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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sse4_1_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sse4_1_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);
114 __m128d dummy_mask,cutoff_mask;
115 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
116 __m128d one = _mm_set1_pd(1.0);
117 __m128d two = _mm_set1_pd(2.0);
123 jindex = nlist->jindex;
125 shiftidx = nlist->shift;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = _mm_set1_pd(fr->epsfac);
130 charge = mdatoms->chargeA;
131 nvdwtype = fr->ntype;
133 vdwtype = mdatoms->typeA;
135 /* Setup water-specific parameters */
136 inr = nlist->iinr[0];
137 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
138 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
139 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
140 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
142 jq1 = _mm_set1_pd(charge[inr+1]);
143 jq2 = _mm_set1_pd(charge[inr+2]);
144 jq3 = _mm_set1_pd(charge[inr+3]);
145 vdwjidx0A = 2*vdwtype[inr+0];
146 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
147 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
148 qq11 = _mm_mul_pd(iq1,jq1);
149 qq12 = _mm_mul_pd(iq1,jq2);
150 qq13 = _mm_mul_pd(iq1,jq3);
151 qq21 = _mm_mul_pd(iq2,jq1);
152 qq22 = _mm_mul_pd(iq2,jq2);
153 qq23 = _mm_mul_pd(iq2,jq3);
154 qq31 = _mm_mul_pd(iq3,jq1);
155 qq32 = _mm_mul_pd(iq3,jq2);
156 qq33 = _mm_mul_pd(iq3,jq3);
158 /* Avoid stupid compiler warnings */
166 /* Start outer loop over neighborlists */
167 for(iidx=0; iidx<nri; iidx++)
169 /* Load shift vector for this list */
170 i_shift_offset = DIM*shiftidx[iidx];
172 /* Load limits for loop over neighbors */
173 j_index_start = jindex[iidx];
174 j_index_end = jindex[iidx+1];
176 /* Get outer coordinate index */
178 i_coord_offset = DIM*inr;
180 /* Load i particle coords and add shift vector */
181 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
182 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
184 fix0 = _mm_setzero_pd();
185 fiy0 = _mm_setzero_pd();
186 fiz0 = _mm_setzero_pd();
187 fix1 = _mm_setzero_pd();
188 fiy1 = _mm_setzero_pd();
189 fiz1 = _mm_setzero_pd();
190 fix2 = _mm_setzero_pd();
191 fiy2 = _mm_setzero_pd();
192 fiz2 = _mm_setzero_pd();
193 fix3 = _mm_setzero_pd();
194 fiy3 = _mm_setzero_pd();
195 fiz3 = _mm_setzero_pd();
197 /* Reset potential sums */
198 velecsum = _mm_setzero_pd();
199 vvdwsum = _mm_setzero_pd();
201 /* Start inner kernel loop */
202 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
205 /* Get j neighbor index, and coordinate index */
208 j_coord_offsetA = DIM*jnrA;
209 j_coord_offsetB = DIM*jnrB;
211 /* load j atom coordinates */
212 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
213 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
214 &jy2,&jz2,&jx3,&jy3,&jz3);
216 /* Calculate displacement vector */
217 dx00 = _mm_sub_pd(ix0,jx0);
218 dy00 = _mm_sub_pd(iy0,jy0);
219 dz00 = _mm_sub_pd(iz0,jz0);
220 dx11 = _mm_sub_pd(ix1,jx1);
221 dy11 = _mm_sub_pd(iy1,jy1);
222 dz11 = _mm_sub_pd(iz1,jz1);
223 dx12 = _mm_sub_pd(ix1,jx2);
224 dy12 = _mm_sub_pd(iy1,jy2);
225 dz12 = _mm_sub_pd(iz1,jz2);
226 dx13 = _mm_sub_pd(ix1,jx3);
227 dy13 = _mm_sub_pd(iy1,jy3);
228 dz13 = _mm_sub_pd(iz1,jz3);
229 dx21 = _mm_sub_pd(ix2,jx1);
230 dy21 = _mm_sub_pd(iy2,jy1);
231 dz21 = _mm_sub_pd(iz2,jz1);
232 dx22 = _mm_sub_pd(ix2,jx2);
233 dy22 = _mm_sub_pd(iy2,jy2);
234 dz22 = _mm_sub_pd(iz2,jz2);
235 dx23 = _mm_sub_pd(ix2,jx3);
236 dy23 = _mm_sub_pd(iy2,jy3);
237 dz23 = _mm_sub_pd(iz2,jz3);
238 dx31 = _mm_sub_pd(ix3,jx1);
239 dy31 = _mm_sub_pd(iy3,jy1);
240 dz31 = _mm_sub_pd(iz3,jz1);
241 dx32 = _mm_sub_pd(ix3,jx2);
242 dy32 = _mm_sub_pd(iy3,jy2);
243 dz32 = _mm_sub_pd(iz3,jz2);
244 dx33 = _mm_sub_pd(ix3,jx3);
245 dy33 = _mm_sub_pd(iy3,jy3);
246 dz33 = _mm_sub_pd(iz3,jz3);
248 /* Calculate squared distance and things based on it */
249 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
250 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
251 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
252 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
253 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
254 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
255 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
256 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
257 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
258 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
260 rinv11 = gmx_mm_invsqrt_pd(rsq11);
261 rinv12 = gmx_mm_invsqrt_pd(rsq12);
262 rinv13 = gmx_mm_invsqrt_pd(rsq13);
263 rinv21 = gmx_mm_invsqrt_pd(rsq21);
264 rinv22 = gmx_mm_invsqrt_pd(rsq22);
265 rinv23 = gmx_mm_invsqrt_pd(rsq23);
266 rinv31 = gmx_mm_invsqrt_pd(rsq31);
267 rinv32 = gmx_mm_invsqrt_pd(rsq32);
268 rinv33 = gmx_mm_invsqrt_pd(rsq33);
270 rinvsq00 = gmx_mm_inv_pd(rsq00);
271 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
272 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
273 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
274 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
275 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
276 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
277 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
278 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
279 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
281 fjx0 = _mm_setzero_pd();
282 fjy0 = _mm_setzero_pd();
283 fjz0 = _mm_setzero_pd();
284 fjx1 = _mm_setzero_pd();
285 fjy1 = _mm_setzero_pd();
286 fjz1 = _mm_setzero_pd();
287 fjx2 = _mm_setzero_pd();
288 fjy2 = _mm_setzero_pd();
289 fjz2 = _mm_setzero_pd();
290 fjx3 = _mm_setzero_pd();
291 fjy3 = _mm_setzero_pd();
292 fjz3 = _mm_setzero_pd();
294 /**************************
295 * CALCULATE INTERACTIONS *
296 **************************/
298 /* LENNARD-JONES DISPERSION/REPULSION */
300 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
301 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
302 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
303 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
304 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
306 /* Update potential sum for this i atom from the interaction with this j atom. */
307 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
311 /* Calculate temporary vectorial force */
312 tx = _mm_mul_pd(fscal,dx00);
