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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sse4_1_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_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 krf = _mm_set1_pd(fr->ic->k_rf);
133 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
134 crf = _mm_set1_pd(fr->ic->c_rf);
135 nvdwtype = fr->ntype;
137 vdwtype = mdatoms->typeA;
139 vftab = kernel_data->table_vdw->data;
140 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
142 /* Setup water-specific parameters */
143 inr = nlist->iinr[0];
144 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
145 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
146 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
147 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149 jq0 = _mm_set1_pd(charge[inr+0]);
150 jq1 = _mm_set1_pd(charge[inr+1]);
151 jq2 = _mm_set1_pd(charge[inr+2]);
152 vdwjidx0A = 2*vdwtype[inr+0];
153 qq00 = _mm_mul_pd(iq0,jq0);
154 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
155 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
156 qq01 = _mm_mul_pd(iq0,jq1);
157 qq02 = _mm_mul_pd(iq0,jq2);
158 qq10 = _mm_mul_pd(iq1,jq0);
159 qq11 = _mm_mul_pd(iq1,jq1);
160 qq12 = _mm_mul_pd(iq1,jq2);
161 qq20 = _mm_mul_pd(iq2,jq0);
162 qq21 = _mm_mul_pd(iq2,jq1);
163 qq22 = _mm_mul_pd(iq2,jq2);
165 /* Avoid stupid compiler warnings */
173 /* Start outer loop over neighborlists */
174 for(iidx=0; iidx<nri; iidx++)
176 /* Load shift vector for this list */
177 i_shift_offset = DIM*shiftidx[iidx];
179 /* Load limits for loop over neighbors */
180 j_index_start = jindex[iidx];
181 j_index_end = jindex[iidx+1];
183 /* Get outer coordinate index */
185 i_coord_offset = DIM*inr;
187 /* Load i particle coords and add shift vector */
188 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
189 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
191 fix0 = _mm_setzero_pd();
192 fiy0 = _mm_setzero_pd();
193 fiz0 = _mm_setzero_pd();
194 fix1 = _mm_setzero_pd();
195 fiy1 = _mm_setzero_pd();
196 fiz1 = _mm_setzero_pd();
197 fix2 = _mm_setzero_pd();
198 fiy2 = _mm_setzero_pd();
199 fiz2 = _mm_setzero_pd();
201 /* Reset potential sums */
202 velecsum = _mm_setzero_pd();
203 vvdwsum = _mm_setzero_pd();
205 /* Start inner kernel loop */
206 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
209 /* Get j neighbor index, and coordinate index */
212 j_coord_offsetA = DIM*jnrA;
213 j_coord_offsetB = DIM*jnrB;
215 /* load j atom coordinates */
216 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
217 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
219 /* Calculate displacement vector */
220 dx00 = _mm_sub_pd(ix0,jx0);
221 dy00 = _mm_sub_pd(iy0,jy0);
222 dz00 = _mm_sub_pd(iz0,jz0);
223 dx01 = _mm_sub_pd(ix0,jx1);
224 dy01 = _mm_sub_pd(iy0,jy1);
225 dz01 = _mm_sub_pd(iz0,jz1);
226 dx02 = _mm_sub_pd(ix0,jx2);
227 dy02 = _mm_sub_pd(iy0,jy2);
228 dz02 = _mm_sub_pd(iz0,jz2);
229 dx10 = _mm_sub_pd(ix1,jx0);
230 dy10 = _mm_sub_pd(iy1,jy0);
231 dz10 = _mm_sub_pd(iz1,jz0);
232 dx11 = _mm_sub_pd(ix1,jx1);
233 dy11 = _mm_sub_pd(iy1,jy1);
234 dz11 = _mm_sub_pd(iz1,jz1);
235 dx12 = _mm_sub_pd(ix1,jx2);
236 dy12 = _mm_sub_pd(iy1,jy2);
237 dz12 = _mm_sub_pd(iz1,jz2);
238 dx20 = _mm_sub_pd(ix2,jx0);
239 dy20 = _mm_sub_pd(iy2,jy0);
240 dz20 = _mm_sub_pd(iz2,jz0);
241 dx21 = _mm_sub_pd(ix2,jx1);
242 dy21 = _mm_sub_pd(iy2,jy1);
243 dz21 = _mm_sub_pd(iz2,jz1);
244 dx22 = _mm_sub_pd(ix2,jx2);
245 dy22 = _mm_sub_pd(iy2,jy2);
246 dz22 = _mm_sub_pd(iz2,jz2);
248 /* Calculate squared distance and things based on it */
249 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
250 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
251 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
252 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
253 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
254 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
255 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
256 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
257 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
259 rinv00 = gmx_mm_invsqrt_pd(rsq00);
260 rinv01 = gmx_mm_invsqrt_pd(rsq01);
261 rinv02 = gmx_mm_invsqrt_pd(rsq02);
262 rinv10 = gmx_mm_invsqrt_pd(rsq10);
263 rinv11 = gmx_mm_invsqrt_pd(rsq11);
264 rinv12 = gmx_mm_invsqrt_pd(rsq12);
265 rinv20 = gmx_mm_invsqrt_pd(rsq20);
266 rinv21 = gmx_mm_invsqrt_pd(rsq21);
267 rinv22 = gmx_mm_invsqrt_pd(rsq22);
269 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
270 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
271 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
272 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
273 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
274 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
275 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
276 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
277 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
279 fjx0 = _mm_setzero_pd();
280 fjy0 = _mm_setzero_pd();
281 fjz0 = _mm_setzero_pd();
282 fjx1 = _mm_setzero_pd();
283 fjy1 = _mm_setzero_pd();
284 fjz1 = _mm_setzero_pd();
285 fjx2 = _mm_setzero_pd();
286 fjy2 = _mm_setzero_pd();
287 fjz2 = _mm_setzero_pd();
289 /**************************
290 * CALCULATE INTERACTIONS *
291 **************************/
293 r00 = _mm_mul_pd(rsq00,rinv00);
295 /* Calculate table index by multiplying r with table scale and truncate to integer */
296 rt = _mm_mul_pd(r00,vftabscale);
297 vfitab = _mm_cvttpd_epi32(rt);
298 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
299 vfitab = _mm_slli_epi32(vfitab,3);
301 /* REACTION-FIELD ELECTROSTATICS */
302 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
303 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
305 /* CUBIC SPLINE TABLE DISPERSION */
306 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
307 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
308 GMX_MM_TRANSPOSE2_PD(Y,F);
309 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
310 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
311 GMX_MM_TRANSPOSE2_PD(G,H);
312 Heps = _mm_mul_pd(vfeps,H);
313 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
314 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
315 vvdw6 = _mm_mul_pd(c6_00,VV);
316 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
317 fvdw6 = _mm_mul_pd(c6_00,FF);
319 /* CUBIC SPLINE TABLE REPULSION */
320 vfitab = _mm_add_epi32(vfitab,ifour);
321 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
322 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
323 GMX_MM_TRANSPOSE2_PD(Y,F);
324 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
