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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 "types/simple.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_ElecCoul_VdwCSTab_GeomW3W3_VF_sse4_1_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_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;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
109 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
110 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
112 __m128i ifour = _mm_set1_epi32(4);
113 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
115 __m128d dummy_mask,cutoff_mask;
116 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
117 __m128d one = _mm_set1_pd(1.0);
118 __m128d two = _mm_set1_pd(2.0);
124 jindex = nlist->jindex;
126 shiftidx = nlist->shift;
128 shiftvec = fr->shift_vec[0];
129 fshift = fr->fshift[0];
130 facel = _mm_set1_pd(fr->epsfac);
131 charge = mdatoms->chargeA;
132 nvdwtype = fr->ntype;
134 vdwtype = mdatoms->typeA;
136 vftab = kernel_data->table_vdw->data;
137 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
139 /* Setup water-specific parameters */
140 inr = nlist->iinr[0];
141 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+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 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
146 jq0 = _mm_set1_pd(charge[inr+0]);
147 jq1 = _mm_set1_pd(charge[inr+1]);
148 jq2 = _mm_set1_pd(charge[inr+2]);
149 vdwjidx0A = 2*vdwtype[inr+0];
150 qq00 = _mm_mul_pd(iq0,jq0);
151 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
152 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
153 qq01 = _mm_mul_pd(iq0,jq1);
154 qq02 = _mm_mul_pd(iq0,jq2);
155 qq10 = _mm_mul_pd(iq1,jq0);
156 qq11 = _mm_mul_pd(iq1,jq1);
157 qq12 = _mm_mul_pd(iq1,jq2);
158 qq20 = _mm_mul_pd(iq2,jq0);
159 qq21 = _mm_mul_pd(iq2,jq1);
160 qq22 = _mm_mul_pd(iq2,jq2);
162 /* Avoid stupid compiler warnings */
170 /* Start outer loop over neighborlists */
171 for(iidx=0; iidx<nri; iidx++)
173 /* Load shift vector for this list */
174 i_shift_offset = DIM*shiftidx[iidx];
176 /* Load limits for loop over neighbors */
177 j_index_start = jindex[iidx];
178 j_index_end = jindex[iidx+1];
180 /* Get outer coordinate index */
182 i_coord_offset = DIM*inr;
184 /* Load i particle coords and add shift vector */
185 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
186 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
188 fix0 = _mm_setzero_pd();
189 fiy0 = _mm_setzero_pd();
190 fiz0 = _mm_setzero_pd();
191 fix1 = _mm_setzero_pd();
192 fiy1 = _mm_setzero_pd();
193 fiz1 = _mm_setzero_pd();
194 fix2 = _mm_setzero_pd();
195 fiy2 = _mm_setzero_pd();
196 fiz2 = _mm_setzero_pd();
198 /* Reset potential sums */
199 velecsum = _mm_setzero_pd();
200 vvdwsum = _mm_setzero_pd();
202 /* Start inner kernel loop */
203 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
206 /* Get j neighbor index, and coordinate index */
209 j_coord_offsetA = DIM*jnrA;
210 j_coord_offsetB = DIM*jnrB;
212 /* load j atom coordinates */
213 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
214 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
216 /* Calculate displacement vector */
217 dx00 = _mm_sub_pd(ix0,jx0);
218 dy00 = _mm_sub_pd(iy0,jy0);
219 dz00 = _mm_sub_pd(iz0,jz0);
220 dx01 = _mm_sub_pd(ix0,jx1);
221 dy01 = _mm_sub_pd(iy0,jy1);
222 dz01 = _mm_sub_pd(iz0,jz1);
223 dx02 = _mm_sub_pd(ix0,jx2);
224 dy02 = _mm_sub_pd(iy0,jy2);
225 dz02 = _mm_sub_pd(iz0,jz2);
226 dx10 = _mm_sub_pd(ix1,jx0);
227 dy10 = _mm_sub_pd(iy1,jy0);
228 dz10 = _mm_sub_pd(iz1,jz0);
229 dx11 = _mm_sub_pd(ix1,jx1);
230 dy11 = _mm_sub_pd(iy1,jy1);
231 dz11 = _mm_sub_pd(iz1,jz1);
232 dx12 = _mm_sub_pd(ix1,jx2);
233 dy12 = _mm_sub_pd(iy1,jy2);
234 dz12 = _mm_sub_pd(iz1,jz2);
235 dx20 = _mm_sub_pd(ix2,jx0);
236 dy20 = _mm_sub_pd(iy2,jy0);
237 dz20 = _mm_sub_pd(iz2,jz0);
238 dx21 = _mm_sub_pd(ix2,jx1);
239 dy21 = _mm_sub_pd(iy2,jy1);
240 dz21 = _mm_sub_pd(iz2,jz1);
241 dx22 = _mm_sub_pd(ix2,jx2);
242 dy22 = _mm_sub_pd(iy2,jy2);
243 dz22 = _mm_sub_pd(iz2,jz2);
245 /* Calculate squared distance and things based on it */
246 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
247 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
248 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
249 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
250 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
251 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
252 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
253 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
254 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
256 rinv00 = gmx_mm_invsqrt_pd(rsq00);
257 rinv01 = gmx_mm_invsqrt_pd(rsq01);
258 rinv02 = gmx_mm_invsqrt_pd(rsq02);
259 rinv10 = gmx_mm_invsqrt_pd(rsq10);
260 rinv11 = gmx_mm_invsqrt_pd(rsq11);
261 rinv12 = gmx_mm_invsqrt_pd(rsq12);
262 rinv20 = gmx_mm_invsqrt_pd(rsq20);
263 rinv21 = gmx_mm_invsqrt_pd(rsq21);
264 rinv22 = gmx_mm_invsqrt_pd(rsq22);
266 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
267 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
268 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
269 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
270 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
271 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
272 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
273 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
274 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
276 fjx0 = _mm_setzero_pd();
277 fjy0 = _mm_setzero_pd();
278 fjz0 = _mm_setzero_pd();
279 fjx1 = _mm_setzero_pd();
280 fjy1 = _mm_setzero_pd();
281 fjz1 = _mm_setzero_pd();
282 fjx2 = _mm_setzero_pd();
283 fjy2 = _mm_setzero_pd();
284 fjz2 = _mm_setzero_pd();
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 r00 = _mm_mul_pd(rsq00,rinv00);
292 /* Calculate table index by multiplying r with table scale and truncate to integer */
293 rt = _mm_mul_pd(r00,vftabscale);
294 vfitab = _mm_cvttpd_epi32(rt);
295 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
296 vfitab = _mm_slli_epi32(vfitab,3);
298 /* COULOMB ELECTROSTATICS */
299 velec = _mm_mul_pd(qq00,rinv00);
300 felec = _mm_mul_pd(velec,rinvsq00);
302 /* CUBIC SPLINE TABLE DISPERSION */
303 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
304 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
305 GMX_MM_TRANSPOSE2_PD(Y,F);
306 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
307 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
308 GMX_MM_TRANSPOSE2_PD(G,H);
309 Heps = _mm_mul_pd(vfeps,H);
310 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
