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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_sse2_double
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_sse2_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
100 __m128i ifour = _mm_set1_epi32(4);
101 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
124 vftab = kernel_data->table_elec->data;
125 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
130 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
131 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
132 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
134 /* Avoid stupid compiler warnings */
142 /* Start outer loop over neighborlists */
143 for(iidx=0; iidx<nri; iidx++)
145 /* Load shift vector for this list */
146 i_shift_offset = DIM*shiftidx[iidx];
148 /* Load limits for loop over neighbors */
149 j_index_start = jindex[iidx];
150 j_index_end = jindex[iidx+1];
152 /* Get outer coordinate index */
154 i_coord_offset = DIM*inr;
156 /* Load i particle coords and add shift vector */
157 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
158 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
160 fix0 = _mm_setzero_pd();
161 fiy0 = _mm_setzero_pd();
162 fiz0 = _mm_setzero_pd();
163 fix1 = _mm_setzero_pd();
164 fiy1 = _mm_setzero_pd();
165 fiz1 = _mm_setzero_pd();
166 fix2 = _mm_setzero_pd();
167 fiy2 = _mm_setzero_pd();
168 fiz2 = _mm_setzero_pd();
170 /* Reset potential sums */
171 velecsum = _mm_setzero_pd();
172 vvdwsum = _mm_setzero_pd();
174 /* Start inner kernel loop */
175 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
178 /* Get j neighbor index, and coordinate index */
181 j_coord_offsetA = DIM*jnrA;
182 j_coord_offsetB = DIM*jnrB;
184 /* load j atom coordinates */
185 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
188 /* Calculate displacement vector */
189 dx00 = _mm_sub_pd(ix0,jx0);
190 dy00 = _mm_sub_pd(iy0,jy0);
191 dz00 = _mm_sub_pd(iz0,jz0);
192 dx10 = _mm_sub_pd(ix1,jx0);
193 dy10 = _mm_sub_pd(iy1,jy0);
194 dz10 = _mm_sub_pd(iz1,jz0);
195 dx20 = _mm_sub_pd(ix2,jx0);
196 dy20 = _mm_sub_pd(iy2,jy0);
197 dz20 = _mm_sub_pd(iz2,jz0);
199 /* Calculate squared distance and things based on it */
200 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
201 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
202 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
204 rinv00 = gmx_mm_invsqrt_pd(rsq00);
205 rinv10 = gmx_mm_invsqrt_pd(rsq10);
206 rinv20 = gmx_mm_invsqrt_pd(rsq20);
208 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
210 /* Load parameters for j particles */
211 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
212 vdwjidx0A = 2*vdwtype[jnrA+0];
213 vdwjidx0B = 2*vdwtype[jnrB+0];
215 fjx0 = _mm_setzero_pd();
216 fjy0 = _mm_setzero_pd();
217 fjz0 = _mm_setzero_pd();
219 /**************************
220 * CALCULATE INTERACTIONS *
221 **************************/
223 r00 = _mm_mul_pd(rsq00,rinv00);
225 /* Compute parameters for interactions between i and j atoms */
226 qq00 = _mm_mul_pd(iq0,jq0);
227 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
228 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
230 /* Calculate table index by multiplying r with table scale and truncate to integer */
231 rt = _mm_mul_pd(r00,vftabscale);
232 vfitab = _mm_cvttpd_epi32(rt);
233 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
234 vfitab = _mm_slli_epi32(vfitab,2);
236 /* CUBIC SPLINE TABLE ELECTROSTATICS */
237 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
238 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
239 GMX_MM_TRANSPOSE2_PD(Y,F);
240 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
241 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
242 GMX_MM_TRANSPOSE2_PD(G,H);
243 Heps = _mm_mul_pd(vfeps,H);
244 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
245 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
246 velec = _mm_mul_pd(qq00,VV);
247 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