313 ty = _mm_mul_pd(fscal,dy00);
314 tz = _mm_mul_pd(fscal,dz00);
316 /* Update vectorial force */
317 fix0 = _mm_add_pd(fix0,tx);
318 fiy0 = _mm_add_pd(fiy0,ty);
319 fiz0 = _mm_add_pd(fiz0,tz);
321 fjx0 = _mm_add_pd(fjx0,tx);
322 fjy0 = _mm_add_pd(fjy0,ty);
323 fjz0 = _mm_add_pd(fjz0,tz);
325 /**************************
326 * CALCULATE INTERACTIONS *
327 **************************/
329 /* COULOMB ELECTROSTATICS */
330 velec = _mm_mul_pd(qq11,rinv11);
331 felec = _mm_mul_pd(velec,rinvsq11);
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velecsum = _mm_add_pd(velecsum,velec);
338 /* Calculate temporary vectorial force */
339 tx = _mm_mul_pd(fscal,dx11);
340 ty = _mm_mul_pd(fscal,dy11);
341 tz = _mm_mul_pd(fscal,dz11);
343 /* Update vectorial force */
344 fix1 = _mm_add_pd(fix1,tx);
345 fiy1 = _mm_add_pd(fiy1,ty);
346 fiz1 = _mm_add_pd(fiz1,tz);
348 fjx1 = _mm_add_pd(fjx1,tx);
349 fjy1 = _mm_add_pd(fjy1,ty);
350 fjz1 = _mm_add_pd(fjz1,tz);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 /* COULOMB ELECTROSTATICS */
357 velec = _mm_mul_pd(qq12,rinv12);
358 felec = _mm_mul_pd(velec,rinvsq12);
360 /* Update potential sum for this i atom from the interaction with this j atom. */
361 velecsum = _mm_add_pd(velecsum,velec);
365 /* Calculate temporary vectorial force */
366 tx = _mm_mul_pd(fscal,dx12);
367 ty = _mm_mul_pd(fscal,dy12);
368 tz = _mm_mul_pd(fscal,dz12);
370 /* Update vectorial force */
371 fix1 = _mm_add_pd(fix1,tx);
372 fiy1 = _mm_add_pd(fiy1,ty);
373 fiz1 = _mm_add_pd(fiz1,tz);
375 fjx2 = _mm_add_pd(fjx2,tx);
376 fjy2 = _mm_add_pd(fjy2,ty);
377 fjz2 = _mm_add_pd(fjz2,tz);
379 /**************************
380 * CALCULATE INTERACTIONS *
381 **************************/
383 /* COULOMB ELECTROSTATICS */
384 velec = _mm_mul_pd(qq13,rinv13);
385 felec = _mm_mul_pd(velec,rinvsq13);
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velecsum = _mm_add_pd(velecsum,velec);
392 /* Calculate temporary vectorial force */
393 tx = _mm_mul_pd(fscal,dx13);
394 ty = _mm_mul_pd(fscal,dy13);
395 tz = _mm_mul_pd(fscal,dz13);
397 /* Update vectorial force */
398 fix1 = _mm_add_pd(fix1,tx);
399 fiy1 = _mm_add_pd(fiy1,ty);
400 fiz1 = _mm_add_pd(fiz1,tz);
402 fjx3 = _mm_add_pd(fjx3,tx);
403 fjy3 = _mm_add_pd(fjy3,ty);
404 fjz3 = _mm_add_pd(fjz3,tz);
406 /**************************
407 * CALCULATE INTERACTIONS *
408 **************************/
410 /* COULOMB ELECTROSTATICS */
411 velec = _mm_mul_pd(qq21,rinv21);
412 felec = _mm_mul_pd(velec,rinvsq21);
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velecsum = _mm_add_pd(velecsum,velec);
419 /* Calculate temporary vectorial force */
420 tx = _mm_mul_pd(fscal,dx21);
421 ty = _mm_mul_pd(fscal,dy21);
422 tz = _mm_mul_pd(fscal,dz21);
424 /* Update vectorial force */
425 fix2 = _mm_add_pd(fix2,tx);
426 fiy2 = _mm_add_pd(fiy2,ty);
427 fiz2 = _mm_add_pd(fiz2,tz);
429 fjx1 = _mm_add_pd(fjx1,tx);
430 fjy1 = _mm_add_pd(fjy1,ty);
431 fjz1 = _mm_add_pd(fjz1,tz);
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
437 /* COULOMB ELECTROSTATICS */
438 velec = _mm_mul_pd(qq22,rinv22);
439 felec = _mm_mul_pd(velec,rinvsq22);
441 /* Update potential sum for this i atom from the interaction with this j atom. */
442 velecsum = _mm_add_pd(velecsum,velec);
446 /* Calculate temporary vectorial force */
447 tx = _mm_mul_pd(fscal,dx22);
448 ty = _mm_mul_pd(fscal,dy22);
449 tz = _mm_mul_pd(fscal,dz22);
451 /* Update vectorial force */
452 fix2 = _mm_add_pd(fix2,tx);
453 fiy2 = _mm_add_pd(fiy2,ty);
454 fiz2 = _mm_add_pd(fiz2,tz);
456 fjx2 = _mm_add_pd(fjx2,tx);
457 fjy2 = _mm_add_pd(fjy2,ty);
458 fjz2 = _mm_add_pd(fjz2,tz);
460 /**************************
461 * CALCULATE INTERACTIONS *
462 **************************/
464 /* COULOMB ELECTROSTATICS */
465 velec = _mm_mul_pd(qq23,rinv23);
466 felec = _mm_mul_pd(velec,rinvsq23);
468 /* Update potential sum for this i atom from the interaction with this j atom. */
469 velecsum = _mm_add_pd(velecsum,velec);
473 /* Calculate temporary vectorial force */
474 tx = _mm_mul_pd(fscal,dx23);
475 ty = _mm_mul_pd(fscal,dy23);
476 tz = _mm_mul_pd(fscal,dz23);
478 /* Update vectorial force */
479 fix2 = _mm_add_pd(fix2,tx);
480 fiy2 = _mm_add_pd(fiy2,ty);
481 fiz2 = _mm_add_pd(fiz2,tz);
483 fjx3 = _mm_add_pd(fjx3,tx);
484 fjy3 = _mm_add_pd(fjy3,ty);
485 fjz3 = _mm_add_pd(fjz3,tz);
487 /**************************
488 * CALCULATE INTERACTIONS *
489 **************************/
491 /* COULOMB ELECTROSTATICS */
492 velec = _mm_mul_pd(qq31,rinv31);
493 felec = _mm_mul_pd(velec,rinvsq31);
495 /* Update potential sum for this i atom from the interaction with this j atom. */
496 velecsum = _mm_add_pd(velecsum,velec);
500 /* Calculate temporary vectorial force */
501 tx = _mm_mul_pd(fscal,dx31);
502 ty = _mm_mul_pd(fscal,dy31);
503 tz = _mm_mul_pd(fscal,dz31);
505 /* Update vectorial force */
506 fix3 = _mm_add_pd(fix3,tx);
507 fiy3 = _mm_add_pd(fiy3,ty);
508 fiz3 = _mm_add_pd(fiz3,tz);
510 fjx1 = _mm_add_pd(fjx1,tx);
511 fjy1 = _mm_add_pd(fjy1,ty);
512 fjz1 = _mm_add_pd(fjz1,tz);
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
518 /* COULOMB ELECTROSTATICS */
519 velec = _mm_mul_pd(qq32,rinv32);
520 felec = _mm_mul_pd(velec,rinvsq32);
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velecsum = _mm_add_pd(velecsum,velec);
527 /* Calculate temporary vectorial force */
528 tx = _mm_mul_pd(fscal,dx32);
529 ty = _mm_mul_pd(fscal,dy32);
530 tz = _mm_mul_pd(fscal,dz32);
532 /* Update vectorial force */
533 fix3 = _mm_add_pd(fix3,tx);
534 fiy3 = _mm_add_pd(fiy3,ty);
535 fiz3 = _mm_add_pd(fiz3,tz);
537 fjx2 = _mm_add_pd(fjx2,tx);
538 fjy2 = _mm_add_pd(fjy2,ty);
539 fjz2 = _mm_add_pd(fjz2,tz);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 /* COULOMB ELECTROSTATICS */
546 velec = _mm_mul_pd(qq33,rinv33);
547 felec = _mm_mul_pd(velec,rinvsq33);
549 /* Update potential sum for this i atom from the interaction with this j atom. */
550 velecsum = _mm_add_pd(velecsum,velec);
554 /* Calculate temporary vectorial force */
555 tx = _mm_mul_pd(fscal,dx33);
556 ty = _mm_mul_pd(fscal,dy33);
557 tz = _mm_mul_pd(fscal,dz33);
559 /* Update vectorial force */
560 fix3 = _mm_add_pd(fix3,tx);
561 fiy3 = _mm_add_pd(fiy3,ty);
562 fiz3 = _mm_add_pd(fiz3,tz);
564 fjx3 = _mm_add_pd(fjx3,tx);
565 fjy3 = _mm_add_pd(fjy3,ty);
566 fjz3 = _mm_add_pd(fjz3,tz);
568 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);
570 /* Inner loop uses 287 flops */