311 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
312 vvdw6 = _mm_mul_pd(c6_00,VV);
313 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
314 fvdw6 = _mm_mul_pd(c6_00,FF);
316 /* CUBIC SPLINE TABLE REPULSION */
317 vfitab = _mm_add_epi32(vfitab,ifour);
318 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
319 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
320 GMX_MM_TRANSPOSE2_PD(Y,F);
321 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
322 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
323 GMX_MM_TRANSPOSE2_PD(G,H);
324 Heps = _mm_mul_pd(vfeps,H);
325 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
326 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
327 vvdw12 = _mm_mul_pd(c12_00,VV);
328 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
329 fvdw12 = _mm_mul_pd(c12_00,FF);
330 vvdw = _mm_add_pd(vvdw12,vvdw6);
331 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velecsum = _mm_add_pd(velecsum,velec);
335 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
337 fscal = _mm_add_pd(felec,fvdw);
339 /* Calculate temporary vectorial force */
340 tx = _mm_mul_pd(fscal,dx00);
341 ty = _mm_mul_pd(fscal,dy00);
342 tz = _mm_mul_pd(fscal,dz00);
344 /* Update vectorial force */
345 fix0 = _mm_add_pd(fix0,tx);
346 fiy0 = _mm_add_pd(fiy0,ty);
347 fiz0 = _mm_add_pd(fiz0,tz);
349 fjx0 = _mm_add_pd(fjx0,tx);
350 fjy0 = _mm_add_pd(fjy0,ty);
351 fjz0 = _mm_add_pd(fjz0,tz);
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
357 /* COULOMB ELECTROSTATICS */
358 velec = _mm_mul_pd(qq01,rinv01);
359 felec = _mm_mul_pd(velec,rinvsq01);
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velecsum = _mm_add_pd(velecsum,velec);
366 /* Calculate temporary vectorial force */
367 tx = _mm_mul_pd(fscal,dx01);
368 ty = _mm_mul_pd(fscal,dy01);
369 tz = _mm_mul_pd(fscal,dz01);
371 /* Update vectorial force */
372 fix0 = _mm_add_pd(fix0,tx);
373 fiy0 = _mm_add_pd(fiy0,ty);
374 fiz0 = _mm_add_pd(fiz0,tz);
376 fjx1 = _mm_add_pd(fjx1,tx);
377 fjy1 = _mm_add_pd(fjy1,ty);
378 fjz1 = _mm_add_pd(fjz1,tz);
380 /**************************
381 * CALCULATE INTERACTIONS *
382 **************************/
384 /* COULOMB ELECTROSTATICS */
385 velec = _mm_mul_pd(qq02,rinv02);
386 felec = _mm_mul_pd(velec,rinvsq02);
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 velecsum = _mm_add_pd(velecsum,velec);
393 /* Calculate temporary vectorial force */
394 tx = _mm_mul_pd(fscal,dx02);
395 ty = _mm_mul_pd(fscal,dy02);
396 tz = _mm_mul_pd(fscal,dz02);
398 /* Update vectorial force */
399 fix0 = _mm_add_pd(fix0,tx);
400 fiy0 = _mm_add_pd(fiy0,ty);
401 fiz0 = _mm_add_pd(fiz0,tz);
403 fjx2 = _mm_add_pd(fjx2,tx);
404 fjy2 = _mm_add_pd(fjy2,ty);
405 fjz2 = _mm_add_pd(fjz2,tz);
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 /* COULOMB ELECTROSTATICS */
412 velec = _mm_mul_pd(qq10,rinv10);
413 felec = _mm_mul_pd(velec,rinvsq10);
415 /* Update potential sum for this i atom from the interaction with this j atom. */
416 velecsum = _mm_add_pd(velecsum,velec);
420 /* Calculate temporary vectorial force */
421 tx = _mm_mul_pd(fscal,dx10);
422 ty = _mm_mul_pd(fscal,dy10);
423 tz = _mm_mul_pd(fscal,dz10);
425 /* Update vectorial force */
426 fix1 = _mm_add_pd(fix1,tx);
427 fiy1 = _mm_add_pd(fiy1,ty);
428 fiz1 = _mm_add_pd(fiz1,tz);
430 fjx0 = _mm_add_pd(fjx0,tx);
431 fjy0 = _mm_add_pd(fjy0,ty);
432 fjz0 = _mm_add_pd(fjz0,tz);
434 /**************************
435 * CALCULATE INTERACTIONS *
436 **************************/
438 /* COULOMB ELECTROSTATICS */
439 velec = _mm_mul_pd(qq11,rinv11);
440 felec = _mm_mul_pd(velec,rinvsq11);
442 /* Update potential sum for this i atom from the interaction with this j atom. */
443 velecsum = _mm_add_pd(velecsum,velec);
447 /* Calculate temporary vectorial force */
448 tx = _mm_mul_pd(fscal,dx11);
449 ty = _mm_mul_pd(fscal,dy11);
450 tz = _mm_mul_pd(fscal,dz11);
452 /* Update vectorial force */
453 fix1 = _mm_add_pd(fix1,tx);
454 fiy1 = _mm_add_pd(fiy1,ty);
455 fiz1 = _mm_add_pd(fiz1,tz);
457 fjx1 = _mm_add_pd(fjx1,tx);
458 fjy1 = _mm_add_pd(fjy1,ty);
459 fjz1 = _mm_add_pd(fjz1,tz);
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 /* COULOMB ELECTROSTATICS */
466 velec = _mm_mul_pd(qq12,rinv12);
467 felec = _mm_mul_pd(velec,rinvsq12);
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velecsum = _mm_add_pd(velecsum,velec);
474 /* Calculate temporary vectorial force */
475 tx = _mm_mul_pd(fscal,dx12);
476 ty = _mm_mul_pd(fscal,dy12);
477 tz = _mm_mul_pd(fscal,dz12);
479 /* Update vectorial force */
480 fix1 = _mm_add_pd(fix1,tx);
481 fiy1 = _mm_add_pd(fiy1,ty);
482 fiz1 = _mm_add_pd(fiz1,tz);
484 fjx2 = _mm_add_pd(fjx2,tx);
485 fjy2 = _mm_add_pd(fjy2,ty);
486 fjz2 = _mm_add_pd(fjz2,tz);
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 /* COULOMB ELECTROSTATICS */
493 velec = _mm_mul_pd(qq20,rinv20);
494 felec = _mm_mul_pd(velec,rinvsq20);
496 /* Update potential sum for this i atom from the interaction with this j atom. */
497 velecsum = _mm_add_pd(velecsum,velec);
501 /* Calculate temporary vectorial force */
502 tx = _mm_mul_pd(fscal,dx20);
503 ty = _mm_mul_pd(fscal,dy20);
504 tz = _mm_mul_pd(fscal,dz20);
506 /* Update vectorial force */
507 fix2 = _mm_add_pd(fix2,tx);
508 fiy2 = _mm_add_pd(fiy2,ty);
509 fiz2 = _mm_add_pd(fiz2,tz);
511 fjx0 = _mm_add_pd(fjx0,tx);
512 fjy0 = _mm_add_pd(fjy0,ty);
513 fjz0 = _mm_add_pd(fjz0,tz);
515 /**************************
516 * CALCULATE INTERACTIONS *
517 **************************/
519 /* COULOMB ELECTROSTATICS */
520 velec = _mm_mul_pd(qq21,rinv21);
521 felec = _mm_mul_pd(velec,rinvsq21);
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velecsum = _mm_add_pd(velecsum,velec);
528 /* Calculate temporary vectorial force */
529 tx = _mm_mul_pd(fscal,dx21);
530 ty = _mm_mul_pd(fscal,dy21);
531 tz = _mm_mul_pd(fscal,dz21);
533 /* Update vectorial force */
534 fix2 = _mm_add_pd(fix2,tx);
535 fiy2 = _mm_add_pd(fiy2,ty);
536 fiz2 = _mm_add_pd(fiz2,tz);
538 fjx1 = _mm_add_pd(fjx1,tx);
539 fjy1 = _mm_add_pd(fjy1,ty);
540 fjz1 = _mm_add_pd(fjz1,tz);
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 /* COULOMB ELECTROSTATICS */
547 velec = _mm_mul_pd(qq22,rinv22);
548 felec = _mm_mul_pd(velec,rinvsq22);
550 /* Update potential sum for this i atom from the interaction with this j atom. */
551 velecsum = _mm_add_pd(velecsum,velec);
555 /* Calculate temporary vectorial force */
556 tx = _mm_mul_pd(fscal,dx22);
557 ty = _mm_mul_pd(fscal,dy22);
558 tz = _mm_mul_pd(fscal,dz22);
560 /* Update vectorial force */
561 fix2 = _mm_add_pd(fix2,tx);
562 fiy2 = _mm_add_pd(fiy2,ty);
563 fiz2 = _mm_add_pd(fiz2,tz);
565 fjx2 = _mm_add_pd(fjx2,tx);
