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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_VdwNone_GeomW4W4_VF_sse4_1_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: None
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwNone_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
83 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
86 int vdwjidx1A,vdwjidx1B;
87 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
88 int vdwjidx2A,vdwjidx2B;
89 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
90 int vdwjidx3A,vdwjidx3B;
91 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
92 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
93 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
94 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
95 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
96 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
97 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
98 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
99 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
100 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
121 /* Setup water-specific parameters */
122 inr = nlist->iinr[0];
123 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
124 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
125 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
127 jq1 = _mm_set1_pd(charge[inr+1]);
128 jq2 = _mm_set1_pd(charge[inr+2]);
129 jq3 = _mm_set1_pd(charge[inr+3]);
130 qq11 = _mm_mul_pd(iq1,jq1);
131 qq12 = _mm_mul_pd(iq1,jq2);
132 qq13 = _mm_mul_pd(iq1,jq3);
133 qq21 = _mm_mul_pd(iq2,jq1);
134 qq22 = _mm_mul_pd(iq2,jq2);
135 qq23 = _mm_mul_pd(iq2,jq3);
136 qq31 = _mm_mul_pd(iq3,jq1);
137 qq32 = _mm_mul_pd(iq3,jq2);
138 qq33 = _mm_mul_pd(iq3,jq3);
140 /* Avoid stupid compiler warnings */
148 /* Start outer loop over neighborlists */
149 for(iidx=0; iidx<nri; iidx++)
151 /* Load shift vector for this list */
152 i_shift_offset = DIM*shiftidx[iidx];
154 /* Load limits for loop over neighbors */
155 j_index_start = jindex[iidx];
156 j_index_end = jindex[iidx+1];
158 /* Get outer coordinate index */
160 i_coord_offset = DIM*inr;
162 /* Load i particle coords and add shift vector */
163 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
164 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
166 fix1 = _mm_setzero_pd();
167 fiy1 = _mm_setzero_pd();
168 fiz1 = _mm_setzero_pd();
169 fix2 = _mm_setzero_pd();
170 fiy2 = _mm_setzero_pd();
171 fiz2 = _mm_setzero_pd();
172 fix3 = _mm_setzero_pd();
173 fiy3 = _mm_setzero_pd();
174 fiz3 = _mm_setzero_pd();
176 /* Reset potential sums */
177 velecsum = _mm_setzero_pd();
179 /* Start inner kernel loop */
180 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
183 /* Get j neighbor index, and coordinate index */
186 j_coord_offsetA = DIM*jnrA;
187 j_coord_offsetB = DIM*jnrB;
189 /* load j atom coordinates */
190 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
191 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
193 /* Calculate displacement vector */
194 dx11 = _mm_sub_pd(ix1,jx1);
195 dy11 = _mm_sub_pd(iy1,jy1);
196 dz11 = _mm_sub_pd(iz1,jz1);
197 dx12 = _mm_sub_pd(ix1,jx2);
198 dy12 = _mm_sub_pd(iy1,jy2);
199 dz12 = _mm_sub_pd(iz1,jz2);
200 dx13 = _mm_sub_pd(ix1,jx3);
201 dy13 = _mm_sub_pd(iy1,jy3);
202 dz13 = _mm_sub_pd(iz1,jz3);
203 dx21 = _mm_sub_pd(ix2,jx1);
204 dy21 = _mm_sub_pd(iy2,jy1);
205 dz21 = _mm_sub_pd(iz2,jz1);
206 dx22 = _mm_sub_pd(ix2,jx2);
207 dy22 = _mm_sub_pd(iy2,jy2);
208 dz22 = _mm_sub_pd(iz2,jz2);
209 dx23 = _mm_sub_pd(ix2,jx3);
210 dy23 = _mm_sub_pd(iy2,jy3);
211 dz23 = _mm_sub_pd(iz2,jz3);
212 dx31 = _mm_sub_pd(ix3,jx1);
213 dy31 = _mm_sub_pd(iy3,jy1);
214 dz31 = _mm_sub_pd(iz3,jz1);
215 dx32 = _mm_sub_pd(ix3,jx2);
216 dy32 = _mm_sub_pd(iy3,jy2);
217 dz32 = _mm_sub_pd(iz3,jz2);
218 dx33 = _mm_sub_pd(ix3,jx3);
