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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sse4_1_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sse4_1_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B;
93 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B;
95 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B;
97 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
102 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
105 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
106 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
107 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
108 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
111 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
114 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
115 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
116 __m128d dummy_mask,cutoff_mask;
117 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
118 __m128d one = _mm_set1_pd(1.0);
119 __m128d two = _mm_set1_pd(2.0);
125 jindex = nlist->jindex;
127 shiftidx = nlist->shift;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm_set1_pd(fr->epsfac);
132 charge = mdatoms->chargeA;
133 nvdwtype = fr->ntype;
135 vdwtype = mdatoms->typeA;
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[0];
139 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
140 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
141 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
142 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
144 jq1 = _mm_set1_pd(charge[inr+1]);
145 jq2 = _mm_set1_pd(charge[inr+2]);
146 jq3 = _mm_set1_pd(charge[inr+3]);
147 vdwjidx0A = 2*vdwtype[inr+0];
148 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
149 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
150 qq11 = _mm_mul_pd(iq1,jq1);
151 qq12 = _mm_mul_pd(iq1,jq2);
152 qq13 = _mm_mul_pd(iq1,jq3);
153 qq21 = _mm_mul_pd(iq2,jq1);
154 qq22 = _mm_mul_pd(iq2,jq2);
155 qq23 = _mm_mul_pd(iq2,jq3);
156 qq31 = _mm_mul_pd(iq3,jq1);
157 qq32 = _mm_mul_pd(iq3,jq2);
158 qq33 = _mm_mul_pd(iq3,jq3);
160 /* Avoid stupid compiler warnings */
168 /* Start outer loop over neighborlists */
169 for(iidx=0; iidx<nri; iidx++)
171 /* Load shift vector for this list */
172 i_shift_offset = DIM*shiftidx[iidx];
174 /* Load limits for loop over neighbors */
175 j_index_start = jindex[iidx];
176 j_index_end = jindex[iidx+1];
178 /* Get outer coordinate index */
180 i_coord_offset = DIM*inr;
182 /* Load i particle coords and add shift vector */
183 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
184 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
186 fix0 = _mm_setzero_pd();
187 fiy0 = _mm_setzero_pd();
188 fiz0 = _mm_setzero_pd();
189 fix1 = _mm_setzero_pd();
190 fiy1 = _mm_setzero_pd();
191 fiz1 = _mm_setzero_pd();
192 fix2 = _mm_setzero_pd();
193 fiy2 = _mm_setzero_pd();
194 fiz2 = _mm_setzero_pd();
195 fix3 = _mm_setzero_pd();
196 fiy3 = _mm_setzero_pd();
197 fiz3 = _mm_setzero_pd();
199 /* Reset potential sums */
200 velecsum = _mm_setzero_pd();
201 vvdwsum = _mm_setzero_pd();
203 /* Start inner kernel loop */
204 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
207 /* Get j neighbor index, and coordinate index */
210 j_coord_offsetA = DIM*jnrA;
211 j_coord_offsetB = DIM*jnrB;
213 /* load j atom coordinates */
214 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
215 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
216 &jy2,&jz2,&jx3,&jy3,&jz3);
218 /* Calculate displacement vector */
219 dx00 = _mm_sub_pd(ix0,jx0);
220 dy00 = _mm_sub_pd(iy0,jy0);
221 dz00 = _mm_sub_pd(iz0,jz0);
222 dx11 = _mm_sub_pd(ix1,jx1);
223 dy11 = _mm_sub_pd(iy1,jy1);
224 dz11 = _mm_sub_pd(iz1,jz1);
225 dx12 = _mm_sub_pd(ix1,jx2);
226 dy12 = _mm_sub_pd(iy1,jy2);
227 dz12 = _mm_sub_pd(iz1,jz2);
228 dx13 = _mm_sub_pd(ix1,jx3);
229 dy13 = _mm_sub_pd(iy1,jy3);
230 dz13 = _mm_sub_pd(iz1,jz3);
231 dx21 = _mm_sub_pd(ix2,jx1);
232 dy21 = _mm_sub_pd(iy2,jy1);
233 dz21 = _mm_sub_pd(iz2,jz1);
234 dx22 = _mm_sub_pd(ix2,jx2);
235 dy22 = _mm_sub_pd(iy2,jy2);
236 dz22 = _mm_sub_pd(iz2,jz2);
237 dx23 = _mm_sub_pd(ix2,jx3);
238 dy23 = _mm_sub_pd(iy2,jy3);
239 dz23 = _mm_sub_pd(iz2,jz3);
240 dx31 = _mm_sub_pd(ix3,jx1);
241 dy31 = _mm_sub_pd(iy3,jy1);
242 dz31 = _mm_sub_pd(iz3,jz1);
243 dx32 = _mm_sub_pd(ix3,jx2);
244 dy32 = _mm_sub_pd(iy3,jy2);
245 dz32 = _mm_sub_pd(iz3,jz2);
246 dx33 = _mm_sub_pd(ix3,jx3);
247 dy33 = _mm_sub_pd(iy3,jy3);
248 dz33 = _mm_sub_pd(iz3,jz3);
250 /* Calculate squared distance and things based on it */
251 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
252 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
253 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
254 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
255 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
256 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
257 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
258 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
259 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
260 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
262 rinv11 = gmx_mm_invsqrt_pd(rsq11);
263 rinv12 = gmx_mm_invsqrt_pd(rsq12);
264 rinv13 = gmx_mm_invsqrt_pd(rsq13);
265 rinv21 = gmx_mm_invsqrt_pd(rsq21);
266 rinv22 = gmx_mm_invsqrt_pd(rsq22);
267 rinv23 = gmx_mm_invsqrt_pd(rsq23);
268 rinv31 = gmx_mm_invsqrt_pd(rsq31);
269 rinv32 = gmx_mm_invsqrt_pd(rsq32);
270 rinv33 = gmx_mm_invsqrt_pd(rsq33);
272 rinvsq00 = gmx_mm_inv_pd(rsq00);
273 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
274 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
275 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
276 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
277 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
278 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
279 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
280 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
281 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
283 fjx0 = _mm_setzero_pd();
284 fjy0 = _mm_setzero_pd();
285 fjz0 = _mm_setzero_pd();
286 fjx1 = _mm_setzero_pd();
287 fjy1 = _mm_setzero_pd();
288 fjz1 = _mm_setzero_pd();
289 fjx2 = _mm_setzero_pd();
290 fjy2 = _mm_setzero_pd();
291 fjz2 = _mm_setzero_pd();
292 fjx3 = _mm_setzero_pd();
293 fjy3 = _mm_setzero_pd();
294 fjz3 = _mm_setzero_pd();
296 /**************************
297 * CALCULATE INTERACTIONS *
298 **************************/
300 /* LENNARD-JONES DISPERSION/REPULSION */
302 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