566 fjy2 = _mm_add_pd(fjy2,ty);
567 fjz2 = _mm_add_pd(fjz2,tz);
569 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
571 /* Inner loop uses 287 flops */
578 j_coord_offsetA = DIM*jnrA;
580 /* load j atom coordinates */
581 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
582 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
584 /* Calculate displacement vector */
585 dx00 = _mm_sub_pd(ix0,jx0);
586 dy00 = _mm_sub_pd(iy0,jy0);
587 dz00 = _mm_sub_pd(iz0,jz0);
588 dx01 = _mm_sub_pd(ix0,jx1);
589 dy01 = _mm_sub_pd(iy0,jy1);
590 dz01 = _mm_sub_pd(iz0,jz1);
591 dx02 = _mm_sub_pd(ix0,jx2);
592 dy02 = _mm_sub_pd(iy0,jy2);
593 dz02 = _mm_sub_pd(iz0,jz2);
594 dx10 = _mm_sub_pd(ix1,jx0);
595 dy10 = _mm_sub_pd(iy1,jy0);
596 dz10 = _mm_sub_pd(iz1,jz0);
597 dx11 = _mm_sub_pd(ix1,jx1);
598 dy11 = _mm_sub_pd(iy1,jy1);
599 dz11 = _mm_sub_pd(iz1,jz1);
600 dx12 = _mm_sub_pd(ix1,jx2);
601 dy12 = _mm_sub_pd(iy1,jy2);
602 dz12 = _mm_sub_pd(iz1,jz2);
603 dx20 = _mm_sub_pd(ix2,jx0);
604 dy20 = _mm_sub_pd(iy2,jy0);
605 dz20 = _mm_sub_pd(iz2,jz0);
606 dx21 = _mm_sub_pd(ix2,jx1);
607 dy21 = _mm_sub_pd(iy2,jy1);
608 dz21 = _mm_sub_pd(iz2,jz1);
609 dx22 = _mm_sub_pd(ix2,jx2);
610 dy22 = _mm_sub_pd(iy2,jy2);
611 dz22 = _mm_sub_pd(iz2,jz2);
613 /* Calculate squared distance and things based on it */
614 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
615 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
616 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
617 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
618 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
619 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
620 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
621 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
622 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
624 rinv00 = gmx_mm_invsqrt_pd(rsq00);
625 rinv01 = gmx_mm_invsqrt_pd(rsq01);
626 rinv02 = gmx_mm_invsqrt_pd(rsq02);
627 rinv10 = gmx_mm_invsqrt_pd(rsq10);
628 rinv11 = gmx_mm_invsqrt_pd(rsq11);
629 rinv12 = gmx_mm_invsqrt_pd(rsq12);
630 rinv20 = gmx_mm_invsqrt_pd(rsq20);
631 rinv21 = gmx_mm_invsqrt_pd(rsq21);
632 rinv22 = gmx_mm_invsqrt_pd(rsq22);
634 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
635 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
636 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
637 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
638 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
639 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
640 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
641 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
642 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
644 fjx0 = _mm_setzero_pd();
645 fjy0 = _mm_setzero_pd();
646 fjz0 = _mm_setzero_pd();
647 fjx1 = _mm_setzero_pd();
648 fjy1 = _mm_setzero_pd();
649 fjz1 = _mm_setzero_pd();
650 fjx2 = _mm_setzero_pd();
651 fjy2 = _mm_setzero_pd();
652 fjz2 = _mm_setzero_pd();
654 /**************************
655 * CALCULATE INTERACTIONS *
656 **************************/
658 r00 = _mm_mul_pd(rsq00,rinv00);
660 /* Calculate table index by multiplying r with table scale and truncate to integer */
661 rt = _mm_mul_pd(r00,vftabscale);
662 vfitab = _mm_cvttpd_epi32(rt);
663 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
664 vfitab = _mm_slli_epi32(vfitab,3);
666 /* COULOMB ELECTROSTATICS */
667 velec = _mm_mul_pd(qq00,rinv00);
668 felec = _mm_mul_pd(velec,rinvsq00);
670 /* CUBIC SPLINE TABLE DISPERSION */
671 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
672 F = _mm_setzero_pd();
673 GMX_MM_TRANSPOSE2_PD(Y,F);
674 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
675 H = _mm_setzero_pd();
676 GMX_MM_TRANSPOSE2_PD(G,H);
677 Heps = _mm_mul_pd(vfeps,H);
678 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
679 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
680 vvdw6 = _mm_mul_pd(c6_00,VV);
681 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
682 fvdw6 = _mm_mul_pd(c6_00,FF);
684 /* CUBIC SPLINE TABLE REPULSION */
685 vfitab = _mm_add_epi32(vfitab,ifour);
686 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
687 F = _mm_setzero_pd();
688 GMX_MM_TRANSPOSE2_PD(Y,F);
689 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
690 H = _mm_setzero_pd();
691 GMX_MM_TRANSPOSE2_PD(G,H);
692 Heps = _mm_mul_pd(vfeps,H);
693 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
694 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
695 vvdw12 = _mm_mul_pd(c12_00,VV);
696 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
697 fvdw12 = _mm_mul_pd(c12_00,FF);
698 vvdw = _mm_add_pd(vvdw12,vvdw6);
699 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
701 /* Update potential sum for this i atom from the interaction with this j atom. */
702 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
703 velecsum = _mm_add_pd(velecsum,velec);
704 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
705 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
707 fscal = _mm_add_pd(felec,fvdw);
709 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
711 /* Calculate temporary vectorial force */
712 tx = _mm_mul_pd(fscal,dx00);
713 ty = _mm_mul_pd(fscal,dy00);
714 tz = _mm_mul_pd(fscal,dz00);
716 /* Update vectorial force */
717 fix0 = _mm_add_pd(fix0,tx);
718 fiy0 = _mm_add_pd(fiy0,ty);
719 fiz0 = _mm_add_pd(fiz0,tz);
721 fjx0 = _mm_add_pd(fjx0,tx);
722 fjy0 = _mm_add_pd(fjy0,ty);
723 fjz0 = _mm_add_pd(fjz0,tz);
725 /**************************
726 * CALCULATE INTERACTIONS *
727 **************************/
729 /* COULOMB ELECTROSTATICS */
730 velec = _mm_mul_pd(qq01,rinv01);
731 felec = _mm_mul_pd(velec,rinvsq01);
733 /* Update potential sum for this i atom from the interaction with this j atom. */
734 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
735 velecsum = _mm_add_pd(velecsum,velec);
739 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
741 /* Calculate temporary vectorial force */
742 tx = _mm_mul_pd(fscal,dx01);
743 ty = _mm_mul_pd(fscal,dy01);
744 tz = _mm_mul_pd(fscal,dz01);
746 /* Update vectorial force */
747 fix0 = _mm_add_pd(fix0,tx);
748 fiy0 = _mm_add_pd(fiy0,ty);
749 fiz0 = _mm_add_pd(fiz0,tz);
751 fjx1 = _mm_add_pd(fjx1,tx);
752 fjy1 = _mm_add_pd(fjy1,ty);
753 fjz1 = _mm_add_pd(fjz1,tz);
755 /**************************
756 * CALCULATE INTERACTIONS *
757 **************************/
759 /* COULOMB ELECTROSTATICS */
760 velec = _mm_mul_pd(qq02,rinv02);
761 felec = _mm_mul_pd(velec,rinvsq02);
763 /* Update potential sum for this i atom from the interaction with this j atom. */
764 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