219 dy33 = _mm_sub_pd(iy3,jy3);
220 dz33 = _mm_sub_pd(iz3,jz3);
222 /* Calculate squared distance and things based on it */
223 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
224 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
225 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
226 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
227 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
228 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
229 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
230 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
231 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
233 rinv11 = gmx_mm_invsqrt_pd(rsq11);
234 rinv12 = gmx_mm_invsqrt_pd(rsq12);
235 rinv13 = gmx_mm_invsqrt_pd(rsq13);
236 rinv21 = gmx_mm_invsqrt_pd(rsq21);
237 rinv22 = gmx_mm_invsqrt_pd(rsq22);
238 rinv23 = gmx_mm_invsqrt_pd(rsq23);
239 rinv31 = gmx_mm_invsqrt_pd(rsq31);
240 rinv32 = gmx_mm_invsqrt_pd(rsq32);
241 rinv33 = gmx_mm_invsqrt_pd(rsq33);
243 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
244 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
245 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
246 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
247 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
248 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
249 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
250 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
251 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
253 fjx1 = _mm_setzero_pd();
254 fjy1 = _mm_setzero_pd();
255 fjz1 = _mm_setzero_pd();
256 fjx2 = _mm_setzero_pd();
257 fjy2 = _mm_setzero_pd();
258 fjz2 = _mm_setzero_pd();
259 fjx3 = _mm_setzero_pd();
260 fjy3 = _mm_setzero_pd();
261 fjz3 = _mm_setzero_pd();
263 /**************************
264 * CALCULATE INTERACTIONS *
265 **************************/
267 /* COULOMB ELECTROSTATICS */
268 velec = _mm_mul_pd(qq11,rinv11);
269 felec = _mm_mul_pd(velec,rinvsq11);
271 /* Update potential sum for this i atom from the interaction with this j atom. */
272 velecsum = _mm_add_pd(velecsum,velec);
276 /* Calculate temporary vectorial force */
277 tx = _mm_mul_pd(fscal,dx11);
278 ty = _mm_mul_pd(fscal,dy11);
279 tz = _mm_mul_pd(fscal,dz11);
281 /* Update vectorial force */
282 fix1 = _mm_add_pd(fix1,tx);
283 fiy1 = _mm_add_pd(fiy1,ty);
284 fiz1 = _mm_add_pd(fiz1,tz);
286 fjx1 = _mm_add_pd(fjx1,tx);
287 fjy1 = _mm_add_pd(fjy1,ty);
288 fjz1 = _mm_add_pd(fjz1,tz);
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
294 /* COULOMB ELECTROSTATICS */
295 velec = _mm_mul_pd(qq12,rinv12);
296 felec = _mm_mul_pd(velec,rinvsq12);
298 /* Update potential sum for this i atom from the interaction with this j atom. */
299 velecsum = _mm_add_pd(velecsum,velec);
303 /* Calculate temporary vectorial force */
304 tx = _mm_mul_pd(fscal,dx12);
305 ty = _mm_mul_pd(fscal,dy12);
306 tz = _mm_mul_pd(fscal,dz12);
308 /* Update vectorial force */
309 fix1 = _mm_add_pd(fix1,tx);
310 fiy1 = _mm_add_pd(fiy1,ty);
311 fiz1 = _mm_add_pd(fiz1,tz);
313 fjx2 = _mm_add_pd(fjx2,tx);
314 fjy2 = _mm_add_pd(fjy2,ty);
315 fjz2 = _mm_add_pd(fjz2,tz);
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 /* COULOMB ELECTROSTATICS */
322 velec = _mm_mul_pd(qq13,rinv13);
323 felec = _mm_mul_pd(velec,rinvsq13);
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 velecsum = _mm_add_pd(velecsum,velec);
330 /* Calculate temporary vectorial force */
331 tx = _mm_mul_pd(fscal,dx13);
332 ty = _mm_mul_pd(fscal,dy13);
333 tz = _mm_mul_pd(fscal,dz13);
335 /* Update vectorial force */
336 fix1 = _mm_add_pd(fix1,tx);
337 fiy1 = _mm_add_pd(fiy1,ty);
338 fiz1 = _mm_add_pd(fiz1,tz);
340 fjx3 = _mm_add_pd(fjx3,tx);
341 fjy3 = _mm_add_pd(fjy3,ty);
342 fjz3 = _mm_add_pd(fjz3,tz);
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
348 /* COULOMB ELECTROSTATICS */