577 j_coord_offsetA = DIM*jnrA;
579 /* load j atom coordinates */
580 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
581 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
582 &jy2,&jz2,&jx3,&jy3,&jz3);
584 /* Calculate displacement vector */
585 dx00 = _mm_sub_pd(ix0,jx0);
586 dy00 = _mm_sub_pd(iy0,jy0);
587 dz00 = _mm_sub_pd(iz0,jz0);
588 dx11 = _mm_sub_pd(ix1,jx1);
589 dy11 = _mm_sub_pd(iy1,jy1);
590 dz11 = _mm_sub_pd(iz1,jz1);
591 dx12 = _mm_sub_pd(ix1,jx2);
592 dy12 = _mm_sub_pd(iy1,jy2);
593 dz12 = _mm_sub_pd(iz1,jz2);
594 dx13 = _mm_sub_pd(ix1,jx3);
595 dy13 = _mm_sub_pd(iy1,jy3);
596 dz13 = _mm_sub_pd(iz1,jz3);
597 dx21 = _mm_sub_pd(ix2,jx1);
598 dy21 = _mm_sub_pd(iy2,jy1);
599 dz21 = _mm_sub_pd(iz2,jz1);
600 dx22 = _mm_sub_pd(ix2,jx2);
601 dy22 = _mm_sub_pd(iy2,jy2);
602 dz22 = _mm_sub_pd(iz2,jz2);
603 dx23 = _mm_sub_pd(ix2,jx3);
604 dy23 = _mm_sub_pd(iy2,jy3);
605 dz23 = _mm_sub_pd(iz2,jz3);
606 dx31 = _mm_sub_pd(ix3,jx1);
607 dy31 = _mm_sub_pd(iy3,jy1);
608 dz31 = _mm_sub_pd(iz3,jz1);
609 dx32 = _mm_sub_pd(ix3,jx2);
610 dy32 = _mm_sub_pd(iy3,jy2);
611 dz32 = _mm_sub_pd(iz3,jz2);
612 dx33 = _mm_sub_pd(ix3,jx3);
613 dy33 = _mm_sub_pd(iy3,jy3);
614 dz33 = _mm_sub_pd(iz3,jz3);
616 /* Calculate squared distance and things based on it */
617 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
618 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
619 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
620 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
621 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
622 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
623 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
624 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
625 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
626 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
628 rinv11 = gmx_mm_invsqrt_pd(rsq11);
629 rinv12 = gmx_mm_invsqrt_pd(rsq12);
630 rinv13 = gmx_mm_invsqrt_pd(rsq13);
631 rinv21 = gmx_mm_invsqrt_pd(rsq21);
632 rinv22 = gmx_mm_invsqrt_pd(rsq22);
633 rinv23 = gmx_mm_invsqrt_pd(rsq23);
634 rinv31 = gmx_mm_invsqrt_pd(rsq31);
635 rinv32 = gmx_mm_invsqrt_pd(rsq32);
636 rinv33 = gmx_mm_invsqrt_pd(rsq33);
638 rinvsq00 = gmx_mm_inv_pd(rsq00);
639 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
640 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
641 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
642 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
643 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
644 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
645 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
646 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
647 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
649 fjx0 = _mm_setzero_pd();
650 fjy0 = _mm_setzero_pd();
651 fjz0 = _mm_setzero_pd();
652 fjx1 = _mm_setzero_pd();
653 fjy1 = _mm_setzero_pd();
654 fjz1 = _mm_setzero_pd();
655 fjx2 = _mm_setzero_pd();
656 fjy2 = _mm_setzero_pd();
657 fjz2 = _mm_setzero_pd();
658 fjx3 = _mm_setzero_pd();
659 fjy3 = _mm_setzero_pd();
660 fjz3 = _mm_setzero_pd();
662 /**************************
663 * CALCULATE INTERACTIONS *
664 **************************/
666 /* LENNARD-JONES DISPERSION/REPULSION */
668 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
669 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
670 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
671 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
672 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
674 /* Update potential sum for this i atom from the interaction with this j atom. */
675 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
676 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
680 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
682 /* Calculate temporary vectorial force */
683 tx = _mm_mul_pd(fscal,dx00);
684 ty = _mm_mul_pd(fscal,dy00);
685 tz = _mm_mul_pd(fscal,dz00);
687 /* Update vectorial force */
688 fix0 = _mm_add_pd(fix0,tx);
689 fiy0 = _mm_add_pd(fiy0,ty);
690 fiz0 = _mm_add_pd(fiz0,tz);
692 fjx0 = _mm_add_pd(fjx0,tx);
693 fjy0 = _mm_add_pd(fjy0,ty);
694 fjz0 = _mm_add_pd(fjz0,tz);
696 /**************************
697 * CALCULATE INTERACTIONS *
698 **************************/
700 /* COULOMB ELECTROSTATICS */
701 velec = _mm_mul_pd(qq11,rinv11);
702 felec = _mm_mul_pd(velec,rinvsq11);
704 /* Update potential sum for this i atom from the interaction with this j atom. */
705 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
706 velecsum = _mm_add_pd(velecsum,velec);
710 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
712 /* Calculate temporary vectorial force */
713 tx = _mm_mul_pd(fscal,dx11);
714 ty = _mm_mul_pd(fscal,dy11);
715 tz = _mm_mul_pd(fscal,dz11);
717 /* Update vectorial force */
718 fix1 = _mm_add_pd(fix1,tx);
719 fiy1 = _mm_add_pd(fiy1,ty);
720 fiz1 = _mm_add_pd(fiz1,tz);
722 fjx1 = _mm_add_pd(fjx1,tx);
723 fjy1 = _mm_add_pd(fjy1,ty);
724 fjz1 = _mm_add_pd(fjz1,tz);
726 /**************************
727 * CALCULATE INTERACTIONS *
728 **************************/
730 /* COULOMB ELECTROSTATICS */
731 velec = _mm_mul_pd(qq12,rinv12);
732 felec = _mm_mul_pd(velec,rinvsq12);
734 /* Update potential sum for this i atom from the interaction with this j atom. */
735 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
736 velecsum = _mm_add_pd(velecsum,velec);
740 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
742 /* Calculate temporary vectorial force */
743 tx = _mm_mul_pd(fscal,dx12);
744 ty = _mm_mul_pd(fscal,dy12);
745 tz = _mm_mul_pd(fscal,dz12);
747 /* Update vectorial force */
748 fix1 = _mm_add_pd(fix1,tx);
749 fiy1 = _mm_add_pd(fiy1,ty);
750 fiz1 = _mm_add_pd(fiz1,tz);
752 fjx2 = _mm_add_pd(fjx2,tx);
753 fjy2 = _mm_add_pd(fjy2,ty);
754 fjz2 = _mm_add_pd(fjz2,tz);
756 /**************************
757 * CALCULATE INTERACTIONS *
758 **************************/
760 /* COULOMB ELECTROSTATICS */
761 velec = _mm_mul_pd(qq13,rinv13);
762 felec = _mm_mul_pd(velec,rinvsq13);
764 /* Update potential sum for this i atom from the interaction with this j atom. */
765 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
766 velecsum = _mm_add_pd(velecsum,velec);
770 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
772 /* Calculate temporary vectorial force */
773 tx = _mm_mul_pd(fscal,dx13);
774 ty = _mm_mul_pd(fscal,dy13);
775 tz = _mm_mul_pd(fscal,dz13);