765 velecsum = _mm_add_pd(velecsum,velec);
769 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
771 /* Calculate temporary vectorial force */
772 tx = _mm_mul_pd(fscal,dx02);
773 ty = _mm_mul_pd(fscal,dy02);
774 tz = _mm_mul_pd(fscal,dz02);
776 /* Update vectorial force */
777 fix0 = _mm_add_pd(fix0,tx);
778 fiy0 = _mm_add_pd(fiy0,ty);
779 fiz0 = _mm_add_pd(fiz0,tz);
781 fjx2 = _mm_add_pd(fjx2,tx);
782 fjy2 = _mm_add_pd(fjy2,ty);
783 fjz2 = _mm_add_pd(fjz2,tz);
785 /**************************
786 * CALCULATE INTERACTIONS *
787 **************************/
789 /* COULOMB ELECTROSTATICS */
790 velec = _mm_mul_pd(qq10,rinv10);
791 felec = _mm_mul_pd(velec,rinvsq10);
793 /* Update potential sum for this i atom from the interaction with this j atom. */
794 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
795 velecsum = _mm_add_pd(velecsum,velec);
799 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
801 /* Calculate temporary vectorial force */
802 tx = _mm_mul_pd(fscal,dx10);
803 ty = _mm_mul_pd(fscal,dy10);
804 tz = _mm_mul_pd(fscal,dz10);
806 /* Update vectorial force */
807 fix1 = _mm_add_pd(fix1,tx);
808 fiy1 = _mm_add_pd(fiy1,ty);
809 fiz1 = _mm_add_pd(fiz1,tz);
811 fjx0 = _mm_add_pd(fjx0,tx);
812 fjy0 = _mm_add_pd(fjy0,ty);
813 fjz0 = _mm_add_pd(fjz0,tz);
815 /**************************
816 * CALCULATE INTERACTIONS *
817 **************************/
819 /* COULOMB ELECTROSTATICS */
820 velec = _mm_mul_pd(qq11,rinv11);
821 felec = _mm_mul_pd(velec,rinvsq11);
823 /* Update potential sum for this i atom from the interaction with this j atom. */
824 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
825 velecsum = _mm_add_pd(velecsum,velec);
829 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
831 /* Calculate temporary vectorial force */
832 tx = _mm_mul_pd(fscal,dx11);
833 ty = _mm_mul_pd(fscal,dy11);
834 tz = _mm_mul_pd(fscal,dz11);
836 /* Update vectorial force */
837 fix1 = _mm_add_pd(fix1,tx);
838 fiy1 = _mm_add_pd(fiy1,ty);
839 fiz1 = _mm_add_pd(fiz1,tz);
841 fjx1 = _mm_add_pd(fjx1,tx);
842 fjy1 = _mm_add_pd(fjy1,ty);
843 fjz1 = _mm_add_pd(fjz1,tz);
845 /**************************
846 * CALCULATE INTERACTIONS *
847 **************************/
849 /* COULOMB ELECTROSTATICS */
850 velec = _mm_mul_pd(qq12,rinv12);
851 felec = _mm_mul_pd(velec,rinvsq12);
853 /* Update potential sum for this i atom from the interaction with this j atom. */
854 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
855 velecsum = _mm_add_pd(velecsum,velec);
859 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
861 /* Calculate temporary vectorial force */
862 tx = _mm_mul_pd(fscal,dx12);
863 ty = _mm_mul_pd(fscal,dy12);
864 tz = _mm_mul_pd(fscal,dz12);
866 /* Update vectorial force */
867 fix1 = _mm_add_pd(fix1,tx);
868 fiy1 = _mm_add_pd(fiy1,ty);
869 fiz1 = _mm_add_pd(fiz1,tz);
871 fjx2 = _mm_add_pd(fjx2,tx);
872 fjy2 = _mm_add_pd(fjy2,ty);
873 fjz2 = _mm_add_pd(fjz2,tz);
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
879 /* COULOMB ELECTROSTATICS */
880 velec = _mm_mul_pd(qq20,rinv20);
881 felec = _mm_mul_pd(velec,rinvsq20);
883 /* Update potential sum for this i atom from the interaction with this j atom. */
884 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
885 velecsum = _mm_add_pd(velecsum,velec);
889 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
891 /* Calculate temporary vectorial force */
892 tx = _mm_mul_pd(fscal,dx20);
893 ty = _mm_mul_pd(fscal,dy20);
894 tz = _mm_mul_pd(fscal,dz20);
896 /* Update vectorial force */
897 fix2 = _mm_add_pd(fix2,tx);
898 fiy2 = _mm_add_pd(fiy2,ty);
899 fiz2 = _mm_add_pd(fiz2,tz);
901 fjx0 = _mm_add_pd(fjx0,tx);
902 fjy0 = _mm_add_pd(fjy0,ty);
903 fjz0 = _mm_add_pd(fjz0,tz);
905 /**************************
906 * CALCULATE INTERACTIONS *
907 **************************/
909 /* COULOMB ELECTROSTATICS */
910 velec = _mm_mul_pd(qq21,rinv21);
911 felec = _mm_mul_pd(velec,rinvsq21);
913 /* Update potential sum for this i atom from the interaction with this j atom. */
914 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
915 velecsum = _mm_add_pd(velecsum,velec);
919 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
921 /* Calculate temporary vectorial force */
922 tx = _mm_mul_pd(fscal,dx21);
923 ty = _mm_mul_pd(fscal,dy21);
924 tz = _mm_mul_pd(fscal,dz21);
926 /* Update vectorial force */
927 fix2 = _mm_add_pd(fix2,tx);
928 fiy2 = _mm_add_pd(fiy2,ty);
929 fiz2 = _mm_add_pd(fiz2,tz);
931 fjx1 = _mm_add_pd(fjx1,tx);
932 fjy1 = _mm_add_pd(fjy1,ty);
933 fjz1 = _mm_add_pd(fjz1,tz);
935 /**************************
936 * CALCULATE INTERACTIONS *
937 **************************/
939 /* COULOMB ELECTROSTATICS */
940 velec = _mm_mul_pd(qq22,rinv22);
941 felec = _mm_mul_pd(velec,rinvsq22);
943 /* Update potential sum for this i atom from the interaction with this j atom. */
944 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
945 velecsum = _mm_add_pd(velecsum,velec);
949 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
951 /* Calculate temporary vectorial force */
952 tx = _mm_mul_pd(fscal,dx22);
953 ty = _mm_mul_pd(fscal,dy22);
954 tz = _mm_mul_pd(fscal,dz22);
956 /* Update vectorial force */
957 fix2 = _mm_add_pd(fix2,tx);
958 fiy2 = _mm_add_pd(fiy2,ty);
959 fiz2 = _mm_add_pd(fiz2,tz);
961 fjx2 = _mm_add_pd(fjx2,tx);
962 fjy2 = _mm_add_pd(fjy2,ty);
963 fjz2 = _mm_add_pd(fjz2,tz);
965 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
967 /* Inner loop uses 287 flops */
970 /* End of innermost loop */
972 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
973 f+i_coord_offset,fshift+i_shift_offset);
976 /* Update potential energies */
977 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
978 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
980 /* Increment number of inner iterations */
981 inneriter += j_index_end - j_index_start;
983 /* Outer loop uses 20 flops */
986 /* Increment number of outer iterations */
989 /* Update outer/inner flops */
991 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*287);
994 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sse4_1_double
995 * Electrostatics interaction: Coulomb
996 * VdW interaction: CubicSplineTable
997 * Geometry: Water3-Water3
998 * Calculate force/pot: Force
1001 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sse4_1_double
1002 (t_nblist * gmx_restrict nlist,
1003 rvec * gmx_restrict xx,
1004 rvec * gmx_restrict ff,
1005 t_forcerec * gmx_restrict fr,
1006 t_mdatoms * gmx_restrict mdatoms,
1007 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1008 t_nrnb * gmx_restrict nrnb)
1010 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1011 * just 0 for non-waters.