325 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
326 GMX_MM_TRANSPOSE2_PD(G,H);
327 Heps = _mm_mul_pd(vfeps,H);
328 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
329 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
330 vvdw12 = _mm_mul_pd(c12_00,VV);
331 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
332 fvdw12 = _mm_mul_pd(c12_00,FF);
333 vvdw = _mm_add_pd(vvdw12,vvdw6);
334 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
336 /* Update potential sum for this i atom from the interaction with this j atom. */
337 velecsum = _mm_add_pd(velecsum,velec);
338 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
340 fscal = _mm_add_pd(felec,fvdw);
342 /* Calculate temporary vectorial force */
343 tx = _mm_mul_pd(fscal,dx00);
344 ty = _mm_mul_pd(fscal,dy00);
345 tz = _mm_mul_pd(fscal,dz00);
347 /* Update vectorial force */
348 fix0 = _mm_add_pd(fix0,tx);
349 fiy0 = _mm_add_pd(fiy0,ty);
350 fiz0 = _mm_add_pd(fiz0,tz);
352 fjx0 = _mm_add_pd(fjx0,tx);
353 fjy0 = _mm_add_pd(fjy0,ty);
354 fjz0 = _mm_add_pd(fjz0,tz);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 /* REACTION-FIELD ELECTROSTATICS */
361 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
362 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 velecsum = _mm_add_pd(velecsum,velec);
369 /* Calculate temporary vectorial force */
370 tx = _mm_mul_pd(fscal,dx01);
371 ty = _mm_mul_pd(fscal,dy01);
372 tz = _mm_mul_pd(fscal,dz01);
374 /* Update vectorial force */
375 fix0 = _mm_add_pd(fix0,tx);
376 fiy0 = _mm_add_pd(fiy0,ty);
377 fiz0 = _mm_add_pd(fiz0,tz);
379 fjx1 = _mm_add_pd(fjx1,tx);
380 fjy1 = _mm_add_pd(fjy1,ty);
381 fjz1 = _mm_add_pd(fjz1,tz);
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
387 /* REACTION-FIELD ELECTROSTATICS */
388 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
389 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velecsum = _mm_add_pd(velecsum,velec);
396 /* Calculate temporary vectorial force */
397 tx = _mm_mul_pd(fscal,dx02);
398 ty = _mm_mul_pd(fscal,dy02);
399 tz = _mm_mul_pd(fscal,dz02);
401 /* Update vectorial force */
402 fix0 = _mm_add_pd(fix0,tx);
403 fiy0 = _mm_add_pd(fiy0,ty);
404 fiz0 = _mm_add_pd(fiz0,tz);
406 fjx2 = _mm_add_pd(fjx2,tx);
407 fjy2 = _mm_add_pd(fjy2,ty);
408 fjz2 = _mm_add_pd(fjz2,tz);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 /* REACTION-FIELD ELECTROSTATICS */
415 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
416 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
418 /* Update potential sum for this i atom from the interaction with this j atom. */
419 velecsum = _mm_add_pd(velecsum,velec);
423 /* Calculate temporary vectorial force */
424 tx = _mm_mul_pd(fscal,dx10);
425 ty = _mm_mul_pd(fscal,dy10);
426 tz = _mm_mul_pd(fscal,dz10);
428 /* Update vectorial force */
429 fix1 = _mm_add_pd(fix1,tx);
430 fiy1 = _mm_add_pd(fiy1,ty);
431 fiz1 = _mm_add_pd(fiz1,tz);
433 fjx0 = _mm_add_pd(fjx0,tx);
434 fjy0 = _mm_add_pd(fjy0,ty);
435 fjz0 = _mm_add_pd(fjz0,tz);
437 /**************************
438 * CALCULATE INTERACTIONS *
439 **************************/
441 /* REACTION-FIELD ELECTROSTATICS */
442 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
443 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velecsum = _mm_add_pd(velecsum,velec);
450 /* Calculate temporary vectorial force */
451 tx = _mm_mul_pd(fscal,dx11);
452 ty = _mm_mul_pd(fscal,dy11);
453 tz = _mm_mul_pd(fscal,dz11);
455 /* Update vectorial force */
456 fix1 = _mm_add_pd(fix1,tx);
457 fiy1 = _mm_add_pd(fiy1,ty);
458 fiz1 = _mm_add_pd(fiz1,tz);
460 fjx1 = _mm_add_pd(fjx1,tx);
461 fjy1 = _mm_add_pd(fjy1,ty);
462 fjz1 = _mm_add_pd(fjz1,tz);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 /* REACTION-FIELD ELECTROSTATICS */
469 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
470 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
472 /* Update potential sum for this i atom from the interaction with this j atom. */
473 velecsum = _mm_add_pd(velecsum,velec);
477 /* Calculate temporary vectorial force */
478 tx = _mm_mul_pd(fscal,dx12);
479 ty = _mm_mul_pd(fscal,dy12);
480 tz = _mm_mul_pd(fscal,dz12);
482 /* Update vectorial force */
483 fix1 = _mm_add_pd(fix1,tx);
484 fiy1 = _mm_add_pd(fiy1,ty);
485 fiz1 = _mm_add_pd(fiz1,tz);
487 fjx2 = _mm_add_pd(fjx2,tx);
488 fjy2 = _mm_add_pd(fjy2,ty);
489 fjz2 = _mm_add_pd(fjz2,tz);
491 /**************************
492 * CALCULATE INTERACTIONS *
493 **************************/
495 /* REACTION-FIELD ELECTROSTATICS */
496 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
497 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
499 /* Update potential sum for this i atom from the interaction with this j atom. */
500 velecsum = _mm_add_pd(velecsum,velec);
504 /* Calculate temporary vectorial force */
505 tx = _mm_mul_pd(fscal,dx20);
506 ty = _mm_mul_pd(fscal,dy20);
507 tz = _mm_mul_pd(fscal,dz20);
509 /* Update vectorial force */
510 fix2 = _mm_add_pd(fix2,tx);
511 fiy2 = _mm_add_pd(fiy2,ty);
512 fiz2 = _mm_add_pd(fiz2,tz);
514 fjx0 = _mm_add_pd(fjx0,tx);
515 fjy0 = _mm_add_pd(fjy0,ty);
516 fjz0 = _mm_add_pd(fjz0,tz);
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
522 /* REACTION-FIELD ELECTROSTATICS */
523 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
524 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
526 /* Update potential sum for this i atom from the interaction with this j atom. */
527 velecsum = _mm_add_pd(velecsum,velec);
531 /* Calculate temporary vectorial force */
532 tx = _mm_mul_pd(fscal,dx21);
533 ty = _mm_mul_pd(fscal,dy21);
534 tz = _mm_mul_pd(fscal,dz21);
536 /* Update vectorial force */
537 fix2 = _mm_add_pd(fix2,tx);
538 fiy2 = _mm_add_pd(fiy2,ty);
539 fiz2 = _mm_add_pd(fiz2,tz);
541 fjx1 = _mm_add_pd(fjx1,tx);
542 fjy1 = _mm_add_pd(fjy1,ty);
543 fjz1 = _mm_add_pd(fjz1,tz);
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
549 /* REACTION-FIELD ELECTROSTATICS */
550 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
551 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
553 /* Update potential sum for this i atom from the interaction with this j atom. */
554 velecsum = _mm_add_pd(velecsum,velec);
558 /* Calculate temporary vectorial force */
559 tx = _mm_mul_pd(fscal,dx22);
560 ty = _mm_mul_pd(fscal,dy22);
561 tz = _mm_mul_pd(fscal,dz22);
563 /* Update vectorial force */
564 fix2 = _mm_add_pd(fix2,tx);
565 fiy2 = _mm_add_pd(fiy2,ty);
566 fiz2 = _mm_add_pd(fiz2,tz);
568 fjx2 = _mm_add_pd(fjx2,tx);
569 fjy2 = _mm_add_pd(fjy2,ty);
570 fjz2 = _mm_add_pd(fjz2,tz);
572 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
574 /* Inner loop uses 323 flops */
581 j_coord_offsetA = DIM*jnrA;
583 /* load j atom coordinates */