349 velec = _mm_mul_pd(qq21,rinv21);
350 felec = _mm_mul_pd(velec,rinvsq21);
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 velecsum = _mm_add_pd(velecsum,velec);
357 /* Calculate temporary vectorial force */
358 tx = _mm_mul_pd(fscal,dx21);
359 ty = _mm_mul_pd(fscal,dy21);
360 tz = _mm_mul_pd(fscal,dz21);
362 /* Update vectorial force */
363 fix2 = _mm_add_pd(fix2,tx);
364 fiy2 = _mm_add_pd(fiy2,ty);
365 fiz2 = _mm_add_pd(fiz2,tz);
367 fjx1 = _mm_add_pd(fjx1,tx);
368 fjy1 = _mm_add_pd(fjy1,ty);
369 fjz1 = _mm_add_pd(fjz1,tz);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 /* COULOMB ELECTROSTATICS */
376 velec = _mm_mul_pd(qq22,rinv22);
377 felec = _mm_mul_pd(velec,rinvsq22);
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velecsum = _mm_add_pd(velecsum,velec);
384 /* Calculate temporary vectorial force */
385 tx = _mm_mul_pd(fscal,dx22);
386 ty = _mm_mul_pd(fscal,dy22);
387 tz = _mm_mul_pd(fscal,dz22);
389 /* Update vectorial force */
390 fix2 = _mm_add_pd(fix2,tx);
391 fiy2 = _mm_add_pd(fiy2,ty);
392 fiz2 = _mm_add_pd(fiz2,tz);
394 fjx2 = _mm_add_pd(fjx2,tx);
395 fjy2 = _mm_add_pd(fjy2,ty);
396 fjz2 = _mm_add_pd(fjz2,tz);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 /* COULOMB ELECTROSTATICS */
403 velec = _mm_mul_pd(qq23,rinv23);
404 felec = _mm_mul_pd(velec,rinvsq23);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velecsum = _mm_add_pd(velecsum,velec);
411 /* Calculate temporary vectorial force */
412 tx = _mm_mul_pd(fscal,dx23);
413 ty = _mm_mul_pd(fscal,dy23);
414 tz = _mm_mul_pd(fscal,dz23);
416 /* Update vectorial force */
417 fix2 = _mm_add_pd(fix2,tx);
418 fiy2 = _mm_add_pd(fiy2,ty);
419 fiz2 = _mm_add_pd(fiz2,tz);
421 fjx3 = _mm_add_pd(fjx3,tx);
422 fjy3 = _mm_add_pd(fjy3,ty);
423 fjz3 = _mm_add_pd(fjz3,tz);
425 /**************************
426 * CALCULATE INTERACTIONS *
427 **************************/
429 /* COULOMB ELECTROSTATICS */
430 velec = _mm_mul_pd(qq31,rinv31);
431 felec = _mm_mul_pd(velec,rinvsq31);
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velecsum = _mm_add_pd(velecsum,velec);
438 /* Calculate temporary vectorial force */
439 tx = _mm_mul_pd(fscal,dx31);
440 ty = _mm_mul_pd(fscal,dy31);
441 tz = _mm_mul_pd(fscal,dz31);
443 /* Update vectorial force */
444 fix3 = _mm_add_pd(fix3,tx);
445 fiy3 = _mm_add_pd(fiy3,ty);
446 fiz3 = _mm_add_pd(fiz3,tz);
448 fjx1 = _mm_add_pd(fjx1,tx);
449 fjy1 = _mm_add_pd(fjy1,ty);
450 fjz1 = _mm_add_pd(fjz1,tz);
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 /* COULOMB ELECTROSTATICS */
457 velec = _mm_mul_pd(qq32,rinv32);
458 felec = _mm_mul_pd(velec,rinvsq32);
460 /* Update potential sum for this i atom from the interaction with this j atom. */
461 velecsum = _mm_add_pd(velecsum,velec);
465 /* Calculate temporary vectorial force */
466 tx = _mm_mul_pd(fscal,dx32);
467 ty = _mm_mul_pd(fscal,dy32);
468 tz = _mm_mul_pd(fscal,dz32);
470 /* Update vectorial force */
471 fix3 = _mm_add_pd(fix3,tx);
472 fiy3 = _mm_add_pd(fiy3,ty);
473 fiz3 = _mm_add_pd(fiz3,tz);
475 fjx2 = _mm_add_pd(fjx2,tx);
476 fjy2 = _mm_add_pd(fjy2,ty);
477 fjz2 = _mm_add_pd(fjz2,tz);
479 /**************************
480 * CALCULATE INTERACTIONS *
481 **************************/
483 /* COULOMB ELECTROSTATICS */
484 velec = _mm_mul_pd(qq33,rinv33);
485 felec = _mm_mul_pd(velec,rinvsq33);
487 /* Update potential sum for this i atom from the interaction with this j atom. */
488 velecsum = _mm_add_pd(velecsum,velec);
492 /* Calculate temporary vectorial force */
493 tx = _mm_mul_pd(fscal,dx33);
494 ty = _mm_mul_pd(fscal,dy33);
495 tz = _mm_mul_pd(fscal,dz33);
497 /* Update vectorial force */
498 fix3 = _mm_add_pd(fix3,tx);
499 fiy3 = _mm_add_pd(fiy3,ty);
500 fiz3 = _mm_add_pd(fiz3,tz);
502 fjx3 = _mm_add_pd(fjx3,tx);
503 fjy3 = _mm_add_pd(fjy3,ty);
504 fjz3 = _mm_add_pd(fjz3,tz);
506 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