248 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
250 /* LENNARD-JONES DISPERSION/REPULSION */
252 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
253 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
254 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
255 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
256 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
258 /* Update potential sum for this i atom from the interaction with this j atom. */
259 velecsum = _mm_add_pd(velecsum,velec);
260 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
262 fscal = _mm_add_pd(felec,fvdw);
264 /* Calculate temporary vectorial force */
265 tx = _mm_mul_pd(fscal,dx00);
266 ty = _mm_mul_pd(fscal,dy00);
267 tz = _mm_mul_pd(fscal,dz00);
269 /* Update vectorial force */
270 fix0 = _mm_add_pd(fix0,tx);
271 fiy0 = _mm_add_pd(fiy0,ty);
272 fiz0 = _mm_add_pd(fiz0,tz);
274 fjx0 = _mm_add_pd(fjx0,tx);
275 fjy0 = _mm_add_pd(fjy0,ty);
276 fjz0 = _mm_add_pd(fjz0,tz);
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 r10 = _mm_mul_pd(rsq10,rinv10);
284 /* Compute parameters for interactions between i and j atoms */
285 qq10 = _mm_mul_pd(iq1,jq0);
287 /* Calculate table index by multiplying r with table scale and truncate to integer */
288 rt = _mm_mul_pd(r10,vftabscale);
289 vfitab = _mm_cvttpd_epi32(rt);
290 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
291 vfitab = _mm_slli_epi32(vfitab,2);
293 /* CUBIC SPLINE TABLE ELECTROSTATICS */
294 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
295 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
296 GMX_MM_TRANSPOSE2_PD(Y,F);
297 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
298 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
299 GMX_MM_TRANSPOSE2_PD(G,H);
300 Heps = _mm_mul_pd(vfeps,H);
301 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
302 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
303 velec = _mm_mul_pd(qq10,VV);
304 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
305 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
307 /* Update potential sum for this i atom from the interaction with this j atom. */
308 velecsum = _mm_add_pd(velecsum,velec);
312 /* Calculate temporary vectorial force */
313 tx = _mm_mul_pd(fscal,dx10);
314 ty = _mm_mul_pd(fscal,dy10);
315 tz = _mm_mul_pd(fscal,dz10);
317 /* Update vectorial force */
318 fix1 = _mm_add_pd(fix1,tx);
319 fiy1 = _mm_add_pd(fiy1,ty);
320 fiz1 = _mm_add_pd(fiz1,tz);
322 fjx0 = _mm_add_pd(fjx0,tx);
323 fjy0 = _mm_add_pd(fjy0,ty);
324 fjz0 = _mm_add_pd(fjz0,tz);
326 /**************************
327 * CALCULATE INTERACTIONS *
328 **************************/
330 r20 = _mm_mul_pd(rsq20,rinv20);
332 /* Compute parameters for interactions between i and j atoms */
333 qq20 = _mm_mul_pd(iq2,jq0);
335 /* Calculate table index by multiplying r with table scale and truncate to integer */
336 rt = _mm_mul_pd(r20,vftabscale);
337 vfitab = _mm_cvttpd_epi32(rt);
338 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
339 vfitab = _mm_slli_epi32(vfitab,2);
341 /* CUBIC SPLINE TABLE ELECTROSTATICS */
342 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
343 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
344 GMX_MM_TRANSPOSE2_PD(Y,F);
345 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
346 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
347 GMX_MM_TRANSPOSE2_PD(G,H);
348 Heps = _mm_mul_pd(vfeps,H);
349 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
350 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
351 velec = _mm_mul_pd(qq20,VV);
352 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
353 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 velecsum = _mm_add_pd(velecsum,velec);
360 /* Calculate temporary vectorial force */
361 tx = _mm_mul_pd(fscal,dx20);
362 ty = _mm_mul_pd(fscal,dy20);
363 tz = _mm_mul_pd(fscal,dz20);
365 /* Update vectorial force */
366 fix2 = _mm_add_pd(fix2,tx);
