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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 "types/simple.h"
44 #include "gromacs/math/vec.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_ElecRF_VdwCSTab_GeomW4W4_VF_avx_128_fma_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_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;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 int vdwjidx3A,vdwjidx3B;
95 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
96 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
100 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
103 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
104 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
105 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
106 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
113 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
115 __m128i ifour = _mm_set1_epi32(4);
116 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
118 __m128d dummy_mask,cutoff_mask;
119 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
120 __m128d one = _mm_set1_pd(1.0);
121 __m128d two = _mm_set1_pd(2.0);
127 jindex = nlist->jindex;
129 shiftidx = nlist->shift;
131 shiftvec = fr->shift_vec[0];
132 fshift = fr->fshift[0];
133 facel = _mm_set1_pd(fr->epsfac);
134 charge = mdatoms->chargeA;
135 krf = _mm_set1_pd(fr->ic->k_rf);
136 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
137 crf = _mm_set1_pd(fr->ic->c_rf);
138 nvdwtype = fr->ntype;
140 vdwtype = mdatoms->typeA;
142 vftab = kernel_data->table_vdw->data;
143 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
145 /* Setup water-specific parameters */
146 inr = nlist->iinr[0];
147 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
148 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
149 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
150 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
152 jq1 = _mm_set1_pd(charge[inr+1]);
153 jq2 = _mm_set1_pd(charge[inr+2]);
154 jq3 = _mm_set1_pd(charge[inr+3]);
155 vdwjidx0A = 2*vdwtype[inr+0];
156 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
157 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
158 qq11 = _mm_mul_pd(iq1,jq1);
159 qq12 = _mm_mul_pd(iq1,jq2);
160 qq13 = _mm_mul_pd(iq1,jq3);
161 qq21 = _mm_mul_pd(iq2,jq1);
162 qq22 = _mm_mul_pd(iq2,jq2);
163 qq23 = _mm_mul_pd(iq2,jq3);
164 qq31 = _mm_mul_pd(iq3,jq1);
165 qq32 = _mm_mul_pd(iq3,jq2);
166 qq33 = _mm_mul_pd(iq3,jq3);
168 /* Avoid stupid compiler warnings */
176 /* Start outer loop over neighborlists */
177 for(iidx=0; iidx<nri; iidx++)
179 /* Load shift vector for this list */
180 i_shift_offset = DIM*shiftidx[iidx];
182 /* Load limits for loop over neighbors */
183 j_index_start = jindex[iidx];
184 j_index_end = jindex[iidx+1];
186 /* Get outer coordinate index */
188 i_coord_offset = DIM*inr;
190 /* Load i particle coords and add shift vector */
191 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
192 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
194 fix0 = _mm_setzero_pd();
195 fiy0 = _mm_setzero_pd();
196 fiz0 = _mm_setzero_pd();
197 fix1 = _mm_setzero_pd();
198 fiy1 = _mm_setzero_pd();
199 fiz1 = _mm_setzero_pd();
200 fix2 = _mm_setzero_pd();
201 fiy2 = _mm_setzero_pd();
202 fiz2 = _mm_setzero_pd();
203 fix3 = _mm_setzero_pd();
204 fiy3 = _mm_setzero_pd();
205 fiz3 = _mm_setzero_pd();
207 /* Reset potential sums */
208 velecsum = _mm_setzero_pd();
209 vvdwsum = _mm_setzero_pd();
211 /* Start inner kernel loop */
212 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
215 /* Get j neighbor index, and coordinate index */
218 j_coord_offsetA = DIM*jnrA;
219 j_coord_offsetB = DIM*jnrB;
221 /* load j atom coordinates */
222 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
223 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
224 &jy2,&jz2,&jx3,&jy3,&jz3);
226 /* Calculate displacement vector */
227 dx00 = _mm_sub_pd(ix0,jx0);
228 dy00 = _mm_sub_pd(iy0,jy0);
229 dz00 = _mm_sub_pd(iz0,jz0);
230 dx11 = _mm_sub_pd(ix1,jx1);
231 dy11 = _mm_sub_pd(iy1,jy1);
232 dz11 = _mm_sub_pd(iz1,jz1);
233 dx12 = _mm_sub_pd(ix1,jx2);
234 dy12 = _mm_sub_pd(iy1,jy2);
235 dz12 = _mm_sub_pd(iz1,jz2);
236 dx13 = _mm_sub_pd(ix1,jx3);
237 dy13 = _mm_sub_pd(iy1,jy3);
238 dz13 = _mm_sub_pd(iz1,jz3);
239 dx21 = _mm_sub_pd(ix2,jx1);
240 dy21 = _mm_sub_pd(iy2,jy1);
241 dz21 = _mm_sub_pd(iz2,jz1);
242 dx22 = _mm_sub_pd(ix2,jx2);
243 dy22 = _mm_sub_pd(iy2,jy2);
244 dz22 = _mm_sub_pd(iz2,jz2);
245 dx23 = _mm_sub_pd(ix2,jx3);
246 dy23 = _mm_sub_pd(iy2,jy3);
247 dz23 = _mm_sub_pd(iz2,jz3);
248 dx31 = _mm_sub_pd(ix3,jx1);
249 dy31 = _mm_sub_pd(iy3,jy1);
250 dz31 = _mm_sub_pd(iz3,jz1);
251 dx32 = _mm_sub_pd(ix3,jx2);
252 dy32 = _mm_sub_pd(iy3,jy2);
253 dz32 = _mm_sub_pd(iz3,jz2);
254 dx33 = _mm_sub_pd(ix3,jx3);
255 dy33 = _mm_sub_pd(iy3,jy3);
256 dz33 = _mm_sub_pd(iz3,jz3);
258 /* Calculate squared distance and things based on it */
259 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
260 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
261 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
262 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
263 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
264 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
265 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
266 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
267 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
268 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
270 rinv00 = gmx_mm_invsqrt_pd(rsq00);
271 rinv11 = gmx_mm_invsqrt_pd(rsq11);
272 rinv12 = gmx_mm_invsqrt_pd(rsq12);
273 rinv13 = gmx_mm_invsqrt_pd(rsq13);
274 rinv21 = gmx_mm_invsqrt_pd(rsq21);
275 rinv22 = gmx_mm_invsqrt_pd(rsq22);
276 rinv23 = gmx_mm_invsqrt_pd(rsq23);
277 rinv31 = gmx_mm_invsqrt_pd(rsq31);
278 rinv32 = gmx_mm_invsqrt_pd(rsq32);
279 rinv33 = gmx_mm_invsqrt_pd(rsq33);
281 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
282 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
283 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
284 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
285 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
286 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
287 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
288 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
289 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
291 fjx0 = _mm_setzero_pd();
292 fjy0 = _mm_setzero_pd();
293 fjz0 = _mm_setzero_pd();
294 fjx1 = _mm_setzero_pd();
295 fjy1 = _mm_setzero_pd();
296 fjz1 = _mm_setzero_pd();
297 fjx2 = _mm_setzero_pd();
298 fjy2 = _mm_setzero_pd();
299 fjz2 = _mm_setzero_pd();
300 fjx3 = _mm_setzero_pd();
301 fjy3 = _mm_setzero_pd();
302 fjz3 = _mm_setzero_pd();
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 r00 = _mm_mul_pd(rsq00,rinv00);
310 /* Calculate table index by multiplying r with table scale and truncate to integer */
311 rt = _mm_mul_pd(r00,vftabscale);
