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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_avx_128_fma_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_avx_128_fma_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
104 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
107 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
108 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
110 __m128i ifour = _mm_set1_epi32(4);
111 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
113 __m128d dummy_mask,cutoff_mask;
114 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
115 __m128d one = _mm_set1_pd(1.0);
116 __m128d two = _mm_set1_pd(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm_set1_pd(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 vftab = kernel_data->table_vdw->data;
135 vftabscale = _mm_set1_pd(kernel_data->table_vdw->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 jq0 = _mm_set1_pd(charge[inr+0]);
145 jq1 = _mm_set1_pd(charge[inr+1]);
146 jq2 = _mm_set1_pd(charge[inr+2]);
147 vdwjidx0A = 2*vdwtype[inr+0];
148 qq00 = _mm_mul_pd(iq0,jq0);
149 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
150 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
151 qq01 = _mm_mul_pd(iq0,jq1);
152 qq02 = _mm_mul_pd(iq0,jq2);
153 qq10 = _mm_mul_pd(iq1,jq0);
154 qq11 = _mm_mul_pd(iq1,jq1);
155 qq12 = _mm_mul_pd(iq1,jq2);
156 qq20 = _mm_mul_pd(iq2,jq0);
157 qq21 = _mm_mul_pd(iq2,jq1);
158 qq22 = _mm_mul_pd(iq2,jq2);
160 /* Avoid stupid compiler warnings */
168 /* Start outer loop over neighborlists */
169 for(iidx=0; iidx<nri; iidx++)
171 /* Load shift vector for this list */
172 i_shift_offset = DIM*shiftidx[iidx];
174 /* Load limits for loop over neighbors */
175 j_index_start = jindex[iidx];
176 j_index_end = jindex[iidx+1];
178 /* Get outer coordinate index */
180 i_coord_offset = DIM*inr;
182 /* Load i particle coords and add shift vector */
183 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
184 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
186 fix0 = _mm_setzero_pd();
187 fiy0 = _mm_setzero_pd();
188 fiz0 = _mm_setzero_pd();
189 fix1 = _mm_setzero_pd();
190 fiy1 = _mm_setzero_pd();
191 fiz1 = _mm_setzero_pd();
192 fix2 = _mm_setzero_pd();
193 fiy2 = _mm_setzero_pd();
194 fiz2 = _mm_setzero_pd();
196 /* Reset potential sums */
197 velecsum = _mm_setzero_pd();
198 vvdwsum = _mm_setzero_pd();
200 /* Start inner kernel loop */
201 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
204 /* Get j neighbor index, and coordinate index */
207 j_coord_offsetA = DIM*jnrA;
208 j_coord_offsetB = DIM*jnrB;
210 /* load j atom coordinates */
211 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
212 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
214 /* Calculate displacement vector */
215 dx00 = _mm_sub_pd(ix0,jx0);
216 dy00 = _mm_sub_pd(iy0,jy0);
217 dz00 = _mm_sub_pd(iz0,jz0);
218 dx01 = _mm_sub_pd(ix0,jx1);
219 dy01 = _mm_sub_pd(iy0,jy1);
220 dz01 = _mm_sub_pd(iz0,jz1);
221 dx02 = _mm_sub_pd(ix0,jx2);
222 dy02 = _mm_sub_pd(iy0,jy2);
223 dz02 = _mm_sub_pd(iz0,jz2);
224 dx10 = _mm_sub_pd(ix1,jx0);
225 dy10 = _mm_sub_pd(iy1,jy0);
226 dz10 = _mm_sub_pd(iz1,jz0);
227 dx11 = _mm_sub_pd(ix1,jx1);
228 dy11 = _mm_sub_pd(iy1,jy1);
229 dz11 = _mm_sub_pd(iz1,jz1);
230 dx12 = _mm_sub_pd(ix1,jx2);
231 dy12 = _mm_sub_pd(iy1,jy2);
232 dz12 = _mm_sub_pd(iz1,jz2);
233 dx20 = _mm_sub_pd(ix2,jx0);
234 dy20 = _mm_sub_pd(iy2,jy0);
235 dz20 = _mm_sub_pd(iz2,jz0);
236 dx21 = _mm_sub_pd(ix2,jx1);
237 dy21 = _mm_sub_pd(iy2,jy1);
238 dz21 = _mm_sub_pd(iz2,jz1);
239 dx22 = _mm_sub_pd(ix2,jx2);
240 dy22 = _mm_sub_pd(iy2,jy2);
241 dz22 = _mm_sub_pd(iz2,jz2);
243 /* Calculate squared distance and things based on it */
244 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
245 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
246 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
247 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
248 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
249 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
250 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
251 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
252 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
254 rinv00 = gmx_mm_invsqrt_pd(rsq00);
255 rinv01 = gmx_mm_invsqrt_pd(rsq01);
256 rinv02 = gmx_mm_invsqrt_pd(rsq02);
257 rinv10 = gmx_mm_invsqrt_pd(rsq10);
258 rinv11 = gmx_mm_invsqrt_pd(rsq11);
259 rinv12 = gmx_mm_invsqrt_pd(rsq12);
260 rinv20 = gmx_mm_invsqrt_pd(rsq20);
261 rinv21 = gmx_mm_invsqrt_pd(rsq21);
262 rinv22 = gmx_mm_invsqrt_pd(rsq22);
264 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
265 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
266 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
267 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
268 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
269 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
270 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
271 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
272 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
274 fjx0 = _mm_setzero_pd();
275 fjy0 = _mm_setzero_pd();
276 fjz0 = _mm_setzero_pd();
277 fjx1 = _mm_setzero_pd();
278 fjy1 = _mm_setzero_pd();
279 fjz1 = _mm_setzero_pd();
280 fjx2 = _mm_setzero_pd();
281 fjy2 = _mm_setzero_pd();
282 fjz2 = _mm_setzero_pd();
284 /**************************
285 * CALCULATE INTERACTIONS *
286 **************************/
288 r00 = _mm_mul_pd(rsq00,rinv00);
290 /* Calculate table index by multiplying r with table scale and truncate to integer */
291 rt = _mm_mul_pd(r00,vftabscale);
292 vfitab = _mm_cvttpd_epi32(rt);
294 vfeps = _mm_frcz_pd(rt);
296 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
298 twovfeps = _mm_add_pd(vfeps,vfeps);
299 vfitab = _mm_slli_epi32(vfitab,3);
301 /* COULOMB ELECTROSTATICS */
302 velec = _mm_mul_pd(qq00,rinv00);
303 felec = _mm_mul_pd(velec,rinvsq00);
305 /* CUBIC SPLINE TABLE DISPERSION */
306 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
307 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
308 GMX_MM_TRANSPOSE2_PD(Y,F);
309 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
310 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
311 GMX_MM_TRANSPOSE2_PD(G,H);
312 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
