **************************/
367 r20 = _mm_mul_pd(rsq20,rinv20);
369 /* Compute parameters for interactions between i and j atoms */
370 qq20 = _mm_mul_pd(iq2,jq0);
372 /* EWALD ELECTROSTATICS */
374 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
375 ewrt = _mm_mul_pd(r20,ewtabscale);
376 ewitab = _mm_cvttpd_epi32(ewrt);
377 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
378 ewitab = _mm_slli_epi32(ewitab,2);
379 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
380 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
381 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
382 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
383 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
384 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
385 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
386 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
387 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
388 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
390 /* Update potential sum for this i atom from the interaction with this j atom. */
391 velecsum = _mm_add_pd(velecsum,velec);
395 /* Calculate temporary vectorial force */
396 tx = _mm_mul_pd(fscal,dx20);
397 ty = _mm_mul_pd(fscal,dy20);
398 tz = _mm_mul_pd(fscal,dz20);
400 /* Update vectorial force */
401 fix2 = _mm_add_pd(fix2,tx);
402 fiy2 = _mm_add_pd(fiy2,ty);
403 fiz2 = _mm_add_pd(fiz2,tz);
405 fjx0 = _mm_add_pd(fjx0,tx);
406 fjy0 = _mm_add_pd(fjy0,ty);
407 fjz0 = _mm_add_pd(fjz0,tz);
409 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
411 /* Inner loop uses 160 flops */
418 j_coord_offsetA = DIM*jnrA;
420 /* load j atom coordinates */
421 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
424 /* Calculate displacement vector */
425 dx00 = _mm_sub_pd(ix0,jx0);
426 dy00 = _mm_sub_pd(iy0,jy0);
427 dz00 = _mm_sub_pd(iz0,jz0);
428 dx10 = _mm_sub_pd(ix1,jx0);
429 dy10 = _mm_sub_pd(iy1,jy0);
430 dz10 = _mm_sub_pd(iz1,jz0);
431 dx20 = _mm_sub_pd(ix2,jx0);
432 dy20 = _mm_sub_pd(iy2,jy0);
433 dz20 = _mm_sub_pd(iz2,jz0);
435 /* Calculate squared distance and things based on it */
436 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
437 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
438 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
440 rinv00 = gmx_mm_invsqrt_pd(rsq00);
441 rinv10 = gmx_mm_invsqrt_pd(rsq10);
442 rinv20 = gmx_mm_invsqrt_pd(rsq20);
444 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
445 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
446 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
448 /* Load parameters for j particles */
449 jq0 = _mm_load_sd(charge+jnrA+0);
450 vdwjidx0A = 2*vdwtype[jnrA+0];
452 fjx0 = _mm_setzero_pd();
453 fjy0 = _mm_setzero_pd();
454 fjz0 = _mm_setzero_pd();
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 r00 = _mm_mul_pd(rsq00,rinv00);
462 /* Compute parameters for interactions between i and j atoms */
463 qq00 = _mm_mul_pd(iq0,jq0);
464 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
466 /* Calculate table index by multiplying r with table scale and truncate to integer */
467 rt = _mm_mul_pd(r00,vftabscale);
468 vfitab = _mm_cvttpd_epi32(rt);
469 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
470 vfitab = _mm_slli_epi32(vfitab,3);
472 /* EWALD ELECTROSTATICS */
474 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
475 ewrt = _mm_mul_pd(r00,ewtabscale);
476 ewitab = _mm_cvttpd_epi32(ewrt);
477 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
478 ewitab = _mm_slli_epi32(ewitab,2);
479 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
480 ewtabD = _mm_setzero_pd();
481 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
482 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
483 ewtabFn = _mm_setzero_pd();
484 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
485 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
486 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
487 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
488 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
490 /* CUBIC SPLINE TABLE DISPERSION */
491 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
492 F = _mm_setzero_pd();
493 GMX_MM_TRANSPOSE2_PD(Y,F);
494 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
495 H = _mm_setzero_pd();
496 GMX_MM_TRANSPOSE2_PD(G,H);