367 fiy2 = _mm_add_pd(fiy2,ty);
368 fiz2 = _mm_add_pd(fiz2,tz);
370 fjx0 = _mm_add_pd(fjx0,tx);
371 fjy0 = _mm_add_pd(fjy0,ty);
372 fjz0 = _mm_add_pd(fjz0,tz);
374 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
376 /* Inner loop uses 145 flops */
383 j_coord_offsetA = DIM*jnrA;
385 /* load j atom coordinates */
386 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
389 /* Calculate displacement vector */
390 dx00 = _mm_sub_pd(ix0,jx0);
391 dy00 = _mm_sub_pd(iy0,jy0);
392 dz00 = _mm_sub_pd(iz0,jz0);
393 dx10 = _mm_sub_pd(ix1,jx0);
394 dy10 = _mm_sub_pd(iy1,jy0);
395 dz10 = _mm_sub_pd(iz1,jz0);
396 dx20 = _mm_sub_pd(ix2,jx0);
397 dy20 = _mm_sub_pd(iy2,jy0);
398 dz20 = _mm_sub_pd(iz2,jz0);
400 /* Calculate squared distance and things based on it */
401 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
402 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
403 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
405 rinv00 = gmx_mm_invsqrt_pd(rsq00);
406 rinv10 = gmx_mm_invsqrt_pd(rsq10);
407 rinv20 = gmx_mm_invsqrt_pd(rsq20);
409 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
411 /* Load parameters for j particles */
412 jq0 = _mm_load_sd(charge+jnrA+0);
413 vdwjidx0A = 2*vdwtype[jnrA+0];
415 fjx0 = _mm_setzero_pd();
416 fjy0 = _mm_setzero_pd();
417 fjz0 = _mm_setzero_pd();
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 r00 = _mm_mul_pd(rsq00,rinv00);
425 /* Compute parameters for interactions between i and j atoms */
426 qq00 = _mm_mul_pd(iq0,jq0);
427 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
429 /* Calculate table index by multiplying r with table scale and truncate to integer */
430 rt = _mm_mul_pd(r00,vftabscale);
431 vfitab = _mm_cvttpd_epi32(rt);
432 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
433 vfitab = _mm_slli_epi32(vfitab,2);
435 /* CUBIC SPLINE TABLE ELECTROSTATICS */
436 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
437 F = _mm_setzero_pd();
438 GMX_MM_TRANSPOSE2_PD(Y,F);
439 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
440 H = _mm_setzero_pd();
441 GMX_MM_TRANSPOSE2_PD(G,H);
442 Heps = _mm_mul_pd(vfeps,H);
443 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
444 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
445 velec = _mm_mul_pd(qq00,VV);
446 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
447 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
449 /* LENNARD-JONES DISPERSION/REPULSION */
451 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
452 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
453 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
454 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
455 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
457 /* Update potential sum for this i atom from the interaction with this j atom. */
458 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
459 velecsum = _mm_add_pd(velecsum,velec);
460 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
461 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
463 fscal = _mm_add_pd(felec,fvdw);
465 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
467 /* Calculate temporary vectorial force */
468 tx = _mm_mul_pd(fscal,dx00);
469 ty = _mm_mul_pd(fscal,dy00);
470 tz = _mm_mul_pd(fscal,dz00);
472 /* Update vectorial force */
473 fix0 = _mm_add_pd(fix0,tx);
474 fiy0 = _mm_add_pd(fiy0,ty);
475 fiz0 = _mm_add_pd(fiz0,tz);
477 fjx0 = _mm_add_pd(fjx0,tx);
478 fjy0 = _mm_add_pd(fjy0,ty);
479 fjz0 = _mm_add_pd(fjz0,tz);
481 /**************************
482 * CALCULATE INTERACTIONS *
483 **************************/
485 r10 = _mm_mul_pd(rsq10,rinv10);
487 /* Compute parameters for interactions between i and j atoms */
488 qq10 = _mm_mul_pd(iq1,jq0);
490 /* Calculate table index by multiplying r with table scale and truncate to integer */
491 rt = _mm_mul_pd(r10,vftabscale);
492 vfitab = _mm_cvttpd_epi32(rt);
493 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
494 vfitab = _mm_slli_epi32(vfitab,2);