312 vfitab = _mm_cvttpd_epi32(rt);
314 vfeps = _mm_frcz_pd(rt);
316 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
318 twovfeps = _mm_add_pd(vfeps,vfeps);
319 vfitab = _mm_slli_epi32(vfitab,3);
321 /* CUBIC SPLINE TABLE DISPERSION */
322 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
323 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
324 GMX_MM_TRANSPOSE2_PD(Y,F);
325 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
326 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
327 GMX_MM_TRANSPOSE2_PD(G,H);
328 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
329 VV = _mm_macc_pd(vfeps,Fp,Y);
330 vvdw6 = _mm_mul_pd(c6_00,VV);
331 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
332 fvdw6 = _mm_mul_pd(c6_00,FF);
334 /* CUBIC SPLINE TABLE REPULSION */
335 vfitab = _mm_add_epi32(vfitab,ifour);
336 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
337 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
338 GMX_MM_TRANSPOSE2_PD(Y,F);
339 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
340 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
341 GMX_MM_TRANSPOSE2_PD(G,H);
342 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
343 VV = _mm_macc_pd(vfeps,Fp,Y);
344 vvdw12 = _mm_mul_pd(c12_00,VV);
345 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
346 fvdw12 = _mm_mul_pd(c12_00,FF);
347 vvdw = _mm_add_pd(vvdw12,vvdw6);
348 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
350 /* Update potential sum for this i atom from the interaction with this j atom. */
351 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
355 /* Update vectorial force */
356 fix0 = _mm_macc_pd(dx00,fscal,fix0);
357 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
358 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
360 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
361 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
362 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
368 /* REACTION-FIELD ELECTROSTATICS */
369 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
370 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velecsum = _mm_add_pd(velecsum,velec);
377 /* Update vectorial force */
378 fix1 = _mm_macc_pd(dx11,fscal,fix1);
379 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
380 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
382 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
383 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
384 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 /* REACTION-FIELD ELECTROSTATICS */
391 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
392 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
394 /* Update potential sum for this i atom from the interaction with this j atom. */
395 velecsum = _mm_add_pd(velecsum,velec);
399 /* Update vectorial force */
400 fix1 = _mm_macc_pd(dx12,fscal,fix1);
401 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
402 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
404 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
405 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
406 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 /* REACTION-FIELD ELECTROSTATICS */
413 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
414 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
416 /* Update potential sum for this i atom from the interaction with this j atom. */
417 velecsum = _mm_add_pd(velecsum,velec);
421 /* Update vectorial force */
422 fix1 = _mm_macc_pd(dx13,fscal,fix1);
423 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
424 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
426 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
427 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
428 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
430 /**************************
431 * CALCULATE INTERACTIONS *
432 **************************/
434 /* REACTION-FIELD ELECTROSTATICS */
435 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
436 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
438 /* Update potential sum for this i atom from the interaction with this j atom. */
439 velecsum = _mm_add_pd(velecsum,velec);
443 /* Update vectorial force */
444 fix2 = _mm_macc_pd(dx21,fscal,fix2);
445 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
446 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
448 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
449 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
450 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 /* REACTION-FIELD ELECTROSTATICS */
457 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
458 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
460 /* Update potential sum for this i atom from the interaction with this j atom. */
461 velecsum = _mm_add_pd(velecsum,velec);
465 /* Update vectorial force */
466 fix2 = _mm_macc_pd(dx22,fscal,fix2);
467 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
468 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
470 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
471 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
472 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
474 /**************************
475 * CALCULATE INTERACTIONS *
476 **************************/
478 /* REACTION-FIELD ELECTROSTATICS */
479 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
480 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
482 /* Update potential sum for this i atom from the interaction with this j atom. */
483 velecsum = _mm_add_pd(velecsum,velec);
487 /* Update vectorial force */
488 fix2 = _mm_macc_pd(dx23,fscal,fix2);
489 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
490 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
492 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
493 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
494 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 /* REACTION-FIELD ELECTROSTATICS */
501 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
502 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
504 /* Update potential sum for this i atom from the interaction with this j atom. */
505 velecsum = _mm_add_pd(velecsum,velec);
509 /* Update vectorial force */
510 fix3 = _mm_macc_pd(dx31,fscal,fix3);
511 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
512 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
514 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
515 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
516 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
522 /* REACTION-FIELD ELECTROSTATICS */
523 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
524 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
526 /* Update potential sum for this i atom from the interaction with this j atom. */
527 velecsum = _mm_add_pd(velecsum,velec);
531 /* Update vectorial force */
532 fix3 = _mm_macc_pd(dx32,fscal,fix3);
533 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