313 VV = _mm_macc_pd(vfeps,Fp,Y);
314 vvdw6 = _mm_mul_pd(c6_00,VV);
315 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
316 fvdw6 = _mm_mul_pd(c6_00,FF);
318 /* CUBIC SPLINE TABLE REPULSION */
319 vfitab = _mm_add_epi32(vfitab,ifour);
320 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
321 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
322 GMX_MM_TRANSPOSE2_PD(Y,F);
323 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
324 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
325 GMX_MM_TRANSPOSE2_PD(G,H);
326 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
327 VV = _mm_macc_pd(vfeps,Fp,Y);
328 vvdw12 = _mm_mul_pd(c12_00,VV);
329 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
330 fvdw12 = _mm_mul_pd(c12_00,FF);
331 vvdw = _mm_add_pd(vvdw12,vvdw6);
332 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
334 /* Update potential sum for this i atom from the interaction with this j atom. */
335 velecsum = _mm_add_pd(velecsum,velec);
336 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
338 fscal = _mm_add_pd(felec,fvdw);
340 /* Update vectorial force */
341 fix0 = _mm_macc_pd(dx00,fscal,fix0);
342 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
343 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
345 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
346 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
347 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 /* COULOMB ELECTROSTATICS */
354 velec = _mm_mul_pd(qq01,rinv01);
355 felec = _mm_mul_pd(velec,rinvsq01);
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velecsum = _mm_add_pd(velecsum,velec);
362 /* Update vectorial force */
363 fix0 = _mm_macc_pd(dx01,fscal,fix0);
364 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
365 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
367 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
368 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
369 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 /* COULOMB ELECTROSTATICS */
376 velec = _mm_mul_pd(qq02,rinv02);
377 felec = _mm_mul_pd(velec,rinvsq02);
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velecsum = _mm_add_pd(velecsum,velec);
384 /* Update vectorial force */
385 fix0 = _mm_macc_pd(dx02,fscal,fix0);
386 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
387 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
389 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
390 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
391 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
397 /* COULOMB ELECTROSTATICS */
398 velec = _mm_mul_pd(qq10,rinv10);
399 felec = _mm_mul_pd(velec,rinvsq10);
401 /* Update potential sum for this i atom from the interaction with this j atom. */
402 velecsum = _mm_add_pd(velecsum,velec);
406 /* Update vectorial force */
407 fix1 = _mm_macc_pd(dx10,fscal,fix1);
408 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
409 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
411 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
412 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
413 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
415 /**************************
416 * CALCULATE INTERACTIONS *
417 **************************/
419 /* COULOMB ELECTROSTATICS */
420 velec = _mm_mul_pd(qq11,rinv11);
421 felec = _mm_mul_pd(velec,rinvsq11);
423 /* Update potential sum for this i atom from the interaction with this j atom. */
424 velecsum = _mm_add_pd(velecsum,velec);
428 /* Update vectorial force */
429 fix1 = _mm_macc_pd(dx11,fscal,fix1);
430 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
431 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
433 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
434 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
435 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
437 /**************************
438 * CALCULATE INTERACTIONS *
439 **************************/
441 /* COULOMB ELECTROSTATICS */
442 velec = _mm_mul_pd(qq12,rinv12);
443 felec = _mm_mul_pd(velec,rinvsq12);
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velecsum = _mm_add_pd(velecsum,velec);
450 /* Update vectorial force */
451 fix1 = _mm_macc_pd(dx12,fscal,fix1);
452 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
453 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
455 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
456 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
457 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
463 /* COULOMB ELECTROSTATICS */
464 velec = _mm_mul_pd(qq20,rinv20);
465 felec = _mm_mul_pd(velec,rinvsq20);
467 /* Update potential sum for this i atom from the interaction with this j atom. */
468 velecsum = _mm_add_pd(velecsum,velec);
472 /* Update vectorial force */
473 fix2 = _mm_macc_pd(dx20,fscal,fix2);
474 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
475 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
477 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
478 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
479 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
481 /**************************
482 * CALCULATE INTERACTIONS *
483 **************************/
485 /* COULOMB ELECTROSTATICS */
486 velec = _mm_mul_pd(qq21,rinv21);
487 felec = _mm_mul_pd(velec,rinvsq21);
489 /* Update potential sum for this i atom from the interaction with this j atom. */
490 velecsum = _mm_add_pd(velecsum,velec);
494 /* Update vectorial force */
495 fix2 = _mm_macc_pd(dx21,fscal,fix2);
496 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
497 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
499 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
500 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
501 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 /* COULOMB ELECTROSTATICS */
508 velec = _mm_mul_pd(qq22,rinv22);
509 felec = _mm_mul_pd(velec,rinvsq22);
511 /* Update potential sum for this i atom from the interaction with this j atom. */
512 velecsum = _mm_add_pd(velecsum,velec);
516 /* Update vectorial force */
517 fix2 = _mm_macc_pd(dx22,fscal,fix2);
518 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
519 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
521 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
