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36 * Note: this file was generated by the GROMACS sse2_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_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sse2_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_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;
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;
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 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 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
145 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
146 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
147 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149 jq1 = _mm_set1_pd(charge[inr+1]);
150 jq2 = _mm_set1_pd(charge[inr+2]);
151 jq3 = _mm_set1_pd(charge[inr+3]);
152 vdwjidx0A = 2*vdwtype[inr+0];
153 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
154 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
155 qq11 = _mm_mul_pd(iq1,jq1);
156 qq12 = _mm_mul_pd(iq1,jq2);
157 qq13 = _mm_mul_pd(iq1,jq3);
158 qq21 = _mm_mul_pd(iq2,jq1);
159 qq22 = _mm_mul_pd(iq2,jq2);
160 qq23 = _mm_mul_pd(iq2,jq3);
161 qq31 = _mm_mul_pd(iq3,jq1);
162 qq32 = _mm_mul_pd(iq3,jq2);
163 qq33 = _mm_mul_pd(iq3,jq3);
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_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
189 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
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();
200 fix3 = _mm_setzero_pd();
201 fiy3 = _mm_setzero_pd();
202 fiz3 = _mm_setzero_pd();
204 /* Reset potential sums */
205 velecsum = _mm_setzero_pd();
206 vvdwsum = _mm_setzero_pd();
208 /* Start inner kernel loop */
209 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
212 /* Get j neighbor index, and coordinate index */
215 j_coord_offsetA = DIM*jnrA;
216 j_coord_offsetB = DIM*jnrB;
218 /* load j atom coordinates */
219 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
220 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
221 &jy2,&jz2,&jx3,&jy3,&jz3);
223 /* Calculate displacement vector */
224 dx00 = _mm_sub_pd(ix0,jx0);
225 dy00 = _mm_sub_pd(iy0,jy0);
226 dz00 = _mm_sub_pd(iz0,jz0);
227 dx11 = _mm_sub_pd(ix1,jx1);
228 dy11 = _mm_sub_pd(iy1,jy1);
229 dz11 = _mm_sub_pd(iz1,jz1);
230 dx12 = _mm_sub_pd(ix1,jx2);
231 dy12 = _mm_sub_pd(iy1,jy2);
232 dz12 = _mm_sub_pd(iz1,jz2);
233 dx13 = _mm_sub_pd(ix1,jx3);
234 dy13 = _mm_sub_pd(iy1,jy3);
235 dz13 = _mm_sub_pd(iz1,jz3);
236 dx21 = _mm_sub_pd(ix2,jx1);
237 dy21 = _mm_sub_pd(iy2,jy1);
238 dz21 = _mm_sub_pd(iz2,jz1);
239 dx22 = _mm_sub_pd(ix2,jx2);
240 dy22 = _mm_sub_pd(iy2,jy2);
241 dz22 = _mm_sub_pd(iz2,jz2);
242 dx23 = _mm_sub_pd(ix2,jx3);
243 dy23 = _mm_sub_pd(iy2,jy3);
244 dz23 = _mm_sub_pd(iz2,jz3);
245 dx31 = _mm_sub_pd(ix3,jx1);
246 dy31 = _mm_sub_pd(iy3,jy1);
247 dz31 = _mm_sub_pd(iz3,jz1);
248 dx32 = _mm_sub_pd(ix3,jx2);
249 dy32 = _mm_sub_pd(iy3,jy2);
250 dz32 = _mm_sub_pd(iz3,jz2);
251 dx33 = _mm_sub_pd(ix3,jx3);
252 dy33 = _mm_sub_pd(iy3,jy3);
253 dz33 = _mm_sub_pd(iz3,jz3);
255 /* Calculate squared distance and things based on it */
256 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
257 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
258 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
259 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
260 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
261 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
262 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
263 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
264 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
265 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
267 rinv00 = gmx_mm_invsqrt_pd(rsq00);
268 rinv11 = gmx_mm_invsqrt_pd(rsq11);
269 rinv12 = gmx_mm_invsqrt_pd(rsq12);
270 rinv13 = gmx_mm_invsqrt_pd(rsq13);
271 rinv21 = gmx_mm_invsqrt_pd(rsq21);
272 rinv22 = gmx_mm_invsqrt_pd(rsq22);
273 rinv23 = gmx_mm_invsqrt_pd(rsq23);
274 rinv31 = gmx_mm_invsqrt_pd(rsq31);
275 rinv32 = gmx_mm_invsqrt_pd(rsq32);
276 rinv33 = gmx_mm_invsqrt_pd(rsq33);
278 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
279 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
280 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
281 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
282 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
283 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
284 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
285 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
286 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
288 fjx0 = _mm_setzero_pd();
289 fjy0 = _mm_setzero_pd();
290 fjz0 = _mm_setzero_pd();
291 fjx1 = _mm_setzero_pd();
292 fjy1 = _mm_setzero_pd();
293 fjz1 = _mm_setzero_pd();
294 fjx2 = _mm_setzero_pd();
295 fjy2 = _mm_setzero_pd();
296 fjz2 = _mm_setzero_pd();
297 fjx3 = _mm_setzero_pd();
298 fjy3 = _mm_setzero_pd();
299 fjz3 = _mm_setzero_pd();
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 r00 = _mm_mul_pd(rsq00,rinv00);
307 /* Calculate table index by multiplying r with table scale and truncate to integer */
308 rt = _mm_mul_pd(r00,vftabscale);
309 vfitab = _mm_cvttpd_epi32(rt);
310 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
311 vfitab = _mm_slli_epi32(vfitab,3);
313 /* CUBIC SPLINE TABLE DISPERSION */
314 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
315 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
316 GMX_MM_TRANSPOSE2_PD(Y,F);
317 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
318 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
319 GMX_MM_TRANSPOSE2_PD(G,H);
320 Heps = _mm_mul_pd(vfeps,H);
321 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
322 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
323 vvdw6 = _mm_mul_pd(c6_00,VV);
324 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
325 fvdw6 = _mm_mul_pd(c6_00,FF);
327 /* CUBIC SPLINE TABLE REPULSION */
328 vfitab = _mm_add_epi32(vfitab,ifour);
329 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
330 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
331 GMX_MM_TRANSPOSE2_PD(Y,F);
332 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
333 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
334 GMX_MM_TRANSPOSE2_PD(G,H);
335 Heps = _mm_mul_pd(vfeps,H);
336 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
337 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
338 vvdw12 = _mm_mul_pd(c12_00,VV);
339 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
340 fvdw12 = _mm_mul_pd(c12_00,FF);
341 vvdw = _mm_add_pd(vvdw12,vvdw6);
342 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
349 /* Calculate temporary vectorial force */
350 tx = _mm_mul_pd(fscal,dx00);
351 ty = _mm_mul_pd(fscal,dy00);
352 tz = _mm_mul_pd(fscal,dz00);
354 /* Update vectorial force */
355 fix0 = _mm_add_pd(fix0,tx);