777 /* Update vectorial force */
778 fix1 = _mm_add_pd(fix1,tx);
779 fiy1 = _mm_add_pd(fiy1,ty);
780 fiz1 = _mm_add_pd(fiz1,tz);
782 fjx3 = _mm_add_pd(fjx3,tx);
783 fjy3 = _mm_add_pd(fjy3,ty);
784 fjz3 = _mm_add_pd(fjz3,tz);
786 /**************************
787 * CALCULATE INTERACTIONS *
788 **************************/
790 /* COULOMB ELECTROSTATICS */
791 velec = _mm_mul_pd(qq21,rinv21);
792 felec = _mm_mul_pd(velec,rinvsq21);
794 /* Update potential sum for this i atom from the interaction with this j atom. */
795 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
796 velecsum = _mm_add_pd(velecsum,velec);
800 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
802 /* Calculate temporary vectorial force */
803 tx = _mm_mul_pd(fscal,dx21);
804 ty = _mm_mul_pd(fscal,dy21);
805 tz = _mm_mul_pd(fscal,dz21);
807 /* Update vectorial force */
808 fix2 = _mm_add_pd(fix2,tx);
809 fiy2 = _mm_add_pd(fiy2,ty);
810 fiz2 = _mm_add_pd(fiz2,tz);
812 fjx1 = _mm_add_pd(fjx1,tx);
813 fjy1 = _mm_add_pd(fjy1,ty);
814 fjz1 = _mm_add_pd(fjz1,tz);
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 /* COULOMB ELECTROSTATICS */
821 velec = _mm_mul_pd(qq22,rinv22);
822 felec = _mm_mul_pd(velec,rinvsq22);
824 /* Update potential sum for this i atom from the interaction with this j atom. */
825 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
826 velecsum = _mm_add_pd(velecsum,velec);
830 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
832 /* Calculate temporary vectorial force */
833 tx = _mm_mul_pd(fscal,dx22);
834 ty = _mm_mul_pd(fscal,dy22);
835 tz = _mm_mul_pd(fscal,dz22);
837 /* Update vectorial force */
838 fix2 = _mm_add_pd(fix2,tx);
839 fiy2 = _mm_add_pd(fiy2,ty);
840 fiz2 = _mm_add_pd(fiz2,tz);
842 fjx2 = _mm_add_pd(fjx2,tx);
843 fjy2 = _mm_add_pd(fjy2,ty);
844 fjz2 = _mm_add_pd(fjz2,tz);
846 /**************************
847 * CALCULATE INTERACTIONS *
848 **************************/
850 /* COULOMB ELECTROSTATICS */
851 velec = _mm_mul_pd(qq23,rinv23);
852 felec = _mm_mul_pd(velec,rinvsq23);
854 /* Update potential sum for this i atom from the interaction with this j atom. */
855 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
856 velecsum = _mm_add_pd(velecsum,velec);
860 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
862 /* Calculate temporary vectorial force */
863 tx = _mm_mul_pd(fscal,dx23);
864 ty = _mm_mul_pd(fscal,dy23);
865 tz = _mm_mul_pd(fscal,dz23);
867 /* Update vectorial force */
868 fix2 = _mm_add_pd(fix2,tx);
869 fiy2 = _mm_add_pd(fiy2,ty);
870 fiz2 = _mm_add_pd(fiz2,tz);
872 fjx3 = _mm_add_pd(fjx3,tx);
873 fjy3 = _mm_add_pd(fjy3,ty);
874 fjz3 = _mm_add_pd(fjz3,tz);
876 /**************************
877 * CALCULATE INTERACTIONS *
878 **************************/
880 /* COULOMB ELECTROSTATICS */
881 velec = _mm_mul_pd(qq31,rinv31);
882 felec = _mm_mul_pd(velec,rinvsq31);
884 /* Update potential sum for this i atom from the interaction with this j atom. */
885 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
886 velecsum = _mm_add_pd(velecsum,velec);
890 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
892 /* Calculate temporary vectorial force */
893 tx = _mm_mul_pd(fscal,dx31);
894 ty = _mm_mul_pd(fscal,dy31);
895 tz = _mm_mul_pd(fscal,dz31);
897 /* Update vectorial force */
898 fix3 = _mm_add_pd(fix3,tx);
899 fiy3 = _mm_add_pd(fiy3,ty);
900 fiz3 = _mm_add_pd(fiz3,tz);
902 fjx1 = _mm_add_pd(fjx1,tx);
903 fjy1 = _mm_add_pd(fjy1,ty);
904 fjz1 = _mm_add_pd(fjz1,tz);
906 /**************************
907 * CALCULATE INTERACTIONS *
908 **************************/
910 /* COULOMB ELECTROSTATICS */
911 velec = _mm_mul_pd(qq32,rinv32);
912 felec = _mm_mul_pd(velec,rinvsq32);
914 /* Update potential sum for this i atom from the interaction with this j atom. */
915 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
916 velecsum = _mm_add_pd(velecsum,velec);
920 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
922 /* Calculate temporary vectorial force */
923 tx = _mm_mul_pd(fscal,dx32);
924 ty = _mm_mul_pd(fscal,dy32);
925 tz = _mm_mul_pd(fscal,dz32);
927 /* Update vectorial force */
928 fix3 = _mm_add_pd(fix3,tx);
929 fiy3 = _mm_add_pd(fiy3,ty);
930 fiz3 = _mm_add_pd(fiz3,tz);
932 fjx2 = _mm_add_pd(fjx2,tx);
933 fjy2 = _mm_add_pd(fjy2,ty);
934 fjz2 = _mm_add_pd(fjz2,tz);
936 /**************************
937 * CALCULATE INTERACTIONS *
938 **************************/
940 /* COULOMB ELECTROSTATICS */
941 velec = _mm_mul_pd(qq33,rinv33);
942 felec = _mm_mul_pd(velec,rinvsq33);
944 /* Update potential sum for this i atom from the interaction with this j atom. */
945 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
946 velecsum = _mm_add_pd(velecsum,velec);
950 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
952 /* Calculate temporary vectorial force */
953 tx = _mm_mul_pd(fscal,dx33);
954 ty = _mm_mul_pd(fscal,dy33);
955 tz = _mm_mul_pd(fscal,dz33);
957 /* Update vectorial force */
958 fix3 = _mm_add_pd(fix3,tx);
959 fiy3 = _mm_add_pd(fiy3,ty);
960 fiz3 = _mm_add_pd(fiz3,tz);
962 fjx3 = _mm_add_pd(fjx3,tx);
963 fjy3 = _mm_add_pd(fjy3,ty);
964 fjz3 = _mm_add_pd(fjz3,tz);
966 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
968 /* Inner loop uses 287 flops */
971 /* End of innermost loop */
973 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
974 f+i_coord_offset,fshift+i_shift_offset);
977 /* Update potential energies */
978 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
979 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
981 /* Increment number of inner iterations */
982 inneriter += j_index_end - j_index_start;
984 /* Outer loop uses 26 flops */
987 /* Increment number of outer iterations */
990 /* Update outer/inner flops */
992 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*287);
995 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse4_1_double
996 * Electrostatics interaction: Coulomb
997 * VdW interaction: LennardJones
998 * Geometry: Water4-Water4
999 * Calculate force/pot: Force
1002 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse4_1_double
1003 (t_nblist * gmx_restrict nlist,
1004 rvec * gmx_restrict xx,
1005 rvec * gmx_restrict ff,
1006 t_forcerec * gmx_restrict fr,
1007 t_mdatoms * gmx_restrict mdatoms,
1008 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1009 t_nrnb * gmx_restrict nrnb)
1011 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1012 * just 0 for non-waters.