584 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
585 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
587 /* Calculate displacement vector */
588 dx00 = _mm_sub_pd(ix0,jx0);
589 dy00 = _mm_sub_pd(iy0,jy0);
590 dz00 = _mm_sub_pd(iz0,jz0);
591 dx01 = _mm_sub_pd(ix0,jx1);
592 dy01 = _mm_sub_pd(iy0,jy1);
593 dz01 = _mm_sub_pd(iz0,jz1);
594 dx02 = _mm_sub_pd(ix0,jx2);
595 dy02 = _mm_sub_pd(iy0,jy2);
596 dz02 = _mm_sub_pd(iz0,jz2);
597 dx10 = _mm_sub_pd(ix1,jx0);
598 dy10 = _mm_sub_pd(iy1,jy0);
599 dz10 = _mm_sub_pd(iz1,jz0);
600 dx11 = _mm_sub_pd(ix1,jx1);
601 dy11 = _mm_sub_pd(iy1,jy1);
602 dz11 = _mm_sub_pd(iz1,jz1);
603 dx12 = _mm_sub_pd(ix1,jx2);
604 dy12 = _mm_sub_pd(iy1,jy2);
605 dz12 = _mm_sub_pd(iz1,jz2);
606 dx20 = _mm_sub_pd(ix2,jx0);
607 dy20 = _mm_sub_pd(iy2,jy0);
608 dz20 = _mm_sub_pd(iz2,jz0);
609 dx21 = _mm_sub_pd(ix2,jx1);
610 dy21 = _mm_sub_pd(iy2,jy1);
611 dz21 = _mm_sub_pd(iz2,jz1);
612 dx22 = _mm_sub_pd(ix2,jx2);
613 dy22 = _mm_sub_pd(iy2,jy2);
614 dz22 = _mm_sub_pd(iz2,jz2);
616 /* Calculate squared distance and things based on it */
617 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
618 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
619 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
620 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
621 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
622 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
623 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
624 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
625 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
627 rinv00 = gmx_mm_invsqrt_pd(rsq00);
628 rinv01 = gmx_mm_invsqrt_pd(rsq01);
629 rinv02 = gmx_mm_invsqrt_pd(rsq02);
630 rinv10 = gmx_mm_invsqrt_pd(rsq10);
631 rinv11 = gmx_mm_invsqrt_pd(rsq11);
632 rinv12 = gmx_mm_invsqrt_pd(rsq12);
633 rinv20 = gmx_mm_invsqrt_pd(rsq20);
634 rinv21 = gmx_mm_invsqrt_pd(rsq21);
635 rinv22 = gmx_mm_invsqrt_pd(rsq22);
637 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
638 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
639 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
640 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
641 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
642 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
643 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
644 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
645 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
647 fjx0 = _mm_setzero_pd();
648 fjy0 = _mm_setzero_pd();
649 fjz0 = _mm_setzero_pd();
650 fjx1 = _mm_setzero_pd();
651 fjy1 = _mm_setzero_pd();
652 fjz1 = _mm_setzero_pd();
653 fjx2 = _mm_setzero_pd();
654 fjy2 = _mm_setzero_pd();
655 fjz2 = _mm_setzero_pd();
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
661 r00 = _mm_mul_pd(rsq00,rinv00);
663 /* Calculate table index by multiplying r with table scale and truncate to integer */
664 rt = _mm_mul_pd(r00,vftabscale);
665 vfitab = _mm_cvttpd_epi32(rt);
666 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
667 vfitab = _mm_slli_epi32(vfitab,3);
669 /* REACTION-FIELD ELECTROSTATICS */
670 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
671 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
673 /* CUBIC SPLINE TABLE DISPERSION */
674 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
675 F = _mm_setzero_pd();
676 GMX_MM_TRANSPOSE2_PD(Y,F);
677 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
678 H = _mm_setzero_pd();
679 GMX_MM_TRANSPOSE2_PD(G,H);
680 Heps = _mm_mul_pd(vfeps,H);
681 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
682 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
683 vvdw6 = _mm_mul_pd(c6_00,VV);
684 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
685 fvdw6 = _mm_mul_pd(c6_00,FF);
687 /* CUBIC SPLINE TABLE REPULSION */
688 vfitab = _mm_add_epi32(vfitab,ifour);
689 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
690 F = _mm_setzero_pd();
691 GMX_MM_TRANSPOSE2_PD(Y,F);
692 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
693 H = _mm_setzero_pd();
694 GMX_MM_TRANSPOSE2_PD(G,H);
695 Heps = _mm_mul_pd(vfeps,H);
696 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
697 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
698 vvdw12 = _mm_mul_pd(c12_00,VV);
699 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
700 fvdw12 = _mm_mul_pd(c12_00,FF);
701 vvdw = _mm_add_pd(vvdw12,vvdw6);
702 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
704 /* Update potential sum for this i atom from the interaction with this j atom. */
705 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
706 velecsum = _mm_add_pd(velecsum,velec);
707 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
708 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
710 fscal = _mm_add_pd(felec,fvdw);
712 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
714 /* Calculate temporary vectorial force */
715 tx = _mm_mul_pd(fscal,dx00);
716 ty = _mm_mul_pd(fscal,dy00);
717 tz = _mm_mul_pd(fscal,dz00);
719 /* Update vectorial force */
720 fix0 = _mm_add_pd(fix0,tx);
721 fiy0 = _mm_add_pd(fiy0,ty);
722 fiz0 = _mm_add_pd(fiz0,tz);
724 fjx0 = _mm_add_pd(fjx0,tx);
725 fjy0 = _mm_add_pd(fjy0,ty);
726 fjz0 = _mm_add_pd(fjz0,tz);
728 /**************************
729 * CALCULATE INTERACTIONS *
730 **************************/
732 /* REACTION-FIELD ELECTROSTATICS */
733 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
734 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
736 /* Update potential sum for this i atom from the interaction with this j atom. */
737 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
738 velecsum = _mm_add_pd(velecsum,velec);
742 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
744 /* Calculate temporary vectorial force */
745 tx = _mm_mul_pd(fscal,dx01);
746 ty = _mm_mul_pd(fscal,dy01);
747 tz = _mm_mul_pd(fscal,dz01);
749 /* Update vectorial force */
750 fix0 = _mm_add_pd(fix0,tx);
751 fiy0 = _mm_add_pd(fiy0,ty);
752 fiz0 = _mm_add_pd(fiz0,tz);
754 fjx1 = _mm_add_pd(fjx1,tx);
755 fjy1 = _mm_add_pd(fjy1,ty);
756 fjz1 = _mm_add_pd(fjz1,tz);
758 /**************************
759 * CALCULATE INTERACTIONS *
760 **************************/
762 /* REACTION-FIELD ELECTROSTATICS */
763 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
764 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
766 /* Update potential sum for this i atom from the interaction with this j atom. */
767 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
768 velecsum = _mm_add_pd(velecsum,velec);
772 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
774 /* Calculate temporary vectorial force */
775 tx = _mm_mul_pd(fscal,dx02);
776 ty = _mm_mul_pd(fscal,dy02);