534 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
536 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
537 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
538 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 /* REACTION-FIELD ELECTROSTATICS */
545 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
546 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
548 /* Update potential sum for this i atom from the interaction with this j atom. */
549 velecsum = _mm_add_pd(velecsum,velec);
553 /* Update vectorial force */
554 fix3 = _mm_macc_pd(dx33,fscal,fix3);
555 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
556 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
558 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
559 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
560 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
562 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
564 /* Inner loop uses 377 flops */
571 j_coord_offsetA = DIM*jnrA;
573 /* load j atom coordinates */
574 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
575 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
576 &jy2,&jz2,&jx3,&jy3,&jz3);
578 /* Calculate displacement vector */
579 dx00 = _mm_sub_pd(ix0,jx0);
580 dy00 = _mm_sub_pd(iy0,jy0);
581 dz00 = _mm_sub_pd(iz0,jz0);
582 dx11 = _mm_sub_pd(ix1,jx1);
583 dy11 = _mm_sub_pd(iy1,jy1);
584 dz11 = _mm_sub_pd(iz1,jz1);
585 dx12 = _mm_sub_pd(ix1,jx2);
586 dy12 = _mm_sub_pd(iy1,jy2);
587 dz12 = _mm_sub_pd(iz1,jz2);
588 dx13 = _mm_sub_pd(ix1,jx3);
589 dy13 = _mm_sub_pd(iy1,jy3);
590 dz13 = _mm_sub_pd(iz1,jz3);
591 dx21 = _mm_sub_pd(ix2,jx1);
592 dy21 = _mm_sub_pd(iy2,jy1);
593 dz21 = _mm_sub_pd(iz2,jz1);
594 dx22 = _mm_sub_pd(ix2,jx2);
595 dy22 = _mm_sub_pd(iy2,jy2);
596 dz22 = _mm_sub_pd(iz2,jz2);
597 dx23 = _mm_sub_pd(ix2,jx3);
598 dy23 = _mm_sub_pd(iy2,jy3);
599 dz23 = _mm_sub_pd(iz2,jz3);
600 dx31 = _mm_sub_pd(ix3,jx1);
601 dy31 = _mm_sub_pd(iy3,jy1);
602 dz31 = _mm_sub_pd(iz3,jz1);
603 dx32 = _mm_sub_pd(ix3,jx2);
604 dy32 = _mm_sub_pd(iy3,jy2);
605 dz32 = _mm_sub_pd(iz3,jz2);
606 dx33 = _mm_sub_pd(ix3,jx3);
607 dy33 = _mm_sub_pd(iy3,jy3);
608 dz33 = _mm_sub_pd(iz3,jz3);
610 /* Calculate squared distance and things based on it */
611 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
612 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
613 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
614 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
615 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
616 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
617 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
618 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
619 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
620 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
622 rinv00 = gmx_mm_invsqrt_pd(rsq00);
623 rinv11 = gmx_mm_invsqrt_pd(rsq11);
624 rinv12 = gmx_mm_invsqrt_pd(rsq12);
625 rinv13 = gmx_mm_invsqrt_pd(rsq13);
626 rinv21 = gmx_mm_invsqrt_pd(rsq21);
627 rinv22 = gmx_mm_invsqrt_pd(rsq22);
628 rinv23 = gmx_mm_invsqrt_pd(rsq23);
629 rinv31 = gmx_mm_invsqrt_pd(rsq31);
630 rinv32 = gmx_mm_invsqrt_pd(rsq32);
631 rinv33 = gmx_mm_invsqrt_pd(rsq33);
633 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
634 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
635 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
636 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
637 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
638 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
639 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
640 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
641 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
643 fjx0 = _mm_setzero_pd();
644 fjy0 = _mm_setzero_pd();
645 fjz0 = _mm_setzero_pd();
646 fjx1 = _mm_setzero_pd();
647 fjy1 = _mm_setzero_pd();
648 fjz1 = _mm_setzero_pd();
649 fjx2 = _mm_setzero_pd();
650 fjy2 = _mm_setzero_pd();
651 fjz2 = _mm_setzero_pd();
652 fjx3 = _mm_setzero_pd();
653 fjy3 = _mm_setzero_pd();
654 fjz3 = _mm_setzero_pd();
656 /**************************
657 * CALCULATE INTERACTIONS *
658 **************************/
660 r00 = _mm_mul_pd(rsq00,rinv00);
662 /* Calculate table index by multiplying r with table scale and truncate to integer */
663 rt = _mm_mul_pd(r00,vftabscale);
664 vfitab = _mm_cvttpd_epi32(rt);
666 vfeps = _mm_frcz_pd(rt);
668 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
670 twovfeps = _mm_add_pd(vfeps,vfeps);
671 vfitab = _mm_slli_epi32(vfitab,3);
673 /* CUBIC SPLINE TABLE DISPERSION */
674 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
675 F = _mm_setzero_pd();
676 GMX_MM_TRANSPOSE2_PD(Y,F);
677 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
678 H = _mm_setzero_pd();
679 GMX_MM_TRANSPOSE2_PD(G,H);
680 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
681 VV = _mm_macc_pd(vfeps,Fp,Y);
682 vvdw6 = _mm_mul_pd(c6_00,VV);
683 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
684 fvdw6 = _mm_mul_pd(c6_00,FF);
686 /* CUBIC SPLINE TABLE REPULSION */
687 vfitab = _mm_add_epi32(vfitab,ifour);
688 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
689 F = _mm_setzero_pd();
690 GMX_MM_TRANSPOSE2_PD(Y,F);
691 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
692 H = _mm_setzero_pd();
693 GMX_MM_TRANSPOSE2_PD(G,H);
694 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
695 VV = _mm_macc_pd(vfeps,Fp,Y);
696 vvdw12 = _mm_mul_pd(c12_00,VV);
697 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
698 fvdw12 = _mm_mul_pd(c12_00,FF);
699 vvdw = _mm_add_pd(vvdw12,vvdw6);
700 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
702 /* Update potential sum for this i atom from the interaction with this j atom. */
703 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
704 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
708 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
710 /* Update vectorial force */
711 fix0 = _mm_macc_pd(dx00,fscal,fix0);
712 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
713 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
715 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
716 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
717 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
719 /**************************
720 * CALCULATE INTERACTIONS *
721 **************************/
723 /* REACTION-FIELD ELECTROSTATICS */
724 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
725 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
727 /* Update potential sum for this i atom from the interaction with this j atom. */
728 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
729 velecsum = _mm_add_pd(velecsum,velec);
733 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
735 /* Update vectorial force */
736 fix1 = _mm_macc_pd(dx11,fscal,fix1);
737 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
738 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
740 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