303 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
304 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
305 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
306 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
308 /* Update potential sum for this i atom from the interaction with this j atom. */
309 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
313 /* Calculate temporary vectorial force */
314 tx = _mm_mul_pd(fscal,dx00);
315 ty = _mm_mul_pd(fscal,dy00);
316 tz = _mm_mul_pd(fscal,dz00);
318 /* Update vectorial force */
319 fix0 = _mm_add_pd(fix0,tx);
320 fiy0 = _mm_add_pd(fiy0,ty);
321 fiz0 = _mm_add_pd(fiz0,tz);
323 fjx0 = _mm_add_pd(fjx0,tx);
324 fjy0 = _mm_add_pd(fjy0,ty);
325 fjz0 = _mm_add_pd(fjz0,tz);
327 /**************************
328 * CALCULATE INTERACTIONS *
329 **************************/
331 /* COULOMB ELECTROSTATICS */
332 velec = _mm_mul_pd(qq11,rinv11);
333 felec = _mm_mul_pd(velec,rinvsq11);
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 velecsum = _mm_add_pd(velecsum,velec);
340 /* Calculate temporary vectorial force */
341 tx = _mm_mul_pd(fscal,dx11);
342 ty = _mm_mul_pd(fscal,dy11);
343 tz = _mm_mul_pd(fscal,dz11);
345 /* Update vectorial force */
346 fix1 = _mm_add_pd(fix1,tx);
347 fiy1 = _mm_add_pd(fiy1,ty);
348 fiz1 = _mm_add_pd(fiz1,tz);
350 fjx1 = _mm_add_pd(fjx1,tx);
351 fjy1 = _mm_add_pd(fjy1,ty);
352 fjz1 = _mm_add_pd(fjz1,tz);
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 /* COULOMB ELECTROSTATICS */
359 velec = _mm_mul_pd(qq12,rinv12);
360 felec = _mm_mul_pd(velec,rinvsq12);
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velecsum = _mm_add_pd(velecsum,velec);
367 /* Calculate temporary vectorial force */
368 tx = _mm_mul_pd(fscal,dx12);
369 ty = _mm_mul_pd(fscal,dy12);
370 tz = _mm_mul_pd(fscal,dz12);
372 /* Update vectorial force */
373 fix1 = _mm_add_pd(fix1,tx);
374 fiy1 = _mm_add_pd(fiy1,ty);
375 fiz1 = _mm_add_pd(fiz1,tz);
377 fjx2 = _mm_add_pd(fjx2,tx);
378 fjy2 = _mm_add_pd(fjy2,ty);
379 fjz2 = _mm_add_pd(fjz2,tz);
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
385 /* COULOMB ELECTROSTATICS */
386 velec = _mm_mul_pd(qq13,rinv13);
387 felec = _mm_mul_pd(velec,rinvsq13);
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velecsum = _mm_add_pd(velecsum,velec);
394 /* Calculate temporary vectorial force */
395 tx = _mm_mul_pd(fscal,dx13);
396 ty = _mm_mul_pd(fscal,dy13);
397 tz = _mm_mul_pd(fscal,dz13);
399 /* Update vectorial force */
400 fix1 = _mm_add_pd(fix1,tx);
401 fiy1 = _mm_add_pd(fiy1,ty);
402 fiz1 = _mm_add_pd(fiz1,tz);
404 fjx3 = _mm_add_pd(fjx3,tx);
405 fjy3 = _mm_add_pd(fjy3,ty);
406 fjz3 = _mm_add_pd(fjz3,tz);
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 /* COULOMB ELECTROSTATICS */
413 velec = _mm_mul_pd(qq21,rinv21);
414 felec = _mm_mul_pd(velec,rinvsq21);
416 /* Update potential sum for this i atom from the interaction with this j atom. */
417 velecsum = _mm_add_pd(velecsum,velec);
421 /* Calculate temporary vectorial force */
422 tx = _mm_mul_pd(fscal,dx21);
423 ty = _mm_mul_pd(fscal,dy21);
424 tz = _mm_mul_pd(fscal,dz21);
426 /* Update vectorial force */
427 fix2 = _mm_add_pd(fix2,tx);
428 fiy2 = _mm_add_pd(fiy2,ty);
429 fiz2 = _mm_add_pd(fiz2,tz);
431 fjx1 = _mm_add_pd(fjx1,tx);
432 fjy1 = _mm_add_pd(fjy1,ty);
433 fjz1 = _mm_add_pd(fjz1,tz);
435 /**************************
436 * CALCULATE INTERACTIONS *
437 **************************/
439 /* COULOMB ELECTROSTATICS */
440 velec = _mm_mul_pd(qq22,rinv22);
441 felec = _mm_mul_pd(velec,rinvsq22);
443 /* Update potential sum for this i atom from the interaction with this j atom. */
444 velecsum = _mm_add_pd(velecsum,velec);
448 /* Calculate temporary vectorial force */
449 tx = _mm_mul_pd(fscal,dx22);
450 ty = _mm_mul_pd(fscal,dy22);
451 tz = _mm_mul_pd(fscal,dz22);
453 /* Update vectorial force */
454 fix2 = _mm_add_pd(fix2,tx);
455 fiy2 = _mm_add_pd(fiy2,ty);
456 fiz2 = _mm_add_pd(fiz2,tz);
458 fjx2 = _mm_add_pd(fjx2,tx);
459 fjy2 = _mm_add_pd(fjy2,ty);
460 fjz2 = _mm_add_pd(fjz2,tz);
462 /**************************
463 * CALCULATE INTERACTIONS *
464 **************************/
466 /* COULOMB ELECTROSTATICS */
467 velec = _mm_mul_pd(qq23,rinv23);
468 felec = _mm_mul_pd(velec,rinvsq23);
470 /* Update potential sum for this i atom from the interaction with this j atom. */
471 velecsum = _mm_add_pd(velecsum,velec);
475 /* Calculate temporary vectorial force */
476 tx = _mm_mul_pd(fscal,dx23);
477 ty = _mm_mul_pd(fscal,dy23);
478 tz = _mm_mul_pd(fscal,dz23);
480 /* Update vectorial force */
481 fix2 = _mm_add_pd(fix2,tx);
482 fiy2 = _mm_add_pd(fiy2,ty);
483 fiz2 = _mm_add_pd(fiz2,tz);
485 fjx3 = _mm_add_pd(fjx3,tx);
486 fjy3 = _mm_add_pd(fjy3,ty);
487 fjz3 = _mm_add_pd(fjz3,tz);
489 /**************************
490 * CALCULATE INTERACTIONS *
491 **************************/
493 /* COULOMB ELECTROSTATICS */
494 velec = _mm_mul_pd(qq31,rinv31);
495 felec = _mm_mul_pd(velec,rinvsq31);
497 /* Update potential sum for this i atom from the interaction with this j atom. */
498 velecsum = _mm_add_pd(velecsum,velec);
502 /* Calculate temporary vectorial force */
503 tx = _mm_mul_pd(fscal,dx31);
504 ty = _mm_mul_pd(fscal,dy31);
505 tz = _mm_mul_pd(fscal,dz31);
507 /* Update vectorial force */
508 fix3 = _mm_add_pd(fix3,tx);
509 fiy3 = _mm_add_pd(fiy3,ty);
510 fiz3 = _mm_add_pd(fiz3,tz);
512 fjx1 = _mm_add_pd(fjx1,tx);
513 fjy1 = _mm_add_pd(fjy1,ty);
514 fjz1 = _mm_add_pd(fjz1,tz);
516 /**************************
517 * CALCULATE INTERACTIONS *
518 **************************/
520 /* COULOMB ELECTROSTATICS */
521 velec = _mm_mul_pd(qq32,rinv32);
522 felec = _mm_mul_pd(velec,rinvsq32);
524 /* Update potential sum for this i atom from the interaction with this j atom. */
525 velecsum = _mm_add_pd(velecsum,velec);
529 /* Calculate temporary vectorial force */
530 tx = _mm_mul_pd(fscal,dx32);
531 ty = _mm_mul_pd(fscal,dy32);
532 tz = _mm_mul_pd(fscal,dz32);
534 /* Update vectorial force */
535 fix3 = _mm_add_pd(fix3,tx);
536 fiy3 = _mm_add_pd(fiy3,ty);
537 fiz3 = _mm_add_pd(fiz3,tz);
539 fjx2 = _mm_add_pd(fjx2,tx);
540 fjy2 = _mm_add_pd(fjy2,ty);
541 fjz2 = _mm_add_pd(fjz2,tz);
543 /**************************
544 * CALCULATE INTERACTIONS *
545 **************************/
547 /* COULOMB ELECTROSTATICS */
548 velec = _mm_mul_pd(qq33,rinv33);
549 felec = _mm_mul_pd(velec,rinvsq33);
551 /* Update potential sum for this i atom from the interaction with this j atom. */
552 velecsum = _mm_add_pd(velecsum,velec);
556 /* Calculate temporary vectorial force */
557 tx = _mm_mul_pd(fscal,dx33);
558 ty = _mm_mul_pd(fscal,dy33);