496 /* CUBIC SPLINE TABLE ELECTROSTATICS */
497 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
498 F = _mm_setzero_pd();
499 GMX_MM_TRANSPOSE2_PD(Y,F);
500 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
501 H = _mm_setzero_pd();
502 GMX_MM_TRANSPOSE2_PD(G,H);
503 Heps = _mm_mul_pd(vfeps,H);
504 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
505 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
506 velec = _mm_mul_pd(qq10,VV);
507 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
508 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
512 velecsum = _mm_add_pd(velecsum,velec);
516 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
518 /* Calculate temporary vectorial force */
519 tx = _mm_mul_pd(fscal,dx10);
520 ty = _mm_mul_pd(fscal,dy10);
521 tz = _mm_mul_pd(fscal,dz10);
523 /* Update vectorial force */
524 fix1 = _mm_add_pd(fix1,tx);
525 fiy1 = _mm_add_pd(fiy1,ty);
526 fiz1 = _mm_add_pd(fiz1,tz);
528 fjx0 = _mm_add_pd(fjx0,tx);
529 fjy0 = _mm_add_pd(fjy0,ty);
530 fjz0 = _mm_add_pd(fjz0,tz);
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 r20 = _mm_mul_pd(rsq20,rinv20);
538 /* Compute parameters for interactions between i and j atoms */
539 qq20 = _mm_mul_pd(iq2,jq0);
541 /* Calculate table index by multiplying r with table scale and truncate to integer */
542 rt = _mm_mul_pd(r20,vftabscale);
543 vfitab = _mm_cvttpd_epi32(rt);
544 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
545 vfitab = _mm_slli_epi32(vfitab,2);
547 /* CUBIC SPLINE TABLE ELECTROSTATICS */
548 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
549 F = _mm_setzero_pd();
550 GMX_MM_TRANSPOSE2_PD(Y,F);
551 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
552 H = _mm_setzero_pd();
553 GMX_MM_TRANSPOSE2_PD(G,H);
554 Heps = _mm_mul_pd(vfeps,H);
555 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
556 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
557 velec = _mm_mul_pd(qq20,VV);
558 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
559 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
561 /* Update potential sum for this i atom from the interaction with this j atom. */
562 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
563 velecsum = _mm_add_pd(velecsum,velec);
567 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
569 /* Calculate temporary vectorial force */
570 tx = _mm_mul_pd(fscal,dx20);
571 ty = _mm_mul_pd(fscal,dy20);
572 tz = _mm_mul_pd(fscal,dz20);
574 /* Update vectorial force */
575 fix2 = _mm_add_pd(fix2,tx);
576 fiy2 = _mm_add_pd(fiy2,ty);
577 fiz2 = _mm_add_pd(fiz2,tz);
579 fjx0 = _mm_add_pd(fjx0,tx);
580 fjy0 = _mm_add_pd(fjy0,ty);
581 fjz0 = _mm_add_pd(fjz0,tz);
583 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
585 /* Inner loop uses 145 flops */
588 /* End of innermost loop */
590 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
591 f+i_coord_offset,fshift+i_shift_offset);
594 /* Update potential energies */
595 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
596 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
598 /* Increment number of inner iterations */
599 inneriter += j_index_end - j_index_start;
601 /* Outer loop uses 20 flops */
604 /* Increment number of outer iterations */
607 /* Update outer/inner flops */
609 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145);
612 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_sse2_double
613 * Electrostatics interaction: CubicSplineTable
614 * VdW interaction: LennardJones
615 * Geometry: Water3-Particle
616 * Calculate force/pot: Force
619 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_sse2_double
620 (t_nblist * gmx_restrict nlist,
621 rvec * gmx_restrict xx,
622 rvec * gmx_restrict ff,
623 t_forcerec * gmx_restrict fr,
624 t_mdatoms * gmx_restrict mdatoms,
625 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
626 t_nrnb * gmx_restrict nrnb)
628 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
629 * just 0 for non-waters.