508 /* Inner loop uses 252 flops */
515 j_coord_offsetA = DIM*jnrA;
517 /* load j atom coordinates */
518 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
519 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
521 /* Calculate displacement vector */
522 dx11 = _mm_sub_pd(ix1,jx1);
523 dy11 = _mm_sub_pd(iy1,jy1);
524 dz11 = _mm_sub_pd(iz1,jz1);
525 dx12 = _mm_sub_pd(ix1,jx2);
526 dy12 = _mm_sub_pd(iy1,jy2);
527 dz12 = _mm_sub_pd(iz1,jz2);
528 dx13 = _mm_sub_pd(ix1,jx3);
529 dy13 = _mm_sub_pd(iy1,jy3);
530 dz13 = _mm_sub_pd(iz1,jz3);
531 dx21 = _mm_sub_pd(ix2,jx1);
532 dy21 = _mm_sub_pd(iy2,jy1);
533 dz21 = _mm_sub_pd(iz2,jz1);
534 dx22 = _mm_sub_pd(ix2,jx2);
535 dy22 = _mm_sub_pd(iy2,jy2);
536 dz22 = _mm_sub_pd(iz2,jz2);
537 dx23 = _mm_sub_pd(ix2,jx3);
538 dy23 = _mm_sub_pd(iy2,jy3);
539 dz23 = _mm_sub_pd(iz2,jz3);
540 dx31 = _mm_sub_pd(ix3,jx1);
541 dy31 = _mm_sub_pd(iy3,jy1);
542 dz31 = _mm_sub_pd(iz3,jz1);
543 dx32 = _mm_sub_pd(ix3,jx2);
544 dy32 = _mm_sub_pd(iy3,jy2);
545 dz32 = _mm_sub_pd(iz3,jz2);
546 dx33 = _mm_sub_pd(ix3,jx3);
547 dy33 = _mm_sub_pd(iy3,jy3);
548 dz33 = _mm_sub_pd(iz3,jz3);
550 /* Calculate squared distance and things based on it */
551 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
552 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
553 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
554 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
555 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
556 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
557 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
558 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
559 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
561 rinv11 = gmx_mm_invsqrt_pd(rsq11);
562 rinv12 = gmx_mm_invsqrt_pd(rsq12);
563 rinv13 = gmx_mm_invsqrt_pd(rsq13);
564 rinv21 = gmx_mm_invsqrt_pd(rsq21);
565 rinv22 = gmx_mm_invsqrt_pd(rsq22);
566 rinv23 = gmx_mm_invsqrt_pd(rsq23);
567 rinv31 = gmx_mm_invsqrt_pd(rsq31);
568 rinv32 = gmx_mm_invsqrt_pd(rsq32);
569 rinv33 = gmx_mm_invsqrt_pd(rsq33);
571 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
572 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
573 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
574 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
575 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
576 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
577 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
578 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
579 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
581 fjx1 = _mm_setzero_pd();
582 fjy1 = _mm_setzero_pd();
583 fjz1 = _mm_setzero_pd();
584 fjx2 = _mm_setzero_pd();
585 fjy2 = _mm_setzero_pd();
586 fjz2 = _mm_setzero_pd();
587 fjx3 = _mm_setzero_pd();
588 fjy3 = _mm_setzero_pd();
589 fjz3 = _mm_setzero_pd();
591 /**************************
592 * CALCULATE INTERACTIONS *
593 **************************/
595 /* COULOMB ELECTROSTATICS */
596 velec = _mm_mul_pd(qq11,rinv11);
597 felec = _mm_mul_pd(velec,rinvsq11);
599 /* Update potential sum for this i atom from the interaction with this j atom. */
600 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
601 velecsum = _mm_add_pd(velecsum,velec);
605 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
607 /* Calculate temporary vectorial force */
608 tx = _mm_mul_pd(fscal,dx11);
609 ty = _mm_mul_pd(fscal,dy11);
610 tz = _mm_mul_pd(fscal,dz11);
612 /* Update vectorial force */
613 fix1 = _mm_add_pd(fix1,tx);
614 fiy1 = _mm_add_pd(fiy1,ty);
615 fiz1 = _mm_add_pd(fiz1,tz);
617 fjx1 = _mm_add_pd(fjx1,tx);
618 fjy1 = _mm_add_pd(fjy1,ty);
619 fjz1 = _mm_add_pd(fjz1,tz);
621 /**************************
622 * CALCULATE INTERACTIONS *
623 **************************/
625 /* COULOMB ELECTROSTATICS */
626 velec = _mm_mul_pd(qq12,rinv12);
627 felec = _mm_mul_pd(velec,rinvsq12);