559 tz = _mm_mul_pd(fscal,dz33);
561 /* Update vectorial force */
562 fix3 = _mm_add_pd(fix3,tx);
563 fiy3 = _mm_add_pd(fiy3,ty);
564 fiz3 = _mm_add_pd(fiz3,tz);
566 fjx3 = _mm_add_pd(fjx3,tx);
567 fjy3 = _mm_add_pd(fjy3,ty);
568 fjz3 = _mm_add_pd(fjz3,tz);
570 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);
572 /* Inner loop uses 287 flops */
579 j_coord_offsetA = DIM*jnrA;
581 /* load j atom coordinates */
582 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
583 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
584 &jy2,&jz2,&jx3,&jy3,&jz3);
586 /* Calculate displacement vector */
587 dx00 = _mm_sub_pd(ix0,jx0);
588 dy00 = _mm_sub_pd(iy0,jy0);
589 dz00 = _mm_sub_pd(iz0,jz0);
590 dx11 = _mm_sub_pd(ix1,jx1);
591 dy11 = _mm_sub_pd(iy1,jy1);
592 dz11 = _mm_sub_pd(iz1,jz1);
593 dx12 = _mm_sub_pd(ix1,jx2);
594 dy12 = _mm_sub_pd(iy1,jy2);
595 dz12 = _mm_sub_pd(iz1,jz2);
596 dx13 = _mm_sub_pd(ix1,jx3);
597 dy13 = _mm_sub_pd(iy1,jy3);
598 dz13 = _mm_sub_pd(iz1,jz3);
599 dx21 = _mm_sub_pd(ix2,jx1);
600 dy21 = _mm_sub_pd(iy2,jy1);
601 dz21 = _mm_sub_pd(iz2,jz1);
602 dx22 = _mm_sub_pd(ix2,jx2);
603 dy22 = _mm_sub_pd(iy2,jy2);
604 dz22 = _mm_sub_pd(iz2,jz2);
605 dx23 = _mm_sub_pd(ix2,jx3);
606 dy23 = _mm_sub_pd(iy2,jy3);
607 dz23 = _mm_sub_pd(iz2,jz3);
608 dx31 = _mm_sub_pd(ix3,jx1);
609 dy31 = _mm_sub_pd(iy3,jy1);
610 dz31 = _mm_sub_pd(iz3,jz1);
611 dx32 = _mm_sub_pd(ix3,jx2);
612 dy32 = _mm_sub_pd(iy3,jy2);
613 dz32 = _mm_sub_pd(iz3,jz2);
614 dx33 = _mm_sub_pd(ix3,jx3);
615 dy33 = _mm_sub_pd(iy3,jy3);
616 dz33 = _mm_sub_pd(iz3,jz3);
618 /* Calculate squared distance and things based on it */
619 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
620 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
621 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
622 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
623 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
624 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
625 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
626 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
627 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
628 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
630 rinv11 = gmx_mm_invsqrt_pd(rsq11);
631 rinv12 = gmx_mm_invsqrt_pd(rsq12);
632 rinv13 = gmx_mm_invsqrt_pd(rsq13);
633 rinv21 = gmx_mm_invsqrt_pd(rsq21);
634 rinv22 = gmx_mm_invsqrt_pd(rsq22);
635 rinv23 = gmx_mm_invsqrt_pd(rsq23);
636 rinv31 = gmx_mm_invsqrt_pd(rsq31);
637 rinv32 = gmx_mm_invsqrt_pd(rsq32);
638 rinv33 = gmx_mm_invsqrt_pd(rsq33);
640 rinvsq00 = gmx_mm_inv_pd(rsq00);
641 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
642 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
643 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
644 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
645 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
646 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
647 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
648 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
649 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
651 fjx0 = _mm_setzero_pd();
652 fjy0 = _mm_setzero_pd();
653 fjz0 = _mm_setzero_pd();
654 fjx1 = _mm_setzero_pd();
655 fjy1 = _mm_setzero_pd();
656 fjz1 = _mm_setzero_pd();
657 fjx2 = _mm_setzero_pd();
658 fjy2 = _mm_setzero_pd();
659 fjz2 = _mm_setzero_pd();
660 fjx3 = _mm_setzero_pd();
661 fjy3 = _mm_setzero_pd();
662 fjz3 = _mm_setzero_pd();
664 /**************************
665 * CALCULATE INTERACTIONS *
666 **************************/
668 /* LENNARD-JONES DISPERSION/REPULSION */
670 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
671 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
672 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
673 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
674 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
676 /* Update potential sum for this i atom from the interaction with this j atom. */
677 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
678 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
682 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
684 /* Calculate temporary vectorial force */
685 tx = _mm_mul_pd(fscal,dx00);
686 ty = _mm_mul_pd(fscal,dy00);
687 tz = _mm_mul_pd(fscal,dz00);
689 /* Update vectorial force */
690 fix0 = _mm_add_pd(fix0,tx);
691 fiy0 = _mm_add_pd(fiy0,ty);
692 fiz0 = _mm_add_pd(fiz0,tz);
694 fjx0 = _mm_add_pd(fjx0,tx);
695 fjy0 = _mm_add_pd(fjy0,ty);
696 fjz0 = _mm_add_pd(fjz0,tz);
698 /**************************
699 * CALCULATE INTERACTIONS *
700 **************************/
702 /* COULOMB ELECTROSTATICS */
703 velec = _mm_mul_pd(qq11,rinv11);
704 felec = _mm_mul_pd(velec,rinvsq11);
706 /* Update potential sum for this i atom from the interaction with this j atom. */
707 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
708 velecsum = _mm_add_pd(velecsum,velec);
712 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
714 /* Calculate temporary vectorial force */
715 tx = _mm_mul_pd(fscal,dx11);
716 ty = _mm_mul_pd(fscal,dy11);
717 tz = _mm_mul_pd(fscal,dz11);
719 /* Update vectorial force */
720 fix1 = _mm_add_pd(fix1,tx);
721 fiy1 = _mm_add_pd(fiy1,ty);
722 fiz1 = _mm_add_pd(fiz1,tz);
724 fjx1 = _mm_add_pd(fjx1,tx);
725 fjy1 = _mm_add_pd(fjy1,ty);
726 fjz1 = _mm_add_pd(fjz1,tz);
728 /**************************
729 * CALCULATE INTERACTIONS *
730 **************************/
732 /* COULOMB ELECTROSTATICS */
733 velec = _mm_mul_pd(qq12,rinv12);
734 felec = _mm_mul_pd(velec,rinvsq12);
736 /* Update potential sum for this i atom from the interaction with this j atom. */
737 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
738 velecsum = _mm_add_pd(velecsum,velec);
742 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
744 /* Calculate temporary vectorial force */
745 tx = _mm_mul_pd(fscal,dx12);
746 ty = _mm_mul_pd(fscal,dy12);
747 tz = _mm_mul_pd(fscal,dz12);
749 /* Update vectorial force */
750 fix1 = _mm_add_pd(fix1,tx);
751 fiy1 = _mm_add_pd(fiy1,ty);
752 fiz1 = _mm_add_pd(fiz1,tz);
754 fjx2 = _mm_add_pd(fjx2,tx);
755 fjy2 = _mm_add_pd(fjy2,ty);
756 fjz2 = _mm_add_pd(fjz2,tz);
758 /**************************
759 * CALCULATE INTERACTIONS *
760 **************************/
762 /* COULOMB ELECTROSTATICS */
763 velec = _mm_mul_pd(qq13,rinv13);
764 felec = _mm_mul_pd(velec,rinvsq13);
766 /* Update potential sum for this i atom from the interaction with this j atom. */
767 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
768 velecsum = _mm_add_pd(velecsum,velec);