630 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
631 * jnr indices corresponding to data put in the four positions in the SIMD register.
633 int i_shift_offset,i_coord_offset,outeriter,inneriter;
634 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
636 int j_coord_offsetA,j_coord_offsetB;
637 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
639 real *shiftvec,*fshift,*x,*f;
640 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
642 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
644 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
646 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
647 int vdwjidx0A,vdwjidx0B;
648 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
649 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
650 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
651 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
652 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
655 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
658 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
659 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
661 __m128i ifour = _mm_set1_epi32(4);
662 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
664 __m128d dummy_mask,cutoff_mask;
665 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
666 __m128d one = _mm_set1_pd(1.0);
667 __m128d two = _mm_set1_pd(2.0);
673 jindex = nlist->jindex;
675 shiftidx = nlist->shift;
677 shiftvec = fr->shift_vec[0];
678 fshift = fr->fshift[0];
679 facel = _mm_set1_pd(fr->epsfac);
680 charge = mdatoms->chargeA;
681 nvdwtype = fr->ntype;
683 vdwtype = mdatoms->typeA;
685 vftab = kernel_data->table_elec->data;
686 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
688 /* Setup water-specific parameters */
689 inr = nlist->iinr[0];
690 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
691 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
692 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
693 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
695 /* Avoid stupid compiler warnings */
703 /* Start outer loop over neighborlists */
704 for(iidx=0; iidx<nri; iidx++)
706 /* Load shift vector for this list */
707 i_shift_offset = DIM*shiftidx[iidx];
709 /* Load limits for loop over neighbors */
710 j_index_start = jindex[iidx];
711 j_index_end = jindex[iidx+1];
713 /* Get outer coordinate index */
715 i_coord_offset = DIM*inr;
717 /* Load i particle coords and add shift vector */
718 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
719 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
721 fix0 = _mm_setzero_pd();
722 fiy0 = _mm_setzero_pd();
723 fiz0 = _mm_setzero_pd();
724 fix1 = _mm_setzero_pd();
725 fiy1 = _mm_setzero_pd();
726 fiz1 = _mm_setzero_pd();
727 fix2 = _mm_setzero_pd();
728 fiy2 = _mm_setzero_pd();
729 fiz2 = _mm_setzero_pd();
731 /* Start inner kernel loop */
732 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
735 /* Get j neighbor index, and coordinate index */
738 j_coord_offsetA = DIM*jnrA;
739 j_coord_offsetB = DIM*jnrB;
741 /* load j atom coordinates */
742 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
745 /* Calculate displacement vector */
746 dx00 = _mm_sub_pd(ix0,jx0);
747 dy00 = _mm_sub_pd(iy0,jy0);
748 dz00 = _mm_sub_pd(iz0,jz0);
749 dx10 = _mm_sub_pd(ix1,jx0);
750 dy10 = _mm_sub_pd(iy1,jy0);
751 dz10 = _mm_sub_pd(iz1,jz0);
752 dx20 = _mm_sub_pd(ix2,jx0);
753 dy20 = _mm_sub_pd(iy2,jy0);
754 dz20 = _mm_sub_pd(iz2,jz0);
756 /* Calculate squared distance and things based on it */
757 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
758 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
759 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