356 fiy0 = _mm_add_pd(fiy0,ty);
357 fiz0 = _mm_add_pd(fiz0,tz);
359 fjx0 = _mm_add_pd(fjx0,tx);
360 fjy0 = _mm_add_pd(fjy0,ty);
361 fjz0 = _mm_add_pd(fjz0,tz);
363 /**************************
364 * CALCULATE INTERACTIONS *
365 **************************/
367 /* COULOMB ELECTROSTATICS */
368 velec = _mm_mul_pd(qq11,rinv11);
369 felec = _mm_mul_pd(velec,rinvsq11);
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velecsum = _mm_add_pd(velecsum,velec);
376 /* Calculate temporary vectorial force */
377 tx = _mm_mul_pd(fscal,dx11);
378 ty = _mm_mul_pd(fscal,dy11);
379 tz = _mm_mul_pd(fscal,dz11);
381 /* Update vectorial force */
382 fix1 = _mm_add_pd(fix1,tx);
383 fiy1 = _mm_add_pd(fiy1,ty);
384 fiz1 = _mm_add_pd(fiz1,tz);
386 fjx1 = _mm_add_pd(fjx1,tx);
387 fjy1 = _mm_add_pd(fjy1,ty);
388 fjz1 = _mm_add_pd(fjz1,tz);
390 /**************************
391 * CALCULATE INTERACTIONS *
392 **************************/
394 /* COULOMB ELECTROSTATICS */
395 velec = _mm_mul_pd(qq12,rinv12);
396 felec = _mm_mul_pd(velec,rinvsq12);
398 /* Update potential sum for this i atom from the interaction with this j atom. */
399 velecsum = _mm_add_pd(velecsum,velec);
403 /* Calculate temporary vectorial force */
404 tx = _mm_mul_pd(fscal,dx12);
405 ty = _mm_mul_pd(fscal,dy12);
406 tz = _mm_mul_pd(fscal,dz12);
408 /* Update vectorial force */
409 fix1 = _mm_add_pd(fix1,tx);
410 fiy1 = _mm_add_pd(fiy1,ty);
411 fiz1 = _mm_add_pd(fiz1,tz);
413 fjx2 = _mm_add_pd(fjx2,tx);
414 fjy2 = _mm_add_pd(fjy2,ty);
415 fjz2 = _mm_add_pd(fjz2,tz);
417 /**************************
418 * CALCULATE INTERACTIONS *
419 **************************/
421 /* COULOMB ELECTROSTATICS */
422 velec = _mm_mul_pd(qq13,rinv13);
423 felec = _mm_mul_pd(velec,rinvsq13);
425 /* Update potential sum for this i atom from the interaction with this j atom. */
426 velecsum = _mm_add_pd(velecsum,velec);
430 /* Calculate temporary vectorial force */
431 tx = _mm_mul_pd(fscal,dx13);
432 ty = _mm_mul_pd(fscal,dy13);
433 tz = _mm_mul_pd(fscal,dz13);
435 /* Update vectorial force */
436 fix1 = _mm_add_pd(fix1,tx);
437 fiy1 = _mm_add_pd(fiy1,ty);
438 fiz1 = _mm_add_pd(fiz1,tz);
440 fjx3 = _mm_add_pd(fjx3,tx);
441 fjy3 = _mm_add_pd(fjy3,ty);
442 fjz3 = _mm_add_pd(fjz3,tz);
444 /**************************
445 * CALCULATE INTERACTIONS *
446 **************************/
448 /* COULOMB ELECTROSTATICS */
449 velec = _mm_mul_pd(qq21,rinv21);
450 felec = _mm_mul_pd(velec,rinvsq21);
452 /* Update potential sum for this i atom from the interaction with this j atom. */
453 velecsum = _mm_add_pd(velecsum,velec);
457 /* Calculate temporary vectorial force */
458 tx = _mm_mul_pd(fscal,dx21);
459 ty = _mm_mul_pd(fscal,dy21);
460 tz = _mm_mul_pd(fscal,dz21);
462 /* Update vectorial force */
463 fix2 = _mm_add_pd(fix2,tx);
464 fiy2 = _mm_add_pd(fiy2,ty);
465 fiz2 = _mm_add_pd(fiz2,tz);
467 fjx1 = _mm_add_pd(fjx1,tx);
468 fjy1 = _mm_add_pd(fjy1,ty);
469 fjz1 = _mm_add_pd(fjz1,tz);
471 /**************************
472 * CALCULATE INTERACTIONS *
473 **************************/
475 /* COULOMB ELECTROSTATICS */
476 velec = _mm_mul_pd(qq22,rinv22);
477 felec = _mm_mul_pd(velec,rinvsq22);
479 /* Update potential sum for this i atom from the interaction with this j atom. */
480 velecsum = _mm_add_pd(velecsum,velec);
484 /* Calculate temporary vectorial force */
485 tx = _mm_mul_pd(fscal,dx22);
486 ty = _mm_mul_pd(fscal,dy22);
487 tz = _mm_mul_pd(fscal,dz22);
489 /* Update vectorial force */
490 fix2 = _mm_add_pd(fix2,tx);
491 fiy2 = _mm_add_pd(fiy2,ty);
492 fiz2 = _mm_add_pd(fiz2,tz);
494 fjx2 = _mm_add_pd(fjx2,tx);
495 fjy2 = _mm_add_pd(fjy2,ty);
496 fjz2 = _mm_add_pd(fjz2,tz);
498 /**************************
499 * CALCULATE INTERACTIONS *
500 **************************/
502 /* COULOMB ELECTROSTATICS */
503 velec = _mm_mul_pd(qq23,rinv23);
504 felec = _mm_mul_pd(velec,rinvsq23);
506 /* Update potential sum for this i atom from the interaction with this j atom. */
507 velecsum = _mm_add_pd(velecsum,velec);
511 /* Calculate temporary vectorial force */
512 tx = _mm_mul_pd(fscal,dx23);
513 ty = _mm_mul_pd(fscal,dy23);
514 tz = _mm_mul_pd(fscal,dz23);
516 /* Update vectorial force */
517 fix2 = _mm_add_pd(fix2,tx);
518 fiy2 = _mm_add_pd(fiy2,ty);
519 fiz2 = _mm_add_pd(fiz2,tz);
521 fjx3 = _mm_add_pd(fjx3,tx);
522 fjy3 = _mm_add_pd(fjy3,ty);
523 fjz3 = _mm_add_pd(fjz3,tz);
525 /**************************
526 * CALCULATE INTERACTIONS *
527 **************************/
529 /* COULOMB ELECTROSTATICS */
530 velec = _mm_mul_pd(qq31,rinv31);
531 felec = _mm_mul_pd(velec,rinvsq31);
533 /* Update potential sum for this i atom from the interaction with this j atom. */
534 velecsum = _mm_add_pd(velecsum,velec);
538 /* Calculate temporary vectorial force */
539 tx = _mm_mul_pd(fscal,dx31);
540 ty = _mm_mul_pd(fscal,dy31);
541 tz = _mm_mul_pd(fscal,dz31);
543 /* Update vectorial force */
544 fix3 = _mm_add_pd(fix3,tx);
545 fiy3 = _mm_add_pd(fiy3,ty);
546 fiz3 = _mm_add_pd(fiz3,tz);
548 fjx1 = _mm_add_pd(fjx1,tx);
549 fjy1 = _mm_add_pd(fjy1,ty);
550 fjz1 = _mm_add_pd(fjz1,tz);
552 /**************************
553 * CALCULATE INTERACTIONS *
554 **************************/
556 /* COULOMB ELECTROSTATICS */
557 velec = _mm_mul_pd(qq32,rinv32);
558 felec = _mm_mul_pd(velec,rinvsq32);
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velecsum = _mm_add_pd(velecsum,velec);
565 /* Calculate temporary vectorial force */
566 tx = _mm_mul_pd(fscal,dx32);
567 ty = _mm_mul_pd(fscal,dy32);
568 tz = _mm_mul_pd(fscal,dz32);
570 /* Update vectorial force */
571 fix3 = _mm_add_pd(fix3,tx);
572 fiy3 = _mm_add_pd(fiy3,ty);
573 fiz3 = _mm_add_pd(fiz3,tz);
575 fjx2 = _mm_add_pd(fjx2,tx);
576 fjy2 = _mm_add_pd(fjy2,ty);
577 fjz2 = _mm_add_pd(fjz2,tz);
579 /**************************
580 * CALCULATE INTERACTIONS *
581 **************************/
583 /* COULOMB ELECTROSTATICS */
584 velec = _mm_mul_pd(qq33,rinv33);
585 felec = _mm_mul_pd(velec,rinvsq33);
587 /* Update potential sum for this i atom from the interaction with this j atom. */
588 velecsum = _mm_add_pd(velecsum,velec);
592 /* Calculate temporary vectorial force */
593 tx = _mm_mul_pd(fscal,dx33);
594 ty = _mm_mul_pd(fscal,dy33);
595 tz = _mm_mul_pd(fscal,dz33);
597 /* Update vectorial force */
598 fix3 = _mm_add_pd(fix3,tx);
599 fiy3 = _mm_add_pd(fiy3,ty);
600 fiz3 = _mm_add_pd(fiz3,tz);
602 fjx3 = _mm_add_pd(fjx3,tx);
603 fjy3 = _mm_add_pd(fjy3,ty);
604 fjz3 = _mm_add_pd(fjz3,tz);
606 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);
608 /* Inner loop uses 311 flops */
615 j_coord_offsetA = DIM*jnrA;
617 /* load j atom coordinates */
618 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
619 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
620 &jy2,&jz2,&jx3,&jy3,&jz3);
622 /* Calculate displacement vector */
623 dx00 = _mm_sub_pd(ix0,jx0);
624 dy00 = _mm_sub_pd(iy0,jy0);
625 dz00 = _mm_sub_pd(iz0,jz0);