741 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
742 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
744 /**************************
745 * CALCULATE INTERACTIONS *
746 **************************/
748 /* REACTION-FIELD ELECTROSTATICS */
749 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
750 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
752 /* Update potential sum for this i atom from the interaction with this j atom. */
753 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
754 velecsum = _mm_add_pd(velecsum,velec);
758 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
760 /* Update vectorial force */
761 fix1 = _mm_macc_pd(dx12,fscal,fix1);
762 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
763 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
765 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
766 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
767 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
769 /**************************
770 * CALCULATE INTERACTIONS *
771 **************************/
773 /* REACTION-FIELD ELECTROSTATICS */
774 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
775 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
777 /* Update potential sum for this i atom from the interaction with this j atom. */
778 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
779 velecsum = _mm_add_pd(velecsum,velec);
783 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
785 /* Update vectorial force */
786 fix1 = _mm_macc_pd(dx13,fscal,fix1);
787 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
788 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
790 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
791 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
792 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
794 /**************************
795 * CALCULATE INTERACTIONS *
796 **************************/
798 /* REACTION-FIELD ELECTROSTATICS */
799 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
800 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
802 /* Update potential sum for this i atom from the interaction with this j atom. */
803 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
804 velecsum = _mm_add_pd(velecsum,velec);
808 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
810 /* Update vectorial force */
811 fix2 = _mm_macc_pd(dx21,fscal,fix2);
812 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
813 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
815 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
816 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
817 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
819 /**************************
820 * CALCULATE INTERACTIONS *
821 **************************/
823 /* REACTION-FIELD ELECTROSTATICS */
824 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
825 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
827 /* Update potential sum for this i atom from the interaction with this j atom. */
828 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
829 velecsum = _mm_add_pd(velecsum,velec);
833 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
835 /* Update vectorial force */
836 fix2 = _mm_macc_pd(dx22,fscal,fix2);
837 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
838 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
840 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
841 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
842 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
844 /**************************
845 * CALCULATE INTERACTIONS *
846 **************************/
848 /* REACTION-FIELD ELECTROSTATICS */
849 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
850 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
852 /* Update potential sum for this i atom from the interaction with this j atom. */
853 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
854 velecsum = _mm_add_pd(velecsum,velec);
858 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
860 /* Update vectorial force */
861 fix2 = _mm_macc_pd(dx23,fscal,fix2);
862 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
863 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
865 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
866 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
867 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
869 /**************************
870 * CALCULATE INTERACTIONS *
871 **************************/
873 /* REACTION-FIELD ELECTROSTATICS */
874 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
875 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
877 /* Update potential sum for this i atom from the interaction with this j atom. */
878 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
879 velecsum = _mm_add_pd(velecsum,velec);
883 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
885 /* Update vectorial force */
886 fix3 = _mm_macc_pd(dx31,fscal,fix3);
887 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
888 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
890 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
891 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
892 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 /* REACTION-FIELD ELECTROSTATICS */
899 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
900 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
902 /* Update potential sum for this i atom from the interaction with this j atom. */
903 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
904 velecsum = _mm_add_pd(velecsum,velec);
908 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
910 /* Update vectorial force */
911 fix3 = _mm_macc_pd(dx32,fscal,fix3);
912 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
913 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
915 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
916 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
917 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
919 /**************************
920 * CALCULATE INTERACTIONS *
921 **************************/
923 /* REACTION-FIELD ELECTROSTATICS */
924 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
925 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
927 /* Update potential sum for this i atom from the interaction with this j atom. */
928 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
929 velecsum = _mm_add_pd(velecsum,velec);
933 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
935 /* Update vectorial force */
936 fix3 = _mm_macc_pd(dx33,fscal,fix3);
937 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
938 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
940 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
941 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
942 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
944 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