761 rinv00 = gmx_mm_invsqrt_pd(rsq00);
762 rinv10 = gmx_mm_invsqrt_pd(rsq10);
763 rinv20 = gmx_mm_invsqrt_pd(rsq20);
765 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
767 /* Load parameters for j particles */
768 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
769 vdwjidx0A = 2*vdwtype[jnrA+0];
770 vdwjidx0B = 2*vdwtype[jnrB+0];
772 fjx0 = _mm_setzero_pd();
773 fjy0 = _mm_setzero_pd();
774 fjz0 = _mm_setzero_pd();
776 /**************************
777 * CALCULATE INTERACTIONS *
778 **************************/
780 r00 = _mm_mul_pd(rsq00,rinv00);
782 /* Compute parameters for interactions between i and j atoms */
783 qq00 = _mm_mul_pd(iq0,jq0);
784 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
785 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
787 /* Calculate table index by multiplying r with table scale and truncate to integer */
788 rt = _mm_mul_pd(r00,vftabscale);
789 vfitab = _mm_cvttpd_epi32(rt);
790 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
791 vfitab = _mm_slli_epi32(vfitab,2);
793 /* CUBIC SPLINE TABLE ELECTROSTATICS */
794 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
795 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
796 GMX_MM_TRANSPOSE2_PD(Y,F);
797 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
798 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
799 GMX_MM_TRANSPOSE2_PD(G,H);
800 Heps = _mm_mul_pd(vfeps,H);
801 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
802 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
803 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
805 /* LENNARD-JONES DISPERSION/REPULSION */
807 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
808 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
810 fscal = _mm_add_pd(felec,fvdw);
812 /* Calculate temporary vectorial force */
813 tx = _mm_mul_pd(fscal,dx00);
814 ty = _mm_mul_pd(fscal,dy00);
815 tz = _mm_mul_pd(fscal,dz00);
817 /* Update vectorial force */
818 fix0 = _mm_add_pd(fix0,tx);
819 fiy0 = _mm_add_pd(fiy0,ty);
820 fiz0 = _mm_add_pd(fiz0,tz);
822 fjx0 = _mm_add_pd(fjx0,tx);
823 fjy0 = _mm_add_pd(fjy0,ty);
824 fjz0 = _mm_add_pd(fjz0,tz);
826 /**************************
827 * CALCULATE INTERACTIONS *
828 **************************/
830 r10 = _mm_mul_pd(rsq10,rinv10);
832 /* Compute parameters for interactions between i and j atoms */
833 qq10 = _mm_mul_pd(iq1,jq0);
835 /* Calculate table index by multiplying r with table scale and truncate to integer */
836 rt = _mm_mul_pd(r10,vftabscale);
837 vfitab = _mm_cvttpd_epi32(rt);
838 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
839 vfitab = _mm_slli_epi32(vfitab,2);
841 /* CUBIC SPLINE TABLE ELECTROSTATICS */
842 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
843 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
844 GMX_MM_TRANSPOSE2_PD(Y,F);
845 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
846 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
847 GMX_MM_TRANSPOSE2_PD(G,H);
848 Heps = _mm_mul_pd(vfeps,H);
849 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
850 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
851 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
855 /* Calculate temporary vectorial force */
856 tx = _mm_mul_pd(fscal,dx10);
857 ty = _mm_mul_pd(fscal,dy10);
858 tz = _mm_mul_pd(fscal,dz10);
860 /* Update vectorial force */
861 fix1 = _mm_add_pd(fix1,tx);
862 fiy1 = _mm_add_pd(fiy1,ty);
863 fiz1 = _mm_add_pd(fiz1,tz);
865 fjx0 = _mm_add_pd(fjx0,tx);
866 fjy0 = _mm_add_pd(fjy0,ty);
867 fjz0 = _mm_add_pd(fjz0,tz);
869 /**************************
870 * CALCULATE INTERACTIONS *
871 **************************/
873 r20 = _mm_mul_pd(rsq20,rinv20);
875 /* Compute parameters for interactions between i and j atoms */