629 /* Update potential sum for this i atom from the interaction with this j atom. */
630 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
631 velecsum = _mm_add_pd(velecsum,velec);
635 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
637 /* Calculate temporary vectorial force */
638 tx = _mm_mul_pd(fscal,dx12);
639 ty = _mm_mul_pd(fscal,dy12);
640 tz = _mm_mul_pd(fscal,dz12);
642 /* Update vectorial force */
643 fix1 = _mm_add_pd(fix1,tx);
644 fiy1 = _mm_add_pd(fiy1,ty);
645 fiz1 = _mm_add_pd(fiz1,tz);
647 fjx2 = _mm_add_pd(fjx2,tx);
648 fjy2 = _mm_add_pd(fjy2,ty);
649 fjz2 = _mm_add_pd(fjz2,tz);
651 /**************************
652 * CALCULATE INTERACTIONS *
653 **************************/
655 /* COULOMB ELECTROSTATICS */
656 velec = _mm_mul_pd(qq13,rinv13);
657 felec = _mm_mul_pd(velec,rinvsq13);
659 /* Update potential sum for this i atom from the interaction with this j atom. */
660 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
661 velecsum = _mm_add_pd(velecsum,velec);
665 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
667 /* Calculate temporary vectorial force */
668 tx = _mm_mul_pd(fscal,dx13);
669 ty = _mm_mul_pd(fscal,dy13);
670 tz = _mm_mul_pd(fscal,dz13);
672 /* Update vectorial force */
673 fix1 = _mm_add_pd(fix1,tx);
674 fiy1 = _mm_add_pd(fiy1,ty);
675 fiz1 = _mm_add_pd(fiz1,tz);
677 fjx3 = _mm_add_pd(fjx3,tx);
678 fjy3 = _mm_add_pd(fjy3,ty);
679 fjz3 = _mm_add_pd(fjz3,tz);
681 /**************************
682 * CALCULATE INTERACTIONS *
683 **************************/
685 /* COULOMB ELECTROSTATICS */
686 velec = _mm_mul_pd(qq21,rinv21);
687 felec = _mm_mul_pd(velec,rinvsq21);
689 /* Update potential sum for this i atom from the interaction with this j atom. */
690 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
691 velecsum = _mm_add_pd(velecsum,velec);
695 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
697 /* Calculate temporary vectorial force */
698 tx = _mm_mul_pd(fscal,dx21);
699 ty = _mm_mul_pd(fscal,dy21);
700 tz = _mm_mul_pd(fscal,dz21);
702 /* Update vectorial force */
703 fix2 = _mm_add_pd(fix2,tx);
704 fiy2 = _mm_add_pd(fiy2,ty);
705 fiz2 = _mm_add_pd(fiz2,tz);
707 fjx1 = _mm_add_pd(fjx1,tx);
708 fjy1 = _mm_add_pd(fjy1,ty);
709 fjz1 = _mm_add_pd(fjz1,tz);
711 /**************************
712 * CALCULATE INTERACTIONS *
713 **************************/
715 /* COULOMB ELECTROSTATICS */
716 velec = _mm_mul_pd(qq22,rinv22);
717 felec = _mm_mul_pd(velec,rinvsq22);
719 /* Update potential sum for this i atom from the interaction with this j atom. */
720 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
721 velecsum = _mm_add_pd(velecsum,velec);
725 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
727 /* Calculate temporary vectorial force */
728 tx = _mm_mul_pd(fscal,dx22);
729 ty = _mm_mul_pd(fscal,dy22);
730 tz = _mm_mul_pd(fscal,dz22);
732 /* Update vectorial force */
733 fix2 = _mm_add_pd(fix2,tx);
734 fiy2 = _mm_add_pd(fiy2,ty);
735 fiz2 = _mm_add_pd(fiz2,tz);
737 fjx2 = _mm_add_pd(fjx2,tx);
738 fjy2 = _mm_add_pd(fjy2,ty);
739 fjz2 = _mm_add_pd(fjz2,tz);
741 /**************************
742 * CALCULATE INTERACTIONS *
743 **************************/
745 /* COULOMB ELECTROSTATICS */
746 velec = _mm_mul_pd(qq23,rinv23);
747 felec = _mm_mul_pd(velec,rinvsq23);
749 /* Update potential sum for this i atom from the interaction with this j atom. */
750 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
751 velecsum = _mm_add_pd(velecsum,velec);
755 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
757 /* Calculate temporary vectorial force */
758 tx = _mm_mul_pd(fscal,dx23);
759 ty = _mm_mul_pd(fscal,dy23);
760 tz = _mm_mul_pd(fscal,dz23);
762 /* Update vectorial force */
763 fix2 = _mm_add_pd(fix2,tx);
764 fiy2 = _mm_add_pd(fiy2,ty);
765 fiz2 = _mm_add_pd(fiz2,tz);
767 fjx3 = _mm_add_pd(fjx3,tx);
768 fjy3 = _mm_add_pd(fjy3,ty);