1013 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1014 * jnr indices corresponding to data put in the four positions in the SIMD register.
1016 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1017 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1019 int j_coord_offsetA,j_coord_offsetB;
1020 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1021 real rcutoff_scalar;
1022 real *shiftvec,*fshift,*x,*f;
1023 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1025 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1027 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1029 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1031 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1032 int vdwjidx0A,vdwjidx0B;
1033 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1034 int vdwjidx1A,vdwjidx1B;
1035 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1036 int vdwjidx2A,vdwjidx2B;
1037 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1038 int vdwjidx3A,vdwjidx3B;
1039 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1040 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1041 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1042 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1043 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1044 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1045 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1046 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1047 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1048 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1049 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1050 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1053 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1056 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1057 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1058 __m128d dummy_mask,cutoff_mask;
1059 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1060 __m128d one = _mm_set1_pd(1.0);
1061 __m128d two = _mm_set1_pd(2.0);
1067 jindex = nlist->jindex;
1069 shiftidx = nlist->shift;
1071 shiftvec = fr->shift_vec[0];
1072 fshift = fr->fshift[0];
1073 facel = _mm_set1_pd(fr->epsfac);
1074 charge = mdatoms->chargeA;
1075 nvdwtype = fr->ntype;
1076 vdwparam = fr->nbfp;
1077 vdwtype = mdatoms->typeA;
1079 /* Setup water-specific parameters */
1080 inr = nlist->iinr[0];
1081 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1082 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1083 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1084 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1086 jq1 = _mm_set1_pd(charge[inr+1]);
1087 jq2 = _mm_set1_pd(charge[inr+2]);
1088 jq3 = _mm_set1_pd(charge[inr+3]);
1089 vdwjidx0A = 2*vdwtype[inr+0];
1090 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1091 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1092 qq11 = _mm_mul_pd(iq1,jq1);
1093 qq12 = _mm_mul_pd(iq1,jq2);
1094 qq13 = _mm_mul_pd(iq1,jq3);
1095 qq21 = _mm_mul_pd(iq2,jq1);
1096 qq22 = _mm_mul_pd(iq2,jq2);
1097 qq23 = _mm_mul_pd(iq2,jq3);
1098 qq31 = _mm_mul_pd(iq3,jq1);
1099 qq32 = _mm_mul_pd(iq3,jq2);
1100 qq33 = _mm_mul_pd(iq3,jq3);
1102 /* Avoid stupid compiler warnings */
1104 j_coord_offsetA = 0;
1105 j_coord_offsetB = 0;
1110 /* Start outer loop over neighborlists */
1111 for(iidx=0; iidx<nri; iidx++)
1113 /* Load shift vector for this list */
1114 i_shift_offset = DIM*shiftidx[iidx];
1116 /* Load limits for loop over neighbors */
1117 j_index_start = jindex[iidx];
1118 j_index_end = jindex[iidx+1];
1120 /* Get outer coordinate index */
1122 i_coord_offset = DIM*inr;
1124 /* Load i particle coords and add shift vector */
1125 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1126 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1128 fix0 = _mm_setzero_pd();
1129 fiy0 = _mm_setzero_pd();
1130 fiz0 = _mm_setzero_pd();
1131 fix1 = _mm_setzero_pd();
1132 fiy1 = _mm_setzero_pd();
1133 fiz1 = _mm_setzero_pd();
1134 fix2 = _mm_setzero_pd();
1135 fiy2 = _mm_setzero_pd();
1136 fiz2 = _mm_setzero_pd();
1137 fix3 = _mm_setzero_pd();
1138 fiy3 = _mm_setzero_pd();
1139 fiz3 = _mm_setzero_pd();
1141 /* Start inner kernel loop */
1142 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1145 /* Get j neighbor index, and coordinate index */
1147 jnrB = jjnr[jidx+1];
1148 j_coord_offsetA = DIM*jnrA;
1149 j_coord_offsetB = DIM*jnrB;
1151 /* load j atom coordinates */
1152 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1153 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1154 &jy2,&jz2,&jx3,&jy3,&jz3);
1156 /* Calculate displacement vector */
1157 dx00 = _mm_sub_pd(ix0,jx0);
1158 dy00 = _mm_sub_pd(iy0,jy0);
1159 dz00 = _mm_sub_pd(iz0,jz0);
1160 dx11 = _mm_sub_pd(ix1,jx1);
1161 dy11 = _mm_sub_pd(iy1,jy1);
1162 dz11 = _mm_sub_pd(iz1,jz1);
1163 dx12 = _mm_sub_pd(ix1,jx2);
1164 dy12 = _mm_sub_pd(iy1,jy2);
1165 dz12 = _mm_sub_pd(iz1,jz2);
1166 dx13 = _mm_sub_pd(ix1,jx3);
1167 dy13 = _mm_sub_pd(iy1,jy3);
1168 dz13 = _mm_sub_pd(iz1,jz3);
1169 dx21 = _mm_sub_pd(ix2,jx1);
1170 dy21 = _mm_sub_pd(iy2,jy1);
1171 dz21 = _mm_sub_pd(iz2,jz1);
1172 dx22 = _mm_sub_pd(ix2,jx2);
1173 dy22 = _mm_sub_pd(iy2,jy2);
1174 dz22 = _mm_sub_pd(iz2,jz2);
1175 dx23 = _mm_sub_pd(ix2,jx3);
1176 dy23 = _mm_sub_pd(iy2,jy3);
1177 dz23 = _mm_sub_pd(iz2,jz3);
1178 dx31 = _mm_sub_pd(ix3,jx1);
1179 dy31 = _mm_sub_pd(iy3,jy1);
1180 dz31 = _mm_sub_pd(iz3,jz1);
1181 dx32 = _mm_sub_pd(ix3,jx2);
1182 dy32 = _mm_sub_pd(iy3,jy2);
1183 dz32 = _mm_sub_pd(iz3,jz2);
1184 dx33 = _mm_sub_pd(ix3,jx3);
1185 dy33 = _mm_sub_pd(iy3,jy3);
1186 dz33 = _mm_sub_pd(iz3,jz3);
1188 /* Calculate squared distance and things based on it */