946 /* Inner loop uses 377 flops */
949 /* End of innermost loop */
951 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
952 f+i_coord_offset,fshift+i_shift_offset);
955 /* Update potential energies */
956 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
957 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
959 /* Increment number of inner iterations */
960 inneriter += j_index_end - j_index_start;
962 /* Outer loop uses 26 flops */
965 /* Increment number of outer iterations */
968 /* Update outer/inner flops */
970 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*377);
973 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_avx_128_fma_double
974 * Electrostatics interaction: ReactionField
975 * VdW interaction: CubicSplineTable
976 * Geometry: Water4-Water4
977 * Calculate force/pot: Force
980 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_avx_128_fma_double
981 (t_nblist * gmx_restrict nlist,
982 rvec * gmx_restrict xx,
983 rvec * gmx_restrict ff,
984 t_forcerec * gmx_restrict fr,
985 t_mdatoms * gmx_restrict mdatoms,
986 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
987 t_nrnb * gmx_restrict nrnb)
989 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
990 * just 0 for non-waters.
991 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
992 * jnr indices corresponding to data put in the four positions in the SIMD register.
994 int i_shift_offset,i_coord_offset,outeriter,inneriter;
995 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
997 int j_coord_offsetA,j_coord_offsetB;
998 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1000 real *shiftvec,*fshift,*x,*f;
1001 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1003 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1005 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1007 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1009 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1010 int vdwjidx0A,vdwjidx0B;
1011 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1012 int vdwjidx1A,vdwjidx1B;
1013 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1014 int vdwjidx2A,vdwjidx2B;
1015 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1016 int vdwjidx3A,vdwjidx3B;
1017 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1018 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1019 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1020 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1021 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1022 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1023 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1024 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1025 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1026 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1027 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1028 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1031 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1034 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1035 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1037 __m128i ifour = _mm_set1_epi32(4);
1038 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1040 __m128d dummy_mask,cutoff_mask;
1041 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1042 __m128d one = _mm_set1_pd(1.0);
1043 __m128d two = _mm_set1_pd(2.0);
1049 jindex = nlist->jindex;
1051 shiftidx = nlist->shift;
1053 shiftvec = fr->shift_vec[0];
1054 fshift = fr->fshift[0];
1055 facel = _mm_set1_pd(fr->epsfac);
1056 charge = mdatoms->chargeA;
1057 krf = _mm_set1_pd(fr->ic->k_rf);
1058 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1059 crf = _mm_set1_pd(fr->ic->c_rf);
1060 nvdwtype = fr->ntype;
1061 vdwparam = fr->nbfp;
1062 vdwtype = mdatoms->typeA;
1064 vftab = kernel_data->table_vdw->data;
1065 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1067 /* Setup water-specific parameters */
1068 inr = nlist->iinr[0];
1069 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1070 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1071 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1072 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1074 jq1 = _mm_set1_pd(charge[inr+1]);
1075 jq2 = _mm_set1_pd(charge[inr+2]);
1076 jq3 = _mm_set1_pd(charge[inr+3]);
1077 vdwjidx0A = 2*vdwtype[inr+0];
1078 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1079 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1080 qq11 = _mm_mul_pd(iq1,jq1);
1081 qq12 = _mm_mul_pd(iq1,jq2);
1082 qq13 = _mm_mul_pd(iq1,jq3);
1083 qq21 = _mm_mul_pd(iq2,jq1);
1084 qq22 = _mm_mul_pd(iq2,jq2);
1085 qq23 = _mm_mul_pd(iq2,jq3);
1086 qq31 = _mm_mul_pd(iq3,jq1);
1087 qq32 = _mm_mul_pd(iq3,jq2);
1088 qq33 = _mm_mul_pd(iq3,jq3);
1090 /* Avoid stupid compiler warnings */
1092 j_coord_offsetA = 0;
1093 j_coord_offsetB = 0;
1098 /* Start outer loop over neighborlists */
1099 for(iidx=0; iidx<nri; iidx++)
1101 /* Load shift vector for this list */
1102 i_shift_offset = DIM*shiftidx[iidx];
1104 /* Load limits for loop over neighbors */
1105 j_index_start = jindex[iidx];
1106 j_index_end = jindex[iidx+1];
1108 /* Get outer coordinate index */
1110 i_coord_offset = DIM*inr;
1112 /* Load i particle coords and add shift vector */
1113 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1114 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1116 fix0 = _mm_setzero_pd();
1117 fiy0 = _mm_setzero_pd();
1118 fiz0 = _mm_setzero_pd();
1119 fix1 = _mm_setzero_pd();
1120 fiy1 = _mm_setzero_pd();
1121 fiz1 = _mm_setzero_pd();
1122 fix2 = _mm_setzero_pd();
1123 fiy2 = _mm_setzero_pd();
1124 fiz2 = _mm_setzero_pd();
1125 fix3 = _mm_setzero_pd();
1126 fiy3 = _mm_setzero_pd();
1127 fiz3 = _mm_setzero_pd();
1129 /* Start inner kernel loop */
1130 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1133 /* Get j neighbor index, and coordinate index */
1135 jnrB = jjnr[jidx+1];
1136 j_coord_offsetA = DIM*jnrA;
1137 j_coord_offsetB = DIM*jnrB;
1139 /* load j atom coordinates */
1140 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1141 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1142 &jy2,&jz2,&jx3,&jy3,&jz3);
1144 /* Calculate displacement vector */
1145 dx00 = _mm_sub_pd(ix0,jx0);
1146 dy00 = _mm_sub_pd(iy0,jy0);
1147 dz00 = _mm_sub_pd(iz0,jz0);
1148 dx11 = _mm_sub_pd(ix1,jx1);
1149 dy11 = _mm_sub_pd(iy1,jy1);
1150 dz11 = _mm_sub_pd(iz1,jz1);
1151 dx12 = _mm_sub_pd(ix1,jx2);
1152 dy12 = _mm_sub_pd(iy1,jy2);
1153 dz12 = _mm_sub_pd(iz1,jz2);
1154 dx13 = _mm_sub_pd(ix1,jx3);
1155 dy13 = _mm_sub_pd(iy1,jy3);
1156 dz13 = _mm_sub_pd(iz1,jz3);
1157 dx21 = _mm_sub_pd(ix2,jx1);
1158 dy21 = _mm_sub_pd(iy2,jy1);
1159 dz21 = _mm_sub_pd(iz2,jz1);
1160 dx22 = _mm_sub_pd(ix2,jx2);
1161 dy22 = _mm_sub_pd(iy2,jy2);
1162 dz22 = _mm_sub_pd(iz2,jz2);
1163 dx23 = _mm_sub_pd(ix2,jx3);
1164 dy23 = _mm_sub_pd(iy2,jy3);
1165 dz23 = _mm_sub_pd(iz2,jz3);
1166 dx31 = _mm_sub_pd(ix3,jx1);
1167 dy31 = _mm_sub_pd(iy3,jy1);
1168 dz31 = _mm_sub_pd(iz3,jz1);
1169 dx32 = _mm_sub_pd(ix3,jx2);