772 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
774 /* Calculate temporary vectorial force */
775 tx = _mm_mul_pd(fscal,dx13);
776 ty = _mm_mul_pd(fscal,dy13);
777 tz = _mm_mul_pd(fscal,dz13);
779 /* Update vectorial force */
780 fix1 = _mm_add_pd(fix1,tx);
781 fiy1 = _mm_add_pd(fiy1,ty);
782 fiz1 = _mm_add_pd(fiz1,tz);
784 fjx3 = _mm_add_pd(fjx3,tx);
785 fjy3 = _mm_add_pd(fjy3,ty);
786 fjz3 = _mm_add_pd(fjz3,tz);
788 /**************************
789 * CALCULATE INTERACTIONS *
790 **************************/
792 /* COULOMB ELECTROSTATICS */
793 velec = _mm_mul_pd(qq21,rinv21);
794 felec = _mm_mul_pd(velec,rinvsq21);
796 /* Update potential sum for this i atom from the interaction with this j atom. */
797 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
798 velecsum = _mm_add_pd(velecsum,velec);
802 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
804 /* Calculate temporary vectorial force */
805 tx = _mm_mul_pd(fscal,dx21);
806 ty = _mm_mul_pd(fscal,dy21);
807 tz = _mm_mul_pd(fscal,dz21);
809 /* Update vectorial force */
810 fix2 = _mm_add_pd(fix2,tx);
811 fiy2 = _mm_add_pd(fiy2,ty);
812 fiz2 = _mm_add_pd(fiz2,tz);
814 fjx1 = _mm_add_pd(fjx1,tx);
815 fjy1 = _mm_add_pd(fjy1,ty);
816 fjz1 = _mm_add_pd(fjz1,tz);
818 /**************************
819 * CALCULATE INTERACTIONS *
820 **************************/
822 /* COULOMB ELECTROSTATICS */
823 velec = _mm_mul_pd(qq22,rinv22);
824 felec = _mm_mul_pd(velec,rinvsq22);
826 /* Update potential sum for this i atom from the interaction with this j atom. */
827 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
828 velecsum = _mm_add_pd(velecsum,velec);
832 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
834 /* Calculate temporary vectorial force */
835 tx = _mm_mul_pd(fscal,dx22);
836 ty = _mm_mul_pd(fscal,dy22);
837 tz = _mm_mul_pd(fscal,dz22);
839 /* Update vectorial force */
840 fix2 = _mm_add_pd(fix2,tx);
841 fiy2 = _mm_add_pd(fiy2,ty);
842 fiz2 = _mm_add_pd(fiz2,tz);
844 fjx2 = _mm_add_pd(fjx2,tx);
845 fjy2 = _mm_add_pd(fjy2,ty);
846 fjz2 = _mm_add_pd(fjz2,tz);
848 /**************************
849 * CALCULATE INTERACTIONS *
850 **************************/
852 /* COULOMB ELECTROSTATICS */
853 velec = _mm_mul_pd(qq23,rinv23);
854 felec = _mm_mul_pd(velec,rinvsq23);
856 /* Update potential sum for this i atom from the interaction with this j atom. */
857 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
858 velecsum = _mm_add_pd(velecsum,velec);
862 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
864 /* Calculate temporary vectorial force */
865 tx = _mm_mul_pd(fscal,dx23);
866 ty = _mm_mul_pd(fscal,dy23);
867 tz = _mm_mul_pd(fscal,dz23);
869 /* Update vectorial force */
870 fix2 = _mm_add_pd(fix2,tx);
871 fiy2 = _mm_add_pd(fiy2,ty);
872 fiz2 = _mm_add_pd(fiz2,tz);
874 fjx3 = _mm_add_pd(fjx3,tx);
875 fjy3 = _mm_add_pd(fjy3,ty);
876 fjz3 = _mm_add_pd(fjz3,tz);
878 /**************************
879 * CALCULATE INTERACTIONS *
880 **************************/
882 /* COULOMB ELECTROSTATICS */
883 velec = _mm_mul_pd(qq31,rinv31);
884 felec = _mm_mul_pd(velec,rinvsq31);
886 /* Update potential sum for this i atom from the interaction with this j atom. */
887 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
888 velecsum = _mm_add_pd(velecsum,velec);
892 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
894 /* Calculate temporary vectorial force */
895 tx = _mm_mul_pd(fscal,dx31);
896 ty = _mm_mul_pd(fscal,dy31);
897 tz = _mm_mul_pd(fscal,dz31);
899 /* Update vectorial force */
900 fix3 = _mm_add_pd(fix3,tx);
901 fiy3 = _mm_add_pd(fiy3,ty);
902 fiz3 = _mm_add_pd(fiz3,tz);
904 fjx1 = _mm_add_pd(fjx1,tx);
905 fjy1 = _mm_add_pd(fjy1,ty);
906 fjz1 = _mm_add_pd(fjz1,tz);
908 /**************************
909 * CALCULATE INTERACTIONS *
910 **************************/
912 /* COULOMB ELECTROSTATICS */
913 velec = _mm_mul_pd(qq32,rinv32);
914 felec = _mm_mul_pd(velec,rinvsq32);
916 /* Update potential sum for this i atom from the interaction with this j atom. */
917 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
918 velecsum = _mm_add_pd(velecsum,velec);
922 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
924 /* Calculate temporary vectorial force */
925 tx = _mm_mul_pd(fscal,dx32);
926 ty = _mm_mul_pd(fscal,dy32);
927 tz = _mm_mul_pd(fscal,dz32);
929 /* Update vectorial force */
930 fix3 = _mm_add_pd(fix3,tx);
931 fiy3 = _mm_add_pd(fiy3,ty);
932 fiz3 = _mm_add_pd(fiz3,tz);
934 fjx2 = _mm_add_pd(fjx2,tx);
935 fjy2 = _mm_add_pd(fjy2,ty);
936 fjz2 = _mm_add_pd(fjz2,tz);
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
942 /* COULOMB ELECTROSTATICS */
943 velec = _mm_mul_pd(qq33,rinv33);
944 felec = _mm_mul_pd(velec,rinvsq33);
946 /* Update potential sum for this i atom from the interaction with this j atom. */
947 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
948 velecsum = _mm_add_pd(velecsum,velec);
952 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
954 /* Calculate temporary vectorial force */
955 tx = _mm_mul_pd(fscal,dx33);
956 ty = _mm_mul_pd(fscal,dy33);
957 tz = _mm_mul_pd(fscal,dz33);
959 /* Update vectorial force */
960 fix3 = _mm_add_pd(fix3,tx);
961 fiy3 = _mm_add_pd(fiy3,ty);
962 fiz3 = _mm_add_pd(fiz3,tz);
964 fjx3 = _mm_add_pd(fjx3,tx);
965 fjy3 = _mm_add_pd(fjy3,ty);
966 fjz3 = _mm_add_pd(fjz3,tz);
968 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
970 /* Inner loop uses 287 flops */
973 /* End of innermost loop */
975 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
976 f+i_coord_offset,fshift+i_shift_offset);
979 /* Update potential energies */
980 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
981 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
983 /* Increment number of inner iterations */
984 inneriter += j_index_end - j_index_start;
986 /* Outer loop uses 26 flops */
989 /* Increment number of outer iterations */
992 /* Update outer/inner flops */
994 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*287);
997 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse4_1_double
998 * Electrostatics interaction: Coulomb
999 * VdW interaction: LennardJones
1000 * Geometry: Water4-Water4
1001 * Calculate force/pot: Force
1004 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse4_1_double
1005 (t_nblist * gmx_restrict nlist,
1006 rvec * gmx_restrict xx,
1007 rvec * gmx_restrict ff,
1008 t_forcerec * gmx_restrict fr,
1009 t_mdatoms * gmx_restrict mdatoms,
1010 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1011 t_nrnb * gmx_restrict nrnb)
1013 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1014 * just 0 for non-waters.