1189 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1190 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1191 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1192 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1193 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1194 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1195 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1196 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1197 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1198 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1200 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1201 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1202 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1203 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1204 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1205 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1206 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1207 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1208 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1210 rinvsq00 = gmx_mm_inv_pd(rsq00);
1211 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1212 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1213 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1214 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1215 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1216 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1217 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1218 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1219 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1221 fjx0 = _mm_setzero_pd();
1222 fjy0 = _mm_setzero_pd();
1223 fjz0 = _mm_setzero_pd();
1224 fjx1 = _mm_setzero_pd();
1225 fjy1 = _mm_setzero_pd();
1226 fjz1 = _mm_setzero_pd();
1227 fjx2 = _mm_setzero_pd();
1228 fjy2 = _mm_setzero_pd();
1229 fjz2 = _mm_setzero_pd();
1230 fjx3 = _mm_setzero_pd();
1231 fjy3 = _mm_setzero_pd();
1232 fjz3 = _mm_setzero_pd();
1234 /**************************
1235 * CALCULATE INTERACTIONS *
1236 **************************/
1238 /* LENNARD-JONES DISPERSION/REPULSION */
1240 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1241 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1245 /* Calculate temporary vectorial force */
1246 tx = _mm_mul_pd(fscal,dx00);
1247 ty = _mm_mul_pd(fscal,dy00);
1248 tz = _mm_mul_pd(fscal,dz00);
1250 /* Update vectorial force */
1251 fix0 = _mm_add_pd(fix0,tx);
1252 fiy0 = _mm_add_pd(fiy0,ty);
1253 fiz0 = _mm_add_pd(fiz0,tz);
1255 fjx0 = _mm_add_pd(fjx0,tx);
1256 fjy0 = _mm_add_pd(fjy0,ty);
1257 fjz0 = _mm_add_pd(fjz0,tz);
1259 /**************************
1260 * CALCULATE INTERACTIONS *
1261 **************************/
1263 /* COULOMB ELECTROSTATICS */
1264 velec = _mm_mul_pd(qq11,rinv11);
1265 felec = _mm_mul_pd(velec,rinvsq11);
1269 /* Calculate temporary vectorial force */
1270 tx = _mm_mul_pd(fscal,dx11);
1271 ty = _mm_mul_pd(fscal,dy11);
1272 tz = _mm_mul_pd(fscal,dz11);
1274 /* Update vectorial force */
1275 fix1 = _mm_add_pd(fix1,tx);
1276 fiy1 = _mm_add_pd(fiy1,ty);
1277 fiz1 = _mm_add_pd(fiz1,tz);
1279 fjx1 = _mm_add_pd(fjx1,tx);
1280 fjy1 = _mm_add_pd(fjy1,ty);
1281 fjz1 = _mm_add_pd(fjz1,tz);
1283 /**************************
1284 * CALCULATE INTERACTIONS *
1285 **************************/
1287 /* COULOMB ELECTROSTATICS */
1288 velec = _mm_mul_pd(qq12,rinv12);
1289 felec = _mm_mul_pd(velec,rinvsq12);
1293 /* Calculate temporary vectorial force */
1294 tx = _mm_mul_pd(fscal,dx12);
1295 ty = _mm_mul_pd(fscal,dy12);
1296 tz = _mm_mul_pd(fscal,dz12);
1298 /* Update vectorial force */
1299 fix1 = _mm_add_pd(fix1,tx);
1300 fiy1 = _mm_add_pd(fiy1,ty);
1301 fiz1 = _mm_add_pd(fiz1,tz);
1303 fjx2 = _mm_add_pd(fjx2,tx);
1304 fjy2 = _mm_add_pd(fjy2,ty);
1305 fjz2 = _mm_add_pd(fjz2,tz);
1307 /**************************
1308 * CALCULATE INTERACTIONS *
1309 **************************/
1311 /* COULOMB ELECTROSTATICS */
1312 velec = _mm_mul_pd(qq13,rinv13);
1313 felec = _mm_mul_pd(velec,rinvsq13);
1317 /* Calculate temporary vectorial force */
1318 tx = _mm_mul_pd(fscal,dx13);
1319 ty = _mm_mul_pd(fscal,dy13);
1320 tz = _mm_mul_pd(fscal,dz13);
1322 /* Update vectorial force */
1323 fix1 = _mm_add_pd(fix1,tx);
1324 fiy1 = _mm_add_pd(fiy1,ty);
1325 fiz1 = _mm_add_pd(fiz1,tz);
1327 fjx3 = _mm_add_pd(fjx3,tx);
1328 fjy3 = _mm_add_pd(fjy3,ty);
1329 fjz3 = _mm_add_pd(fjz3,tz);
1331 /**************************
1332 * CALCULATE INTERACTIONS *
1333 **************************/
1335 /* COULOMB ELECTROSTATICS */
1336 velec = _mm_mul_pd(qq21,rinv21);
1337 felec = _mm_mul_pd(velec,rinvsq21);
1341 /* Calculate temporary vectorial force */
1342 tx = _mm_mul_pd(fscal,dx21);
1343 ty = _mm_mul_pd(fscal,dy21);
1344 tz = _mm_mul_pd(fscal,dz21);
1346 /* Update vectorial force */
1347 fix2 = _mm_add_pd(fix2,tx);
1348 fiy2 = _mm_add_pd(fiy2,ty);
1349 fiz2 = _mm_add_pd(fiz2,tz);
1351 fjx1 = _mm_add_pd(fjx1,tx);
1352 fjy1 = _mm_add_pd(fjy1,ty);
1353 fjz1 = _mm_add_pd(fjz1,tz);
1355 /**************************
1356 * CALCULATE INTERACTIONS *
1357 **************************/
1359 /* COULOMB ELECTROSTATICS */
1360 velec = _mm_mul_pd(qq22,rinv22);
1361 felec = _mm_mul_pd(velec,rinvsq22);
1365 /* Calculate temporary vectorial force */
1366 tx = _mm_mul_pd(fscal,dx22);
1367 ty = _mm_mul_pd(fscal,dy22);
1368 tz = _mm_mul_pd(fscal,dz22);
1370 /* Update vectorial force */
1371 fix2 = _mm_add_pd(fix2,tx);
1372 fiy2 = _mm_add_pd(fiy2,ty);
1373 fiz2 = _mm_add_pd(fiz2,tz);
1375 fjx2 = _mm_add_pd(fjx2,tx);
1376 fjy2 = _mm_add_pd(fjy2,ty);
1377 fjz2 = _mm_add_pd(fjz2,tz);
1379 /**************************
1380 * CALCULATE INTERACTIONS *
1381 **************************/
1383 /* COULOMB ELECTROSTATICS */
1384 velec = _mm_mul_pd(qq23,rinv23);
1385 felec = _mm_mul_pd(velec,rinvsq23);
1389 /* Calculate temporary vectorial force */
1390 tx = _mm_mul_pd(fscal,dx23);
1391 ty = _mm_mul_pd(fscal,dy23);
1392 tz = _mm_mul_pd(fscal,dz23);
1394 /* Update vectorial force */
1395 fix2 = _mm_add_pd(fix2,tx);
1396 fiy2 = _mm_add_pd(fiy2,ty);
1397 fiz2 = _mm_add_pd(fiz2,tz);
1399 fjx3 = _mm_add_pd(fjx3,tx);
1400 fjy3 = _mm_add_pd(fjy3,ty);
1401 fjz3 = _mm_add_pd(fjz3,tz);
1403 /**************************
1404 * CALCULATE INTERACTIONS *
1405 **************************/
1407 /* COULOMB ELECTROSTATICS */
1408 velec = _mm_mul_pd(qq31,rinv31);
1409 felec = _mm_mul_pd(velec,rinvsq31);