1170 dy32 = _mm_sub_pd(iy3,jy2);
1171 dz32 = _mm_sub_pd(iz3,jz2);
1172 dx33 = _mm_sub_pd(ix3,jx3);
1173 dy33 = _mm_sub_pd(iy3,jy3);
1174 dz33 = _mm_sub_pd(iz3,jz3);
1176 /* Calculate squared distance and things based on it */
1177 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1178 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1179 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1180 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1181 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1182 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1183 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1184 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1185 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1186 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1188 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1189 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1190 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1191 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1192 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1193 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1194 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1195 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1196 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1197 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1199 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1200 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1201 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1202 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1203 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1204 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1205 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1206 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1207 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1209 fjx0 = _mm_setzero_pd();
1210 fjy0 = _mm_setzero_pd();
1211 fjz0 = _mm_setzero_pd();
1212 fjx1 = _mm_setzero_pd();
1213 fjy1 = _mm_setzero_pd();
1214 fjz1 = _mm_setzero_pd();
1215 fjx2 = _mm_setzero_pd();
1216 fjy2 = _mm_setzero_pd();
1217 fjz2 = _mm_setzero_pd();
1218 fjx3 = _mm_setzero_pd();
1219 fjy3 = _mm_setzero_pd();
1220 fjz3 = _mm_setzero_pd();
1222 /**************************
1223 * CALCULATE INTERACTIONS *
1224 **************************/
1226 r00 = _mm_mul_pd(rsq00,rinv00);
1228 /* Calculate table index by multiplying r with table scale and truncate to integer */
1229 rt = _mm_mul_pd(r00,vftabscale);
1230 vfitab = _mm_cvttpd_epi32(rt);
1232 vfeps = _mm_frcz_pd(rt);
1234 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1236 twovfeps = _mm_add_pd(vfeps,vfeps);
1237 vfitab = _mm_slli_epi32(vfitab,3);
1239 /* CUBIC SPLINE TABLE DISPERSION */
1240 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1241 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1242 GMX_MM_TRANSPOSE2_PD(Y,F);
1243 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1244 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1245 GMX_MM_TRANSPOSE2_PD(G,H);
1246 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1247 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1248 fvdw6 = _mm_mul_pd(c6_00,FF);
1250 /* CUBIC SPLINE TABLE REPULSION */
1251 vfitab = _mm_add_epi32(vfitab,ifour);
1252 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1253 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1254 GMX_MM_TRANSPOSE2_PD(Y,F);
1255 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1256 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1257 GMX_MM_TRANSPOSE2_PD(G,H);
1258 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1259 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1260 fvdw12 = _mm_mul_pd(c12_00,FF);
1261 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1265 /* Update vectorial force */
1266 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1267 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1268 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1270 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1271 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1272 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1274 /**************************
1275 * CALCULATE INTERACTIONS *
1276 **************************/
1278 /* REACTION-FIELD ELECTROSTATICS */
1279 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1283 /* Update vectorial force */
1284 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1285 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1286 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1288 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1289 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1290 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1292 /**************************
1293 * CALCULATE INTERACTIONS *
1294 **************************/
1296 /* REACTION-FIELD ELECTROSTATICS */
1297 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1301 /* Update vectorial force */
1302 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1303 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1304 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1306 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1307 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1308 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1310 /**************************
1311 * CALCULATE INTERACTIONS *
1312 **************************/
1314 /* REACTION-FIELD ELECTROSTATICS */
1315 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1319 /* Update vectorial force */
1320 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1321 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1322 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1324 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1325 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1326 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1328 /**************************
1329 * CALCULATE INTERACTIONS *
1330 **************************/
1332 /* REACTION-FIELD ELECTROSTATICS */
1333 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1337 /* Update vectorial force */
1338 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1339 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1340 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1342 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1343 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1344 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1346 /**************************
1347 * CALCULATE INTERACTIONS *
1348 **************************/
1350 /* REACTION-FIELD ELECTROSTATICS */
1351 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1355 /* Update vectorial force */
1356 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1357 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1358 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1360 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1361 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1362 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1364 /**************************