769 fjz3 = _mm_add_pd(fjz3,tz);
771 /**************************
772 * CALCULATE INTERACTIONS *
773 **************************/
775 /* COULOMB ELECTROSTATICS */
776 velec = _mm_mul_pd(qq31,rinv31);
777 felec = _mm_mul_pd(velec,rinvsq31);
779 /* Update potential sum for this i atom from the interaction with this j atom. */
780 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
781 velecsum = _mm_add_pd(velecsum,velec);
785 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
787 /* Calculate temporary vectorial force */
788 tx = _mm_mul_pd(fscal,dx31);
789 ty = _mm_mul_pd(fscal,dy31);
790 tz = _mm_mul_pd(fscal,dz31);
792 /* Update vectorial force */
793 fix3 = _mm_add_pd(fix3,tx);
794 fiy3 = _mm_add_pd(fiy3,ty);
795 fiz3 = _mm_add_pd(fiz3,tz);
797 fjx1 = _mm_add_pd(fjx1,tx);
798 fjy1 = _mm_add_pd(fjy1,ty);
799 fjz1 = _mm_add_pd(fjz1,tz);
801 /**************************
802 * CALCULATE INTERACTIONS *
803 **************************/
805 /* COULOMB ELECTROSTATICS */
806 velec = _mm_mul_pd(qq32,rinv32);
807 felec = _mm_mul_pd(velec,rinvsq32);
809 /* Update potential sum for this i atom from the interaction with this j atom. */
810 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
811 velecsum = _mm_add_pd(velecsum,velec);
815 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
817 /* Calculate temporary vectorial force */
818 tx = _mm_mul_pd(fscal,dx32);
819 ty = _mm_mul_pd(fscal,dy32);
820 tz = _mm_mul_pd(fscal,dz32);
822 /* Update vectorial force */
823 fix3 = _mm_add_pd(fix3,tx);
824 fiy3 = _mm_add_pd(fiy3,ty);
825 fiz3 = _mm_add_pd(fiz3,tz);
827 fjx2 = _mm_add_pd(fjx2,tx);
828 fjy2 = _mm_add_pd(fjy2,ty);
829 fjz2 = _mm_add_pd(fjz2,tz);
831 /**************************
832 * CALCULATE INTERACTIONS *
833 **************************/
835 /* COULOMB ELECTROSTATICS */
836 velec = _mm_mul_pd(qq33,rinv33);
837 felec = _mm_mul_pd(velec,rinvsq33);
839 /* Update potential sum for this i atom from the interaction with this j atom. */
840 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
841 velecsum = _mm_add_pd(velecsum,velec);
845 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
847 /* Calculate temporary vectorial force */
848 tx = _mm_mul_pd(fscal,dx33);
849 ty = _mm_mul_pd(fscal,dy33);
850 tz = _mm_mul_pd(fscal,dz33);
852 /* Update vectorial force */
853 fix3 = _mm_add_pd(fix3,tx);
854 fiy3 = _mm_add_pd(fiy3,ty);
855 fiz3 = _mm_add_pd(fiz3,tz);
857 fjx3 = _mm_add_pd(fjx3,tx);
858 fjy3 = _mm_add_pd(fjy3,ty);
859 fjz3 = _mm_add_pd(fjz3,tz);
861 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
863 /* Inner loop uses 252 flops */
866 /* End of innermost loop */
868 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
869 f+i_coord_offset+DIM,fshift+i_shift_offset);
872 /* Update potential energies */
873 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
875 /* Increment number of inner iterations */
876 inneriter += j_index_end - j_index_start;
878 /* Outer loop uses 19 flops */
881 /* Increment number of outer iterations */
884 /* Update outer/inner flops */
886 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*252);
889 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse4_1_double
890 * Electrostatics interaction: Coulomb
891 * VdW interaction: None
892 * Geometry: Water4-Water4
893 * Calculate force/pot: Force
896 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse4_1_double
897 (t_nblist * gmx_restrict nlist,
898 rvec * gmx_restrict xx,
899 rvec * gmx_restrict ff,
900 t_forcerec * gmx_restrict fr,
901 t_mdatoms * gmx_restrict mdatoms,
902 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
903 t_nrnb * gmx_restrict nrnb)
905 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
906 * just 0 for non-waters.
907 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
908 * jnr indices corresponding to data put in the four positions in the SIMD register.