497 Heps = _mm_mul_pd(vfeps,H);
498 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
499 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
500 vvdw6 = _mm_mul_pd(c6_00,VV);
501 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
502 fvdw6 = _mm_mul_pd(c6_00,FF);
504 /* CUBIC SPLINE TABLE REPULSION */
505 vfitab = _mm_add_epi32(vfitab,ifour);
506 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
507 F = _mm_setzero_pd();
508 GMX_MM_TRANSPOSE2_PD(Y,F);
509 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
510 H = _mm_setzero_pd();
511 GMX_MM_TRANSPOSE2_PD(G,H);
512 Heps = _mm_mul_pd(vfeps,H);
513 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
514 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
515 vvdw12 = _mm_mul_pd(c12_00,VV);
516 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
517 fvdw12 = _mm_mul_pd(c12_00,FF);
518 vvdw = _mm_add_pd(vvdw12,vvdw6);
519 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
521 /* Update potential sum for this i atom from the interaction with this j atom. */
522 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
523 velecsum = _mm_add_pd(velecsum,velec);
524 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
525 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
527 fscal = _mm_add_pd(felec,fvdw);
529 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
531 /* Calculate temporary vectorial force */
532 tx = _mm_mul_pd(fscal,dx00);
533 ty = _mm_mul_pd(fscal,dy00);
534 tz = _mm_mul_pd(fscal,dz00);
536 /* Update vectorial force */
537 fix0 = _mm_add_pd(fix0,tx);
538 fiy0 = _mm_add_pd(fiy0,ty);
539 fiz0 = _mm_add_pd(fiz0,tz);
541 fjx0 = _mm_add_pd(fjx0,tx);
542 fjy0 = _mm_add_pd(fjy0,ty);
543 fjz0 = _mm_add_pd(fjz0,tz);
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
549 r10 = _mm_mul_pd(rsq10,rinv10);
551 /* Compute parameters for interactions between i and j atoms */
552 qq10 = _mm_mul_pd(iq1,jq0);
554 /* EWALD ELECTROSTATICS */
556 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
557 ewrt = _mm_mul_pd(r10,ewtabscale);
558 ewitab = _mm_cvttpd_epi32(ewrt);
559 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
560 ewitab = _mm_slli_epi32(ewitab,2);
561 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
562 ewtabD = _mm_setzero_pd();
563 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
564 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
565 ewtabFn = _mm_setzero_pd();
566 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
567 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
568 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
569 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
570 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
572 /* Update potential sum for this i atom from the interaction with this j atom. */
573 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
574 velecsum = _mm_add_pd(velecsum,velec);
578 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
580 /* Calculate temporary vectorial force */
581 tx = _mm_mul_pd(fscal,dx10);
582 ty = _mm_mul_pd(fscal,dy10);
583 tz = _mm_mul_pd(fscal,dz10);
585 /* Update vectorial force */
586 fix1 = _mm_add_pd(fix1,tx);
587 fiy1 = _mm_add_pd(fiy1,ty);
588 fiz1 = _mm_add_pd(fiz1,tz);
590 fjx0 = _mm_add_pd(fjx0,tx);
591 fjy0 = _mm_add_pd(fjy0,ty);
592 fjz0 = _mm_add_pd(fjz0,tz);
594 /**************************
595 * CALCULATE INTERACTIONS *
596 **************************/
598 r20 = _mm_mul_pd(rsq20,rinv20);
600 /* Compute parameters for interactions between i and j atoms */
601 qq20 = _mm_mul_pd(iq2,jq0);
603 /* EWALD ELECTROSTATICS */
605 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
606 ewrt = _mm_mul_pd(r20,ewtabscale);
607 ewitab = _mm_cvttpd_epi32(ewrt);
608 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
609 ewitab = _mm_slli_epi32(ewitab,2);
610 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
611 ewtabD = _mm_setzero_pd();
612 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
613 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
614 ewtabFn = _mm_setzero_pd();
615 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
616 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
617 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
618 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
619 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