1365 * CALCULATE INTERACTIONS *
1366 **************************/
1368 /* REACTION-FIELD ELECTROSTATICS */
1369 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1373 /* Update vectorial force */
1374 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1375 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1376 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1378 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1379 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1380 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1382 /**************************
1383 * CALCULATE INTERACTIONS *
1384 **************************/
1386 /* REACTION-FIELD ELECTROSTATICS */
1387 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1391 /* Update vectorial force */
1392 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1393 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1394 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1396 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1397 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1398 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1400 /**************************
1401 * CALCULATE INTERACTIONS *
1402 **************************/
1404 /* REACTION-FIELD ELECTROSTATICS */
1405 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1409 /* Update vectorial force */
1410 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1411 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1412 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1414 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1415 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1416 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1418 /**************************
1419 * CALCULATE INTERACTIONS *
1420 **************************/
1422 /* REACTION-FIELD ELECTROSTATICS */
1423 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1427 /* Update vectorial force */
1428 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1429 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1430 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1432 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1433 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1434 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1436 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1438 /* Inner loop uses 324 flops */
1441 if(jidx<j_index_end)
1445 j_coord_offsetA = DIM*jnrA;
1447 /* load j atom coordinates */
1448 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1449 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1450 &jy2,&jz2,&jx3,&jy3,&jz3);
1452 /* Calculate displacement vector */
1453 dx00 = _mm_sub_pd(ix0,jx0);
1454 dy00 = _mm_sub_pd(iy0,jy0);
1455 dz00 = _mm_sub_pd(iz0,jz0);
1456 dx11 = _mm_sub_pd(ix1,jx1);
1457 dy11 = _mm_sub_pd(iy1,jy1);
1458 dz11 = _mm_sub_pd(iz1,jz1);
1459 dx12 = _mm_sub_pd(ix1,jx2);
1460 dy12 = _mm_sub_pd(iy1,jy2);
1461 dz12 = _mm_sub_pd(iz1,jz2);
1462 dx13 = _mm_sub_pd(ix1,jx3);
1463 dy13 = _mm_sub_pd(iy1,jy3);
1464 dz13 = _mm_sub_pd(iz1,jz3);
1465 dx21 = _mm_sub_pd(ix2,jx1);
1466 dy21 = _mm_sub_pd(iy2,jy1);
1467 dz21 = _mm_sub_pd(iz2,jz1);
1468 dx22 = _mm_sub_pd(ix2,jx2);
1469 dy22 = _mm_sub_pd(iy2,jy2);
1470 dz22 = _mm_sub_pd(iz2,jz2);
1471 dx23 = _mm_sub_pd(ix2,jx3);
1472 dy23 = _mm_sub_pd(iy2,jy3);
1473 dz23 = _mm_sub_pd(iz2,jz3);
1474 dx31 = _mm_sub_pd(ix3,jx1);
1475 dy31 = _mm_sub_pd(iy3,jy1);
1476 dz31 = _mm_sub_pd(iz3,jz1);
1477 dx32 = _mm_sub_pd(ix3,jx2);
1478 dy32 = _mm_sub_pd(iy3,jy2);
1479 dz32 = _mm_sub_pd(iz3,jz2);
1480 dx33 = _mm_sub_pd(ix3,jx3);
1481 dy33 = _mm_sub_pd(iy3,jy3);
1482 dz33 = _mm_sub_pd(iz3,jz3);
1484 /* Calculate squared distance and things based on it */
1485 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1486 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1487 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1488 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1489 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1490 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1491 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1492 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1493 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1494 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1496 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1497 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1498 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1499 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1500 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1501 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1502 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1503 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1504 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1505 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1507 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1508 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1509 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1510 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1511 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1512 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1513 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1514 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1515 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1517 fjx0 = _mm_setzero_pd();
1518 fjy0 = _mm_setzero_pd();
1519 fjz0 = _mm_setzero_pd();
1520 fjx1 = _mm_setzero_pd();
1521 fjy1 = _mm_setzero_pd();
1522 fjz1 = _mm_setzero_pd();
1523 fjx2 = _mm_setzero_pd();
1524 fjy2 = _mm_setzero_pd();
1525 fjz2 = _mm_setzero_pd();
1526 fjx3 = _mm_setzero_pd();
1527 fjy3 = _mm_setzero_pd();
1528 fjz3 = _mm_setzero_pd();
1530 /**************************
1531 * CALCULATE INTERACTIONS *
1532 **************************/
1534 r00 = _mm_mul_pd(rsq00,rinv00);
1536 /* Calculate table index by multiplying r with table scale and truncate to integer */
1537 rt = _mm_mul_pd(r00,vftabscale);
1538 vfitab = _mm_cvttpd_epi32(rt);
1540 vfeps = _mm_frcz_pd(rt);
1542 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1544 twovfeps = _mm_add_pd(vfeps,vfeps);
1545 vfitab = _mm_slli_epi32(vfitab,3);
1547 /* CUBIC SPLINE TABLE DISPERSION */
1548 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1549 F = _mm_setzero_pd();
1550 GMX_MM_TRANSPOSE2_PD(Y,F);
1551 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1552 H = _mm_setzero_pd();
1553 GMX_MM_TRANSPOSE2_PD(G,H);
1554 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1555 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1556 fvdw6 = _mm_mul_pd(c6_00,FF);
1558 /* CUBIC SPLINE TABLE REPULSION */
1559 vfitab = _mm_add_epi32(vfitab,ifour);
1560 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1561 F = _mm_setzero_pd();
1562 GMX_MM_TRANSPOSE2_PD(Y,F);