777 tz = _mm_mul_pd(fscal,dz02);
779 /* Update vectorial force */
780 fix0 = _mm_add_pd(fix0,tx);
781 fiy0 = _mm_add_pd(fiy0,ty);
782 fiz0 = _mm_add_pd(fiz0,tz);
784 fjx2 = _mm_add_pd(fjx2,tx);
785 fjy2 = _mm_add_pd(fjy2,ty);
786 fjz2 = _mm_add_pd(fjz2,tz);
788 /**************************
789 * CALCULATE INTERACTIONS *
790 **************************/
792 /* REACTION-FIELD ELECTROSTATICS */
793 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
794 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
796 /* Update potential sum for this i atom from the interaction with this j atom. */
797 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
798 velecsum = _mm_add_pd(velecsum,velec);
802 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
804 /* Calculate temporary vectorial force */
805 tx = _mm_mul_pd(fscal,dx10);
806 ty = _mm_mul_pd(fscal,dy10);
807 tz = _mm_mul_pd(fscal,dz10);
809 /* Update vectorial force */
810 fix1 = _mm_add_pd(fix1,tx);
811 fiy1 = _mm_add_pd(fiy1,ty);
812 fiz1 = _mm_add_pd(fiz1,tz);
814 fjx0 = _mm_add_pd(fjx0,tx);
815 fjy0 = _mm_add_pd(fjy0,ty);
816 fjz0 = _mm_add_pd(fjz0,tz);
818 /**************************
819 * CALCULATE INTERACTIONS *
820 **************************/
822 /* REACTION-FIELD ELECTROSTATICS */
823 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
824 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
826 /* Update potential sum for this i atom from the interaction with this j atom. */
827 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
828 velecsum = _mm_add_pd(velecsum,velec);
832 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
834 /* Calculate temporary vectorial force */
835 tx = _mm_mul_pd(fscal,dx11);
836 ty = _mm_mul_pd(fscal,dy11);
837 tz = _mm_mul_pd(fscal,dz11);
839 /* Update vectorial force */
840 fix1 = _mm_add_pd(fix1,tx);
841 fiy1 = _mm_add_pd(fiy1,ty);
842 fiz1 = _mm_add_pd(fiz1,tz);
844 fjx1 = _mm_add_pd(fjx1,tx);
845 fjy1 = _mm_add_pd(fjy1,ty);
846 fjz1 = _mm_add_pd(fjz1,tz);
848 /**************************
849 * CALCULATE INTERACTIONS *
850 **************************/
852 /* REACTION-FIELD ELECTROSTATICS */
853 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
854 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
856 /* Update potential sum for this i atom from the interaction with this j atom. */
857 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
858 velecsum = _mm_add_pd(velecsum,velec);
862 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
864 /* Calculate temporary vectorial force */
865 tx = _mm_mul_pd(fscal,dx12);
866 ty = _mm_mul_pd(fscal,dy12);
867 tz = _mm_mul_pd(fscal,dz12);
869 /* Update vectorial force */
870 fix1 = _mm_add_pd(fix1,tx);
871 fiy1 = _mm_add_pd(fiy1,ty);
872 fiz1 = _mm_add_pd(fiz1,tz);
874 fjx2 = _mm_add_pd(fjx2,tx);
875 fjy2 = _mm_add_pd(fjy2,ty);
876 fjz2 = _mm_add_pd(fjz2,tz);
878 /**************************
879 * CALCULATE INTERACTIONS *
880 **************************/
882 /* REACTION-FIELD ELECTROSTATICS */
883 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
884 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
886 /* Update potential sum for this i atom from the interaction with this j atom. */
887 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
888 velecsum = _mm_add_pd(velecsum,velec);
892 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
894 /* Calculate temporary vectorial force */
895 tx = _mm_mul_pd(fscal,dx20);
896 ty = _mm_mul_pd(fscal,dy20);
897 tz = _mm_mul_pd(fscal,dz20);
899 /* Update vectorial force */
900 fix2 = _mm_add_pd(fix2,tx);
901 fiy2 = _mm_add_pd(fiy2,ty);
902 fiz2 = _mm_add_pd(fiz2,tz);
904 fjx0 = _mm_add_pd(fjx0,tx);
905 fjy0 = _mm_add_pd(fjy0,ty);
906 fjz0 = _mm_add_pd(fjz0,tz);
908 /**************************
909 * CALCULATE INTERACTIONS *
910 **************************/
912 /* REACTION-FIELD ELECTROSTATICS */
913 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
914 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
916 /* Update potential sum for this i atom from the interaction with this j atom. */
917 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
918 velecsum = _mm_add_pd(velecsum,velec);
922 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
924 /* Calculate temporary vectorial force */
925 tx = _mm_mul_pd(fscal,dx21);
926 ty = _mm_mul_pd(fscal,dy21);
927 tz = _mm_mul_pd(fscal,dz21);
929 /* Update vectorial force */
930 fix2 = _mm_add_pd(fix2,tx);
931 fiy2 = _mm_add_pd(fiy2,ty);
932 fiz2 = _mm_add_pd(fiz2,tz);
934 fjx1 = _mm_add_pd(fjx1,tx);
935 fjy1 = _mm_add_pd(fjy1,ty);
936 fjz1 = _mm_add_pd(fjz1,tz);
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
942 /* REACTION-FIELD ELECTROSTATICS */
943 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
944 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
946 /* Update potential sum for this i atom from the interaction with this j atom. */
947 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
948 velecsum = _mm_add_pd(velecsum,velec);
952 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
954 /* Calculate temporary vectorial force */
955 tx = _mm_mul_pd(fscal,dx22);
956 ty = _mm_mul_pd(fscal,dy22);
957 tz = _mm_mul_pd(fscal,dz22);
959 /* Update vectorial force */
960 fix2 = _mm_add_pd(fix2,tx);
961 fiy2 = _mm_add_pd(fiy2,ty);
962 fiz2 = _mm_add_pd(fiz2,tz);
964 fjx2 = _mm_add_pd(fjx2,tx);
965 fjy2 = _mm_add_pd(fjy2,ty);
966 fjz2 = _mm_add_pd(fjz2,tz);
968 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
970 /* Inner loop uses 323 flops */
973 /* End of innermost loop */
975 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
976 f+i_coord_offset,fshift+i_shift_offset);
979 /* Update potential energies */
980 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
981 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
983 /* Increment number of inner iterations */
984 inneriter += j_index_end - j_index_start;
986 /* Outer loop uses 20 flops */
989 /* Increment number of outer iterations */
992 /* Update outer/inner flops */
994 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*323);
997 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sse4_1_double
998 * Electrostatics interaction: ReactionField
999 * VdW interaction: CubicSplineTable
1000 * Geometry: Water3-Water3
1001 * Calculate force/pot: Force
1004 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sse4_1_double
1005 (t_nblist * gmx_restrict nlist,
1006 rvec * gmx_restrict xx,
1007 rvec * gmx_restrict ff,
1008 t_forcerec * gmx_restrict fr,
1009 t_mdatoms * gmx_restrict mdatoms,
1010 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1011 t_nrnb * gmx_restrict nrnb)
1013 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1014 * just 0 for non-waters.