621 /* Update potential sum for this i atom from the interaction with this j atom. */
622 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
623 velecsum = _mm_add_pd(velecsum,velec);
627 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
629 /* Calculate temporary vectorial force */
630 tx = _mm_mul_pd(fscal,dx20);
631 ty = _mm_mul_pd(fscal,dy20);
632 tz = _mm_mul_pd(fscal,dz20);
634 /* Update vectorial force */
635 fix2 = _mm_add_pd(fix2,tx);
636 fiy2 = _mm_add_pd(fiy2,ty);
637 fiz2 = _mm_add_pd(fiz2,tz);
639 fjx0 = _mm_add_pd(fjx0,tx);
640 fjy0 = _mm_add_pd(fjy0,ty);
641 fjz0 = _mm_add_pd(fjz0,tz);
643 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
645 /* Inner loop uses 160 flops */
648 /* End of innermost loop */
650 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
651 f+i_coord_offset,fshift+i_shift_offset);
654 /* Update potential energies */
655 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
656 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
658 /* Increment number of inner iterations */
659 inneriter += j_index_end - j_index_start;
661 /* Outer loop uses 20 flops */
664 /* Increment number of outer iterations */
667 /* Update outer/inner flops */
669 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*160);
672 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_sse2_double
673 * Electrostatics interaction: Ewald
674 * VdW interaction: CubicSplineTable
675 * Geometry: Water3-Particle
676 * Calculate force/pot: Force
679 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_sse2_double
680 (t_nblist * gmx_restrict nlist,
681 rvec * gmx_restrict xx,
682 rvec * gmx_restrict ff,
683 t_forcerec * gmx_restrict fr,
684 t_mdatoms * gmx_restrict mdatoms,
685 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
686 t_nrnb * gmx_restrict nrnb)
688 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
689 * just 0 for non-waters.
690 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
691 * jnr indices corresponding to data put in the four positions in the SIMD register.
693 int i_shift_offset,i_coord_offset,outeriter,inneriter;
694 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
696 int j_coord_offsetA,j_coord_offsetB;
697 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
699 real *shiftvec,*fshift,*x,*f;
700 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
702 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
704 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
706 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
707 int vdwjidx0A,vdwjidx0B;
708 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
709 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
710 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
711 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
712 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
715 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
718 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
719 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
721 __m128i ifour = _mm_set1_epi32(4);
722 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
725 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
727 __m128d dummy_mask,cutoff_mask;
728 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
729 __m128d one = _mm_set1_pd(1.0);
730 __m128d two = _mm_set1_pd(2.0);
736 jindex = nlist->jindex;
738 shiftidx = nlist->shift;
740 shiftvec = fr->shift_vec[0];
741 fshift = fr->fshift[0];
742 facel = _mm_set1_pd(fr->epsfac);
743 charge = mdatoms->chargeA;
744 nvdwtype = fr->ntype;
746 vdwtype = mdatoms->typeA;
748 vftab = kernel_data->table_vdw->data;
749 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
751 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
752 ewtab = fr->ic->tabq_coul_F;
753 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
754 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
756 /* Setup water-specific parameters */
757 inr = nlist->iinr[0];
758 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
759 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
760 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
761 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
763 /* Avoid stupid compiler warnings */
771 /* Start outer loop over neighborlists */
772 for(iidx=0; iidx<nri; iidx++)
774 /* Load shift vector for this list */