522 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
523 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
525 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
527 /* Inner loop uses 314 flops */
534 j_coord_offsetA = DIM*jnrA;
536 /* load j atom coordinates */
537 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
538 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
540 /* Calculate displacement vector */
541 dx00 = _mm_sub_pd(ix0,jx0);
542 dy00 = _mm_sub_pd(iy0,jy0);
543 dz00 = _mm_sub_pd(iz0,jz0);
544 dx01 = _mm_sub_pd(ix0,jx1);
545 dy01 = _mm_sub_pd(iy0,jy1);
546 dz01 = _mm_sub_pd(iz0,jz1);
547 dx02 = _mm_sub_pd(ix0,jx2);
548 dy02 = _mm_sub_pd(iy0,jy2);
549 dz02 = _mm_sub_pd(iz0,jz2);
550 dx10 = _mm_sub_pd(ix1,jx0);
551 dy10 = _mm_sub_pd(iy1,jy0);
552 dz10 = _mm_sub_pd(iz1,jz0);
553 dx11 = _mm_sub_pd(ix1,jx1);
554 dy11 = _mm_sub_pd(iy1,jy1);
555 dz11 = _mm_sub_pd(iz1,jz1);
556 dx12 = _mm_sub_pd(ix1,jx2);
557 dy12 = _mm_sub_pd(iy1,jy2);
558 dz12 = _mm_sub_pd(iz1,jz2);
559 dx20 = _mm_sub_pd(ix2,jx0);
560 dy20 = _mm_sub_pd(iy2,jy0);
561 dz20 = _mm_sub_pd(iz2,jz0);
562 dx21 = _mm_sub_pd(ix2,jx1);
563 dy21 = _mm_sub_pd(iy2,jy1);
564 dz21 = _mm_sub_pd(iz2,jz1);
565 dx22 = _mm_sub_pd(ix2,jx2);
566 dy22 = _mm_sub_pd(iy2,jy2);
567 dz22 = _mm_sub_pd(iz2,jz2);
569 /* Calculate squared distance and things based on it */
570 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
571 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
572 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
573 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
574 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
575 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
576 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
577 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
578 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
580 rinv00 = gmx_mm_invsqrt_pd(rsq00);
581 rinv01 = gmx_mm_invsqrt_pd(rsq01);
582 rinv02 = gmx_mm_invsqrt_pd(rsq02);
583 rinv10 = gmx_mm_invsqrt_pd(rsq10);
584 rinv11 = gmx_mm_invsqrt_pd(rsq11);
585 rinv12 = gmx_mm_invsqrt_pd(rsq12);
586 rinv20 = gmx_mm_invsqrt_pd(rsq20);
587 rinv21 = gmx_mm_invsqrt_pd(rsq21);
588 rinv22 = gmx_mm_invsqrt_pd(rsq22);
590 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
591 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
592 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
593 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
594 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
595 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
596 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
597 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
598 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
600 fjx0 = _mm_setzero_pd();
601 fjy0 = _mm_setzero_pd();
602 fjz0 = _mm_setzero_pd();
603 fjx1 = _mm_setzero_pd();
604 fjy1 = _mm_setzero_pd();
605 fjz1 = _mm_setzero_pd();
606 fjx2 = _mm_setzero_pd();
607 fjy2 = _mm_setzero_pd();
608 fjz2 = _mm_setzero_pd();
610 /**************************
611 * CALCULATE INTERACTIONS *
612 **************************/
614 r00 = _mm_mul_pd(rsq00,rinv00);
616 /* Calculate table index by multiplying r with table scale and truncate to integer */
617 rt = _mm_mul_pd(r00,vftabscale);
618 vfitab = _mm_cvttpd_epi32(rt);
620 vfeps = _mm_frcz_pd(rt);
622 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
624 twovfeps = _mm_add_pd(vfeps,vfeps);
625 vfitab = _mm_slli_epi32(vfitab,3);
627 /* COULOMB ELECTROSTATICS */
628 velec = _mm_mul_pd(qq00,rinv00);
629 felec = _mm_mul_pd(velec,rinvsq00);
631 /* CUBIC SPLINE TABLE DISPERSION */
632 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
633 F = _mm_setzero_pd();
634 GMX_MM_TRANSPOSE2_PD(Y,F);
635 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
636 H = _mm_setzero_pd();
637 GMX_MM_TRANSPOSE2_PD(G,H);
638 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
639 VV = _mm_macc_pd(vfeps,Fp,Y);
640 vvdw6 = _mm_mul_pd(c6_00,VV);
641 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
642 fvdw6 = _mm_mul_pd(c6_00,FF);
644 /* CUBIC SPLINE TABLE REPULSION */
645 vfitab = _mm_add_epi32(vfitab,ifour);
646 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
647 F = _mm_setzero_pd();
648 GMX_MM_TRANSPOSE2_PD(Y,F);
649 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
650 H = _mm_setzero_pd();
651 GMX_MM_TRANSPOSE2_PD(G,H);
652 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
653 VV = _mm_macc_pd(vfeps,Fp,Y);
654 vvdw12 = _mm_mul_pd(c12_00,VV);
655 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
656 fvdw12 = _mm_mul_pd(c12_00,FF);
657 vvdw = _mm_add_pd(vvdw12,vvdw6);
658 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
660 /* Update potential sum for this i atom from the interaction with this j atom. */
661 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
662 velecsum = _mm_add_pd(velecsum,velec);
663 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
664 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
666 fscal = _mm_add_pd(felec,fvdw);
668 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
670 /* Update vectorial force */
671 fix0 = _mm_macc_pd(dx00,fscal,fix0);
672 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
673 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
675 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
676 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
677 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
679 /**************************
680 * CALCULATE INTERACTIONS *
681 **************************/
683 /* COULOMB ELECTROSTATICS */
684 velec = _mm_mul_pd(qq01,rinv01);
685 felec = _mm_mul_pd(velec,rinvsq01);
687 /* Update potential sum for this i atom from the interaction with this j atom. */
688 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
689 velecsum = _mm_add_pd(velecsum,velec);
693 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
695 /* Update vectorial force */
696 fix0 = _mm_macc_pd(dx01,fscal,fix0);
697 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
698 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
700 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
701 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
702 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
704 /**************************