1413 /* Calculate temporary vectorial force */
1414 tx = _mm_mul_pd(fscal,dx31);
1415 ty = _mm_mul_pd(fscal,dy31);
1416 tz = _mm_mul_pd(fscal,dz31);
1418 /* Update vectorial force */
1419 fix3 = _mm_add_pd(fix3,tx);
1420 fiy3 = _mm_add_pd(fiy3,ty);
1421 fiz3 = _mm_add_pd(fiz3,tz);
1423 fjx1 = _mm_add_pd(fjx1,tx);
1424 fjy1 = _mm_add_pd(fjy1,ty);
1425 fjz1 = _mm_add_pd(fjz1,tz);
1427 /**************************
1428 * CALCULATE INTERACTIONS *
1429 **************************/
1431 /* COULOMB ELECTROSTATICS */
1432 velec = _mm_mul_pd(qq32,rinv32);
1433 felec = _mm_mul_pd(velec,rinvsq32);
1437 /* Calculate temporary vectorial force */
1438 tx = _mm_mul_pd(fscal,dx32);
1439 ty = _mm_mul_pd(fscal,dy32);
1440 tz = _mm_mul_pd(fscal,dz32);
1442 /* Update vectorial force */
1443 fix3 = _mm_add_pd(fix3,tx);
1444 fiy3 = _mm_add_pd(fiy3,ty);
1445 fiz3 = _mm_add_pd(fiz3,tz);
1447 fjx2 = _mm_add_pd(fjx2,tx);
1448 fjy2 = _mm_add_pd(fjy2,ty);
1449 fjz2 = _mm_add_pd(fjz2,tz);
1451 /**************************
1452 * CALCULATE INTERACTIONS *
1453 **************************/
1455 /* COULOMB ELECTROSTATICS */
1456 velec = _mm_mul_pd(qq33,rinv33);
1457 felec = _mm_mul_pd(velec,rinvsq33);
1461 /* Calculate temporary vectorial force */
1462 tx = _mm_mul_pd(fscal,dx33);
1463 ty = _mm_mul_pd(fscal,dy33);
1464 tz = _mm_mul_pd(fscal,dz33);
1466 /* Update vectorial force */
1467 fix3 = _mm_add_pd(fix3,tx);
1468 fiy3 = _mm_add_pd(fiy3,ty);
1469 fiz3 = _mm_add_pd(fiz3,tz);
1471 fjx3 = _mm_add_pd(fjx3,tx);
1472 fjy3 = _mm_add_pd(fjy3,ty);
1473 fjz3 = _mm_add_pd(fjz3,tz);
1475 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);
1477 /* Inner loop uses 273 flops */
1480 if(jidx<j_index_end)
1484 j_coord_offsetA = DIM*jnrA;
1486 /* load j atom coordinates */
1487 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1488 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1489 &jy2,&jz2,&jx3,&jy3,&jz3);
1491 /* Calculate displacement vector */
1492 dx00 = _mm_sub_pd(ix0,jx0);
1493 dy00 = _mm_sub_pd(iy0,jy0);
1494 dz00 = _mm_sub_pd(iz0,jz0);
1495 dx11 = _mm_sub_pd(ix1,jx1);
1496 dy11 = _mm_sub_pd(iy1,jy1);
1497 dz11 = _mm_sub_pd(iz1,jz1);
1498 dx12 = _mm_sub_pd(ix1,jx2);
1499 dy12 = _mm_sub_pd(iy1,jy2);
1500 dz12 = _mm_sub_pd(iz1,jz2);
1501 dx13 = _mm_sub_pd(ix1,jx3);
1502 dy13 = _mm_sub_pd(iy1,jy3);
1503 dz13 = _mm_sub_pd(iz1,jz3);
1504 dx21 = _mm_sub_pd(ix2,jx1);
1505 dy21 = _mm_sub_pd(iy2,jy1);
1506 dz21 = _mm_sub_pd(iz2,jz1);
1507 dx22 = _mm_sub_pd(ix2,jx2);
1508 dy22 = _mm_sub_pd(iy2,jy2);
1509 dz22 = _mm_sub_pd(iz2,jz2);
1510 dx23 = _mm_sub_pd(ix2,jx3);
1511 dy23 = _mm_sub_pd(iy2,jy3);
1512 dz23 = _mm_sub_pd(iz2,jz3);
1513 dx31 = _mm_sub_pd(ix3,jx1);
1514 dy31 = _mm_sub_pd(iy3,jy1);
1515 dz31 = _mm_sub_pd(iz3,jz1);
1516 dx32 = _mm_sub_pd(ix3,jx2);
1517 dy32 = _mm_sub_pd(iy3,jy2);
1518 dz32 = _mm_sub_pd(iz3,jz2);
1519 dx33 = _mm_sub_pd(ix3,jx3);
1520 dy33 = _mm_sub_pd(iy3,jy3);
1521 dz33 = _mm_sub_pd(iz3,jz3);
1523 /* Calculate squared distance and things based on it */
1524 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1525 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1526 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1527 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1528 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1529 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1530 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1531 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1532 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1533 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1535 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1536 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1537 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1538 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1539 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1540 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1541 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1542 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1543 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1545 rinvsq00 = gmx_mm_inv_pd(rsq00);
1546 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1547 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1548 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1549 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1550 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1551 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1552 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1553 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1554 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1556 fjx0 = _mm_setzero_pd();
1557 fjy0 = _mm_setzero_pd();
1558 fjz0 = _mm_setzero_pd();
1559 fjx1 = _mm_setzero_pd();
1560 fjy1 = _mm_setzero_pd();
1561 fjz1 = _mm_setzero_pd();
1562 fjx2 = _mm_setzero_pd();
1563 fjy2 = _mm_setzero_pd();
1564 fjz2 = _mm_setzero_pd();
1565 fjx3 = _mm_setzero_pd();
1566 fjy3 = _mm_setzero_pd();
1567 fjz3 = _mm_setzero_pd();
1569 /**************************
1570 * CALCULATE INTERACTIONS *
1571 **************************/
1573 /* LENNARD-JONES DISPERSION/REPULSION */
1575 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1576 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1580 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1582 /* Calculate temporary vectorial force */
1583 tx = _mm_mul_pd(fscal,dx00);
1584 ty = _mm_mul_pd(fscal,dy00);
1585 tz = _mm_mul_pd(fscal,dz00);
1587 /* Update vectorial force */
1588 fix0 = _mm_add_pd(fix0,tx);
1589 fiy0 = _mm_add_pd(fiy0,ty);
1590 fiz0 = _mm_add_pd(fiz0,tz);
1592 fjx0 = _mm_add_pd(fjx0,tx);
1593 fjy0 = _mm_add_pd(fjy0,ty);
1594 fjz0 = _mm_add_pd(fjz0,tz);
1596 /**************************
1597 * CALCULATE INTERACTIONS *
1598 **************************/
1600 /* COULOMB ELECTROSTATICS */
1601 velec = _mm_mul_pd(qq11,rinv11);
1602 felec = _mm_mul_pd(velec,rinvsq11);
1606 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1608 /* Calculate temporary vectorial force */