626 dx11 = _mm_sub_pd(ix1,jx1);
627 dy11 = _mm_sub_pd(iy1,jy1);
628 dz11 = _mm_sub_pd(iz1,jz1);
629 dx12 = _mm_sub_pd(ix1,jx2);
630 dy12 = _mm_sub_pd(iy1,jy2);
631 dz12 = _mm_sub_pd(iz1,jz2);
632 dx13 = _mm_sub_pd(ix1,jx3);
633 dy13 = _mm_sub_pd(iy1,jy3);
634 dz13 = _mm_sub_pd(iz1,jz3);
635 dx21 = _mm_sub_pd(ix2,jx1);
636 dy21 = _mm_sub_pd(iy2,jy1);
637 dz21 = _mm_sub_pd(iz2,jz1);
638 dx22 = _mm_sub_pd(ix2,jx2);
639 dy22 = _mm_sub_pd(iy2,jy2);
640 dz22 = _mm_sub_pd(iz2,jz2);
641 dx23 = _mm_sub_pd(ix2,jx3);
642 dy23 = _mm_sub_pd(iy2,jy3);
643 dz23 = _mm_sub_pd(iz2,jz3);
644 dx31 = _mm_sub_pd(ix3,jx1);
645 dy31 = _mm_sub_pd(iy3,jy1);
646 dz31 = _mm_sub_pd(iz3,jz1);
647 dx32 = _mm_sub_pd(ix3,jx2);
648 dy32 = _mm_sub_pd(iy3,jy2);
649 dz32 = _mm_sub_pd(iz3,jz2);
650 dx33 = _mm_sub_pd(ix3,jx3);
651 dy33 = _mm_sub_pd(iy3,jy3);
652 dz33 = _mm_sub_pd(iz3,jz3);
654 /* Calculate squared distance and things based on it */
655 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
656 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
657 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
658 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
659 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
660 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
661 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
662 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
663 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
664 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
666 rinv00 = gmx_mm_invsqrt_pd(rsq00);
667 rinv11 = gmx_mm_invsqrt_pd(rsq11);
668 rinv12 = gmx_mm_invsqrt_pd(rsq12);
669 rinv13 = gmx_mm_invsqrt_pd(rsq13);
670 rinv21 = gmx_mm_invsqrt_pd(rsq21);
671 rinv22 = gmx_mm_invsqrt_pd(rsq22);
672 rinv23 = gmx_mm_invsqrt_pd(rsq23);
673 rinv31 = gmx_mm_invsqrt_pd(rsq31);
674 rinv32 = gmx_mm_invsqrt_pd(rsq32);
675 rinv33 = gmx_mm_invsqrt_pd(rsq33);
677 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
678 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
679 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
680 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
681 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
682 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
683 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
684 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
685 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
687 fjx0 = _mm_setzero_pd();
688 fjy0 = _mm_setzero_pd();
689 fjz0 = _mm_setzero_pd();
690 fjx1 = _mm_setzero_pd();
691 fjy1 = _mm_setzero_pd();
692 fjz1 = _mm_setzero_pd();
693 fjx2 = _mm_setzero_pd();
694 fjy2 = _mm_setzero_pd();
695 fjz2 = _mm_setzero_pd();
696 fjx3 = _mm_setzero_pd();
697 fjy3 = _mm_setzero_pd();
698 fjz3 = _mm_setzero_pd();
700 /**************************
701 * CALCULATE INTERACTIONS *
702 **************************/
704 r00 = _mm_mul_pd(rsq00,rinv00);
706 /* Calculate table index by multiplying r with table scale and truncate to integer */
707 rt = _mm_mul_pd(r00,vftabscale);
708 vfitab = _mm_cvttpd_epi32(rt);
709 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
710 vfitab = _mm_slli_epi32(vfitab,3);
712 /* CUBIC SPLINE TABLE DISPERSION */
713 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
714 F = _mm_setzero_pd();
715 GMX_MM_TRANSPOSE2_PD(Y,F);
716 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
717 H = _mm_setzero_pd();
718 GMX_MM_TRANSPOSE2_PD(G,H);
719 Heps = _mm_mul_pd(vfeps,H);
720 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
721 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
722 vvdw6 = _mm_mul_pd(c6_00,VV);
723 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
724 fvdw6 = _mm_mul_pd(c6_00,FF);
726 /* CUBIC SPLINE TABLE REPULSION */
727 vfitab = _mm_add_epi32(vfitab,ifour);
728 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
729 F = _mm_setzero_pd();
730 GMX_MM_TRANSPOSE2_PD(Y,F);
731 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
732 H = _mm_setzero_pd();
733 GMX_MM_TRANSPOSE2_PD(G,H);
734 Heps = _mm_mul_pd(vfeps,H);
735 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
736 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
737 vvdw12 = _mm_mul_pd(c12_00,VV);
738 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
739 fvdw12 = _mm_mul_pd(c12_00,FF);
740 vvdw = _mm_add_pd(vvdw12,vvdw6);
741 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
743 /* Update potential sum for this i atom from the interaction with this j atom. */
744 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
745 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
749 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
751 /* Calculate temporary vectorial force */
752 tx = _mm_mul_pd(fscal,dx00);
753 ty = _mm_mul_pd(fscal,dy00);
754 tz = _mm_mul_pd(fscal,dz00);
756 /* Update vectorial force */
757 fix0 = _mm_add_pd(fix0,tx);
758 fiy0 = _mm_add_pd(fiy0,ty);
759 fiz0 = _mm_add_pd(fiz0,tz);
761 fjx0 = _mm_add_pd(fjx0,tx);
762 fjy0 = _mm_add_pd(fjy0,ty);
763 fjz0 = _mm_add_pd(fjz0,tz);
765 /**************************
766 * CALCULATE INTERACTIONS *
767 **************************/
769 /* COULOMB ELECTROSTATICS */
770 velec = _mm_mul_pd(qq11,rinv11);
771 felec = _mm_mul_pd(velec,rinvsq11);
773 /* Update potential sum for this i atom from the interaction with this j atom. */
774 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
775 velecsum = _mm_add_pd(velecsum,velec);
779 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
781 /* Calculate temporary vectorial force */
782 tx = _mm_mul_pd(fscal,dx11);
783 ty = _mm_mul_pd(fscal,dy11);
784 tz = _mm_mul_pd(fscal,dz11);
786 /* Update vectorial force */
787 fix1 = _mm_add_pd(fix1,tx);
788 fiy1 = _mm_add_pd(fiy1,ty);
789 fiz1 = _mm_add_pd(fiz1,tz);
791 fjx1 = _mm_add_pd(fjx1,tx);
792 fjy1 = _mm_add_pd(fjy1,ty);
793 fjz1 = _mm_add_pd(fjz1,tz);
795 /**************************
796 * CALCULATE INTERACTIONS *
797 **************************/
799 /* COULOMB ELECTROSTATICS */
800 velec = _mm_mul_pd(qq12,rinv12);
801 felec = _mm_mul_pd(velec,rinvsq12);
803 /* Update potential sum for this i atom from the interaction with this j atom. */
804 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
805 velecsum = _mm_add_pd(velecsum,velec);
809 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
811 /* Calculate temporary vectorial force */
812 tx = _mm_mul_pd(fscal,dx12);
813 ty = _mm_mul_pd(fscal,dy12);
814 tz = _mm_mul_pd(fscal,dz12);
816 /* Update vectorial force */
817 fix1 = _mm_add_pd(fix1,tx);
818 fiy1 = _mm_add_pd(fiy1,ty);
819 fiz1 = _mm_add_pd(fiz1,tz);
821 fjx2 = _mm_add_pd(fjx2,tx);
822 fjy2 = _mm_add_pd(fjy2,ty);
823 fjz2 = _mm_add_pd(fjz2,tz);
825 /**************************
826 * CALCULATE INTERACTIONS *
827 **************************/
829 /* COULOMB ELECTROSTATICS */
830 velec = _mm_mul_pd(qq13,rinv13);
831 felec = _mm_mul_pd(velec,rinvsq13);