1012 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1013 * jnr indices corresponding to data put in the four positions in the SIMD register.
1015 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1016 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1018 int j_coord_offsetA,j_coord_offsetB;
1019 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1020 real rcutoff_scalar;
1021 real *shiftvec,*fshift,*x,*f;
1022 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1024 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1026 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1028 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1029 int vdwjidx0A,vdwjidx0B;
1030 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1031 int vdwjidx1A,vdwjidx1B;
1032 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1033 int vdwjidx2A,vdwjidx2B;
1034 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1035 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1036 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1037 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1038 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1039 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1040 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1041 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1042 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1043 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1044 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1047 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1050 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1051 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1053 __m128i ifour = _mm_set1_epi32(4);
1054 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1056 __m128d dummy_mask,cutoff_mask;
1057 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1058 __m128d one = _mm_set1_pd(1.0);
1059 __m128d two = _mm_set1_pd(2.0);
1065 jindex = nlist->jindex;
1067 shiftidx = nlist->shift;
1069 shiftvec = fr->shift_vec[0];
1070 fshift = fr->fshift[0];
1071 facel = _mm_set1_pd(fr->epsfac);
1072 charge = mdatoms->chargeA;
1073 nvdwtype = fr->ntype;
1074 vdwparam = fr->nbfp;
1075 vdwtype = mdatoms->typeA;
1077 vftab = kernel_data->table_vdw->data;
1078 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1080 /* Setup water-specific parameters */
1081 inr = nlist->iinr[0];
1082 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1083 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1084 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1085 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1087 jq0 = _mm_set1_pd(charge[inr+0]);
1088 jq1 = _mm_set1_pd(charge[inr+1]);
1089 jq2 = _mm_set1_pd(charge[inr+2]);
1090 vdwjidx0A = 2*vdwtype[inr+0];
1091 qq00 = _mm_mul_pd(iq0,jq0);
1092 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1093 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1094 qq01 = _mm_mul_pd(iq0,jq1);
1095 qq02 = _mm_mul_pd(iq0,jq2);
1096 qq10 = _mm_mul_pd(iq1,jq0);
1097 qq11 = _mm_mul_pd(iq1,jq1);
1098 qq12 = _mm_mul_pd(iq1,jq2);
1099 qq20 = _mm_mul_pd(iq2,jq0);
1100 qq21 = _mm_mul_pd(iq2,jq1);
1101 qq22 = _mm_mul_pd(iq2,jq2);
1103 /* Avoid stupid compiler warnings */
1105 j_coord_offsetA = 0;
1106 j_coord_offsetB = 0;
1111 /* Start outer loop over neighborlists */
1112 for(iidx=0; iidx<nri; iidx++)
1114 /* Load shift vector for this list */
1115 i_shift_offset = DIM*shiftidx[iidx];
1117 /* Load limits for loop over neighbors */
1118 j_index_start = jindex[iidx];
1119 j_index_end = jindex[iidx+1];
1121 /* Get outer coordinate index */
1123 i_coord_offset = DIM*inr;
1125 /* Load i particle coords and add shift vector */
1126 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1127 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1129 fix0 = _mm_setzero_pd();
1130 fiy0 = _mm_setzero_pd();
1131 fiz0 = _mm_setzero_pd();
1132 fix1 = _mm_setzero_pd();
1133 fiy1 = _mm_setzero_pd();
1134 fiz1 = _mm_setzero_pd();
1135 fix2 = _mm_setzero_pd();
1136 fiy2 = _mm_setzero_pd();
1137 fiz2 = _mm_setzero_pd();
1139 /* Start inner kernel loop */
1140 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1143 /* Get j neighbor index, and coordinate index */
1145 jnrB = jjnr[jidx+1];
1146 j_coord_offsetA = DIM*jnrA;
1147 j_coord_offsetB = DIM*jnrB;
1149 /* load j atom coordinates */
1150 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1151 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1153 /* Calculate displacement vector */
1154 dx00 = _mm_sub_pd(ix0,jx0);
1155 dy00 = _mm_sub_pd(iy0,jy0);
1156 dz00 = _mm_sub_pd(iz0,jz0);
1157 dx01 = _mm_sub_pd(ix0,jx1);
1158 dy01 = _mm_sub_pd(iy0,jy1);
1159 dz01 = _mm_sub_pd(iz0,jz1);
1160 dx02 = _mm_sub_pd(ix0,jx2);
1161 dy02 = _mm_sub_pd(iy0,jy2);
1162 dz02 = _mm_sub_pd(iz0,jz2);
1163 dx10 = _mm_sub_pd(ix1,jx0);
1164 dy10 = _mm_sub_pd(iy1,jy0);
1165 dz10 = _mm_sub_pd(iz1,jz0);
1166 dx11 = _mm_sub_pd(ix1,jx1);
1167 dy11 = _mm_sub_pd(iy1,jy1);
1168 dz11 = _mm_sub_pd(iz1,jz1);
1169 dx12 = _mm_sub_pd(ix1,jx2);
1170 dy12 = _mm_sub_pd(iy1,jy2);
1171 dz12 = _mm_sub_pd(iz1,jz2);
1172 dx20 = _mm_sub_pd(ix2,jx0);
1173 dy20 = _mm_sub_pd(iy2,jy0);
1174 dz20 = _mm_sub_pd(iz2,jz0);
1175 dx21 = _mm_sub_pd(ix2,jx1);
1176 dy21 = _mm_sub_pd(iy2,jy1);
1177 dz21 = _mm_sub_pd(iz2,jz1);
1178 dx22 = _mm_sub_pd(ix2,jx2);
1179 dy22 = _mm_sub_pd(iy2,jy2);
1180 dz22 = _mm_sub_pd(iz2,jz2);
1182 /* Calculate squared distance and things based on it */