705 * CALCULATE INTERACTIONS *
706 **************************/
708 /* COULOMB ELECTROSTATICS */
709 velec = _mm_mul_pd(qq02,rinv02);
710 felec = _mm_mul_pd(velec,rinvsq02);
712 /* Update potential sum for this i atom from the interaction with this j atom. */
713 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
714 velecsum = _mm_add_pd(velecsum,velec);
718 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
720 /* Update vectorial force */
721 fix0 = _mm_macc_pd(dx02,fscal,fix0);
722 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
723 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
725 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
726 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
727 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
729 /**************************
730 * CALCULATE INTERACTIONS *
731 **************************/
733 /* COULOMB ELECTROSTATICS */
734 velec = _mm_mul_pd(qq10,rinv10);
735 felec = _mm_mul_pd(velec,rinvsq10);
737 /* Update potential sum for this i atom from the interaction with this j atom. */
738 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
739 velecsum = _mm_add_pd(velecsum,velec);
743 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
745 /* Update vectorial force */
746 fix1 = _mm_macc_pd(dx10,fscal,fix1);
747 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
748 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
750 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
751 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
752 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
754 /**************************
755 * CALCULATE INTERACTIONS *
756 **************************/
758 /* COULOMB ELECTROSTATICS */
759 velec = _mm_mul_pd(qq11,rinv11);
760 felec = _mm_mul_pd(velec,rinvsq11);
762 /* Update potential sum for this i atom from the interaction with this j atom. */
763 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
764 velecsum = _mm_add_pd(velecsum,velec);
768 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
770 /* Update vectorial force */
771 fix1 = _mm_macc_pd(dx11,fscal,fix1);
772 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
773 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
775 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
776 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
777 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
779 /**************************
780 * CALCULATE INTERACTIONS *
781 **************************/
783 /* COULOMB ELECTROSTATICS */
784 velec = _mm_mul_pd(qq12,rinv12);
785 felec = _mm_mul_pd(velec,rinvsq12);
787 /* Update potential sum for this i atom from the interaction with this j atom. */
788 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
789 velecsum = _mm_add_pd(velecsum,velec);
793 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
795 /* Update vectorial force */
796 fix1 = _mm_macc_pd(dx12,fscal,fix1);
797 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
798 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
800 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
801 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
802 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 /* COULOMB ELECTROSTATICS */
809 velec = _mm_mul_pd(qq20,rinv20);
810 felec = _mm_mul_pd(velec,rinvsq20);
812 /* Update potential sum for this i atom from the interaction with this j atom. */
813 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
814 velecsum = _mm_add_pd(velecsum,velec);
818 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
820 /* Update vectorial force */
821 fix2 = _mm_macc_pd(dx20,fscal,fix2);
822 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
823 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
825 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
826 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
827 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
829 /**************************
830 * CALCULATE INTERACTIONS *
831 **************************/
833 /* COULOMB ELECTROSTATICS */
834 velec = _mm_mul_pd(qq21,rinv21);
835 felec = _mm_mul_pd(velec,rinvsq21);
837 /* Update potential sum for this i atom from the interaction with this j atom. */
838 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
839 velecsum = _mm_add_pd(velecsum,velec);
843 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
845 /* Update vectorial force */
846 fix2 = _mm_macc_pd(dx21,fscal,fix2);
847 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
848 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
850 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
851 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
852 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 /* COULOMB ELECTROSTATICS */
859 velec = _mm_mul_pd(qq22,rinv22);
860 felec = _mm_mul_pd(velec,rinvsq22);
862 /* Update potential sum for this i atom from the interaction with this j atom. */
863 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
864 velecsum = _mm_add_pd(velecsum,velec);
868 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
870 /* Update vectorial force */
871 fix2 = _mm_macc_pd(dx22,fscal,fix2);
872 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
873 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
875 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
876 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
877 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
879 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
881 /* Inner loop uses 314 flops */
884 /* End of innermost loop */
886 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
887 f+i_coord_offset,fshift+i_shift_offset);
890 /* Update potential energies */
891 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
892 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
894 /* Increment number of inner iterations */
895 inneriter += j_index_end - j_index_start;
897 /* Outer loop uses 20 flops */
900 /* Increment number of outer iterations */
903 /* Update outer/inner flops */
905 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*314);
908 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_128_fma_double
909 * Electrostatics interaction: Coulomb
910 * VdW interaction: CubicSplineTable
911 * Geometry: Water3-Water3