833 /* Update potential sum for this i atom from the interaction with this j atom. */
834 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
835 velecsum = _mm_add_pd(velecsum,velec);
839 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
841 /* Calculate temporary vectorial force */
842 tx = _mm_mul_pd(fscal,dx13);
843 ty = _mm_mul_pd(fscal,dy13);
844 tz = _mm_mul_pd(fscal,dz13);
846 /* Update vectorial force */
847 fix1 = _mm_add_pd(fix1,tx);
848 fiy1 = _mm_add_pd(fiy1,ty);
849 fiz1 = _mm_add_pd(fiz1,tz);
851 fjx3 = _mm_add_pd(fjx3,tx);
852 fjy3 = _mm_add_pd(fjy3,ty);
853 fjz3 = _mm_add_pd(fjz3,tz);
855 /**************************
856 * CALCULATE INTERACTIONS *
857 **************************/
859 /* COULOMB ELECTROSTATICS */
860 velec = _mm_mul_pd(qq21,rinv21);
861 felec = _mm_mul_pd(velec,rinvsq21);
863 /* Update potential sum for this i atom from the interaction with this j atom. */
864 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
865 velecsum = _mm_add_pd(velecsum,velec);
869 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
871 /* Calculate temporary vectorial force */
872 tx = _mm_mul_pd(fscal,dx21);
873 ty = _mm_mul_pd(fscal,dy21);
874 tz = _mm_mul_pd(fscal,dz21);
876 /* Update vectorial force */
877 fix2 = _mm_add_pd(fix2,tx);
878 fiy2 = _mm_add_pd(fiy2,ty);
879 fiz2 = _mm_add_pd(fiz2,tz);
881 fjx1 = _mm_add_pd(fjx1,tx);
882 fjy1 = _mm_add_pd(fjy1,ty);
883 fjz1 = _mm_add_pd(fjz1,tz);
885 /**************************
886 * CALCULATE INTERACTIONS *
887 **************************/
889 /* COULOMB ELECTROSTATICS */
890 velec = _mm_mul_pd(qq22,rinv22);
891 felec = _mm_mul_pd(velec,rinvsq22);
893 /* Update potential sum for this i atom from the interaction with this j atom. */
894 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
895 velecsum = _mm_add_pd(velecsum,velec);
899 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
901 /* Calculate temporary vectorial force */
902 tx = _mm_mul_pd(fscal,dx22);
903 ty = _mm_mul_pd(fscal,dy22);
904 tz = _mm_mul_pd(fscal,dz22);
906 /* Update vectorial force */
907 fix2 = _mm_add_pd(fix2,tx);
908 fiy2 = _mm_add_pd(fiy2,ty);
909 fiz2 = _mm_add_pd(fiz2,tz);
911 fjx2 = _mm_add_pd(fjx2,tx);
912 fjy2 = _mm_add_pd(fjy2,ty);
913 fjz2 = _mm_add_pd(fjz2,tz);
915 /**************************
916 * CALCULATE INTERACTIONS *
917 **************************/
919 /* COULOMB ELECTROSTATICS */
920 velec = _mm_mul_pd(qq23,rinv23);
921 felec = _mm_mul_pd(velec,rinvsq23);
923 /* Update potential sum for this i atom from the interaction with this j atom. */
924 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
925 velecsum = _mm_add_pd(velecsum,velec);
929 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
931 /* Calculate temporary vectorial force */
932 tx = _mm_mul_pd(fscal,dx23);
933 ty = _mm_mul_pd(fscal,dy23);
934 tz = _mm_mul_pd(fscal,dz23);
936 /* Update vectorial force */
937 fix2 = _mm_add_pd(fix2,tx);
938 fiy2 = _mm_add_pd(fiy2,ty);
939 fiz2 = _mm_add_pd(fiz2,tz);
941 fjx3 = _mm_add_pd(fjx3,tx);
942 fjy3 = _mm_add_pd(fjy3,ty);
943 fjz3 = _mm_add_pd(fjz3,tz);
945 /**************************
946 * CALCULATE INTERACTIONS *
947 **************************/
949 /* COULOMB ELECTROSTATICS */
950 velec = _mm_mul_pd(qq31,rinv31);
951 felec = _mm_mul_pd(velec,rinvsq31);
953 /* Update potential sum for this i atom from the interaction with this j atom. */
954 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
955 velecsum = _mm_add_pd(velecsum,velec);
959 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
961 /* Calculate temporary vectorial force */
962 tx = _mm_mul_pd(fscal,dx31);
963 ty = _mm_mul_pd(fscal,dy31);
964 tz = _mm_mul_pd(fscal,dz31);
966 /* Update vectorial force */
967 fix3 = _mm_add_pd(fix3,tx);
968 fiy3 = _mm_add_pd(fiy3,ty);
969 fiz3 = _mm_add_pd(fiz3,tz);
971 fjx1 = _mm_add_pd(fjx1,tx);
972 fjy1 = _mm_add_pd(fjy1,ty);
973 fjz1 = _mm_add_pd(fjz1,tz);
975 /**************************
976 * CALCULATE INTERACTIONS *
977 **************************/
979 /* COULOMB ELECTROSTATICS */
980 velec = _mm_mul_pd(qq32,rinv32);
981 felec = _mm_mul_pd(velec,rinvsq32);
983 /* Update potential sum for this i atom from the interaction with this j atom. */
984 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
985 velecsum = _mm_add_pd(velecsum,velec);
989 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
991 /* Calculate temporary vectorial force */
992 tx = _mm_mul_pd(fscal,dx32);
993 ty = _mm_mul_pd(fscal,dy32);
994 tz = _mm_mul_pd(fscal,dz32);
996 /* Update vectorial force */
997 fix3 = _mm_add_pd(fix3,tx);
998 fiy3 = _mm_add_pd(fiy3,ty);
999 fiz3 = _mm_add_pd(fiz3,tz);
1001 fjx2 = _mm_add_pd(fjx2,tx);
1002 fjy2 = _mm_add_pd(fjy2,ty);
1003 fjz2 = _mm_add_pd(fjz2,tz);
1005 /**************************
1006 * CALCULATE INTERACTIONS *
1007 **************************/
1009 /* COULOMB ELECTROSTATICS */
1010 velec = _mm_mul_pd(qq33,rinv33);
1011 felec = _mm_mul_pd(velec,rinvsq33);
1013 /* Update potential sum for this i atom from the interaction with this j atom. */
1014 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1015 velecsum = _mm_add_pd(velecsum,velec);
1019 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1021 /* Calculate temporary vectorial force */
1022 tx = _mm_mul_pd(fscal,dx33);
1023 ty = _mm_mul_pd(fscal,dy33);
1024 tz = _mm_mul_pd(fscal,dz33);
1026 /* Update vectorial force */
1027 fix3 = _mm_add_pd(fix3,tx);
1028 fiy3 = _mm_add_pd(fiy3,ty);
1029 fiz3 = _mm_add_pd(fiz3,tz);
1031 fjx3 = _mm_add_pd(fjx3,tx);
1032 fjy3 = _mm_add_pd(fjy3,ty);
1033 fjz3 = _mm_add_pd(fjz3,tz);
1035 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1037 /* Inner loop uses 311 flops */
1040 /* End of innermost loop */
1042 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1043 f+i_coord_offset,fshift+i_shift_offset);
1046 /* Update potential energies */
1047 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1048 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1050 /* Increment number of inner iterations */
1051 inneriter += j_index_end - j_index_start;
1053 /* Outer loop uses 26 flops */
1056 /* Increment number of outer iterations */
1059 /* Update outer/inner flops */
1061 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*311);
1064 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse2_double
1065 * Electrostatics interaction: Coulomb
1066 * VdW interaction: CubicSplineTable
1067 * Geometry: Water4-Water4
1068 * Calculate force/pot: Force
1071 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse2_double
1072 (t_nblist * gmx_restrict nlist,
1073 rvec * gmx_restrict xx,
1074 rvec * gmx_restrict ff,
1075 t_forcerec * gmx_restrict fr,
1076 t_mdatoms * gmx_restrict mdatoms,
1077 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1078 t_nrnb * gmx_restrict nrnb)
1080 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1081 * just 0 for non-waters.