1015 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1016 * jnr indices corresponding to data put in the four positions in the SIMD register.
1018 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1019 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1021 int j_coord_offsetA,j_coord_offsetB;
1022 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1023 real rcutoff_scalar;
1024 real *shiftvec,*fshift,*x,*f;
1025 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1027 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1029 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1031 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1032 int vdwjidx0A,vdwjidx0B;
1033 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1034 int vdwjidx1A,vdwjidx1B;
1035 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1036 int vdwjidx2A,vdwjidx2B;
1037 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1038 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1039 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1040 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1041 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1042 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1043 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1044 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1045 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1046 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1047 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1050 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1053 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1054 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1056 __m128i ifour = _mm_set1_epi32(4);
1057 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1059 __m128d dummy_mask,cutoff_mask;
1060 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1061 __m128d one = _mm_set1_pd(1.0);
1062 __m128d two = _mm_set1_pd(2.0);
1068 jindex = nlist->jindex;
1070 shiftidx = nlist->shift;
1072 shiftvec = fr->shift_vec[0];
1073 fshift = fr->fshift[0];
1074 facel = _mm_set1_pd(fr->epsfac);
1075 charge = mdatoms->chargeA;
1076 krf = _mm_set1_pd(fr->ic->k_rf);
1077 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1078 crf = _mm_set1_pd(fr->ic->c_rf);
1079 nvdwtype = fr->ntype;
1080 vdwparam = fr->nbfp;
1081 vdwtype = mdatoms->typeA;
1083 vftab = kernel_data->table_vdw->data;
1084 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1086 /* Setup water-specific parameters */
1087 inr = nlist->iinr[0];
1088 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1089 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1090 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1091 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1093 jq0 = _mm_set1_pd(charge[inr+0]);
1094 jq1 = _mm_set1_pd(charge[inr+1]);
1095 jq2 = _mm_set1_pd(charge[inr+2]);
1096 vdwjidx0A = 2*vdwtype[inr+0];
1097 qq00 = _mm_mul_pd(iq0,jq0);
1098 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1099 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1100 qq01 = _mm_mul_pd(iq0,jq1);
1101 qq02 = _mm_mul_pd(iq0,jq2);
1102 qq10 = _mm_mul_pd(iq1,jq0);
1103 qq11 = _mm_mul_pd(iq1,jq1);
1104 qq12 = _mm_mul_pd(iq1,jq2);
1105 qq20 = _mm_mul_pd(iq2,jq0);
1106 qq21 = _mm_mul_pd(iq2,jq1);
1107 qq22 = _mm_mul_pd(iq2,jq2);
1109 /* Avoid stupid compiler warnings */
1111 j_coord_offsetA = 0;
1112 j_coord_offsetB = 0;
1117 /* Start outer loop over neighborlists */
1118 for(iidx=0; iidx<nri; iidx++)
1120 /* Load shift vector for this list */
1121 i_shift_offset = DIM*shiftidx[iidx];
1123 /* Load limits for loop over neighbors */
1124 j_index_start = jindex[iidx];
1125 j_index_end = jindex[iidx+1];
1127 /* Get outer coordinate index */
1129 i_coord_offset = DIM*inr;
1131 /* Load i particle coords and add shift vector */
1132 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1133 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1135 fix0 = _mm_setzero_pd();
1136 fiy0 = _mm_setzero_pd();
1137 fiz0 = _mm_setzero_pd();
1138 fix1 = _mm_setzero_pd();
1139 fiy1 = _mm_setzero_pd();
1140 fiz1 = _mm_setzero_pd();
1141 fix2 = _mm_setzero_pd();
1142 fiy2 = _mm_setzero_pd();
1143 fiz2 = _mm_setzero_pd();
1145 /* Start inner kernel loop */
1146 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1149 /* Get j neighbor index, and coordinate index */
1151 jnrB = jjnr[jidx+1];
1152 j_coord_offsetA = DIM*jnrA;
1153 j_coord_offsetB = DIM*jnrB;
1155 /* load j atom coordinates */
1156 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1157 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1159 /* Calculate displacement vector */
1160 dx00 = _mm_sub_pd(ix0,jx0);
1161 dy00 = _mm_sub_pd(iy0,jy0);
1162 dz00 = _mm_sub_pd(iz0,jz0);
1163 dx01 = _mm_sub_pd(ix0,jx1);
1164 dy01 = _mm_sub_pd(iy0,jy1);
1165 dz01 = _mm_sub_pd(iz0,jz1);
1166 dx02 = _mm_sub_pd(ix0,jx2);
1167 dy02 = _mm_sub_pd(iy0,jy2);
1168 dz02 = _mm_sub_pd(iz0,jz2);
1169 dx10 = _mm_sub_pd(ix1,jx0);
1170 dy10 = _mm_sub_pd(iy1,jy0);
1171 dz10 = _mm_sub_pd(iz1,jz0);
1172 dx11 = _mm_sub_pd(ix1,jx1);
1173 dy11 = _mm_sub_pd(iy1,jy1);
1174 dz11 = _mm_sub_pd(iz1,jz1);
1175 dx12 = _mm_sub_pd(ix1,jx2);
1176 dy12 = _mm_sub_pd(iy1,jy2);
1177 dz12 = _mm_sub_pd(iz1,jz2);
1178 dx20 = _mm_sub_pd(ix2,jx0);
1179 dy20 = _mm_sub_pd(iy2,jy0);
1180 dz20 = _mm_sub_pd(iz2,jz0);
1181 dx21 = _mm_sub_pd(ix2,jx1);
1182 dy21 = _mm_sub_pd(iy2,jy1);
1183 dz21 = _mm_sub_pd(iz2,jz1);
1184 dx22 = _mm_sub_pd(ix2,jx2);
1185 dy22 = _mm_sub_pd(iy2,jy2);
1186 dz22 = _mm_sub_pd(iz2,jz2);
1188 /* Calculate squared distance and things based on it */