1563 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1564 H = _mm_setzero_pd();
1565 GMX_MM_TRANSPOSE2_PD(G,H);
1566 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1567 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1568 fvdw12 = _mm_mul_pd(c12_00,FF);
1569 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1573 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1575 /* Update vectorial force */
1576 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1577 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1578 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1580 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1581 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1582 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1584 /**************************
1585 * CALCULATE INTERACTIONS *
1586 **************************/
1588 /* REACTION-FIELD ELECTROSTATICS */
1589 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1593 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1595 /* Update vectorial force */
1596 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1597 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1598 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1600 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1601 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1602 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1604 /**************************
1605 * CALCULATE INTERACTIONS *
1606 **************************/
1608 /* REACTION-FIELD ELECTROSTATICS */
1609 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1613 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1615 /* Update vectorial force */
1616 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1617 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1618 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1620 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1621 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1622 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1624 /**************************
1625 * CALCULATE INTERACTIONS *
1626 **************************/
1628 /* REACTION-FIELD ELECTROSTATICS */
1629 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1633 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1635 /* Update vectorial force */
1636 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1637 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1638 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1640 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1641 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1642 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1644 /**************************
1645 * CALCULATE INTERACTIONS *
1646 **************************/
1648 /* REACTION-FIELD ELECTROSTATICS */
1649 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1653 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1655 /* Update vectorial force */
1656 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1657 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1658 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1660 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1661 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1662 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1664 /**************************
1665 * CALCULATE INTERACTIONS *
1666 **************************/
1668 /* REACTION-FIELD ELECTROSTATICS */
1669 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1673 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1675 /* Update vectorial force */
1676 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1677 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1678 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1680 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1681 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1682 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1684 /**************************
1685 * CALCULATE INTERACTIONS *
1686 **************************/
1688 /* REACTION-FIELD ELECTROSTATICS */
1689 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1693 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1695 /* Update vectorial force */
1696 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1697 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1698 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1700 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1701 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1702 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1704 /**************************
1705 * CALCULATE INTERACTIONS *
1706 **************************/
1708 /* REACTION-FIELD ELECTROSTATICS */
1709 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1713 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1715 /* Update vectorial force */
1716 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1717 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1718 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1720 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1721 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1722 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1724 /**************************
1725 * CALCULATE INTERACTIONS *
1726 **************************/
1728 /* REACTION-FIELD ELECTROSTATICS */
1729 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1733 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1735 /* Update vectorial force */
1736 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1737 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1738 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1740 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1741 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1742 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1744 /**************************
1745 * CALCULATE INTERACTIONS *
1746 **************************/
1748 /* REACTION-FIELD ELECTROSTATICS */
1749 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1753 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1755 /* Update vectorial force */
1756 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1757 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1758 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1760 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1761 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1762 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1764 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1766 /* Inner loop uses 324 flops */
1769 /* End of innermost loop */
1771 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1772 f+i_coord_offset,fshift+i_shift_offset);
1774 /* Increment number of inner iterations */
1775 inneriter += j_index_end - j_index_start;
1777 /* Outer loop uses 24 flops */
1780 /* Increment number of outer iterations */
1783 /* Update outer/inner flops */
1785 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*324);