1082 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1083 * jnr indices corresponding to data put in the four positions in the SIMD register.
1085 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1086 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1088 int j_coord_offsetA,j_coord_offsetB;
1089 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1090 real rcutoff_scalar;
1091 real *shiftvec,*fshift,*x,*f;
1092 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1094 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1096 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1098 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1100 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1101 int vdwjidx0A,vdwjidx0B;
1102 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1103 int vdwjidx1A,vdwjidx1B;
1104 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1105 int vdwjidx2A,vdwjidx2B;
1106 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1107 int vdwjidx3A,vdwjidx3B;
1108 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1109 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1110 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1111 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1112 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1113 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1114 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1115 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1116 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1117 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1118 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1119 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1122 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1125 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1126 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1128 __m128i ifour = _mm_set1_epi32(4);
1129 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1131 __m128d dummy_mask,cutoff_mask;
1132 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1133 __m128d one = _mm_set1_pd(1.0);
1134 __m128d two = _mm_set1_pd(2.0);
1140 jindex = nlist->jindex;
1142 shiftidx = nlist->shift;
1144 shiftvec = fr->shift_vec[0];
1145 fshift = fr->fshift[0];
1146 facel = _mm_set1_pd(fr->epsfac);
1147 charge = mdatoms->chargeA;
1148 nvdwtype = fr->ntype;
1149 vdwparam = fr->nbfp;
1150 vdwtype = mdatoms->typeA;
1152 vftab = kernel_data->table_vdw->data;
1153 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1155 /* Setup water-specific parameters */
1156 inr = nlist->iinr[0];
1157 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1158 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1159 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1160 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1162 jq1 = _mm_set1_pd(charge[inr+1]);
1163 jq2 = _mm_set1_pd(charge[inr+2]);
1164 jq3 = _mm_set1_pd(charge[inr+3]);
1165 vdwjidx0A = 2*vdwtype[inr+0];
1166 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1167 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1168 qq11 = _mm_mul_pd(iq1,jq1);
1169 qq12 = _mm_mul_pd(iq1,jq2);
1170 qq13 = _mm_mul_pd(iq1,jq3);
1171 qq21 = _mm_mul_pd(iq2,jq1);
1172 qq22 = _mm_mul_pd(iq2,jq2);
1173 qq23 = _mm_mul_pd(iq2,jq3);
1174 qq31 = _mm_mul_pd(iq3,jq1);
1175 qq32 = _mm_mul_pd(iq3,jq2);
1176 qq33 = _mm_mul_pd(iq3,jq3);
1178 /* Avoid stupid compiler warnings */
1180 j_coord_offsetA = 0;
1181 j_coord_offsetB = 0;
1186 /* Start outer loop over neighborlists */
1187 for(iidx=0; iidx<nri; iidx++)
1189 /* Load shift vector for this list */
1190 i_shift_offset = DIM*shiftidx[iidx];
1192 /* Load limits for loop over neighbors */
1193 j_index_start = jindex[iidx];
1194 j_index_end = jindex[iidx+1];
1196 /* Get outer coordinate index */
1198 i_coord_offset = DIM*inr;
1200 /* Load i particle coords and add shift vector */
1201 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1202 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1204 fix0 = _mm_setzero_pd();
1205 fiy0 = _mm_setzero_pd();
1206 fiz0 = _mm_setzero_pd();
1207 fix1 = _mm_setzero_pd();
1208 fiy1 = _mm_setzero_pd();
1209 fiz1 = _mm_setzero_pd();
1210 fix2 = _mm_setzero_pd();
1211 fiy2 = _mm_setzero_pd();
1212 fiz2 = _mm_setzero_pd();
1213 fix3 = _mm_setzero_pd();
1214 fiy3 = _mm_setzero_pd();
1215 fiz3 = _mm_setzero_pd();
1217 /* Start inner kernel loop */
1218 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1221 /* Get j neighbor index, and coordinate index */
1223 jnrB = jjnr[jidx+1];
1224 j_coord_offsetA = DIM*jnrA;
1225 j_coord_offsetB = DIM*jnrB;
1227 /* load j atom coordinates */
1228 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1229 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1230 &jy2,&jz2,&jx3,&jy3,&jz3);
1232 /* Calculate displacement vector */
1233 dx00 = _mm_sub_pd(ix0,jx0);
1234 dy00 = _mm_sub_pd(iy0,jy0);
1235 dz00 = _mm_sub_pd(iz0,jz0);
1236 dx11 = _mm_sub_pd(ix1,jx1);
1237 dy11 = _mm_sub_pd(iy1,jy1);
1238 dz11 = _mm_sub_pd(iz1,jz1);
1239 dx12 = _mm_sub_pd(ix1,jx2);
1240 dy12 = _mm_sub_pd(iy1,jy2);
1241 dz12 = _mm_sub_pd(iz1,jz2);
1242 dx13 = _mm_sub_pd(ix1,jx3);
1243 dy13 = _mm_sub_pd(iy1,jy3);
1244 dz13 = _mm_sub_pd(iz1,jz3);
1245 dx21 = _mm_sub_pd(ix2,jx1);
1246 dy21 = _mm_sub_pd(iy2,jy1);
1247 dz21 = _mm_sub_pd(iz2,jz1);
1248 dx22 = _mm_sub_pd(ix2,jx2);
1249 dy22 = _mm_sub_pd(iy2,jy2);
1250 dz22 = _mm_sub_pd(iz2,jz2);
1251 dx23 = _mm_sub_pd(ix2,jx3);
1252 dy23 = _mm_sub_pd(iy2,jy3);
1253 dz23 = _mm_sub_pd(iz2,jz3);
1254 dx31 = _mm_sub_pd(ix3,jx1);
1255 dy31 = _mm_sub_pd(iy3,jy1);
1256 dz31 = _mm_sub_pd(iz3,jz1);
1257 dx32 = _mm_sub_pd(ix3,jx2);
1258 dy32 = _mm_sub_pd(iy3,jy2);
1259 dz32 = _mm_sub_pd(iz3,jz2);
1260 dx33 = _mm_sub_pd(ix3,jx3);
1261 dy33 = _mm_sub_pd(iy3,jy3);
1262 dz33 = _mm_sub_pd(iz3,jz3);
1264 /* Calculate squared distance and things based on it */