1609 tx = _mm_mul_pd(fscal,dx11);
1610 ty = _mm_mul_pd(fscal,dy11);
1611 tz = _mm_mul_pd(fscal,dz11);
1613 /* Update vectorial force */
1614 fix1 = _mm_add_pd(fix1,tx);
1615 fiy1 = _mm_add_pd(fiy1,ty);
1616 fiz1 = _mm_add_pd(fiz1,tz);
1618 fjx1 = _mm_add_pd(fjx1,tx);
1619 fjy1 = _mm_add_pd(fjy1,ty);
1620 fjz1 = _mm_add_pd(fjz1,tz);
1622 /**************************
1623 * CALCULATE INTERACTIONS *
1624 **************************/
1626 /* COULOMB ELECTROSTATICS */
1627 velec = _mm_mul_pd(qq12,rinv12);
1628 felec = _mm_mul_pd(velec,rinvsq12);
1632 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1634 /* Calculate temporary vectorial force */
1635 tx = _mm_mul_pd(fscal,dx12);
1636 ty = _mm_mul_pd(fscal,dy12);
1637 tz = _mm_mul_pd(fscal,dz12);
1639 /* Update vectorial force */
1640 fix1 = _mm_add_pd(fix1,tx);
1641 fiy1 = _mm_add_pd(fiy1,ty);
1642 fiz1 = _mm_add_pd(fiz1,tz);
1644 fjx2 = _mm_add_pd(fjx2,tx);
1645 fjy2 = _mm_add_pd(fjy2,ty);
1646 fjz2 = _mm_add_pd(fjz2,tz);
1648 /**************************
1649 * CALCULATE INTERACTIONS *
1650 **************************/
1652 /* COULOMB ELECTROSTATICS */
1653 velec = _mm_mul_pd(qq13,rinv13);
1654 felec = _mm_mul_pd(velec,rinvsq13);
1658 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1660 /* Calculate temporary vectorial force */
1661 tx = _mm_mul_pd(fscal,dx13);
1662 ty = _mm_mul_pd(fscal,dy13);
1663 tz = _mm_mul_pd(fscal,dz13);
1665 /* Update vectorial force */
1666 fix1 = _mm_add_pd(fix1,tx);
1667 fiy1 = _mm_add_pd(fiy1,ty);
1668 fiz1 = _mm_add_pd(fiz1,tz);
1670 fjx3 = _mm_add_pd(fjx3,tx);
1671 fjy3 = _mm_add_pd(fjy3,ty);
1672 fjz3 = _mm_add_pd(fjz3,tz);
1674 /**************************
1675 * CALCULATE INTERACTIONS *
1676 **************************/
1678 /* COULOMB ELECTROSTATICS */
1679 velec = _mm_mul_pd(qq21,rinv21);
1680 felec = _mm_mul_pd(velec,rinvsq21);
1684 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1686 /* Calculate temporary vectorial force */
1687 tx = _mm_mul_pd(fscal,dx21);
1688 ty = _mm_mul_pd(fscal,dy21);
1689 tz = _mm_mul_pd(fscal,dz21);
1691 /* Update vectorial force */
1692 fix2 = _mm_add_pd(fix2,tx);
1693 fiy2 = _mm_add_pd(fiy2,ty);
1694 fiz2 = _mm_add_pd(fiz2,tz);
1696 fjx1 = _mm_add_pd(fjx1,tx);
1697 fjy1 = _mm_add_pd(fjy1,ty);
1698 fjz1 = _mm_add_pd(fjz1,tz);
1700 /**************************
1701 * CALCULATE INTERACTIONS *
1702 **************************/
1704 /* COULOMB ELECTROSTATICS */
1705 velec = _mm_mul_pd(qq22,rinv22);
1706 felec = _mm_mul_pd(velec,rinvsq22);
1710 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1712 /* Calculate temporary vectorial force */
1713 tx = _mm_mul_pd(fscal,dx22);
1714 ty = _mm_mul_pd(fscal,dy22);
1715 tz = _mm_mul_pd(fscal,dz22);
1717 /* Update vectorial force */
1718 fix2 = _mm_add_pd(fix2,tx);
1719 fiy2 = _mm_add_pd(fiy2,ty);
1720 fiz2 = _mm_add_pd(fiz2,tz);
1722 fjx2 = _mm_add_pd(fjx2,tx);
1723 fjy2 = _mm_add_pd(fjy2,ty);
1724 fjz2 = _mm_add_pd(fjz2,tz);
1726 /**************************
1727 * CALCULATE INTERACTIONS *
1728 **************************/
1730 /* COULOMB ELECTROSTATICS */
1731 velec = _mm_mul_pd(qq23,rinv23);
1732 felec = _mm_mul_pd(velec,rinvsq23);
1736 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1738 /* Calculate temporary vectorial force */
1739 tx = _mm_mul_pd(fscal,dx23);
1740 ty = _mm_mul_pd(fscal,dy23);
1741 tz = _mm_mul_pd(fscal,dz23);
1743 /* Update vectorial force */
1744 fix2 = _mm_add_pd(fix2,tx);
1745 fiy2 = _mm_add_pd(fiy2,ty);
1746 fiz2 = _mm_add_pd(fiz2,tz);
1748 fjx3 = _mm_add_pd(fjx3,tx);
1749 fjy3 = _mm_add_pd(fjy3,ty);
1750 fjz3 = _mm_add_pd(fjz3,tz);
1752 /**************************
1753 * CALCULATE INTERACTIONS *
1754 **************************/
1756 /* COULOMB ELECTROSTATICS */
1757 velec = _mm_mul_pd(qq31,rinv31);
1758 felec = _mm_mul_pd(velec,rinvsq31);
1762 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1764 /* Calculate temporary vectorial force */
1765 tx = _mm_mul_pd(fscal,dx31);
1766 ty = _mm_mul_pd(fscal,dy31);
1767 tz = _mm_mul_pd(fscal,dz31);
1769 /* Update vectorial force */
1770 fix3 = _mm_add_pd(fix3,tx);
1771 fiy3 = _mm_add_pd(fiy3,ty);
1772 fiz3 = _mm_add_pd(fiz3,tz);
1774 fjx1 = _mm_add_pd(fjx1,tx);
1775 fjy1 = _mm_add_pd(fjy1,ty);
1776 fjz1 = _mm_add_pd(fjz1,tz);
1778 /**************************
1779 * CALCULATE INTERACTIONS *
1780 **************************/
1782 /* COULOMB ELECTROSTATICS */
1783 velec = _mm_mul_pd(qq32,rinv32);
1784 felec = _mm_mul_pd(velec,rinvsq32);
1788 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1790 /* Calculate temporary vectorial force */
1791 tx = _mm_mul_pd(fscal,dx32);
1792 ty = _mm_mul_pd(fscal,dy32);
1793 tz = _mm_mul_pd(fscal,dz32);
1795 /* Update vectorial force */
1796 fix3 = _mm_add_pd(fix3,tx);
1797 fiy3 = _mm_add_pd(fiy3,ty);
1798 fiz3 = _mm_add_pd(fiz3,tz);
1800 fjx2 = _mm_add_pd(fjx2,tx);
1801 fjy2 = _mm_add_pd(fjy2,ty);
1802 fjz2 = _mm_add_pd(fjz2,tz);
1804 /**************************
1805 * CALCULATE INTERACTIONS *
1806 **************************/
1808 /* COULOMB ELECTROSTATICS */
1809 velec = _mm_mul_pd(qq33,rinv33);
1810 felec = _mm_mul_pd(velec,rinvsq33);
1814 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1816 /* Calculate temporary vectorial force */
1817 tx = _mm_mul_pd(fscal,dx33);
1818 ty = _mm_mul_pd(fscal,dy33);
1819 tz = _mm_mul_pd(fscal,dz33);
1821 /* Update vectorial force */
1822 fix3 = _mm_add_pd(fix3,tx);
1823 fiy3 = _mm_add_pd(fiy3,ty);
1824 fiz3 = _mm_add_pd(fiz3,tz);
1826 fjx3 = _mm_add_pd(fjx3,tx);
1827 fjy3 = _mm_add_pd(fjy3,ty);
1828 fjz3 = _mm_add_pd(fjz3,tz);
1830 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1832 /* Inner loop uses 273 flops */
1835 /* End of innermost loop */
1837 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1838 f+i_coord_offset,fshift+i_shift_offset);
1840 /* Increment number of inner iterations */
1841 inneriter += j_index_end - j_index_start;
1843 /* Outer loop uses 24 flops */
1846 /* Increment number of outer iterations */
1849 /* Update outer/inner flops */
1851 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);