912 * Calculate force/pot: Force
915 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_128_fma_double
916 (t_nblist * gmx_restrict nlist,
917 rvec * gmx_restrict xx,
918 rvec * gmx_restrict ff,
919 t_forcerec * gmx_restrict fr,
920 t_mdatoms * gmx_restrict mdatoms,
921 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
922 t_nrnb * gmx_restrict nrnb)
924 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
925 * just 0 for non-waters.
926 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
927 * jnr indices corresponding to data put in the four positions in the SIMD register.
929 int i_shift_offset,i_coord_offset,outeriter,inneriter;
930 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
932 int j_coord_offsetA,j_coord_offsetB;
933 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
935 real *shiftvec,*fshift,*x,*f;
936 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
938 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
940 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
942 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
943 int vdwjidx0A,vdwjidx0B;
944 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
945 int vdwjidx1A,vdwjidx1B;
946 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
947 int vdwjidx2A,vdwjidx2B;
948 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
949 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
950 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
951 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
952 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
953 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
954 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
955 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
956 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
957 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
958 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
961 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
964 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
965 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
967 __m128i ifour = _mm_set1_epi32(4);
968 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
970 __m128d dummy_mask,cutoff_mask;
971 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
972 __m128d one = _mm_set1_pd(1.0);
973 __m128d two = _mm_set1_pd(2.0);
979 jindex = nlist->jindex;
981 shiftidx = nlist->shift;
983 shiftvec = fr->shift_vec[0];
984 fshift = fr->fshift[0];
985 facel = _mm_set1_pd(fr->epsfac);
986 charge = mdatoms->chargeA;
987 nvdwtype = fr->ntype;
989 vdwtype = mdatoms->typeA;
991 vftab = kernel_data->table_vdw->data;
992 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
994 /* Setup water-specific parameters */
995 inr = nlist->iinr[0];
996 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
997 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
998 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
999 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1001 jq0 = _mm_set1_pd(charge[inr+0]);
1002 jq1 = _mm_set1_pd(charge[inr+1]);
1003 jq2 = _mm_set1_pd(charge[inr+2]);
1004 vdwjidx0A = 2*vdwtype[inr+0];
1005 qq00 = _mm_mul_pd(iq0,jq0);
1006 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1007 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1008 qq01 = _mm_mul_pd(iq0,jq1);
1009 qq02 = _mm_mul_pd(iq0,jq2);
1010 qq10 = _mm_mul_pd(iq1,jq0);
1011 qq11 = _mm_mul_pd(iq1,jq1);
1012 qq12 = _mm_mul_pd(iq1,jq2);
1013 qq20 = _mm_mul_pd(iq2,jq0);
1014 qq21 = _mm_mul_pd(iq2,jq1);
1015 qq22 = _mm_mul_pd(iq2,jq2);
1017 /* Avoid stupid compiler warnings */
1019 j_coord_offsetA = 0;
1020 j_coord_offsetB = 0;
1025 /* Start outer loop over neighborlists */
1026 for(iidx=0; iidx<nri; iidx++)
1028 /* Load shift vector for this list */
1029 i_shift_offset = DIM*shiftidx[iidx];
1031 /* Load limits for loop over neighbors */
1032 j_index_start = jindex[iidx];
1033 j_index_end = jindex[iidx+1];
1035 /* Get outer coordinate index */
1037 i_coord_offset = DIM*inr;
1039 /* Load i particle coords and add shift vector */
1040 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1041 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1043 fix0 = _mm_setzero_pd();
1044 fiy0 = _mm_setzero_pd();
1045 fiz0 = _mm_setzero_pd();
1046 fix1 = _mm_setzero_pd();
1047 fiy1 = _mm_setzero_pd();
1048 fiz1 = _mm_setzero_pd();
1049 fix2 = _mm_setzero_pd();
1050 fiy2 = _mm_setzero_pd();
1051 fiz2 = _mm_setzero_pd();
1053 /* Start inner kernel loop */
1054 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1057 /* Get j neighbor index, and coordinate index */
1059 jnrB = jjnr[jidx+1];
1060 j_coord_offsetA = DIM*jnrA;
1061 j_coord_offsetB = DIM*jnrB;
1063 /* load j atom coordinates */
1064 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1065 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1067 /* Calculate displacement vector */
1068 dx00 = _mm_sub_pd(ix0,jx0);
1069 dy00 = _mm_sub_pd(iy0,jy0);
1070 dz00 = _mm_sub_pd(iz0,jz0);
1071 dx01 = _mm_sub_pd(ix0,jx1);
1072 dy01 = _mm_sub_pd(iy0,jy1);
1073 dz01 = _mm_sub_pd(iz0,jz1);
1074 dx02 = _mm_sub_pd(ix0,jx2);
1075 dy02 = _mm_sub_pd(iy0,jy2);
1076 dz02 = _mm_sub_pd(iz0,jz2);
1077 dx10 = _mm_sub_pd(ix1,jx0);
1078 dy10 = _mm_sub_pd(iy1,jy0);
1079 dz10 = _mm_sub_pd(iz1,jz0);
1080 dx11 = _mm_sub_pd(ix1,jx1);
1081 dy11 = _mm_sub_pd(iy1,jy1);
1082 dz11 = _mm_sub_pd(iz1,jz1);
1083 dx12 = _mm_sub_pd(ix1,jx2);
1084 dy12 = _mm_sub_pd(iy1,jy2);
1085 dz12 = _mm_sub_pd(iz1,jz2);
1086 dx20 = _mm_sub_pd(ix2,jx0);
1087 dy20 = _mm_sub_pd(iy2,jy0);
1088 dz20 = _mm_sub_pd(iz2,jz0);
1089 dx21 = _mm_sub_pd(ix2,jx1);
1090 dy21 = _mm_sub_pd(iy2,jy1);
1091 dz21 = _mm_sub_pd(iz2,jz1);
1092 dx22 = _mm_sub_pd(ix2,jx2);
1093 dy22 = _mm_sub_pd(iy2,jy2);
1094 dz22 = _mm_sub_pd(iz2,jz2);
1096 /* Calculate squared distance and things based on it */