1265 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1266 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1267 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1268 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1269 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1270 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1271 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1272 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1273 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1274 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1276 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1277 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1278 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1279 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1280 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1281 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1282 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1283 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1284 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1285 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1287 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1288 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1289 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1290 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1291 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1292 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1293 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1294 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1295 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1297 fjx0 = _mm_setzero_pd();
1298 fjy0 = _mm_setzero_pd();
1299 fjz0 = _mm_setzero_pd();
1300 fjx1 = _mm_setzero_pd();
1301 fjy1 = _mm_setzero_pd();
1302 fjz1 = _mm_setzero_pd();
1303 fjx2 = _mm_setzero_pd();
1304 fjy2 = _mm_setzero_pd();
1305 fjz2 = _mm_setzero_pd();
1306 fjx3 = _mm_setzero_pd();
1307 fjy3 = _mm_setzero_pd();
1308 fjz3 = _mm_setzero_pd();
1310 /**************************
1311 * CALCULATE INTERACTIONS *
1312 **************************/
1314 r00 = _mm_mul_pd(rsq00,rinv00);
1316 /* Calculate table index by multiplying r with table scale and truncate to integer */
1317 rt = _mm_mul_pd(r00,vftabscale);
1318 vfitab = _mm_cvttpd_epi32(rt);
1319 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1320 vfitab = _mm_slli_epi32(vfitab,3);
1322 /* CUBIC SPLINE TABLE DISPERSION */
1323 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1324 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1325 GMX_MM_TRANSPOSE2_PD(Y,F);
1326 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1327 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1328 GMX_MM_TRANSPOSE2_PD(G,H);
1329 Heps = _mm_mul_pd(vfeps,H);
1330 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1331 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1332 fvdw6 = _mm_mul_pd(c6_00,FF);
1334 /* CUBIC SPLINE TABLE REPULSION */
1335 vfitab = _mm_add_epi32(vfitab,ifour);
1336 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1337 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1338 GMX_MM_TRANSPOSE2_PD(Y,F);
1339 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1340 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1341 GMX_MM_TRANSPOSE2_PD(G,H);
1342 Heps = _mm_mul_pd(vfeps,H);
1343 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1344 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1345 fvdw12 = _mm_mul_pd(c12_00,FF);
1346 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1350 /* Calculate temporary vectorial force */
1351 tx = _mm_mul_pd(fscal,dx00);
1352 ty = _mm_mul_pd(fscal,dy00);
1353 tz = _mm_mul_pd(fscal,dz00);
1355 /* Update vectorial force */
1356 fix0 = _mm_add_pd(fix0,tx);
1357 fiy0 = _mm_add_pd(fiy0,ty);
1358 fiz0 = _mm_add_pd(fiz0,tz);
1360 fjx0 = _mm_add_pd(fjx0,tx);
1361 fjy0 = _mm_add_pd(fjy0,ty);
1362 fjz0 = _mm_add_pd(fjz0,tz);
1364 /**************************
1365 * CALCULATE INTERACTIONS *
1366 **************************/
1368 /* COULOMB ELECTROSTATICS */
1369 velec = _mm_mul_pd(qq11,rinv11);
1370 felec = _mm_mul_pd(velec,rinvsq11);
1374 /* Calculate temporary vectorial force */
1375 tx = _mm_mul_pd(fscal,dx11);
1376 ty = _mm_mul_pd(fscal,dy11);
1377 tz = _mm_mul_pd(fscal,dz11);
1379 /* Update vectorial force */
1380 fix1 = _mm_add_pd(fix1,tx);
1381 fiy1 = _mm_add_pd(fiy1,ty);
1382 fiz1 = _mm_add_pd(fiz1,tz);
1384 fjx1 = _mm_add_pd(fjx1,tx);
1385 fjy1 = _mm_add_pd(fjy1,ty);
1386 fjz1 = _mm_add_pd(fjz1,tz);
1388 /**************************
1389 * CALCULATE INTERACTIONS *
1390 **************************/
1392 /* COULOMB ELECTROSTATICS */
1393 velec = _mm_mul_pd(qq12,rinv12);
1394 felec = _mm_mul_pd(velec,rinvsq12);
1398 /* Calculate temporary vectorial force */
1399 tx = _mm_mul_pd(fscal,dx12);
1400 ty = _mm_mul_pd(fscal,dy12);
1401 tz = _mm_mul_pd(fscal,dz12);
1403 /* Update vectorial force */
1404 fix1 = _mm_add_pd(fix1,tx);
1405 fiy1 = _mm_add_pd(fiy1,ty);
1406 fiz1 = _mm_add_pd(fiz1,tz);
1408 fjx2 = _mm_add_pd(fjx2,tx);
1409 fjy2 = _mm_add_pd(fjy2,ty);
1410 fjz2 = _mm_add_pd(fjz2,tz);
1412 /**************************
1413 * CALCULATE INTERACTIONS *
1414 **************************/
1416 /* COULOMB ELECTROSTATICS */
1417 velec = _mm_mul_pd(qq13,rinv13);
1418 felec = _mm_mul_pd(velec,rinvsq13);
1422 /* Calculate temporary vectorial force */
1423 tx = _mm_mul_pd(fscal,dx13);
1424 ty = _mm_mul_pd(fscal,dy13);
1425 tz = _mm_mul_pd(fscal,dz13);
1427 /* Update vectorial force */
1428 fix1 = _mm_add_pd(fix1,tx);
1429 fiy1 = _mm_add_pd(fiy1,ty);
1430 fiz1 = _mm_add_pd(fiz1,tz);
1432 fjx3 = _mm_add_pd(fjx3,tx);
1433 fjy3 = _mm_add_pd(fjy3,ty);
1434 fjz3 = _mm_add_pd(fjz3,tz);
1436 /**************************
1437 * CALCULATE INTERACTIONS *
1438 **************************/
1440 /* COULOMB ELECTROSTATICS */
1441 velec = _mm_mul_pd(qq21,rinv21);
1442 felec = _mm_mul_pd(velec,rinvsq21);
1446 /* Calculate temporary vectorial force */
1447 tx = _mm_mul_pd(fscal,dx21);
1448 ty = _mm_mul_pd(fscal,dy21);
1449 tz = _mm_mul_pd(fscal,dz21);
1451 /* Update vectorial force */
1452 fix2 = _mm_add_pd(fix2,tx);
1453 fiy2 = _mm_add_pd(fiy2,ty);
1454 fiz2 = _mm_add_pd(fiz2,tz);
1456 fjx1 = _mm_add_pd(fjx1,tx);
1457 fjy1 = _mm_add_pd(fjy1,ty);
1458 fjz1 = _mm_add_pd(fjz1,tz);
1460 /**************************
1461 * CALCULATE INTERACTIONS *
1462 **************************/
1464 /* COULOMB ELECTROSTATICS */
1465 velec = _mm_mul_pd(qq22,rinv22);
1466 felec = _mm_mul_pd(velec,rinvsq22);
1470 /* Calculate temporary vectorial force */
1471 tx = _mm_mul_pd(fscal,dx22);
1472 ty = _mm_mul_pd(fscal,dy22);
1473 tz = _mm_mul_pd(fscal,dz22);
1475 /* Update vectorial force */
1476 fix2 = _mm_add_pd(fix2,tx);
1477 fiy2 = _mm_add_pd(fiy2,ty);
1478 fiz2 = _mm_add_pd(fiz2,tz);
1480 fjx2 = _mm_add_pd(fjx2,tx);
1481 fjy2 = _mm_add_pd(fjy2,ty);
1482 fjz2 = _mm_add_pd(fjz2,tz);
1484 /**************************
1485 * CALCULATE INTERACTIONS *
1486 **************************/
1488 /* COULOMB ELECTROSTATICS */
1489 velec = _mm_mul_pd(qq23,rinv23);
1490 felec = _mm_mul_pd(velec,rinvsq23);
1494 /* Calculate temporary vectorial force */
1495 tx = _mm_mul_pd(fscal,dx23);
1496 ty = _mm_mul_pd(fscal,dy23);
1497 tz = _mm_mul_pd(fscal,dz23);
1499 /* Update vectorial force */
1500 fix2 = _mm_add_pd(fix2,tx);
1501 fiy2 = _mm_add_pd(fiy2,ty);
1502 fiz2 = _mm_add_pd(fiz2,tz);
1504 fjx3 = _mm_add_pd(fjx3,tx);
1505 fjy3 = _mm_add_pd(fjy3,ty);
1506 fjz3 = _mm_add_pd(fjz3,tz);
1508 /**************************