1189 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1190 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1191 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1192 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1193 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1194 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1195 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1196 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1197 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1199 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1200 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1201 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1202 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1203 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1204 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1205 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1206 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1207 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1209 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1210 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1211 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1212 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1213 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1214 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1215 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1216 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1217 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1219 fjx0 = _mm_setzero_pd();
1220 fjy0 = _mm_setzero_pd();
1221 fjz0 = _mm_setzero_pd();
1222 fjx1 = _mm_setzero_pd();
1223 fjy1 = _mm_setzero_pd();
1224 fjz1 = _mm_setzero_pd();
1225 fjx2 = _mm_setzero_pd();
1226 fjy2 = _mm_setzero_pd();
1227 fjz2 = _mm_setzero_pd();
1229 /**************************
1230 * CALCULATE INTERACTIONS *
1231 **************************/
1233 r00 = _mm_mul_pd(rsq00,rinv00);
1235 /* Calculate table index by multiplying r with table scale and truncate to integer */
1236 rt = _mm_mul_pd(r00,vftabscale);
1237 vfitab = _mm_cvttpd_epi32(rt);
1238 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1239 vfitab = _mm_slli_epi32(vfitab,3);
1241 /* REACTION-FIELD ELECTROSTATICS */
1242 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1244 /* CUBIC SPLINE TABLE DISPERSION */
1245 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1246 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1247 GMX_MM_TRANSPOSE2_PD(Y,F);
1248 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1249 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1250 GMX_MM_TRANSPOSE2_PD(G,H);
1251 Heps = _mm_mul_pd(vfeps,H);
1252 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1253 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1254 fvdw6 = _mm_mul_pd(c6_00,FF);
1256 /* CUBIC SPLINE TABLE REPULSION */
1257 vfitab = _mm_add_epi32(vfitab,ifour);
1258 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1259 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1260 GMX_MM_TRANSPOSE2_PD(Y,F);
1261 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1262 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1263 GMX_MM_TRANSPOSE2_PD(G,H);
1264 Heps = _mm_mul_pd(vfeps,H);
1265 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1266 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1267 fvdw12 = _mm_mul_pd(c12_00,FF);
1268 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1270 fscal = _mm_add_pd(felec,fvdw);
1272 /* Calculate temporary vectorial force */
1273 tx = _mm_mul_pd(fscal,dx00);
1274 ty = _mm_mul_pd(fscal,dy00);
1275 tz = _mm_mul_pd(fscal,dz00);
1277 /* Update vectorial force */
1278 fix0 = _mm_add_pd(fix0,tx);
1279 fiy0 = _mm_add_pd(fiy0,ty);
1280 fiz0 = _mm_add_pd(fiz0,tz);
1282 fjx0 = _mm_add_pd(fjx0,tx);
1283 fjy0 = _mm_add_pd(fjy0,ty);
1284 fjz0 = _mm_add_pd(fjz0,tz);
1286 /**************************
1287 * CALCULATE INTERACTIONS *
1288 **************************/
1290 /* REACTION-FIELD ELECTROSTATICS */
1291 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1295 /* Calculate temporary vectorial force */
1296 tx = _mm_mul_pd(fscal,dx01);
1297 ty = _mm_mul_pd(fscal,dy01);
1298 tz = _mm_mul_pd(fscal,dz01);
1300 /* Update vectorial force */
1301 fix0 = _mm_add_pd(fix0,tx);
1302 fiy0 = _mm_add_pd(fiy0,ty);
1303 fiz0 = _mm_add_pd(fiz0,tz);
1305 fjx1 = _mm_add_pd(fjx1,tx);
1306 fjy1 = _mm_add_pd(fjy1,ty);
1307 fjz1 = _mm_add_pd(fjz1,tz);
1309 /**************************
1310 * CALCULATE INTERACTIONS *
1311 **************************/
1313 /* REACTION-FIELD ELECTROSTATICS */
1314 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1318 /* Calculate temporary vectorial force */
1319 tx = _mm_mul_pd(fscal,dx02);
1320 ty = _mm_mul_pd(fscal,dy02);
1321 tz = _mm_mul_pd(fscal,dz02);
1323 /* Update vectorial force */
1324 fix0 = _mm_add_pd(fix0,tx);
1325 fiy0 = _mm_add_pd(fiy0,ty);
1326 fiz0 = _mm_add_pd(fiz0,tz);
1328 fjx2 = _mm_add_pd(fjx2,tx);
1329 fjy2 = _mm_add_pd(fjy2,ty);
1330 fjz2 = _mm_add_pd(fjz2,tz);
1332 /**************************
1333 * CALCULATE INTERACTIONS *
1334 **************************/
1336 /* REACTION-FIELD ELECTROSTATICS */
1337 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1341 /* Calculate temporary vectorial force */
1342 tx = _mm_mul_pd(fscal,dx10);
1343 ty = _mm_mul_pd(fscal,dy10);
1344 tz = _mm_mul_pd(fscal,dz10);
1346 /* Update vectorial force */
1347 fix1 = _mm_add_pd(fix1,tx);
1348 fiy1 = _mm_add_pd(fiy1,ty);
1349 fiz1 = _mm_add_pd(fiz1,tz);
1351 fjx0 = _mm_add_pd(fjx0,tx);
1352 fjy0 = _mm_add_pd(fjy0,ty);
1353 fjz0 = _mm_add_pd(fjz0,tz);
1355 /**************************
1356 * CALCULATE INTERACTIONS *
1357 **************************/
1359 /* REACTION-FIELD ELECTROSTATICS */
1360 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1364 /* Calculate temporary vectorial force */
1365 tx = _mm_mul_pd(fscal,dx11);
1366 ty = _mm_mul_pd(fscal,dy11);
1367 tz = _mm_mul_pd(fscal,dz11);
1369 /* Update vectorial force */
1370 fix1 = _mm_add_pd(fix1,tx);
1371 fiy1 = _mm_add_pd(fiy1,ty);
1372 fiz1 = _mm_add_pd(fiz1,tz);
1374 fjx1 = _mm_add_pd(fjx1,tx);
1375 fjy1 = _mm_add_pd(fjy1,ty);
1376 fjz1 = _mm_add_pd(fjz1,tz);
1378 /**************************
1379 * CALCULATE INTERACTIONS *
1380 **************************/
1382 /* REACTION-FIELD ELECTROSTATICS */
1383 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
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 /* REACTION-FIELD ELECTROSTATICS */
1406 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1410 /* Calculate temporary vectorial force */