1183 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1184 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1185 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1186 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1187 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1188 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1189 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1190 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1191 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1193 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1194 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1195 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1196 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1197 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1198 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1199 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1200 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1201 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1203 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1204 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1205 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1206 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1207 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1208 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1209 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1210 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1211 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1213 fjx0 = _mm_setzero_pd();
1214 fjy0 = _mm_setzero_pd();
1215 fjz0 = _mm_setzero_pd();
1216 fjx1 = _mm_setzero_pd();
1217 fjy1 = _mm_setzero_pd();
1218 fjz1 = _mm_setzero_pd();
1219 fjx2 = _mm_setzero_pd();
1220 fjy2 = _mm_setzero_pd();
1221 fjz2 = _mm_setzero_pd();
1223 /**************************
1224 * CALCULATE INTERACTIONS *
1225 **************************/
1227 r00 = _mm_mul_pd(rsq00,rinv00);
1229 /* Calculate table index by multiplying r with table scale and truncate to integer */
1230 rt = _mm_mul_pd(r00,vftabscale);
1231 vfitab = _mm_cvttpd_epi32(rt);
1232 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1233 vfitab = _mm_slli_epi32(vfitab,3);
1235 /* COULOMB ELECTROSTATICS */
1236 velec = _mm_mul_pd(qq00,rinv00);
1237 felec = _mm_mul_pd(velec,rinvsq00);
1239 /* CUBIC SPLINE TABLE DISPERSION */
1240 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1241 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1242 GMX_MM_TRANSPOSE2_PD(Y,F);
1243 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1244 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1245 GMX_MM_TRANSPOSE2_PD(G,H);
1246 Heps = _mm_mul_pd(vfeps,H);
1247 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1248 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1249 fvdw6 = _mm_mul_pd(c6_00,FF);
1251 /* CUBIC SPLINE TABLE REPULSION */
1252 vfitab = _mm_add_epi32(vfitab,ifour);
1253 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1254 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1255 GMX_MM_TRANSPOSE2_PD(Y,F);
1256 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1257 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1258 GMX_MM_TRANSPOSE2_PD(G,H);
1259 Heps = _mm_mul_pd(vfeps,H);
1260 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1261 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1262 fvdw12 = _mm_mul_pd(c12_00,FF);
1263 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1265 fscal = _mm_add_pd(felec,fvdw);
1267 /* Calculate temporary vectorial force */
1268 tx = _mm_mul_pd(fscal,dx00);
1269 ty = _mm_mul_pd(fscal,dy00);
1270 tz = _mm_mul_pd(fscal,dz00);
1272 /* Update vectorial force */
1273 fix0 = _mm_add_pd(fix0,tx);
1274 fiy0 = _mm_add_pd(fiy0,ty);
1275 fiz0 = _mm_add_pd(fiz0,tz);
1277 fjx0 = _mm_add_pd(fjx0,tx);
1278 fjy0 = _mm_add_pd(fjy0,ty);
1279 fjz0 = _mm_add_pd(fjz0,tz);
1281 /**************************
1282 * CALCULATE INTERACTIONS *
1283 **************************/
1285 /* COULOMB ELECTROSTATICS */
1286 velec = _mm_mul_pd(qq01,rinv01);
1287 felec = _mm_mul_pd(velec,rinvsq01);
1291 /* Calculate temporary vectorial force */
1292 tx = _mm_mul_pd(fscal,dx01);
1293 ty = _mm_mul_pd(fscal,dy01);
1294 tz = _mm_mul_pd(fscal,dz01);
1296 /* Update vectorial force */
1297 fix0 = _mm_add_pd(fix0,tx);
1298 fiy0 = _mm_add_pd(fiy0,ty);
1299 fiz0 = _mm_add_pd(fiz0,tz);
1301 fjx1 = _mm_add_pd(fjx1,tx);
1302 fjy1 = _mm_add_pd(fjy1,ty);
1303 fjz1 = _mm_add_pd(fjz1,tz);
1305 /**************************
1306 * CALCULATE INTERACTIONS *
1307 **************************/
1309 /* COULOMB ELECTROSTATICS */
1310 velec = _mm_mul_pd(qq02,rinv02);
1311 felec = _mm_mul_pd(velec,rinvsq02);
1315 /* Calculate temporary vectorial force */
1316 tx = _mm_mul_pd(fscal,dx02);
1317 ty = _mm_mul_pd(fscal,dy02);
1318 tz = _mm_mul_pd(fscal,dz02);
1320 /* Update vectorial force */
1321 fix0 = _mm_add_pd(fix0,tx);
1322 fiy0 = _mm_add_pd(fiy0,ty);
1323 fiz0 = _mm_add_pd(fiz0,tz);
1325 fjx2 = _mm_add_pd(fjx2,tx);
1326 fjy2 = _mm_add_pd(fjy2,ty);
1327 fjz2 = _mm_add_pd(fjz2,tz);
1329 /**************************
1330 * CALCULATE INTERACTIONS *
1331 **************************/
1333 /* COULOMB ELECTROSTATICS */
1334 velec = _mm_mul_pd(qq10,rinv10);
1335 felec = _mm_mul_pd(velec,rinvsq10);
1339 /* Calculate temporary vectorial force */
1340 tx = _mm_mul_pd(fscal,dx10);
1341 ty = _mm_mul_pd(fscal,dy10);
1342 tz = _mm_mul_pd(fscal,dz10);
1344 /* Update vectorial force */
1345 fix1 = _mm_add_pd(fix1,tx);
1346 fiy1 = _mm_add_pd(fiy1,ty);
1347 fiz1 = _mm_add_pd(fiz1,tz);
1349 fjx0 = _mm_add_pd(fjx0,tx);
1350 fjy0 = _mm_add_pd(fjy0,ty);
1351 fjz0 = _mm_add_pd(fjz0,tz);
1353 /**************************
1354 * CALCULATE INTERACTIONS *
1355 **************************/
1357 /* COULOMB ELECTROSTATICS */
1358 velec = _mm_mul_pd(qq11,rinv11);
1359 felec = _mm_mul_pd(velec,rinvsq11);
1363 /* Calculate temporary vectorial force */
1364 tx = _mm_mul_pd(fscal,dx11);
1365 ty = _mm_mul_pd(fscal,dy11);
1366 tz = _mm_mul_pd(fscal,dz11);
1368 /* Update vectorial force */
1369 fix1 = _mm_add_pd(fix1,tx);
1370 fiy1 = _mm_add_pd(fiy1,ty);
1371 fiz1 = _mm_add_pd(fiz1,tz);
1373 fjx1 = _mm_add_pd(fjx1,tx);
1374 fjy1 = _mm_add_pd(fjy1,ty);
1375 fjz1 = _mm_add_pd(fjz1,tz);
1377 /**************************
1378 * CALCULATE INTERACTIONS *
1379 **************************/
1381 /* COULOMB ELECTROSTATICS */
1382 velec = _mm_mul_pd(qq12,rinv12);
1383 felec = _mm_mul_pd(velec,rinvsq12);
1387 /* Calculate temporary vectorial force */
1388 tx = _mm_mul_pd(fscal,dx12);
1389 ty = _mm_mul_pd(fscal,dy12);
1390 tz = _mm_mul_pd(fscal,dz12);
1392 /* Update vectorial force */
1393 fix1 = _mm_add_pd(fix1,tx);
1394 fiy1 = _mm_add_pd(fiy1,ty);
1395 fiz1 = _mm_add_pd(fiz1,tz);
1397 fjx2 = _mm_add_pd(fjx2,tx);
1398 fjy2 = _mm_add_pd(fjy2,ty);
1399 fjz2 = _mm_add_pd(fjz2,tz);
1401 /**************************
1402 * CALCULATE INTERACTIONS *
1403 **************************/
1405 /* COULOMB ELECTROSTATICS */
1406 velec = _mm_mul_pd(qq20,rinv20);