910 int i_shift_offset,i_coord_offset,outeriter,inneriter;
911 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
913 int j_coord_offsetA,j_coord_offsetB;
914 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
916 real *shiftvec,*fshift,*x,*f;
917 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
919 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
921 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
923 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
924 int vdwjidx1A,vdwjidx1B;
925 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
926 int vdwjidx2A,vdwjidx2B;
927 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
928 int vdwjidx3A,vdwjidx3B;
929 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
930 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
931 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
932 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
933 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
934 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
935 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
936 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
937 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
938 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
939 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
941 __m128d dummy_mask,cutoff_mask;
942 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
943 __m128d one = _mm_set1_pd(1.0);
944 __m128d two = _mm_set1_pd(2.0);
950 jindex = nlist->jindex;
952 shiftidx = nlist->shift;
954 shiftvec = fr->shift_vec[0];
955 fshift = fr->fshift[0];
956 facel = _mm_set1_pd(fr->epsfac);
957 charge = mdatoms->chargeA;
959 /* Setup water-specific parameters */
960 inr = nlist->iinr[0];
961 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
962 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
963 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
965 jq1 = _mm_set1_pd(charge[inr+1]);
966 jq2 = _mm_set1_pd(charge[inr+2]);
967 jq3 = _mm_set1_pd(charge[inr+3]);
968 qq11 = _mm_mul_pd(iq1,jq1);
969 qq12 = _mm_mul_pd(iq1,jq2);
970 qq13 = _mm_mul_pd(iq1,jq3);
971 qq21 = _mm_mul_pd(iq2,jq1);
972 qq22 = _mm_mul_pd(iq2,jq2);
973 qq23 = _mm_mul_pd(iq2,jq3);
974 qq31 = _mm_mul_pd(iq3,jq1);
975 qq32 = _mm_mul_pd(iq3,jq2);
976 qq33 = _mm_mul_pd(iq3,jq3);
978 /* Avoid stupid compiler warnings */
986 /* Start outer loop over neighborlists */
987 for(iidx=0; iidx<nri; iidx++)
989 /* Load shift vector for this list */
990 i_shift_offset = DIM*shiftidx[iidx];
992 /* Load limits for loop over neighbors */
993 j_index_start = jindex[iidx];
994 j_index_end = jindex[iidx+1];
996 /* Get outer coordinate index */
998 i_coord_offset = DIM*inr;
1000 /* Load i particle coords and add shift vector */
1001 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1002 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1004 fix1 = _mm_setzero_pd();
1005 fiy1 = _mm_setzero_pd();
1006 fiz1 = _mm_setzero_pd();
1007 fix2 = _mm_setzero_pd();
1008 fiy2 = _mm_setzero_pd();
1009 fiz2 = _mm_setzero_pd();
1010 fix3 = _mm_setzero_pd();
1011 fiy3 = _mm_setzero_pd();
1012 fiz3 = _mm_setzero_pd();
1014 /* Start inner kernel loop */
1015 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1018 /* Get j neighbor index, and coordinate index */
1020 jnrB = jjnr[jidx+1];
1021 j_coord_offsetA = DIM*jnrA;
1022 j_coord_offsetB = DIM*jnrB;
1024 /* load j atom coordinates */
1025 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1026 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1028 /* Calculate displacement vector */
1029 dx11 = _mm_sub_pd(ix1,jx1);
1030 dy11 = _mm_sub_pd(iy1,jy1);
1031 dz11 = _mm_sub_pd(iz1,jz1);
1032 dx12 = _mm_sub_pd(ix1,jx2);
1033 dy12 = _mm_sub_pd(iy1,jy2);
1034 dz12 = _mm_sub_pd(iz1,jz2);
1035 dx13 = _mm_sub_pd(ix1,jx3);
1036 dy13 = _mm_sub_pd(iy1,jy3);
1037 dz13 = _mm_sub_pd(iz1,jz3);
1038 dx21 = _mm_sub_pd(ix2,jx1);
1039 dy21 = _mm_sub_pd(iy2,jy1);
1040 dz21 = _mm_sub_pd(iz2,jz1);
1041 dx22 = _mm_sub_pd(ix2,jx2);
1042 dy22 = _mm_sub_pd(iy2,jy2);
1043 dz22 = _mm_sub_pd(iz2,jz2);
1044 dx23 = _mm_sub_pd(ix2,jx3);
1045 dy23 = _mm_sub_pd(iy2,jy3);
1046 dz23 = _mm_sub_pd(iz2,jz3);
1047 dx31 = _mm_sub_pd(ix3,jx1);
1048 dy31 = _mm_sub_pd(iy3,jy1);
1049 dz31 = _mm_sub_pd(iz3,jz1);
1050 dx32 = _mm_sub_pd(ix3,jx2);
1051 dy32 = _mm_sub_pd(iy3,jy2);
1052 dz32 = _mm_sub_pd(iz3,jz2);
1053 dx33 = _mm_sub_pd(ix3,jx3);
1054 dy33 = _mm_sub_pd(iy3,jy3);
1055 dz33 = _mm_sub_pd(iz3,jz3);
1057 /* Calculate squared distance and things based on it */