1015 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1016 * jnr indices corresponding to data put in the four positions in the SIMD register.
1018 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1019 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1021 int j_coord_offsetA,j_coord_offsetB;
1022 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1023 real rcutoff_scalar;
1024 real *shiftvec,*fshift,*x,*f;
1025 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1027 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1029 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1031 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1033 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1034 int vdwjidx0A,vdwjidx0B;
1035 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1036 int vdwjidx1A,vdwjidx1B;
1037 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1038 int vdwjidx2A,vdwjidx2B;
1039 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1040 int vdwjidx3A,vdwjidx3B;
1041 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1042 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1043 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1044 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1045 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1046 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1047 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1048 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1049 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1050 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1051 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1052 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1055 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1058 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1059 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1060 __m128d dummy_mask,cutoff_mask;
1061 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1062 __m128d one = _mm_set1_pd(1.0);
1063 __m128d two = _mm_set1_pd(2.0);
1069 jindex = nlist->jindex;
1071 shiftidx = nlist->shift;
1073 shiftvec = fr->shift_vec[0];
1074 fshift = fr->fshift[0];
1075 facel = _mm_set1_pd(fr->epsfac);
1076 charge = mdatoms->chargeA;
1077 nvdwtype = fr->ntype;
1078 vdwparam = fr->nbfp;
1079 vdwtype = mdatoms->typeA;
1081 /* Setup water-specific parameters */
1082 inr = nlist->iinr[0];
1083 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1084 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1085 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1086 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1088 jq1 = _mm_set1_pd(charge[inr+1]);
1089 jq2 = _mm_set1_pd(charge[inr+2]);
1090 jq3 = _mm_set1_pd(charge[inr+3]);
1091 vdwjidx0A = 2*vdwtype[inr+0];
1092 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1093 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1094 qq11 = _mm_mul_pd(iq1,jq1);
1095 qq12 = _mm_mul_pd(iq1,jq2);
1096 qq13 = _mm_mul_pd(iq1,jq3);
1097 qq21 = _mm_mul_pd(iq2,jq1);
1098 qq22 = _mm_mul_pd(iq2,jq2);
1099 qq23 = _mm_mul_pd(iq2,jq3);
1100 qq31 = _mm_mul_pd(iq3,jq1);
1101 qq32 = _mm_mul_pd(iq3,jq2);
1102 qq33 = _mm_mul_pd(iq3,jq3);
1104 /* Avoid stupid compiler warnings */
1106 j_coord_offsetA = 0;
1107 j_coord_offsetB = 0;
1112 /* Start outer loop over neighborlists */
1113 for(iidx=0; iidx<nri; iidx++)
1115 /* Load shift vector for this list */
1116 i_shift_offset = DIM*shiftidx[iidx];
1118 /* Load limits for loop over neighbors */
1119 j_index_start = jindex[iidx];
1120 j_index_end = jindex[iidx+1];
1122 /* Get outer coordinate index */
1124 i_coord_offset = DIM*inr;
1126 /* Load i particle coords and add shift vector */
1127 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1128 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1130 fix0 = _mm_setzero_pd();
1131 fiy0 = _mm_setzero_pd();
1132 fiz0 = _mm_setzero_pd();
1133 fix1 = _mm_setzero_pd();
1134 fiy1 = _mm_setzero_pd();
1135 fiz1 = _mm_setzero_pd();
1136 fix2 = _mm_setzero_pd();
1137 fiy2 = _mm_setzero_pd();
1138 fiz2 = _mm_setzero_pd();
1139 fix3 = _mm_setzero_pd();
1140 fiy3 = _mm_setzero_pd();
1141 fiz3 = _mm_setzero_pd();
1143 /* Start inner kernel loop */
1144 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1147 /* Get j neighbor index, and coordinate index */
1149 jnrB = jjnr[jidx+1];
1150 j_coord_offsetA = DIM*jnrA;
1151 j_coord_offsetB = DIM*jnrB;
1153 /* load j atom coordinates */
1154 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1155 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1156 &jy2,&jz2,&jx3,&jy3,&jz3);
1158 /* Calculate displacement vector */
1159 dx00 = _mm_sub_pd(ix0,jx0);
1160 dy00 = _mm_sub_pd(iy0,jy0);
1161 dz00 = _mm_sub_pd(iz0,jz0);
1162 dx11 = _mm_sub_pd(ix1,jx1);
1163 dy11 = _mm_sub_pd(iy1,jy1);
1164 dz11 = _mm_sub_pd(iz1,jz1);
1165 dx12 = _mm_sub_pd(ix1,jx2);
1166 dy12 = _mm_sub_pd(iy1,jy2);
1167 dz12 = _mm_sub_pd(iz1,jz2);
1168 dx13 = _mm_sub_pd(ix1,jx3);
1169 dy13 = _mm_sub_pd(iy1,jy3);
1170 dz13 = _mm_sub_pd(iz1,jz3);
1171 dx21 = _mm_sub_pd(ix2,jx1);
1172 dy21 = _mm_sub_pd(iy2,jy1);
1173 dz21 = _mm_sub_pd(iz2,jz1);
1174 dx22 = _mm_sub_pd(ix2,jx2);
1175 dy22 = _mm_sub_pd(iy2,jy2);
1176 dz22 = _mm_sub_pd(iz2,jz2);
1177 dx23 = _mm_sub_pd(ix2,jx3);
1178 dy23 = _mm_sub_pd(iy2,jy3);
1179 dz23 = _mm_sub_pd(iz2,jz3);
1180 dx31 = _mm_sub_pd(ix3,jx1);
1181 dy31 = _mm_sub_pd(iy3,jy1);
1182 dz31 = _mm_sub_pd(iz3,jz1);
1183 dx32 = _mm_sub_pd(ix3,jx2);
1184 dy32 = _mm_sub_pd(iy3,jy2);
1185 dz32 = _mm_sub_pd(iz3,jz2);
1186 dx33 = _mm_sub_pd(ix3,jx3);
1187 dy33 = _mm_sub_pd(iy3,jy3);
1188 dz33 = _mm_sub_pd(iz3,jz3);
1190 /* Calculate squared distance and things based on it */