1097 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1098 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1099 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1100 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1101 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1102 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1103 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1104 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1105 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1107 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1108 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1109 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1110 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1111 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1112 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1113 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1114 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1115 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1117 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1118 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1119 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1120 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1121 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1122 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1123 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1124 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1125 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1127 fjx0 = _mm_setzero_pd();
1128 fjy0 = _mm_setzero_pd();
1129 fjz0 = _mm_setzero_pd();
1130 fjx1 = _mm_setzero_pd();
1131 fjy1 = _mm_setzero_pd();
1132 fjz1 = _mm_setzero_pd();
1133 fjx2 = _mm_setzero_pd();
1134 fjy2 = _mm_setzero_pd();
1135 fjz2 = _mm_setzero_pd();
1137 /**************************
1138 * CALCULATE INTERACTIONS *
1139 **************************/
1141 r00 = _mm_mul_pd(rsq00,rinv00);
1143 /* Calculate table index by multiplying r with table scale and truncate to integer */
1144 rt = _mm_mul_pd(r00,vftabscale);
1145 vfitab = _mm_cvttpd_epi32(rt);
1147 vfeps = _mm_frcz_pd(rt);
1149 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1151 twovfeps = _mm_add_pd(vfeps,vfeps);
1152 vfitab = _mm_slli_epi32(vfitab,3);
1154 /* COULOMB ELECTROSTATICS */
1155 velec = _mm_mul_pd(qq00,rinv00);
1156 felec = _mm_mul_pd(velec,rinvsq00);
1158 /* CUBIC SPLINE TABLE DISPERSION */
1159 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1160 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1161 GMX_MM_TRANSPOSE2_PD(Y,F);
1162 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1163 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1164 GMX_MM_TRANSPOSE2_PD(G,H);
1165 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1166 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1167 fvdw6 = _mm_mul_pd(c6_00,FF);
1169 /* CUBIC SPLINE TABLE REPULSION */
1170 vfitab = _mm_add_epi32(vfitab,ifour);
1171 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1172 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1173 GMX_MM_TRANSPOSE2_PD(Y,F);
1174 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1175 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1176 GMX_MM_TRANSPOSE2_PD(G,H);
1177 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1178 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1179 fvdw12 = _mm_mul_pd(c12_00,FF);
1180 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1182 fscal = _mm_add_pd(felec,fvdw);
1184 /* Update vectorial force */
1185 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1186 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1187 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1189 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1190 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1191 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1193 /**************************
1194 * CALCULATE INTERACTIONS *
1195 **************************/
1197 /* COULOMB ELECTROSTATICS */
1198 velec = _mm_mul_pd(qq01,rinv01);
1199 felec = _mm_mul_pd(velec,rinvsq01);
1203 /* Update vectorial force */
1204 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1205 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1206 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1208 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1209 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1210 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1212 /**************************
1213 * CALCULATE INTERACTIONS *
1214 **************************/
1216 /* COULOMB ELECTROSTATICS */
1217 velec = _mm_mul_pd(qq02,rinv02);
1218 felec = _mm_mul_pd(velec,rinvsq02);
1222 /* Update vectorial force */
1223 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1224 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1225 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1227 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1228 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1229 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1231 /**************************
1232 * CALCULATE INTERACTIONS *
1233 **************************/
1235 /* COULOMB ELECTROSTATICS */
1236 velec = _mm_mul_pd(qq10,rinv10);
1237 felec = _mm_mul_pd(velec,rinvsq10);
1241 /* Update vectorial force */
1242 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1243 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1244 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1246 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1247 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1248 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1250 /**************************
1251 * CALCULATE INTERACTIONS *
1252 **************************/
1254 /* COULOMB ELECTROSTATICS */
1255 velec = _mm_mul_pd(qq11,rinv11);
1256 felec = _mm_mul_pd(velec,rinvsq11);
1260 /* Update vectorial force */
1261 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1262 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1263 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1265 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1266 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1267 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1269 /**************************
1270 * CALCULATE INTERACTIONS *
1271 **************************/
1273 /* COULOMB ELECTROSTATICS */
1274 velec = _mm_mul_pd(qq12,rinv12);
1275 felec = _mm_mul_pd(velec,rinvsq12);
1279 /* Update vectorial force */
1280 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1281 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1282 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1284 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1285 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1286 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1292 /* COULOMB ELECTROSTATICS */