876 qq20 = _mm_mul_pd(iq2,jq0);
878 /* Calculate table index by multiplying r with table scale and truncate to integer */
879 rt = _mm_mul_pd(r20,vftabscale);
880 vfitab = _mm_cvttpd_epi32(rt);
881 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
882 vfitab = _mm_slli_epi32(vfitab,2);
884 /* CUBIC SPLINE TABLE ELECTROSTATICS */
885 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
886 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
887 GMX_MM_TRANSPOSE2_PD(Y,F);
888 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
889 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
890 GMX_MM_TRANSPOSE2_PD(G,H);
891 Heps = _mm_mul_pd(vfeps,H);
892 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
893 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
894 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
898 /* Calculate temporary vectorial force */
899 tx = _mm_mul_pd(fscal,dx20);
900 ty = _mm_mul_pd(fscal,dy20);
901 tz = _mm_mul_pd(fscal,dz20);
903 /* Update vectorial force */
904 fix2 = _mm_add_pd(fix2,tx);
905 fiy2 = _mm_add_pd(fiy2,ty);
906 fiz2 = _mm_add_pd(fiz2,tz);
908 fjx0 = _mm_add_pd(fjx0,tx);
909 fjy0 = _mm_add_pd(fjy0,ty);
910 fjz0 = _mm_add_pd(fjz0,tz);
912 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
914 /* Inner loop uses 128 flops */
921 j_coord_offsetA = DIM*jnrA;
923 /* load j atom coordinates */
924 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
927 /* Calculate displacement vector */
928 dx00 = _mm_sub_pd(ix0,jx0);
929 dy00 = _mm_sub_pd(iy0,jy0);
930 dz00 = _mm_sub_pd(iz0,jz0);
931 dx10 = _mm_sub_pd(ix1,jx0);
932 dy10 = _mm_sub_pd(iy1,jy0);
933 dz10 = _mm_sub_pd(iz1,jz0);
934 dx20 = _mm_sub_pd(ix2,jx0);
935 dy20 = _mm_sub_pd(iy2,jy0);
936 dz20 = _mm_sub_pd(iz2,jz0);
938 /* Calculate squared distance and things based on it */
939 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
940 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
941 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
943 rinv00 = gmx_mm_invsqrt_pd(rsq00);
944 rinv10 = gmx_mm_invsqrt_pd(rsq10);
945 rinv20 = gmx_mm_invsqrt_pd(rsq20);
947 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
949 /* Load parameters for j particles */
950 jq0 = _mm_load_sd(charge+jnrA+0);
951 vdwjidx0A = 2*vdwtype[jnrA+0];
953 fjx0 = _mm_setzero_pd();
954 fjy0 = _mm_setzero_pd();
955 fjz0 = _mm_setzero_pd();
957 /**************************
958 * CALCULATE INTERACTIONS *
959 **************************/
961 r00 = _mm_mul_pd(rsq00,rinv00);
963 /* Compute parameters for interactions between i and j atoms */
964 qq00 = _mm_mul_pd(iq0,jq0);
965 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
967 /* Calculate table index by multiplying r with table scale and truncate to integer */
968 rt = _mm_mul_pd(r00,vftabscale);
969 vfitab = _mm_cvttpd_epi32(rt);
970 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
971 vfitab = _mm_slli_epi32(vfitab,2);
973 /* CUBIC SPLINE TABLE ELECTROSTATICS */
974 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
975 F = _mm_setzero_pd();
976 GMX_MM_TRANSPOSE2_PD(Y,F);
977 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
978 H = _mm_setzero_pd();
979 GMX_MM_TRANSPOSE2_PD(G,H);
980 Heps = _mm_mul_pd(vfeps,H);
981 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
982 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
983 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
985 /* LENNARD-JONES DISPERSION/REPULSION */
987 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
988 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
990 fscal = _mm_add_pd(felec,fvdw);
992 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
994 /* Calculate temporary vectorial force */