1509 * CALCULATE INTERACTIONS *
1510 **************************/
1512 /* COULOMB ELECTROSTATICS */
1513 velec = _mm_mul_pd(qq31,rinv31);
1514 felec = _mm_mul_pd(velec,rinvsq31);
1518 /* Calculate temporary vectorial force */
1519 tx = _mm_mul_pd(fscal,dx31);
1520 ty = _mm_mul_pd(fscal,dy31);
1521 tz = _mm_mul_pd(fscal,dz31);
1523 /* Update vectorial force */
1524 fix3 = _mm_add_pd(fix3,tx);
1525 fiy3 = _mm_add_pd(fiy3,ty);
1526 fiz3 = _mm_add_pd(fiz3,tz);
1528 fjx1 = _mm_add_pd(fjx1,tx);
1529 fjy1 = _mm_add_pd(fjy1,ty);
1530 fjz1 = _mm_add_pd(fjz1,tz);
1532 /**************************
1533 * CALCULATE INTERACTIONS *
1534 **************************/
1536 /* COULOMB ELECTROSTATICS */
1537 velec = _mm_mul_pd(qq32,rinv32);
1538 felec = _mm_mul_pd(velec,rinvsq32);
1542 /* Calculate temporary vectorial force */
1543 tx = _mm_mul_pd(fscal,dx32);
1544 ty = _mm_mul_pd(fscal,dy32);
1545 tz = _mm_mul_pd(fscal,dz32);
1547 /* Update vectorial force */
1548 fix3 = _mm_add_pd(fix3,tx);
1549 fiy3 = _mm_add_pd(fiy3,ty);
1550 fiz3 = _mm_add_pd(fiz3,tz);
1552 fjx2 = _mm_add_pd(fjx2,tx);
1553 fjy2 = _mm_add_pd(fjy2,ty);
1554 fjz2 = _mm_add_pd(fjz2,tz);
1556 /**************************
1557 * CALCULATE INTERACTIONS *
1558 **************************/
1560 /* COULOMB ELECTROSTATICS */
1561 velec = _mm_mul_pd(qq33,rinv33);
1562 felec = _mm_mul_pd(velec,rinvsq33);
1566 /* Calculate temporary vectorial force */
1567 tx = _mm_mul_pd(fscal,dx33);
1568 ty = _mm_mul_pd(fscal,dy33);
1569 tz = _mm_mul_pd(fscal,dz33);
1571 /* Update vectorial force */
1572 fix3 = _mm_add_pd(fix3,tx);
1573 fiy3 = _mm_add_pd(fiy3,ty);
1574 fiz3 = _mm_add_pd(fiz3,tz);
1576 fjx3 = _mm_add_pd(fjx3,tx);
1577 fjy3 = _mm_add_pd(fjy3,ty);
1578 fjz3 = _mm_add_pd(fjz3,tz);
1580 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);
1582 /* Inner loop uses 294 flops */
1585 if(jidx<j_index_end)
1589 j_coord_offsetA = DIM*jnrA;
1591 /* load j atom coordinates */
1592 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1593 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1594 &jy2,&jz2,&jx3,&jy3,&jz3);
1596 /* Calculate displacement vector */
1597 dx00 = _mm_sub_pd(ix0,jx0);
1598 dy00 = _mm_sub_pd(iy0,jy0);
1599 dz00 = _mm_sub_pd(iz0,jz0);
1600 dx11 = _mm_sub_pd(ix1,jx1);
1601 dy11 = _mm_sub_pd(iy1,jy1);
1602 dz11 = _mm_sub_pd(iz1,jz1);
1603 dx12 = _mm_sub_pd(ix1,jx2);
1604 dy12 = _mm_sub_pd(iy1,jy2);
1605 dz12 = _mm_sub_pd(iz1,jz2);
1606 dx13 = _mm_sub_pd(ix1,jx3);
1607 dy13 = _mm_sub_pd(iy1,jy3);
1608 dz13 = _mm_sub_pd(iz1,jz3);
1609 dx21 = _mm_sub_pd(ix2,jx1);
1610 dy21 = _mm_sub_pd(iy2,jy1);
1611 dz21 = _mm_sub_pd(iz2,jz1);
1612 dx22 = _mm_sub_pd(ix2,jx2);
1613 dy22 = _mm_sub_pd(iy2,jy2);
1614 dz22 = _mm_sub_pd(iz2,jz2);
1615 dx23 = _mm_sub_pd(ix2,jx3);
1616 dy23 = _mm_sub_pd(iy2,jy3);
1617 dz23 = _mm_sub_pd(iz2,jz3);
1618 dx31 = _mm_sub_pd(ix3,jx1);
1619 dy31 = _mm_sub_pd(iy3,jy1);
1620 dz31 = _mm_sub_pd(iz3,jz1);
1621 dx32 = _mm_sub_pd(ix3,jx2);
1622 dy32 = _mm_sub_pd(iy3,jy2);
1623 dz32 = _mm_sub_pd(iz3,jz2);
1624 dx33 = _mm_sub_pd(ix3,jx3);
1625 dy33 = _mm_sub_pd(iy3,jy3);
1626 dz33 = _mm_sub_pd(iz3,jz3);
1628 /* Calculate squared distance and things based on it */
1629 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1630 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1631 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1632 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1633 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1634 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1635 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1636 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1637 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1638 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1640 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1641 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1642 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1643 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1644 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1645 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1646 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1647 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1648 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1649 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1651 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1652 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1653 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1654 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1655 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1656 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1657 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1658 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1659 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1661 fjx0 = _mm_setzero_pd();
1662 fjy0 = _mm_setzero_pd();
1663 fjz0 = _mm_setzero_pd();
1664 fjx1 = _mm_setzero_pd();
1665 fjy1 = _mm_setzero_pd();
1666 fjz1 = _mm_setzero_pd();
1667 fjx2 = _mm_setzero_pd();
1668 fjy2 = _mm_setzero_pd();
1669 fjz2 = _mm_setzero_pd();
1670 fjx3 = _mm_setzero_pd();
1671 fjy3 = _mm_setzero_pd();
1672 fjz3 = _mm_setzero_pd();
1674 /**************************
1675 * CALCULATE INTERACTIONS *
1676 **************************/
1678 r00 = _mm_mul_pd(rsq00,rinv00);
1680 /* Calculate table index by multiplying r with table scale and truncate to integer */
1681 rt = _mm_mul_pd(r00,vftabscale);
1682 vfitab = _mm_cvttpd_epi32(rt);
1683 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1684 vfitab = _mm_slli_epi32(vfitab,3);
1686 /* CUBIC SPLINE TABLE DISPERSION */
1687 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1688 F = _mm_setzero_pd();
1689 GMX_MM_TRANSPOSE2_PD(Y,F);
1690 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1691 H = _mm_setzero_pd();
1692 GMX_MM_TRANSPOSE2_PD(G,H);
1693 Heps = _mm_mul_pd(vfeps,H);
1694 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1695 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1696 fvdw6 = _mm_mul_pd(c6_00,FF);
1698 /* CUBIC SPLINE TABLE REPULSION */
1699 vfitab = _mm_add_epi32(vfitab,ifour);
1700 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1701 F = _mm_setzero_pd();
1702 GMX_MM_TRANSPOSE2_PD(Y,F);
1703 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1704 H = _mm_setzero_pd();
1705 GMX_MM_TRANSPOSE2_PD(G,H);
1706 Heps = _mm_mul_pd(vfeps,H);
1707 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1708 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1709 fvdw12 = _mm_mul_pd(c12_00,FF);
1710 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1714 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1716 /* Calculate temporary vectorial force */