1191 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1192 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1193 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1194 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1195 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1196 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1197 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1198 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1199 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1200 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1202 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1203 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1204 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1205 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1206 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1207 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1208 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1209 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1210 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1212 rinvsq00 = gmx_mm_inv_pd(rsq00);
1213 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1214 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1215 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1216 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1217 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1218 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1219 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1220 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1221 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1223 fjx0 = _mm_setzero_pd();
1224 fjy0 = _mm_setzero_pd();
1225 fjz0 = _mm_setzero_pd();
1226 fjx1 = _mm_setzero_pd();
1227 fjy1 = _mm_setzero_pd();
1228 fjz1 = _mm_setzero_pd();
1229 fjx2 = _mm_setzero_pd();
1230 fjy2 = _mm_setzero_pd();
1231 fjz2 = _mm_setzero_pd();
1232 fjx3 = _mm_setzero_pd();
1233 fjy3 = _mm_setzero_pd();
1234 fjz3 = _mm_setzero_pd();
1236 /**************************
1237 * CALCULATE INTERACTIONS *
1238 **************************/
1240 /* LENNARD-JONES DISPERSION/REPULSION */
1242 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1243 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1247 /* Calculate temporary vectorial force */
1248 tx = _mm_mul_pd(fscal,dx00);
1249 ty = _mm_mul_pd(fscal,dy00);
1250 tz = _mm_mul_pd(fscal,dz00);
1252 /* Update vectorial force */
1253 fix0 = _mm_add_pd(fix0,tx);
1254 fiy0 = _mm_add_pd(fiy0,ty);
1255 fiz0 = _mm_add_pd(fiz0,tz);
1257 fjx0 = _mm_add_pd(fjx0,tx);
1258 fjy0 = _mm_add_pd(fjy0,ty);
1259 fjz0 = _mm_add_pd(fjz0,tz);
1261 /**************************
1262 * CALCULATE INTERACTIONS *
1263 **************************/
1265 /* COULOMB ELECTROSTATICS */
1266 velec = _mm_mul_pd(qq11,rinv11);
1267 felec = _mm_mul_pd(velec,rinvsq11);
1271 /* Calculate temporary vectorial force */
1272 tx = _mm_mul_pd(fscal,dx11);
1273 ty = _mm_mul_pd(fscal,dy11);
1274 tz = _mm_mul_pd(fscal,dz11);
1276 /* Update vectorial force */
1277 fix1 = _mm_add_pd(fix1,tx);
1278 fiy1 = _mm_add_pd(fiy1,ty);
1279 fiz1 = _mm_add_pd(fiz1,tz);
1281 fjx1 = _mm_add_pd(fjx1,tx);
1282 fjy1 = _mm_add_pd(fjy1,ty);
1283 fjz1 = _mm_add_pd(fjz1,tz);
1285 /**************************
1286 * CALCULATE INTERACTIONS *
1287 **************************/
1289 /* COULOMB ELECTROSTATICS */
1290 velec = _mm_mul_pd(qq12,rinv12);
1291 felec = _mm_mul_pd(velec,rinvsq12);
1295 /* Calculate temporary vectorial force */
1296 tx = _mm_mul_pd(fscal,dx12);
1297 ty = _mm_mul_pd(fscal,dy12);
1298 tz = _mm_mul_pd(fscal,dz12);
1300 /* Update vectorial force */
1301 fix1 = _mm_add_pd(fix1,tx);
1302 fiy1 = _mm_add_pd(fiy1,ty);
1303 fiz1 = _mm_add_pd(fiz1,tz);
1305 fjx2 = _mm_add_pd(fjx2,tx);
1306 fjy2 = _mm_add_pd(fjy2,ty);
1307 fjz2 = _mm_add_pd(fjz2,tz);
1309 /**************************
1310 * CALCULATE INTERACTIONS *
1311 **************************/
1313 /* COULOMB ELECTROSTATICS */
1314 velec = _mm_mul_pd(qq13,rinv13);
1315 felec = _mm_mul_pd(velec,rinvsq13);
1319 /* Calculate temporary vectorial force */
1320 tx = _mm_mul_pd(fscal,dx13);
1321 ty = _mm_mul_pd(fscal,dy13);
1322 tz = _mm_mul_pd(fscal,dz13);
1324 /* Update vectorial force */
1325 fix1 = _mm_add_pd(fix1,tx);
1326 fiy1 = _mm_add_pd(fiy1,ty);
1327 fiz1 = _mm_add_pd(fiz1,tz);
1329 fjx3 = _mm_add_pd(fjx3,tx);
1330 fjy3 = _mm_add_pd(fjy3,ty);
1331 fjz3 = _mm_add_pd(fjz3,tz);
1333 /**************************
1334 * CALCULATE INTERACTIONS *
1335 **************************/
1337 /* COULOMB ELECTROSTATICS */
1338 velec = _mm_mul_pd(qq21,rinv21);
1339 felec = _mm_mul_pd(velec,rinvsq21);
1343 /* Calculate temporary vectorial force */
1344 tx = _mm_mul_pd(fscal,dx21);
1345 ty = _mm_mul_pd(fscal,dy21);
1346 tz = _mm_mul_pd(fscal,dz21);
1348 /* Update vectorial force */
1349 fix2 = _mm_add_pd(fix2,tx);
1350 fiy2 = _mm_add_pd(fiy2,ty);
1351 fiz2 = _mm_add_pd(fiz2,tz);
1353 fjx1 = _mm_add_pd(fjx1,tx);
1354 fjy1 = _mm_add_pd(fjy1,ty);
1355 fjz1 = _mm_add_pd(fjz1,tz);
1357 /**************************
1358 * CALCULATE INTERACTIONS *
1359 **************************/
1361 /* COULOMB ELECTROSTATICS */
1362 velec = _mm_mul_pd(qq22,rinv22);
1363 felec = _mm_mul_pd(velec,rinvsq22);
1367 /* Calculate temporary vectorial force */
1368 tx = _mm_mul_pd(fscal,dx22);
1369 ty = _mm_mul_pd(fscal,dy22);
1370 tz = _mm_mul_pd(fscal,dz22);
1372 /* Update vectorial force */
1373 fix2 = _mm_add_pd(fix2,tx);
1374 fiy2 = _mm_add_pd(fiy2,ty);
1375 fiz2 = _mm_add_pd(fiz2,tz);
1377 fjx2 = _mm_add_pd(fjx2,tx);
1378 fjy2 = _mm_add_pd(fjy2,ty);
1379 fjz2 = _mm_add_pd(fjz2,tz);
1381 /**************************
1382 * CALCULATE INTERACTIONS *
1383 **************************/
1385 /* COULOMB ELECTROSTATICS */
1386 velec = _mm_mul_pd(qq23,rinv23);
1387 felec = _mm_mul_pd(velec,rinvsq23);
1391 /* Calculate temporary vectorial force */
1392 tx = _mm_mul_pd(fscal,dx23);
1393 ty = _mm_mul_pd(fscal,dy23);
1394 tz = _mm_mul_pd(fscal,dz23);
1396 /* Update vectorial force */
1397 fix2 = _mm_add_pd(fix2,tx);
1398 fiy2 = _mm_add_pd(fiy2,ty);
1399 fiz2 = _mm_add_pd(fiz2,tz);
1401 fjx3 = _mm_add_pd(fjx3,tx);
1402 fjy3 = _mm_add_pd(fjy3,ty);
1403 fjz3 = _mm_add_pd(fjz3,tz);
1405 /**************************
1406 * CALCULATE INTERACTIONS *
1407 **************************/
1409 /* COULOMB ELECTROSTATICS */
1410 velec = _mm_mul_pd(qq31,rinv31);
1411 felec = _mm_mul_pd(velec,rinvsq31);