1411 tx = _mm_mul_pd(fscal,dx20);
1412 ty = _mm_mul_pd(fscal,dy20);
1413 tz = _mm_mul_pd(fscal,dz20);
1415 /* Update vectorial force */
1416 fix2 = _mm_add_pd(fix2,tx);
1417 fiy2 = _mm_add_pd(fiy2,ty);
1418 fiz2 = _mm_add_pd(fiz2,tz);
1420 fjx0 = _mm_add_pd(fjx0,tx);
1421 fjy0 = _mm_add_pd(fjy0,ty);
1422 fjz0 = _mm_add_pd(fjz0,tz);
1424 /**************************
1425 * CALCULATE INTERACTIONS *
1426 **************************/
1428 /* REACTION-FIELD ELECTROSTATICS */
1429 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1433 /* Calculate temporary vectorial force */
1434 tx = _mm_mul_pd(fscal,dx21);
1435 ty = _mm_mul_pd(fscal,dy21);
1436 tz = _mm_mul_pd(fscal,dz21);
1438 /* Update vectorial force */
1439 fix2 = _mm_add_pd(fix2,tx);
1440 fiy2 = _mm_add_pd(fiy2,ty);
1441 fiz2 = _mm_add_pd(fiz2,tz);
1443 fjx1 = _mm_add_pd(fjx1,tx);
1444 fjy1 = _mm_add_pd(fjy1,ty);
1445 fjz1 = _mm_add_pd(fjz1,tz);
1447 /**************************
1448 * CALCULATE INTERACTIONS *
1449 **************************/
1451 /* REACTION-FIELD ELECTROSTATICS */
1452 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1456 /* Calculate temporary vectorial force */
1457 tx = _mm_mul_pd(fscal,dx22);
1458 ty = _mm_mul_pd(fscal,dy22);
1459 tz = _mm_mul_pd(fscal,dz22);
1461 /* Update vectorial force */
1462 fix2 = _mm_add_pd(fix2,tx);
1463 fiy2 = _mm_add_pd(fiy2,ty);
1464 fiz2 = _mm_add_pd(fiz2,tz);
1466 fjx2 = _mm_add_pd(fjx2,tx);
1467 fjy2 = _mm_add_pd(fjy2,ty);
1468 fjz2 = _mm_add_pd(fjz2,tz);
1470 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1472 /* Inner loop uses 270 flops */
1475 if(jidx<j_index_end)
1479 j_coord_offsetA = DIM*jnrA;
1481 /* load j atom coordinates */
1482 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1483 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1485 /* Calculate displacement vector */
1486 dx00 = _mm_sub_pd(ix0,jx0);
1487 dy00 = _mm_sub_pd(iy0,jy0);
1488 dz00 = _mm_sub_pd(iz0,jz0);
1489 dx01 = _mm_sub_pd(ix0,jx1);
1490 dy01 = _mm_sub_pd(iy0,jy1);
1491 dz01 = _mm_sub_pd(iz0,jz1);
1492 dx02 = _mm_sub_pd(ix0,jx2);
1493 dy02 = _mm_sub_pd(iy0,jy2);
1494 dz02 = _mm_sub_pd(iz0,jz2);
1495 dx10 = _mm_sub_pd(ix1,jx0);
1496 dy10 = _mm_sub_pd(iy1,jy0);
1497 dz10 = _mm_sub_pd(iz1,jz0);
1498 dx11 = _mm_sub_pd(ix1,jx1);
1499 dy11 = _mm_sub_pd(iy1,jy1);
1500 dz11 = _mm_sub_pd(iz1,jz1);
1501 dx12 = _mm_sub_pd(ix1,jx2);
1502 dy12 = _mm_sub_pd(iy1,jy2);
1503 dz12 = _mm_sub_pd(iz1,jz2);
1504 dx20 = _mm_sub_pd(ix2,jx0);
1505 dy20 = _mm_sub_pd(iy2,jy0);
1506 dz20 = _mm_sub_pd(iz2,jz0);
1507 dx21 = _mm_sub_pd(ix2,jx1);
1508 dy21 = _mm_sub_pd(iy2,jy1);
1509 dz21 = _mm_sub_pd(iz2,jz1);
1510 dx22 = _mm_sub_pd(ix2,jx2);
1511 dy22 = _mm_sub_pd(iy2,jy2);
1512 dz22 = _mm_sub_pd(iz2,jz2);
1514 /* Calculate squared distance and things based on it */
1515 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1516 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1517 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1518 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1519 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1520 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1521 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1522 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1523 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1525 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1526 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1527 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1528 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1529 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1530 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1531 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1532 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1533 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1535 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1536 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1537 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1538 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1539 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1540 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1541 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1542 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1543 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1545 fjx0 = _mm_setzero_pd();
1546 fjy0 = _mm_setzero_pd();
1547 fjz0 = _mm_setzero_pd();
1548 fjx1 = _mm_setzero_pd();
1549 fjy1 = _mm_setzero_pd();
1550 fjz1 = _mm_setzero_pd();
1551 fjx2 = _mm_setzero_pd();
1552 fjy2 = _mm_setzero_pd();
1553 fjz2 = _mm_setzero_pd();
1555 /**************************
1556 * CALCULATE INTERACTIONS *
1557 **************************/
1559 r00 = _mm_mul_pd(rsq00,rinv00);
1561 /* Calculate table index by multiplying r with table scale and truncate to integer */
1562 rt = _mm_mul_pd(r00,vftabscale);
1563 vfitab = _mm_cvttpd_epi32(rt);
1564 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1565 vfitab = _mm_slli_epi32(vfitab,3);
1567 /* REACTION-FIELD ELECTROSTATICS */
1568 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1570 /* CUBIC SPLINE TABLE DISPERSION */
1571 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1572 F = _mm_setzero_pd();
1573 GMX_MM_TRANSPOSE2_PD(Y,F);
1574 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1575 H = _mm_setzero_pd();
1576 GMX_MM_TRANSPOSE2_PD(G,H);
1577 Heps = _mm_mul_pd(vfeps,H);
1578 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1579 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1580 fvdw6 = _mm_mul_pd(c6_00,FF);
1582 /* CUBIC SPLINE TABLE REPULSION */
1583 vfitab = _mm_add_epi32(vfitab,ifour);
1584 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1585 F = _mm_setzero_pd();
1586 GMX_MM_TRANSPOSE2_PD(Y,F);
1587 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1588 H = _mm_setzero_pd();
1589 GMX_MM_TRANSPOSE2_PD(G,H);
1590 Heps = _mm_mul_pd(vfeps,H);
1591 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1592 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1593 fvdw12 = _mm_mul_pd(c12_00,FF);