1717 tx = _mm_mul_pd(fscal,dx00);
1718 ty = _mm_mul_pd(fscal,dy00);
1719 tz = _mm_mul_pd(fscal,dz00);
1721 /* Update vectorial force */
1722 fix0 = _mm_add_pd(fix0,tx);
1723 fiy0 = _mm_add_pd(fiy0,ty);
1724 fiz0 = _mm_add_pd(fiz0,tz);
1726 fjx0 = _mm_add_pd(fjx0,tx);
1727 fjy0 = _mm_add_pd(fjy0,ty);
1728 fjz0 = _mm_add_pd(fjz0,tz);
1730 /**************************
1731 * CALCULATE INTERACTIONS *
1732 **************************/
1734 /* COULOMB ELECTROSTATICS */
1735 velec = _mm_mul_pd(qq11,rinv11);
1736 felec = _mm_mul_pd(velec,rinvsq11);
1740 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1742 /* Calculate temporary vectorial force */
1743 tx = _mm_mul_pd(fscal,dx11);
1744 ty = _mm_mul_pd(fscal,dy11);
1745 tz = _mm_mul_pd(fscal,dz11);
1747 /* Update vectorial force */
1748 fix1 = _mm_add_pd(fix1,tx);
1749 fiy1 = _mm_add_pd(fiy1,ty);
1750 fiz1 = _mm_add_pd(fiz1,tz);
1752 fjx1 = _mm_add_pd(fjx1,tx);
1753 fjy1 = _mm_add_pd(fjy1,ty);
1754 fjz1 = _mm_add_pd(fjz1,tz);
1756 /**************************
1757 * CALCULATE INTERACTIONS *
1758 **************************/
1760 /* COULOMB ELECTROSTATICS */
1761 velec = _mm_mul_pd(qq12,rinv12);
1762 felec = _mm_mul_pd(velec,rinvsq12);
1766 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1768 /* Calculate temporary vectorial force */
1769 tx = _mm_mul_pd(fscal,dx12);
1770 ty = _mm_mul_pd(fscal,dy12);
1771 tz = _mm_mul_pd(fscal,dz12);
1773 /* Update vectorial force */
1774 fix1 = _mm_add_pd(fix1,tx);
1775 fiy1 = _mm_add_pd(fiy1,ty);
1776 fiz1 = _mm_add_pd(fiz1,tz);
1778 fjx2 = _mm_add_pd(fjx2,tx);
1779 fjy2 = _mm_add_pd(fjy2,ty);
1780 fjz2 = _mm_add_pd(fjz2,tz);
1782 /**************************
1783 * CALCULATE INTERACTIONS *
1784 **************************/
1786 /* COULOMB ELECTROSTATICS */
1787 velec = _mm_mul_pd(qq13,rinv13);
1788 felec = _mm_mul_pd(velec,rinvsq13);
1792 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1794 /* Calculate temporary vectorial force */
1795 tx = _mm_mul_pd(fscal,dx13);
1796 ty = _mm_mul_pd(fscal,dy13);
1797 tz = _mm_mul_pd(fscal,dz13);
1799 /* Update vectorial force */
1800 fix1 = _mm_add_pd(fix1,tx);
1801 fiy1 = _mm_add_pd(fiy1,ty);
1802 fiz1 = _mm_add_pd(fiz1,tz);
1804 fjx3 = _mm_add_pd(fjx3,tx);
1805 fjy3 = _mm_add_pd(fjy3,ty);
1806 fjz3 = _mm_add_pd(fjz3,tz);
1808 /**************************
1809 * CALCULATE INTERACTIONS *
1810 **************************/
1812 /* COULOMB ELECTROSTATICS */
1813 velec = _mm_mul_pd(qq21,rinv21);
1814 felec = _mm_mul_pd(velec,rinvsq21);
1818 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1820 /* Calculate temporary vectorial force */
1821 tx = _mm_mul_pd(fscal,dx21);
1822 ty = _mm_mul_pd(fscal,dy21);
1823 tz = _mm_mul_pd(fscal,dz21);
1825 /* Update vectorial force */
1826 fix2 = _mm_add_pd(fix2,tx);
1827 fiy2 = _mm_add_pd(fiy2,ty);
1828 fiz2 = _mm_add_pd(fiz2,tz);
1830 fjx1 = _mm_add_pd(fjx1,tx);
1831 fjy1 = _mm_add_pd(fjy1,ty);
1832 fjz1 = _mm_add_pd(fjz1,tz);
1834 /**************************
1835 * CALCULATE INTERACTIONS *
1836 **************************/
1838 /* COULOMB ELECTROSTATICS */
1839 velec = _mm_mul_pd(qq22,rinv22);
1840 felec = _mm_mul_pd(velec,rinvsq22);
1844 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1846 /* Calculate temporary vectorial force */
1847 tx = _mm_mul_pd(fscal,dx22);
1848 ty = _mm_mul_pd(fscal,dy22);
1849 tz = _mm_mul_pd(fscal,dz22);
1851 /* Update vectorial force */
1852 fix2 = _mm_add_pd(fix2,tx);
1853 fiy2 = _mm_add_pd(fiy2,ty);
1854 fiz2 = _mm_add_pd(fiz2,tz);
1856 fjx2 = _mm_add_pd(fjx2,tx);
1857 fjy2 = _mm_add_pd(fjy2,ty);
1858 fjz2 = _mm_add_pd(fjz2,tz);
1860 /**************************
1861 * CALCULATE INTERACTIONS *
1862 **************************/
1864 /* COULOMB ELECTROSTATICS */
1865 velec = _mm_mul_pd(qq23,rinv23);
1866 felec = _mm_mul_pd(velec,rinvsq23);
1870 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1872 /* Calculate temporary vectorial force */
1873 tx = _mm_mul_pd(fscal,dx23);
1874 ty = _mm_mul_pd(fscal,dy23);
1875 tz = _mm_mul_pd(fscal,dz23);
1877 /* Update vectorial force */
1878 fix2 = _mm_add_pd(fix2,tx);
1879 fiy2 = _mm_add_pd(fiy2,ty);
1880 fiz2 = _mm_add_pd(fiz2,tz);
1882 fjx3 = _mm_add_pd(fjx3,tx);
1883 fjy3 = _mm_add_pd(fjy3,ty);
1884 fjz3 = _mm_add_pd(fjz3,tz);
1886 /**************************
1887 * CALCULATE INTERACTIONS *
1888 **************************/
1890 /* COULOMB ELECTROSTATICS */
1891 velec = _mm_mul_pd(qq31,rinv31);
1892 felec = _mm_mul_pd(velec,rinvsq31);
1896 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1898 /* Calculate temporary vectorial force */
1899 tx = _mm_mul_pd(fscal,dx31);
1900 ty = _mm_mul_pd(fscal,dy31);
1901 tz = _mm_mul_pd(fscal,dz31);
1903 /* Update vectorial force */
1904 fix3 = _mm_add_pd(fix3,tx);
1905 fiy3 = _mm_add_pd(fiy3,ty);
1906 fiz3 = _mm_add_pd(fiz3,tz);
1908 fjx1 = _mm_add_pd(fjx1,tx);
1909 fjy1 = _mm_add_pd(fjy1,ty);
1910 fjz1 = _mm_add_pd(fjz1,tz);
1912 /**************************
1913 * CALCULATE INTERACTIONS *
1914 **************************/
1916 /* COULOMB ELECTROSTATICS */
1917 velec = _mm_mul_pd(qq32,rinv32);
1918 felec = _mm_mul_pd(velec,rinvsq32);
1922 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1924 /* Calculate temporary vectorial force */
1925 tx = _mm_mul_pd(fscal,dx32);
1926 ty = _mm_mul_pd(fscal,dy32);
1927 tz = _mm_mul_pd(fscal,dz32);
1929 /* Update vectorial force */
1930 fix3 = _mm_add_pd(fix3,tx);
1931 fiy3 = _mm_add_pd(fiy3,ty);
1932 fiz3 = _mm_add_pd(fiz3,tz);
1934 fjx2 = _mm_add_pd(fjx2,tx);
1935 fjy2 = _mm_add_pd(fjy2,ty);
1936 fjz2 = _mm_add_pd(fjz2,tz);
1938 /**************************
1939 * CALCULATE INTERACTIONS *
1940 **************************/
1942 /* COULOMB ELECTROSTATICS */
1943 velec = _mm_mul_pd(qq33,rinv33);
1944 felec = _mm_mul_pd(velec,rinvsq33);
1948 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1950 /* Calculate temporary vectorial force */
1951 tx = _mm_mul_pd(fscal,dx33);
1952 ty = _mm_mul_pd(fscal,dy33);
1953 tz = _mm_mul_pd(fscal,dz33);
1955 /* Update vectorial force */
1956 fix3 = _mm_add_pd(fix3,tx);
1957 fiy3 = _mm_add_pd(fiy3,ty);
1958 fiz3 = _mm_add_pd(fiz3,tz);
1960 fjx3 = _mm_add_pd(fjx3,tx);
1961 fjy3 = _mm_add_pd(fjy3,ty);
1962 fjz3 = _mm_add_pd(fjz3,tz);
1964 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1966 /* Inner loop uses 294 flops */
1969 /* End of innermost loop */
1971 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1972 f+i_coord_offset,fshift+i_shift_offset);
1974 /* Increment number of inner iterations */
1975 inneriter += j_index_end - j_index_start;
1977 /* Outer loop uses 24 flops */
1980 /* Increment number of outer iterations */
1983 /* Update outer/inner flops */
1985 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*294);