1415 /* Calculate temporary vectorial force */
1416 tx = _mm_mul_pd(fscal,dx31);
1417 ty = _mm_mul_pd(fscal,dy31);
1418 tz = _mm_mul_pd(fscal,dz31);
1420 /* Update vectorial force */
1421 fix3 = _mm_add_pd(fix3,tx);
1422 fiy3 = _mm_add_pd(fiy3,ty);
1423 fiz3 = _mm_add_pd(fiz3,tz);
1425 fjx1 = _mm_add_pd(fjx1,tx);
1426 fjy1 = _mm_add_pd(fjy1,ty);
1427 fjz1 = _mm_add_pd(fjz1,tz);
1429 /**************************
1430 * CALCULATE INTERACTIONS *
1431 **************************/
1433 /* COULOMB ELECTROSTATICS */
1434 velec = _mm_mul_pd(qq32,rinv32);
1435 felec = _mm_mul_pd(velec,rinvsq32);
1439 /* Calculate temporary vectorial force */
1440 tx = _mm_mul_pd(fscal,dx32);
1441 ty = _mm_mul_pd(fscal,dy32);
1442 tz = _mm_mul_pd(fscal,dz32);
1444 /* Update vectorial force */
1445 fix3 = _mm_add_pd(fix3,tx);
1446 fiy3 = _mm_add_pd(fiy3,ty);
1447 fiz3 = _mm_add_pd(fiz3,tz);
1449 fjx2 = _mm_add_pd(fjx2,tx);
1450 fjy2 = _mm_add_pd(fjy2,ty);
1451 fjz2 = _mm_add_pd(fjz2,tz);
1453 /**************************
1454 * CALCULATE INTERACTIONS *
1455 **************************/
1457 /* COULOMB ELECTROSTATICS */
1458 velec = _mm_mul_pd(qq33,rinv33);
1459 felec = _mm_mul_pd(velec,rinvsq33);
1463 /* Calculate temporary vectorial force */
1464 tx = _mm_mul_pd(fscal,dx33);
1465 ty = _mm_mul_pd(fscal,dy33);
1466 tz = _mm_mul_pd(fscal,dz33);
1468 /* Update vectorial force */
1469 fix3 = _mm_add_pd(fix3,tx);
1470 fiy3 = _mm_add_pd(fiy3,ty);
1471 fiz3 = _mm_add_pd(fiz3,tz);
1473 fjx3 = _mm_add_pd(fjx3,tx);
1474 fjy3 = _mm_add_pd(fjy3,ty);
1475 fjz3 = _mm_add_pd(fjz3,tz);
1477 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);
1479 /* Inner loop uses 273 flops */
1482 if(jidx<j_index_end)
1486 j_coord_offsetA = DIM*jnrA;
1488 /* load j atom coordinates */
1489 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1490 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1491 &jy2,&jz2,&jx3,&jy3,&jz3);
1493 /* Calculate displacement vector */
1494 dx00 = _mm_sub_pd(ix0,jx0);
1495 dy00 = _mm_sub_pd(iy0,jy0);
1496 dz00 = _mm_sub_pd(iz0,jz0);
1497 dx11 = _mm_sub_pd(ix1,jx1);
1498 dy11 = _mm_sub_pd(iy1,jy1);
1499 dz11 = _mm_sub_pd(iz1,jz1);
1500 dx12 = _mm_sub_pd(ix1,jx2);
1501 dy12 = _mm_sub_pd(iy1,jy2);
1502 dz12 = _mm_sub_pd(iz1,jz2);
1503 dx13 = _mm_sub_pd(ix1,jx3);
1504 dy13 = _mm_sub_pd(iy1,jy3);
1505 dz13 = _mm_sub_pd(iz1,jz3);
1506 dx21 = _mm_sub_pd(ix2,jx1);
1507 dy21 = _mm_sub_pd(iy2,jy1);
1508 dz21 = _mm_sub_pd(iz2,jz1);
1509 dx22 = _mm_sub_pd(ix2,jx2);
1510 dy22 = _mm_sub_pd(iy2,jy2);
1511 dz22 = _mm_sub_pd(iz2,jz2);
1512 dx23 = _mm_sub_pd(ix2,jx3);
1513 dy23 = _mm_sub_pd(iy2,jy3);
1514 dz23 = _mm_sub_pd(iz2,jz3);
1515 dx31 = _mm_sub_pd(ix3,jx1);
1516 dy31 = _mm_sub_pd(iy3,jy1);
1517 dz31 = _mm_sub_pd(iz3,jz1);
1518 dx32 = _mm_sub_pd(ix3,jx2);
1519 dy32 = _mm_sub_pd(iy3,jy2);
1520 dz32 = _mm_sub_pd(iz3,jz2);
1521 dx33 = _mm_sub_pd(ix3,jx3);
1522 dy33 = _mm_sub_pd(iy3,jy3);
1523 dz33 = _mm_sub_pd(iz3,jz3);
1525 /* Calculate squared distance and things based on it */
1526 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1527 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1528 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1529 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1530 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1531 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1532 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1533 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1534 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1535 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1537 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1538 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1539 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1540 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1541 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1542 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1543 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1544 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1545 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1547 rinvsq00 = gmx_mm_inv_pd(rsq00);
1548 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1549 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1550 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1551 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1552 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1553 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1554 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1555 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1556 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1558 fjx0 = _mm_setzero_pd();
1559 fjy0 = _mm_setzero_pd();
1560 fjz0 = _mm_setzero_pd();
1561 fjx1 = _mm_setzero_pd();
1562 fjy1 = _mm_setzero_pd();
1563 fjz1 = _mm_setzero_pd();
1564 fjx2 = _mm_setzero_pd();
1565 fjy2 = _mm_setzero_pd();
1566 fjz2 = _mm_setzero_pd();
1567 fjx3 = _mm_setzero_pd();
1568 fjy3 = _mm_setzero_pd();
1569 fjz3 = _mm_setzero_pd();
1571 /**************************
1572 * CALCULATE INTERACTIONS *
1573 **************************/
1575 /* LENNARD-JONES DISPERSION/REPULSION */
1577 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1578 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1582 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1584 /* Calculate temporary vectorial force */
1585 tx = _mm_mul_pd(fscal,dx00);
1586 ty = _mm_mul_pd(fscal,dy00);
1587 tz = _mm_mul_pd(fscal,dz00);
1589 /* Update vectorial force */
1590 fix0 = _mm_add_pd(fix0,tx);
1591 fiy0 = _mm_add_pd(fiy0,ty);
1592 fiz0 = _mm_add_pd(fiz0,tz);
1594 fjx0 = _mm_add_pd(fjx0,tx);
1595 fjy0 = _mm_add_pd(fjy0,ty);
1596 fjz0 = _mm_add_pd(fjz0,tz);
1598 /**************************
1599 * CALCULATE INTERACTIONS *
1600 **************************/
1602 /* COULOMB ELECTROSTATICS */
1603 velec = _mm_mul_pd(qq11,rinv11);
1604 felec = _mm_mul_pd(velec,rinvsq11);
1608 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1610 /* Calculate temporary vectorial force */