1407 felec = _mm_mul_pd(velec,rinvsq20);
1411 /* Calculate temporary vectorial force */
1412 tx = _mm_mul_pd(fscal,dx20);
1413 ty = _mm_mul_pd(fscal,dy20);
1414 tz = _mm_mul_pd(fscal,dz20);
1416 /* Update vectorial force */
1417 fix2 = _mm_add_pd(fix2,tx);
1418 fiy2 = _mm_add_pd(fiy2,ty);
1419 fiz2 = _mm_add_pd(fiz2,tz);
1421 fjx0 = _mm_add_pd(fjx0,tx);
1422 fjy0 = _mm_add_pd(fjy0,ty);
1423 fjz0 = _mm_add_pd(fjz0,tz);
1425 /**************************
1426 * CALCULATE INTERACTIONS *
1427 **************************/
1429 /* COULOMB ELECTROSTATICS */
1430 velec = _mm_mul_pd(qq21,rinv21);
1431 felec = _mm_mul_pd(velec,rinvsq21);
1435 /* Calculate temporary vectorial force */
1436 tx = _mm_mul_pd(fscal,dx21);
1437 ty = _mm_mul_pd(fscal,dy21);
1438 tz = _mm_mul_pd(fscal,dz21);
1440 /* Update vectorial force */
1441 fix2 = _mm_add_pd(fix2,tx);
1442 fiy2 = _mm_add_pd(fiy2,ty);
1443 fiz2 = _mm_add_pd(fiz2,tz);
1445 fjx1 = _mm_add_pd(fjx1,tx);
1446 fjy1 = _mm_add_pd(fjy1,ty);
1447 fjz1 = _mm_add_pd(fjz1,tz);
1449 /**************************
1450 * CALCULATE INTERACTIONS *
1451 **************************/
1453 /* COULOMB ELECTROSTATICS */
1454 velec = _mm_mul_pd(qq22,rinv22);
1455 felec = _mm_mul_pd(velec,rinvsq22);
1459 /* Calculate temporary vectorial force */
1460 tx = _mm_mul_pd(fscal,dx22);
1461 ty = _mm_mul_pd(fscal,dy22);
1462 tz = _mm_mul_pd(fscal,dz22);
1464 /* Update vectorial force */
1465 fix2 = _mm_add_pd(fix2,tx);
1466 fiy2 = _mm_add_pd(fiy2,ty);
1467 fiz2 = _mm_add_pd(fiz2,tz);
1469 fjx2 = _mm_add_pd(fjx2,tx);
1470 fjy2 = _mm_add_pd(fjy2,ty);
1471 fjz2 = _mm_add_pd(fjz2,tz);
1473 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1475 /* Inner loop uses 270 flops */
1478 if(jidx<j_index_end)
1482 j_coord_offsetA = DIM*jnrA;
1484 /* load j atom coordinates */
1485 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1486 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1488 /* Calculate displacement vector */
1489 dx00 = _mm_sub_pd(ix0,jx0);
1490 dy00 = _mm_sub_pd(iy0,jy0);
1491 dz00 = _mm_sub_pd(iz0,jz0);
1492 dx01 = _mm_sub_pd(ix0,jx1);
1493 dy01 = _mm_sub_pd(iy0,jy1);
1494 dz01 = _mm_sub_pd(iz0,jz1);
1495 dx02 = _mm_sub_pd(ix0,jx2);
1496 dy02 = _mm_sub_pd(iy0,jy2);
1497 dz02 = _mm_sub_pd(iz0,jz2);
1498 dx10 = _mm_sub_pd(ix1,jx0);
1499 dy10 = _mm_sub_pd(iy1,jy0);
1500 dz10 = _mm_sub_pd(iz1,jz0);
1501 dx11 = _mm_sub_pd(ix1,jx1);
1502 dy11 = _mm_sub_pd(iy1,jy1);
1503 dz11 = _mm_sub_pd(iz1,jz1);
1504 dx12 = _mm_sub_pd(ix1,jx2);
1505 dy12 = _mm_sub_pd(iy1,jy2);
1506 dz12 = _mm_sub_pd(iz1,jz2);
1507 dx20 = _mm_sub_pd(ix2,jx0);
1508 dy20 = _mm_sub_pd(iy2,jy0);
1509 dz20 = _mm_sub_pd(iz2,jz0);
1510 dx21 = _mm_sub_pd(ix2,jx1);
1511 dy21 = _mm_sub_pd(iy2,jy1);
1512 dz21 = _mm_sub_pd(iz2,jz1);
1513 dx22 = _mm_sub_pd(ix2,jx2);
1514 dy22 = _mm_sub_pd(iy2,jy2);
1515 dz22 = _mm_sub_pd(iz2,jz2);
1517 /* Calculate squared distance and things based on it */
1518 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1519 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1520 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1521 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1522 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1523 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1524 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1525 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1526 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1528 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1529 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1530 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1531 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1532 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1533 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1534 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1535 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1536 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1538 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1539 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1540 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1541 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1542 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1543 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1544 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1545 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1546 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1548 fjx0 = _mm_setzero_pd();
1549 fjy0 = _mm_setzero_pd();
1550 fjz0 = _mm_setzero_pd();
1551 fjx1 = _mm_setzero_pd();
1552 fjy1 = _mm_setzero_pd();
1553 fjz1 = _mm_setzero_pd();
1554 fjx2 = _mm_setzero_pd();
1555 fjy2 = _mm_setzero_pd();
1556 fjz2 = _mm_setzero_pd();
1558 /**************************
1559 * CALCULATE INTERACTIONS *
1560 **************************/
1562 r00 = _mm_mul_pd(rsq00,rinv00);
1564 /* Calculate table index by multiplying r with table scale and truncate to integer */
1565 rt = _mm_mul_pd(r00,vftabscale);
1566 vfitab = _mm_cvttpd_epi32(rt);
1567 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1568 vfitab = _mm_slli_epi32(vfitab,3);
1570 /* COULOMB ELECTROSTATICS */
1571 velec = _mm_mul_pd(qq00,rinv00);
1572 felec = _mm_mul_pd(velec,rinvsq00);
1574 /* CUBIC SPLINE TABLE DISPERSION */
1575 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1576 F = _mm_setzero_pd();
1577 GMX_MM_TRANSPOSE2_PD(Y,F);
1578 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1579 H = _mm_setzero_pd();
1580 GMX_MM_TRANSPOSE2_PD(G,H);
1581 Heps = _mm_mul_pd(vfeps,H);
1582 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1583 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1584 fvdw6 = _mm_mul_pd(c6_00,FF);
1586 /* CUBIC SPLINE TABLE REPULSION */
1587 vfitab = _mm_add_epi32(vfitab,ifour);
1588 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1589 F = _mm_setzero_pd();
1590 GMX_MM_TRANSPOSE2_PD(Y,F);
1591 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1592 H = _mm_setzero_pd();
1593 GMX_MM_TRANSPOSE2_PD(G,H);
1594 Heps = _mm_mul_pd(vfeps,H);
1595 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1596 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1597 fvdw12 = _mm_mul_pd(c12_00,FF);