775 i_shift_offset = DIM*shiftidx[iidx];
777 /* Load limits for loop over neighbors */
778 j_index_start = jindex[iidx];
779 j_index_end = jindex[iidx+1];
781 /* Get outer coordinate index */
783 i_coord_offset = DIM*inr;
785 /* Load i particle coords and add shift vector */
786 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
787 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
789 fix0 = _mm_setzero_pd();
790 fiy0 = _mm_setzero_pd();
791 fiz0 = _mm_setzero_pd();
792 fix1 = _mm_setzero_pd();
793 fiy1 = _mm_setzero_pd();
794 fiz1 = _mm_setzero_pd();
795 fix2 = _mm_setzero_pd();
796 fiy2 = _mm_setzero_pd();
797 fiz2 = _mm_setzero_pd();
799 /* Start inner kernel loop */
800 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
803 /* Get j neighbor index, and coordinate index */
806 j_coord_offsetA = DIM*jnrA;
807 j_coord_offsetB = DIM*jnrB;
809 /* load j atom coordinates */
810 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
813 /* Calculate displacement vector */
814 dx00 = _mm_sub_pd(ix0,jx0);
815 dy00 = _mm_sub_pd(iy0,jy0);
816 dz00 = _mm_sub_pd(iz0,jz0);
817 dx10 = _mm_sub_pd(ix1,jx0);
818 dy10 = _mm_sub_pd(iy1,jy0);
819 dz10 = _mm_sub_pd(iz1,jz0);
820 dx20 = _mm_sub_pd(ix2,jx0);
821 dy20 = _mm_sub_pd(iy2,jy0);
822 dz20 = _mm_sub_pd(iz2,jz0);
824 /* Calculate squared distance and things based on it */
825 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
826 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
827 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
829 rinv00 = gmx_mm_invsqrt_pd(rsq00);
830 rinv10 = gmx_mm_invsqrt_pd(rsq10);
831 rinv20 = gmx_mm_invsqrt_pd(rsq20);
833 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
834 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
835 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
837 /* Load parameters for j particles */
838 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
839 vdwjidx0A = 2*vdwtype[jnrA+0];
840 vdwjidx0B = 2*vdwtype[jnrB+0];
842 fjx0 = _mm_setzero_pd();
843 fjy0 = _mm_setzero_pd();
844 fjz0 = _mm_setzero_pd();
846 /**************************
847 * CALCULATE INTERACTIONS *
848 **************************/
850 r00 = _mm_mul_pd(rsq00,rinv00);
852 /* Compute parameters for interactions between i and j atoms */
853 qq00 = _mm_mul_pd(iq0,jq0);
854 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
855 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
857 /* Calculate table index by multiplying r with table scale and truncate to integer */
858 rt = _mm_mul_pd(r00,vftabscale);
859 vfitab = _mm_cvttpd_epi32(rt);
860 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
861 vfitab = _mm_slli_epi32(vfitab,3);
863 /* EWALD ELECTROSTATICS */
865 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
866 ewrt = _mm_mul_pd(r00,ewtabscale);
867 ewitab = _mm_cvttpd_epi32(ewrt);
868 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
869 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
871 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
872 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
874 /* CUBIC SPLINE TABLE DISPERSION */
875 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
876 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
877 GMX_MM_TRANSPOSE2_PD(Y,F);
878 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
879 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
880 GMX_MM_TRANSPOSE2_PD(G,H);
881 Heps = _mm_mul_pd(vfeps,H);
882 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
883 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
884 fvdw6 = _mm_mul_pd(c6_00,FF);
886 /* CUBIC SPLINE TABLE REPULSION */
887 vfitab = _mm_add_epi32(vfitab,ifour);
888 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
889 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
890 GMX_MM_TRANSPOSE2_PD(Y,F);
891 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
892 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
893 GMX_MM_TRANSPOSE2_PD(G,H);
894 Heps = _mm_mul_pd(vfeps,H);
895 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
896 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
897 fvdw12 = _mm_mul_pd(c12_00,FF);
898 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
900 fscal = _mm_add_pd(felec,fvdw);
902 /* Calculate temporary vectorial force */
903 tx = _mm_mul_pd(fscal,dx00);
904 ty = _mm_mul_pd(fscal,dy00);
905 tz = _mm_mul_pd(fscal,dz00);