1293 velec = _mm_mul_pd(qq20,rinv20);
1294 felec = _mm_mul_pd(velec,rinvsq20);
1298 /* Update vectorial force */
1299 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1300 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1301 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1303 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1304 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1305 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1307 /**************************
1308 * CALCULATE INTERACTIONS *
1309 **************************/
1311 /* COULOMB ELECTROSTATICS */
1312 velec = _mm_mul_pd(qq21,rinv21);
1313 felec = _mm_mul_pd(velec,rinvsq21);
1317 /* Update vectorial force */
1318 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1319 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1320 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1322 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1323 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1324 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1326 /**************************
1327 * CALCULATE INTERACTIONS *
1328 **************************/
1330 /* COULOMB ELECTROSTATICS */
1331 velec = _mm_mul_pd(qq22,rinv22);
1332 felec = _mm_mul_pd(velec,rinvsq22);
1336 /* Update vectorial force */
1337 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1338 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1339 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1341 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1342 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1343 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1345 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1347 /* Inner loop uses 297 flops */
1350 if(jidx<j_index_end)
1354 j_coord_offsetA = DIM*jnrA;
1356 /* load j atom coordinates */
1357 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1358 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1360 /* Calculate displacement vector */
1361 dx00 = _mm_sub_pd(ix0,jx0);
1362 dy00 = _mm_sub_pd(iy0,jy0);
1363 dz00 = _mm_sub_pd(iz0,jz0);
1364 dx01 = _mm_sub_pd(ix0,jx1);
1365 dy01 = _mm_sub_pd(iy0,jy1);
1366 dz01 = _mm_sub_pd(iz0,jz1);
1367 dx02 = _mm_sub_pd(ix0,jx2);
1368 dy02 = _mm_sub_pd(iy0,jy2);
1369 dz02 = _mm_sub_pd(iz0,jz2);
1370 dx10 = _mm_sub_pd(ix1,jx0);
1371 dy10 = _mm_sub_pd(iy1,jy0);
1372 dz10 = _mm_sub_pd(iz1,jz0);
1373 dx11 = _mm_sub_pd(ix1,jx1);
1374 dy11 = _mm_sub_pd(iy1,jy1);
1375 dz11 = _mm_sub_pd(iz1,jz1);
1376 dx12 = _mm_sub_pd(ix1,jx2);
1377 dy12 = _mm_sub_pd(iy1,jy2);
1378 dz12 = _mm_sub_pd(iz1,jz2);
1379 dx20 = _mm_sub_pd(ix2,jx0);
1380 dy20 = _mm_sub_pd(iy2,jy0);
1381 dz20 = _mm_sub_pd(iz2,jz0);
1382 dx21 = _mm_sub_pd(ix2,jx1);
1383 dy21 = _mm_sub_pd(iy2,jy1);
1384 dz21 = _mm_sub_pd(iz2,jz1);
1385 dx22 = _mm_sub_pd(ix2,jx2);
1386 dy22 = _mm_sub_pd(iy2,jy2);
1387 dz22 = _mm_sub_pd(iz2,jz2);
1389 /* Calculate squared distance and things based on it */
1390 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1391 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1392 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1393 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1394 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1395 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1396 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1397 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1398 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1400 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1401 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1402 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1403 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1404 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1405 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1406 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1407 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1408 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1410 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1411 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1412 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1413 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1414 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1415 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1416 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1417 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1418 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1420 fjx0 = _mm_setzero_pd();
1421 fjy0 = _mm_setzero_pd();
1422 fjz0 = _mm_setzero_pd();
1423 fjx1 = _mm_setzero_pd();
1424 fjy1 = _mm_setzero_pd();
1425 fjz1 = _mm_setzero_pd();
1426 fjx2 = _mm_setzero_pd();
1427 fjy2 = _mm_setzero_pd();
1428 fjz2 = _mm_setzero_pd();
1430 /**************************
1431 * CALCULATE INTERACTIONS *
1432 **************************/
1434 r00 = _mm_mul_pd(rsq00,rinv00);
1436 /* Calculate table index by multiplying r with table scale and truncate to integer */
1437 rt = _mm_mul_pd(r00,vftabscale);
1438 vfitab = _mm_cvttpd_epi32(rt);
1440 vfeps = _mm_frcz_pd(rt);
1442 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1444 twovfeps = _mm_add_pd(vfeps,vfeps);
1445 vfitab = _mm_slli_epi32(vfitab,3);
1447 /* COULOMB ELECTROSTATICS */
1448 velec = _mm_mul_pd(qq00,rinv00);
1449 felec = _mm_mul_pd(velec,rinvsq00);
1451 /* CUBIC SPLINE TABLE DISPERSION */
1452 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1453 F = _mm_setzero_pd();
1454 GMX_MM_TRANSPOSE2_PD(Y,F);
1455 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1456 H = _mm_setzero_pd();
1457 GMX_MM_TRANSPOSE2_PD(G,H);
1458 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1459 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1460 fvdw6 = _mm_mul_pd(c6_00,FF);
1462 /* CUBIC SPLINE TABLE REPULSION */
1463 vfitab = _mm_add_epi32(vfitab,ifour);
1464 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1465 F = _mm_setzero_pd();
1466 GMX_MM_TRANSPOSE2_PD(Y,F);
1467 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1468 H = _mm_setzero_pd();
1469 GMX_MM_TRANSPOSE2_PD(G,H);
1470 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1471 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1472 fvdw12 = _mm_mul_pd(c12_00,FF);