1598 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1600 fscal = _mm_add_pd(felec,fvdw);
1602 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1604 /* Calculate temporary vectorial force */
1605 tx = _mm_mul_pd(fscal,dx00);
1606 ty = _mm_mul_pd(fscal,dy00);
1607 tz = _mm_mul_pd(fscal,dz00);
1609 /* Update vectorial force */
1610 fix0 = _mm_add_pd(fix0,tx);
1611 fiy0 = _mm_add_pd(fiy0,ty);
1612 fiz0 = _mm_add_pd(fiz0,tz);
1614 fjx0 = _mm_add_pd(fjx0,tx);
1615 fjy0 = _mm_add_pd(fjy0,ty);
1616 fjz0 = _mm_add_pd(fjz0,tz);
1618 /**************************
1619 * CALCULATE INTERACTIONS *
1620 **************************/
1622 /* COULOMB ELECTROSTATICS */
1623 velec = _mm_mul_pd(qq01,rinv01);
1624 felec = _mm_mul_pd(velec,rinvsq01);
1628 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1630 /* Calculate temporary vectorial force */
1631 tx = _mm_mul_pd(fscal,dx01);
1632 ty = _mm_mul_pd(fscal,dy01);
1633 tz = _mm_mul_pd(fscal,dz01);
1635 /* Update vectorial force */
1636 fix0 = _mm_add_pd(fix0,tx);
1637 fiy0 = _mm_add_pd(fiy0,ty);
1638 fiz0 = _mm_add_pd(fiz0,tz);
1640 fjx1 = _mm_add_pd(fjx1,tx);
1641 fjy1 = _mm_add_pd(fjy1,ty);
1642 fjz1 = _mm_add_pd(fjz1,tz);
1644 /**************************
1645 * CALCULATE INTERACTIONS *
1646 **************************/
1648 /* COULOMB ELECTROSTATICS */
1649 velec = _mm_mul_pd(qq02,rinv02);
1650 felec = _mm_mul_pd(velec,rinvsq02);
1654 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1656 /* Calculate temporary vectorial force */
1657 tx = _mm_mul_pd(fscal,dx02);
1658 ty = _mm_mul_pd(fscal,dy02);
1659 tz = _mm_mul_pd(fscal,dz02);
1661 /* Update vectorial force */
1662 fix0 = _mm_add_pd(fix0,tx);
1663 fiy0 = _mm_add_pd(fiy0,ty);
1664 fiz0 = _mm_add_pd(fiz0,tz);
1666 fjx2 = _mm_add_pd(fjx2,tx);
1667 fjy2 = _mm_add_pd(fjy2,ty);
1668 fjz2 = _mm_add_pd(fjz2,tz);
1670 /**************************
1671 * CALCULATE INTERACTIONS *
1672 **************************/
1674 /* COULOMB ELECTROSTATICS */
1675 velec = _mm_mul_pd(qq10,rinv10);
1676 felec = _mm_mul_pd(velec,rinvsq10);
1680 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1682 /* Calculate temporary vectorial force */
1683 tx = _mm_mul_pd(fscal,dx10);
1684 ty = _mm_mul_pd(fscal,dy10);
1685 tz = _mm_mul_pd(fscal,dz10);
1687 /* Update vectorial force */
1688 fix1 = _mm_add_pd(fix1,tx);
1689 fiy1 = _mm_add_pd(fiy1,ty);
1690 fiz1 = _mm_add_pd(fiz1,tz);
1692 fjx0 = _mm_add_pd(fjx0,tx);
1693 fjy0 = _mm_add_pd(fjy0,ty);
1694 fjz0 = _mm_add_pd(fjz0,tz);
1696 /**************************
1697 * CALCULATE INTERACTIONS *
1698 **************************/
1700 /* COULOMB ELECTROSTATICS */
1701 velec = _mm_mul_pd(qq11,rinv11);
1702 felec = _mm_mul_pd(velec,rinvsq11);
1706 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1708 /* Calculate temporary vectorial force */
1709 tx = _mm_mul_pd(fscal,dx11);
1710 ty = _mm_mul_pd(fscal,dy11);
1711 tz = _mm_mul_pd(fscal,dz11);
1713 /* Update vectorial force */
1714 fix1 = _mm_add_pd(fix1,tx);
1715 fiy1 = _mm_add_pd(fiy1,ty);
1716 fiz1 = _mm_add_pd(fiz1,tz);
1718 fjx1 = _mm_add_pd(fjx1,tx);
1719 fjy1 = _mm_add_pd(fjy1,ty);
1720 fjz1 = _mm_add_pd(fjz1,tz);
1722 /**************************
1723 * CALCULATE INTERACTIONS *
1724 **************************/
1726 /* COULOMB ELECTROSTATICS */
1727 velec = _mm_mul_pd(qq12,rinv12);
1728 felec = _mm_mul_pd(velec,rinvsq12);
1732 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1734 /* Calculate temporary vectorial force */
1735 tx = _mm_mul_pd(fscal,dx12);
1736 ty = _mm_mul_pd(fscal,dy12);
1737 tz = _mm_mul_pd(fscal,dz12);
1739 /* Update vectorial force */
1740 fix1 = _mm_add_pd(fix1,tx);
1741 fiy1 = _mm_add_pd(fiy1,ty);
1742 fiz1 = _mm_add_pd(fiz1,tz);
1744 fjx2 = _mm_add_pd(fjx2,tx);
1745 fjy2 = _mm_add_pd(fjy2,ty);
1746 fjz2 = _mm_add_pd(fjz2,tz);
1748 /**************************
1749 * CALCULATE INTERACTIONS *
1750 **************************/
1752 /* COULOMB ELECTROSTATICS */
1753 velec = _mm_mul_pd(qq20,rinv20);
1754 felec = _mm_mul_pd(velec,rinvsq20);
1758 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1760 /* Calculate temporary vectorial force */
1761 tx = _mm_mul_pd(fscal,dx20);
1762 ty = _mm_mul_pd(fscal,dy20);
1763 tz = _mm_mul_pd(fscal,dz20);
1765 /* Update vectorial force */
1766 fix2 = _mm_add_pd(fix2,tx);
1767 fiy2 = _mm_add_pd(fiy2,ty);
1768 fiz2 = _mm_add_pd(fiz2,tz);
1770 fjx0 = _mm_add_pd(fjx0,tx);
1771 fjy0 = _mm_add_pd(fjy0,ty);
1772 fjz0 = _mm_add_pd(fjz0,tz);
1774 /**************************
1775 * CALCULATE INTERACTIONS *
1776 **************************/
1778 /* COULOMB ELECTROSTATICS */
1779 velec = _mm_mul_pd(qq21,rinv21);
1780 felec = _mm_mul_pd(velec,rinvsq21);
1784 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1786 /* Calculate temporary vectorial force */
1787 tx = _mm_mul_pd(fscal,dx21);
1788 ty = _mm_mul_pd(fscal,dy21);
1789 tz = _mm_mul_pd(fscal,dz21);
1791 /* Update vectorial force */
1792 fix2 = _mm_add_pd(fix2,tx);
1793 fiy2 = _mm_add_pd(fiy2,ty);
1794 fiz2 = _mm_add_pd(fiz2,tz);
1796 fjx1 = _mm_add_pd(fjx1,tx);
1797 fjy1 = _mm_add_pd(fjy1,ty);
1798 fjz1 = _mm_add_pd(fjz1,tz);
1800 /**************************
1801 * CALCULATE INTERACTIONS *
1802 **************************/
1804 /* COULOMB ELECTROSTATICS */
1805 velec = _mm_mul_pd(qq22,rinv22);
1806 felec = _mm_mul_pd(velec,rinvsq22);
1810 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1812 /* Calculate temporary vectorial force */
1813 tx = _mm_mul_pd(fscal,dx22);
1814 ty = _mm_mul_pd(fscal,dy22);
1815 tz = _mm_mul_pd(fscal,dz22);
1817 /* Update vectorial force */
1818 fix2 = _mm_add_pd(fix2,tx);
1819 fiy2 = _mm_add_pd(fiy2,ty);
1820 fiz2 = _mm_add_pd(fiz2,tz);
1822 fjx2 = _mm_add_pd(fjx2,tx);
1823 fjy2 = _mm_add_pd(fjy2,ty);
1824 fjz2 = _mm_add_pd(fjz2,tz);
1826 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1828 /* Inner loop uses 270 flops */
1831 /* End of innermost loop */
1833 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1834 f+i_coord_offset,fshift+i_shift_offset);
1836 /* Increment number of inner iterations */
1837 inneriter += j_index_end - j_index_start;
1839 /* Outer loop uses 18 flops */
1842 /* Increment number of outer iterations */
1845 /* Update outer/inner flops */
1847 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*270);