995 tx = _mm_mul_pd(fscal,dx00);
996 ty = _mm_mul_pd(fscal,dy00);
997 tz = _mm_mul_pd(fscal,dz00);
999 /* Update vectorial force */
1000 fix0 = _mm_add_pd(fix0,tx);
1001 fiy0 = _mm_add_pd(fiy0,ty);
1002 fiz0 = _mm_add_pd(fiz0,tz);
1004 fjx0 = _mm_add_pd(fjx0,tx);
1005 fjy0 = _mm_add_pd(fjy0,ty);
1006 fjz0 = _mm_add_pd(fjz0,tz);
1008 /**************************
1009 * CALCULATE INTERACTIONS *
1010 **************************/
1012 r10 = _mm_mul_pd(rsq10,rinv10);
1014 /* Compute parameters for interactions between i and j atoms */
1015 qq10 = _mm_mul_pd(iq1,jq0);
1017 /* Calculate table index by multiplying r with table scale and truncate to integer */
1018 rt = _mm_mul_pd(r10,vftabscale);
1019 vfitab = _mm_cvttpd_epi32(rt);
1020 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1021 vfitab = _mm_slli_epi32(vfitab,2);
1023 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1024 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1025 F = _mm_setzero_pd();
1026 GMX_MM_TRANSPOSE2_PD(Y,F);
1027 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1028 H = _mm_setzero_pd();
1029 GMX_MM_TRANSPOSE2_PD(G,H);
1030 Heps = _mm_mul_pd(vfeps,H);
1031 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1032 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1033 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1037 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1039 /* Calculate temporary vectorial force */
1040 tx = _mm_mul_pd(fscal,dx10);
1041 ty = _mm_mul_pd(fscal,dy10);
1042 tz = _mm_mul_pd(fscal,dz10);
1044 /* Update vectorial force */
1045 fix1 = _mm_add_pd(fix1,tx);
1046 fiy1 = _mm_add_pd(fiy1,ty);
1047 fiz1 = _mm_add_pd(fiz1,tz);
1049 fjx0 = _mm_add_pd(fjx0,tx);
1050 fjy0 = _mm_add_pd(fjy0,ty);
1051 fjz0 = _mm_add_pd(fjz0,tz);
1053 /**************************
1054 * CALCULATE INTERACTIONS *
1055 **************************/
1057 r20 = _mm_mul_pd(rsq20,rinv20);
1059 /* Compute parameters for interactions between i and j atoms */
1060 qq20 = _mm_mul_pd(iq2,jq0);
1062 /* Calculate table index by multiplying r with table scale and truncate to integer */
1063 rt = _mm_mul_pd(r20,vftabscale);
1064 vfitab = _mm_cvttpd_epi32(rt);
1065 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1066 vfitab = _mm_slli_epi32(vfitab,2);
1068 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1069 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1070 F = _mm_setzero_pd();
1071 GMX_MM_TRANSPOSE2_PD(Y,F);
1072 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1073 H = _mm_setzero_pd();
1074 GMX_MM_TRANSPOSE2_PD(G,H);
1075 Heps = _mm_mul_pd(vfeps,H);
1076 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1077 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1078 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1082 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1084 /* Calculate temporary vectorial force */
1085 tx = _mm_mul_pd(fscal,dx20);
1086 ty = _mm_mul_pd(fscal,dy20);
1087 tz = _mm_mul_pd(fscal,dz20);
1089 /* Update vectorial force */
1090 fix2 = _mm_add_pd(fix2,tx);
1091 fiy2 = _mm_add_pd(fiy2,ty);
1092 fiz2 = _mm_add_pd(fiz2,tz);
1094 fjx0 = _mm_add_pd(fjx0,tx);
1095 fjy0 = _mm_add_pd(fjy0,ty);
1096 fjz0 = _mm_add_pd(fjz0,tz);
1098 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1100 /* Inner loop uses 128 flops */
1103 /* End of innermost loop */
1105 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1106 f+i_coord_offset,fshift+i_shift_offset);
1108 /* Increment number of inner iterations */
1109 inneriter += j_index_end - j_index_start;
1111 /* Outer loop uses 18 flops */
1114 /* Increment number of outer iterations */
1117 /* Update outer/inner flops */
1119 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*128);