1473 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1475 fscal = _mm_add_pd(felec,fvdw);
1477 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1479 /* Update vectorial force */
1480 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1481 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1482 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1484 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1485 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1486 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1488 /**************************
1489 * CALCULATE INTERACTIONS *
1490 **************************/
1492 /* COULOMB ELECTROSTATICS */
1493 velec = _mm_mul_pd(qq01,rinv01);
1494 felec = _mm_mul_pd(velec,rinvsq01);
1498 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1500 /* Update vectorial force */
1501 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1502 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1503 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1505 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1506 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1507 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1509 /**************************
1510 * CALCULATE INTERACTIONS *
1511 **************************/
1513 /* COULOMB ELECTROSTATICS */
1514 velec = _mm_mul_pd(qq02,rinv02);
1515 felec = _mm_mul_pd(velec,rinvsq02);
1519 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1521 /* Update vectorial force */
1522 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1523 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1524 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1526 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1527 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1528 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1530 /**************************
1531 * CALCULATE INTERACTIONS *
1532 **************************/
1534 /* COULOMB ELECTROSTATICS */
1535 velec = _mm_mul_pd(qq10,rinv10);
1536 felec = _mm_mul_pd(velec,rinvsq10);
1540 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1542 /* Update vectorial force */
1543 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1544 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1545 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1547 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1548 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1549 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1551 /**************************
1552 * CALCULATE INTERACTIONS *
1553 **************************/
1555 /* COULOMB ELECTROSTATICS */
1556 velec = _mm_mul_pd(qq11,rinv11);
1557 felec = _mm_mul_pd(velec,rinvsq11);
1561 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1563 /* Update vectorial force */
1564 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1565 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1566 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1568 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1569 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1570 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1572 /**************************
1573 * CALCULATE INTERACTIONS *
1574 **************************/
1576 /* COULOMB ELECTROSTATICS */
1577 velec = _mm_mul_pd(qq12,rinv12);
1578 felec = _mm_mul_pd(velec,rinvsq12);
1582 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1584 /* Update vectorial force */
1585 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1586 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1587 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1589 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1590 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1591 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1593 /**************************
1594 * CALCULATE INTERACTIONS *
1595 **************************/
1597 /* COULOMB ELECTROSTATICS */
1598 velec = _mm_mul_pd(qq20,rinv20);
1599 felec = _mm_mul_pd(velec,rinvsq20);
1603 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1605 /* Update vectorial force */
1606 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1607 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1608 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1610 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1611 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1612 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1614 /**************************
1615 * CALCULATE INTERACTIONS *
1616 **************************/
1618 /* COULOMB ELECTROSTATICS */
1619 velec = _mm_mul_pd(qq21,rinv21);
1620 felec = _mm_mul_pd(velec,rinvsq21);
1624 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1626 /* Update vectorial force */
1627 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1628 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1629 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1631 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1632 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1633 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1635 /**************************
1636 * CALCULATE INTERACTIONS *
1637 **************************/
1639 /* COULOMB ELECTROSTATICS */
1640 velec = _mm_mul_pd(qq22,rinv22);
1641 felec = _mm_mul_pd(velec,rinvsq22);
1645 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1647 /* Update vectorial force */
1648 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1649 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1650 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1652 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1653 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1654 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1656 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1658 /* Inner loop uses 297 flops */
1661 /* End of innermost loop */
1663 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1664 f+i_coord_offset,fshift+i_shift_offset);
1666 /* Increment number of inner iterations */
1667 inneriter += j_index_end - j_index_start;
1669 /* Outer loop uses 18 flops */
1672 /* Increment number of outer iterations */
1675 /* Update outer/inner flops */
1677 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*297);