1611 tx = _mm_mul_pd(fscal,dx11);
1612 ty = _mm_mul_pd(fscal,dy11);
1613 tz = _mm_mul_pd(fscal,dz11);
1615 /* Update vectorial force */
1616 fix1 = _mm_add_pd(fix1,tx);
1617 fiy1 = _mm_add_pd(fiy1,ty);
1618 fiz1 = _mm_add_pd(fiz1,tz);
1620 fjx1 = _mm_add_pd(fjx1,tx);
1621 fjy1 = _mm_add_pd(fjy1,ty);
1622 fjz1 = _mm_add_pd(fjz1,tz);
1624 /**************************
1625 * CALCULATE INTERACTIONS *
1626 **************************/
1628 /* COULOMB ELECTROSTATICS */
1629 velec = _mm_mul_pd(qq12,rinv12);
1630 felec = _mm_mul_pd(velec,rinvsq12);
1634 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1636 /* Calculate temporary vectorial force */
1637 tx = _mm_mul_pd(fscal,dx12);
1638 ty = _mm_mul_pd(fscal,dy12);
1639 tz = _mm_mul_pd(fscal,dz12);
1641 /* Update vectorial force */
1642 fix1 = _mm_add_pd(fix1,tx);
1643 fiy1 = _mm_add_pd(fiy1,ty);
1644 fiz1 = _mm_add_pd(fiz1,tz);
1646 fjx2 = _mm_add_pd(fjx2,tx);
1647 fjy2 = _mm_add_pd(fjy2,ty);
1648 fjz2 = _mm_add_pd(fjz2,tz);
1650 /**************************
1651 * CALCULATE INTERACTIONS *
1652 **************************/
1654 /* COULOMB ELECTROSTATICS */
1655 velec = _mm_mul_pd(qq13,rinv13);
1656 felec = _mm_mul_pd(velec,rinvsq13);
1660 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1662 /* Calculate temporary vectorial force */
1663 tx = _mm_mul_pd(fscal,dx13);
1664 ty = _mm_mul_pd(fscal,dy13);
1665 tz = _mm_mul_pd(fscal,dz13);
1667 /* Update vectorial force */
1668 fix1 = _mm_add_pd(fix1,tx);
1669 fiy1 = _mm_add_pd(fiy1,ty);
1670 fiz1 = _mm_add_pd(fiz1,tz);
1672 fjx3 = _mm_add_pd(fjx3,tx);
1673 fjy3 = _mm_add_pd(fjy3,ty);
1674 fjz3 = _mm_add_pd(fjz3,tz);
1676 /**************************
1677 * CALCULATE INTERACTIONS *
1678 **************************/
1680 /* COULOMB ELECTROSTATICS */
1681 velec = _mm_mul_pd(qq21,rinv21);
1682 felec = _mm_mul_pd(velec,rinvsq21);
1686 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1688 /* Calculate temporary vectorial force */
1689 tx = _mm_mul_pd(fscal,dx21);
1690 ty = _mm_mul_pd(fscal,dy21);
1691 tz = _mm_mul_pd(fscal,dz21);
1693 /* Update vectorial force */
1694 fix2 = _mm_add_pd(fix2,tx);
1695 fiy2 = _mm_add_pd(fiy2,ty);
1696 fiz2 = _mm_add_pd(fiz2,tz);
1698 fjx1 = _mm_add_pd(fjx1,tx);
1699 fjy1 = _mm_add_pd(fjy1,ty);
1700 fjz1 = _mm_add_pd(fjz1,tz);
1702 /**************************
1703 * CALCULATE INTERACTIONS *
1704 **************************/
1706 /* COULOMB ELECTROSTATICS */
1707 velec = _mm_mul_pd(qq22,rinv22);
1708 felec = _mm_mul_pd(velec,rinvsq22);
1712 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1714 /* Calculate temporary vectorial force */
1715 tx = _mm_mul_pd(fscal,dx22);
1716 ty = _mm_mul_pd(fscal,dy22);
1717 tz = _mm_mul_pd(fscal,dz22);
1719 /* Update vectorial force */
1720 fix2 = _mm_add_pd(fix2,tx);
1721 fiy2 = _mm_add_pd(fiy2,ty);
1722 fiz2 = _mm_add_pd(fiz2,tz);
1724 fjx2 = _mm_add_pd(fjx2,tx);
1725 fjy2 = _mm_add_pd(fjy2,ty);
1726 fjz2 = _mm_add_pd(fjz2,tz);
1728 /**************************
1729 * CALCULATE INTERACTIONS *
1730 **************************/
1732 /* COULOMB ELECTROSTATICS */
1733 velec = _mm_mul_pd(qq23,rinv23);
1734 felec = _mm_mul_pd(velec,rinvsq23);
1738 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1740 /* Calculate temporary vectorial force */
1741 tx = _mm_mul_pd(fscal,dx23);
1742 ty = _mm_mul_pd(fscal,dy23);
1743 tz = _mm_mul_pd(fscal,dz23);
1745 /* Update vectorial force */
1746 fix2 = _mm_add_pd(fix2,tx);
1747 fiy2 = _mm_add_pd(fiy2,ty);
1748 fiz2 = _mm_add_pd(fiz2,tz);
1750 fjx3 = _mm_add_pd(fjx3,tx);
1751 fjy3 = _mm_add_pd(fjy3,ty);
1752 fjz3 = _mm_add_pd(fjz3,tz);
1754 /**************************
1755 * CALCULATE INTERACTIONS *
1756 **************************/
1758 /* COULOMB ELECTROSTATICS */
1759 velec = _mm_mul_pd(qq31,rinv31);
1760 felec = _mm_mul_pd(velec,rinvsq31);
1764 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1766 /* Calculate temporary vectorial force */
1767 tx = _mm_mul_pd(fscal,dx31);
1768 ty = _mm_mul_pd(fscal,dy31);
1769 tz = _mm_mul_pd(fscal,dz31);
1771 /* Update vectorial force */
1772 fix3 = _mm_add_pd(fix3,tx);
1773 fiy3 = _mm_add_pd(fiy3,ty);
1774 fiz3 = _mm_add_pd(fiz3,tz);
1776 fjx1 = _mm_add_pd(fjx1,tx);
1777 fjy1 = _mm_add_pd(fjy1,ty);
1778 fjz1 = _mm_add_pd(fjz1,tz);
1780 /**************************
1781 * CALCULATE INTERACTIONS *
1782 **************************/
1784 /* COULOMB ELECTROSTATICS */
1785 velec = _mm_mul_pd(qq32,rinv32);
1786 felec = _mm_mul_pd(velec,rinvsq32);
1790 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1792 /* Calculate temporary vectorial force */
1793 tx = _mm_mul_pd(fscal,dx32);
1794 ty = _mm_mul_pd(fscal,dy32);
1795 tz = _mm_mul_pd(fscal,dz32);
1797 /* Update vectorial force */
1798 fix3 = _mm_add_pd(fix3,tx);
1799 fiy3 = _mm_add_pd(fiy3,ty);
1800 fiz3 = _mm_add_pd(fiz3,tz);
1802 fjx2 = _mm_add_pd(fjx2,tx);
1803 fjy2 = _mm_add_pd(fjy2,ty);
1804 fjz2 = _mm_add_pd(fjz2,tz);
1806 /**************************
1807 * CALCULATE INTERACTIONS *
1808 **************************/
1810 /* COULOMB ELECTROSTATICS */
1811 velec = _mm_mul_pd(qq33,rinv33);
1812 felec = _mm_mul_pd(velec,rinvsq33);
1816 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1818 /* Calculate temporary vectorial force */
1819 tx = _mm_mul_pd(fscal,dx33);
1820 ty = _mm_mul_pd(fscal,dy33);
1821 tz = _mm_mul_pd(fscal,dz33);
1823 /* Update vectorial force */
1824 fix3 = _mm_add_pd(fix3,tx);
1825 fiy3 = _mm_add_pd(fiy3,ty);
1826 fiz3 = _mm_add_pd(fiz3,tz);
1828 fjx3 = _mm_add_pd(fjx3,tx);
1829 fjy3 = _mm_add_pd(fjy3,ty);
1830 fjz3 = _mm_add_pd(fjz3,tz);
1832 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1834 /* Inner loop uses 273 flops */
1837 /* End of innermost loop */
1839 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1840 f+i_coord_offset,fshift+i_shift_offset);
1842 /* Increment number of inner iterations */
1843 inneriter += j_index_end - j_index_start;
1845 /* Outer loop uses 24 flops */
1848 /* Increment number of outer iterations */
1851 /* Update outer/inner flops */
1853 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);