1594 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1596 fscal = _mm_add_pd(felec,fvdw);
1598 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1600 /* Calculate temporary vectorial force */
1601 tx = _mm_mul_pd(fscal,dx00);
1602 ty = _mm_mul_pd(fscal,dy00);
1603 tz = _mm_mul_pd(fscal,dz00);
1605 /* Update vectorial force */
1606 fix0 = _mm_add_pd(fix0,tx);
1607 fiy0 = _mm_add_pd(fiy0,ty);
1608 fiz0 = _mm_add_pd(fiz0,tz);
1610 fjx0 = _mm_add_pd(fjx0,tx);
1611 fjy0 = _mm_add_pd(fjy0,ty);
1612 fjz0 = _mm_add_pd(fjz0,tz);
1614 /**************************
1615 * CALCULATE INTERACTIONS *
1616 **************************/
1618 /* REACTION-FIELD ELECTROSTATICS */
1619 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1623 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1625 /* Calculate temporary vectorial force */
1626 tx = _mm_mul_pd(fscal,dx01);
1627 ty = _mm_mul_pd(fscal,dy01);
1628 tz = _mm_mul_pd(fscal,dz01);
1630 /* Update vectorial force */
1631 fix0 = _mm_add_pd(fix0,tx);
1632 fiy0 = _mm_add_pd(fiy0,ty);
1633 fiz0 = _mm_add_pd(fiz0,tz);
1635 fjx1 = _mm_add_pd(fjx1,tx);
1636 fjy1 = _mm_add_pd(fjy1,ty);
1637 fjz1 = _mm_add_pd(fjz1,tz);
1639 /**************************
1640 * CALCULATE INTERACTIONS *
1641 **************************/
1643 /* REACTION-FIELD ELECTROSTATICS */
1644 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1648 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1650 /* Calculate temporary vectorial force */
1651 tx = _mm_mul_pd(fscal,dx02);
1652 ty = _mm_mul_pd(fscal,dy02);
1653 tz = _mm_mul_pd(fscal,dz02);
1655 /* Update vectorial force */
1656 fix0 = _mm_add_pd(fix0,tx);
1657 fiy0 = _mm_add_pd(fiy0,ty);
1658 fiz0 = _mm_add_pd(fiz0,tz);
1660 fjx2 = _mm_add_pd(fjx2,tx);
1661 fjy2 = _mm_add_pd(fjy2,ty);
1662 fjz2 = _mm_add_pd(fjz2,tz);
1664 /**************************
1665 * CALCULATE INTERACTIONS *
1666 **************************/
1668 /* REACTION-FIELD ELECTROSTATICS */
1669 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1673 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1675 /* Calculate temporary vectorial force */
1676 tx = _mm_mul_pd(fscal,dx10);
1677 ty = _mm_mul_pd(fscal,dy10);
1678 tz = _mm_mul_pd(fscal,dz10);
1680 /* Update vectorial force */
1681 fix1 = _mm_add_pd(fix1,tx);
1682 fiy1 = _mm_add_pd(fiy1,ty);
1683 fiz1 = _mm_add_pd(fiz1,tz);
1685 fjx0 = _mm_add_pd(fjx0,tx);
1686 fjy0 = _mm_add_pd(fjy0,ty);
1687 fjz0 = _mm_add_pd(fjz0,tz);
1689 /**************************
1690 * CALCULATE INTERACTIONS *
1691 **************************/
1693 /* REACTION-FIELD ELECTROSTATICS */
1694 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1698 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1700 /* Calculate temporary vectorial force */
1701 tx = _mm_mul_pd(fscal,dx11);
1702 ty = _mm_mul_pd(fscal,dy11);
1703 tz = _mm_mul_pd(fscal,dz11);
1705 /* Update vectorial force */
1706 fix1 = _mm_add_pd(fix1,tx);
1707 fiy1 = _mm_add_pd(fiy1,ty);
1708 fiz1 = _mm_add_pd(fiz1,tz);
1710 fjx1 = _mm_add_pd(fjx1,tx);
1711 fjy1 = _mm_add_pd(fjy1,ty);
1712 fjz1 = _mm_add_pd(fjz1,tz);
1714 /**************************
1715 * CALCULATE INTERACTIONS *
1716 **************************/
1718 /* REACTION-FIELD ELECTROSTATICS */
1719 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1723 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1725 /* Calculate temporary vectorial force */
1726 tx = _mm_mul_pd(fscal,dx12);
1727 ty = _mm_mul_pd(fscal,dy12);
1728 tz = _mm_mul_pd(fscal,dz12);
1730 /* Update vectorial force */
1731 fix1 = _mm_add_pd(fix1,tx);
1732 fiy1 = _mm_add_pd(fiy1,ty);
1733 fiz1 = _mm_add_pd(fiz1,tz);
1735 fjx2 = _mm_add_pd(fjx2,tx);
1736 fjy2 = _mm_add_pd(fjy2,ty);
1737 fjz2 = _mm_add_pd(fjz2,tz);
1739 /**************************
1740 * CALCULATE INTERACTIONS *
1741 **************************/
1743 /* REACTION-FIELD ELECTROSTATICS */
1744 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1748 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1750 /* Calculate temporary vectorial force */
1751 tx = _mm_mul_pd(fscal,dx20);
1752 ty = _mm_mul_pd(fscal,dy20);
1753 tz = _mm_mul_pd(fscal,dz20);
1755 /* Update vectorial force */
1756 fix2 = _mm_add_pd(fix2,tx);
1757 fiy2 = _mm_add_pd(fiy2,ty);
1758 fiz2 = _mm_add_pd(fiz2,tz);
1760 fjx0 = _mm_add_pd(fjx0,tx);
1761 fjy0 = _mm_add_pd(fjy0,ty);
1762 fjz0 = _mm_add_pd(fjz0,tz);
1764 /**************************
1765 * CALCULATE INTERACTIONS *
1766 **************************/
1768 /* REACTION-FIELD ELECTROSTATICS */
1769 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1773 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1775 /* Calculate temporary vectorial force */
1776 tx = _mm_mul_pd(fscal,dx21);
1777 ty = _mm_mul_pd(fscal,dy21);
1778 tz = _mm_mul_pd(fscal,dz21);
1780 /* Update vectorial force */
1781 fix2 = _mm_add_pd(fix2,tx);
1782 fiy2 = _mm_add_pd(fiy2,ty);
1783 fiz2 = _mm_add_pd(fiz2,tz);
1785 fjx1 = _mm_add_pd(fjx1,tx);
1786 fjy1 = _mm_add_pd(fjy1,ty);
1787 fjz1 = _mm_add_pd(fjz1,tz);
1789 /**************************
1790 * CALCULATE INTERACTIONS *
1791 **************************/
1793 /* REACTION-FIELD ELECTROSTATICS */
1794 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1798 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1800 /* Calculate temporary vectorial force */
1801 tx = _mm_mul_pd(fscal,dx22);
1802 ty = _mm_mul_pd(fscal,dy22);
1803 tz = _mm_mul_pd(fscal,dz22);
1805 /* Update vectorial force */
1806 fix2 = _mm_add_pd(fix2,tx);
1807 fiy2 = _mm_add_pd(fiy2,ty);
1808 fiz2 = _mm_add_pd(fiz2,tz);
1810 fjx2 = _mm_add_pd(fjx2,tx);
1811 fjy2 = _mm_add_pd(fjy2,ty);
1812 fjz2 = _mm_add_pd(fjz2,tz);
1814 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1816 /* Inner loop uses 270 flops */
1819 /* End of innermost loop */
1821 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1822 f+i_coord_offset,fshift+i_shift_offset);
1824 /* Increment number of inner iterations */
1825 inneriter += j_index_end - j_index_start;
1827 /* Outer loop uses 18 flops */
1830 /* Increment number of outer iterations */
1833 /* Update outer/inner flops */
1835 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*270);