907 /* Update vectorial force */
908 fix0 = _mm_add_pd(fix0,tx);
909 fiy0 = _mm_add_pd(fiy0,ty);
910 fiz0 = _mm_add_pd(fiz0,tz);
912 fjx0 = _mm_add_pd(fjx0,tx);
913 fjy0 = _mm_add_pd(fjy0,ty);
914 fjz0 = _mm_add_pd(fjz0,tz);
916 /**************************
917 * CALCULATE INTERACTIONS *
918 **************************/
920 r10 = _mm_mul_pd(rsq10,rinv10);
922 /* Compute parameters for interactions between i and j atoms */
923 qq10 = _mm_mul_pd(iq1,jq0);
925 /* EWALD ELECTROSTATICS */
927 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
928 ewrt = _mm_mul_pd(r10,ewtabscale);
929 ewitab = _mm_cvttpd_epi32(ewrt);
930 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
931 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
933 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
934 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
938 /* Calculate temporary vectorial force */
939 tx = _mm_mul_pd(fscal,dx10);
940 ty = _mm_mul_pd(fscal,dy10);
941 tz = _mm_mul_pd(fscal,dz10);
943 /* Update vectorial force */
944 fix1 = _mm_add_pd(fix1,tx);
945 fiy1 = _mm_add_pd(fiy1,ty);
946 fiz1 = _mm_add_pd(fiz1,tz);
948 fjx0 = _mm_add_pd(fjx0,tx);
949 fjy0 = _mm_add_pd(fjy0,ty);
950 fjz0 = _mm_add_pd(fjz0,tz);
952 /**************************
953 * CALCULATE INTERACTIONS *
954 **************************/
956 r20 = _mm_mul_pd(rsq20,rinv20);
958 /* Compute parameters for interactions between i and j atoms */
959 qq20 = _mm_mul_pd(iq2,jq0);
961 /* EWALD ELECTROSTATICS */
963 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
964 ewrt = _mm_mul_pd(r20,ewtabscale);
965 ewitab = _mm_cvttpd_epi32(ewrt);
966 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
967 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
969 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
970 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
974 /* Calculate temporary vectorial force */
975 tx = _mm_mul_pd(fscal,dx20);
976 ty = _mm_mul_pd(fscal,dy20);
977 tz = _mm_mul_pd(fscal,dz20);
979 /* Update vectorial force */
980 fix2 = _mm_add_pd(fix2,tx);
981 fiy2 = _mm_add_pd(fiy2,ty);
982 fiz2 = _mm_add_pd(fiz2,tz);
984 fjx0 = _mm_add_pd(fjx0,tx);
985 fjy0 = _mm_add_pd(fjy0,ty);
986 fjz0 = _mm_add_pd(fjz0,tz);
988 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
990 /* Inner loop uses 137 flops */
997 j_coord_offsetA = DIM*jnrA;
999 /* load j atom coordinates */
1000 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1003 /* Calculate displacement vector */
1004 dx00 = _mm_sub_pd(ix0,jx0);
1005 dy00 = _mm_sub_pd(iy0,jy0);
1006 dz00 = _mm_sub_pd(iz0,jz0);
1007 dx10 = _mm_sub_pd(ix1,jx0);
1008 dy10 = _mm_sub_pd(iy1,jy0);
1009 dz10 = _mm_sub_pd(iz1,jz0);
1010 dx20 = _mm_sub_pd(ix2,jx0);
1011 dy20 = _mm_sub_pd(iy2,jy0);
1012 dz20 = _mm_sub_pd(iz2,jz0);
1014 /* Calculate squared distance and things based on it */
1015 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1016 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1017 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1019 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1020 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1021 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1023 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1024 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1025 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1027 /* Load parameters for j particles */
1028 jq0 = _mm_load_sd(charge+jnrA+0);
1029 vdwjidx0A = 2*vdwtype[jnrA+0];
1031 fjx0 = _mm_setzero_pd();
1032 fjy0 = _mm_setzero_pd();
1033 fjz0 = _mm_setzero_pd();
1035 /**************************
1036 * CALCULATE INTERACTIONS *
1037 **************************/
1039 r00 = _mm_mul_pd(rsq00,rinv00);
1041 /* Compute parameters for interactions between i and j atoms */
1042 qq00 = _mm_mul_pd(iq0,jq0);
1043 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1045 /* Calculate table index by multiplying r with table scale and truncate to integer */
1046 rt = _mm_mul_pd(r00,vftabscale);
1047 vfitab = _mm_cvttpd_epi32(rt);
1048 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1049 vfitab = _mm_slli_epi32(vfitab,3);
1051 /* EWALD ELECTROSTATICS */
1053 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1054 ewrt = _mm_mul_pd(r00,ewtabscale);
1055 ewitab = _mm_cvttpd_epi32(ewrt);
1056 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1057 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1058 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1059 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1061 /* CUBIC SPLINE TABLE DISPERSION */
1062 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1063 F = _mm_setzero_pd();
1064 GMX_MM_TRANSPOSE2_PD(Y,F);
1065 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1066 H = _mm_setzero_pd();
1067 GMX_MM_TRANSPOSE2_PD(G,H);
1068 Heps = _mm_mul_pd(vfeps,H);
1069 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1070 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1071 fvdw6 = _mm_mul_pd(c6_00,FF);
1073 /* CUBIC SPLINE TABLE REPULSION */
1074 vfitab = _mm_add_epi32(vfitab,ifour);
1075 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1076 F = _mm_setzero_pd();
1077 GMX_MM_TRANSPOSE2_PD(Y,F);
1078 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1079 H = _mm_setzero_pd();
1080 GMX_MM_TRANSPOSE2_PD(G,H);
1081 Heps = _mm_mul_pd(vfeps,H);
1082 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1083 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1084 fvdw12 = _mm_mul_pd(c12_00,FF);
1085 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1087 fscal = _mm_add_pd(felec,fvdw);
1089 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1091 /* Calculate temporary vectorial force */
1092 tx = _mm_mul_pd(fscal,dx00);
1093 ty = _mm_mul_pd(fscal,dy00);
1094 tz = _mm_mul_pd(fscal,dz00);
1096 /* Update vectorial force */
1097 fix0 = _mm_add_pd(fix0,tx);
1098 fiy0 = _mm_add_pd(fiy0,ty);
1099 fiz0 = _mm_add_pd(fiz0,tz);
1101 fjx0 = _mm_add_pd(fjx0,tx);
1102 fjy0 = _mm_add_pd(fjy0,ty);
1103 fjz0 = _mm_add_pd(fjz0,tz);
1105 /**************************
1106 * CALCULATE INTERACTIONS *
1107 **************************/
1109 r10 = _mm_mul_pd(rsq10,rinv10);
1111 /* Compute parameters for interactions between i and j atoms */
1112 qq10 = _mm_mul_pd(iq1,jq0);
1114 /* EWALD ELECTROSTATICS */
1116 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1117 ewrt = _mm_mul_pd(r10,ewtabscale);
1118 ewitab = _mm_cvttpd_epi32(ewrt);
1119 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1120 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1121 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1122 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1126 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1128 /* Calculate temporary vectorial force */
1129 tx = _mm_mul_pd(fscal,dx10);
1130 ty = _mm_mul_pd(fscal,dy10);
1131 tz = _mm_mul_pd(fscal,dz10);
1133 /* Update vectorial force */
1134 fix1 = _mm_add_pd(fix1,tx);
1135 fiy1 = _mm_add_pd(fiy1,ty);
1136 fiz1 = _mm_add_pd(fiz1,tz);
1138 fjx0 = _mm_add_pd(fjx0,tx);
1139 fjy0 = _mm_add_pd(fjy0,ty);
1140 fjz0 = _mm_add_pd(fjz0,tz);
1142 /**************************
1143 * CALCULATE INTERACTIONS *
1144 **************************/
1146 r20 = _mm_mul_pd(rsq20,rinv20);
1148 /* Compute parameters for interactions between i and j atoms */
1149 qq20 = _mm_mul_pd(iq2,jq0);
1151 /* EWALD ELECTROSTATICS */
1153 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1154 ewrt = _mm_mul_pd(r20,ewtabscale);
1155 ewitab = _mm_cvttpd_epi32(ewrt);
1156 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1157 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1158 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1159 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1163 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1165 /* Calculate temporary vectorial force */
1166 tx = _mm_mul_pd(fscal,dx20);
1167 ty = _mm_mul_pd(fscal,dy20);
1168 tz = _mm_mul_pd(fscal,dz20);
1170 /* Update vectorial force */
1171 fix2 = _mm_add_pd(fix2,tx);
1172 fiy2 = _mm_add_pd(fiy2,ty);
1173 fiz2 = _mm_add_pd(fiz2,tz);
1175 fjx0 = _mm_add_pd(fjx0,tx);
1176 fjy0 = _mm_add_pd(fjy0,ty);
1177 fjz0 = _mm_add_pd(fjz0,tz);
1179 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1181 /* Inner loop uses 137 flops */
1184 /* End of innermost loop */
1186 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1187 f+i_coord_offset,fshift+i_shift_offset);
1189 /* Increment number of inner iterations */
1190 inneriter += j_index_end - j_index_start;
1192 /* Outer loop uses 18 flops */
1195 /* Increment number of outer iterations */
1198 /* Update outer/inner flops */
1200 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*137);