1058 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1059 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1060 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1061 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1062 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1063 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1064 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1065 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1066 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1068 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1069 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1070 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1071 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1072 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1073 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1074 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1075 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1076 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1078 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1079 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1080 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1081 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1082 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1083 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1084 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1085 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1086 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1088 fjx1 = _mm_setzero_pd();
1089 fjy1 = _mm_setzero_pd();
1090 fjz1 = _mm_setzero_pd();
1091 fjx2 = _mm_setzero_pd();
1092 fjy2 = _mm_setzero_pd();
1093 fjz2 = _mm_setzero_pd();
1094 fjx3 = _mm_setzero_pd();
1095 fjy3 = _mm_setzero_pd();
1096 fjz3 = _mm_setzero_pd();
1098 /**************************
1099 * CALCULATE INTERACTIONS *
1100 **************************/
1102 /* COULOMB ELECTROSTATICS */
1103 velec = _mm_mul_pd(qq11,rinv11);
1104 felec = _mm_mul_pd(velec,rinvsq11);
1108 /* Calculate temporary vectorial force */
1109 tx = _mm_mul_pd(fscal,dx11);
1110 ty = _mm_mul_pd(fscal,dy11);
1111 tz = _mm_mul_pd(fscal,dz11);
1113 /* Update vectorial force */
1114 fix1 = _mm_add_pd(fix1,tx);
1115 fiy1 = _mm_add_pd(fiy1,ty);
1116 fiz1 = _mm_add_pd(fiz1,tz);
1118 fjx1 = _mm_add_pd(fjx1,tx);
1119 fjy1 = _mm_add_pd(fjy1,ty);
1120 fjz1 = _mm_add_pd(fjz1,tz);
1122 /**************************
1123 * CALCULATE INTERACTIONS *
1124 **************************/
1126 /* COULOMB ELECTROSTATICS */
1127 velec = _mm_mul_pd(qq12,rinv12);
1128 felec = _mm_mul_pd(velec,rinvsq12);
1132 /* Calculate temporary vectorial force */
1133 tx = _mm_mul_pd(fscal,dx12);
1134 ty = _mm_mul_pd(fscal,dy12);
1135 tz = _mm_mul_pd(fscal,dz12);
1137 /* Update vectorial force */
1138 fix1 = _mm_add_pd(fix1,tx);
1139 fiy1 = _mm_add_pd(fiy1,ty);
1140 fiz1 = _mm_add_pd(fiz1,tz);
1142 fjx2 = _mm_add_pd(fjx2,tx);
1143 fjy2 = _mm_add_pd(fjy2,ty);
1144 fjz2 = _mm_add_pd(fjz2,tz);
1146 /**************************
1147 * CALCULATE INTERACTIONS *
1148 **************************/
1150 /* COULOMB ELECTROSTATICS */
1151 velec = _mm_mul_pd(qq13,rinv13);
1152 felec = _mm_mul_pd(velec,rinvsq13);
1156 /* Calculate temporary vectorial force */
1157 tx = _mm_mul_pd(fscal,dx13);
1158 ty = _mm_mul_pd(fscal,dy13);
1159 tz = _mm_mul_pd(fscal,dz13);
1161 /* Update vectorial force */
1162 fix1 = _mm_add_pd(fix1,tx);
1163 fiy1 = _mm_add_pd(fiy1,ty);
1164 fiz1 = _mm_add_pd(fiz1,tz);
1166 fjx3 = _mm_add_pd(fjx3,tx);
1167 fjy3 = _mm_add_pd(fjy3,ty);
1168 fjz3 = _mm_add_pd(fjz3,tz);
1170 /**************************
1171 * CALCULATE INTERACTIONS *
1172 **************************/
1174 /* COULOMB ELECTROSTATICS */
1175 velec = _mm_mul_pd(qq21,rinv21);
1176 felec = _mm_mul_pd(velec,rinvsq21);
1180 /* Calculate temporary vectorial force */
1181 tx = _mm_mul_pd(fscal,dx21);
1182 ty = _mm_mul_pd(fscal,dy21);
1183 tz = _mm_mul_pd(fscal,dz21);
1185 /* Update vectorial force */
1186 fix2 = _mm_add_pd(fix2,tx);
1187 fiy2 = _mm_add_pd(fiy2,ty);
1188 fiz2 = _mm_add_pd(fiz2,tz);
1190 fjx1 = _mm_add_pd(fjx1,tx);
1191 fjy1 = _mm_add_pd(fjy1,ty);
1192 fjz1 = _mm_add_pd(fjz1,tz);
1194 /**************************
1195 * CALCULATE INTERACTIONS *
1196 **************************/
1198 /* COULOMB ELECTROSTATICS */
1199 velec = _mm_mul_pd(qq22,rinv22);
1200 felec = _mm_mul_pd(velec,rinvsq22);
1204 /* Calculate temporary vectorial force */
1205 tx = _mm_mul_pd(fscal,dx22);
1206 ty = _mm_mul_pd(fscal,dy22);
1207 tz = _mm_mul_pd(fscal,dz22);
1209 /* Update vectorial force */
1210 fix2 = _mm_add_pd(fix2,tx);
1211 fiy2 = _mm_add_pd(fiy2,ty);
1212 fiz2 = _mm_add_pd(fiz2,tz);
1214 fjx2 = _mm_add_pd(fjx2,tx);
1215 fjy2 = _mm_add_pd(fjy2,ty);
1216 fjz2 = _mm_add_pd(fjz2,tz);
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1222 /* COULOMB ELECTROSTATICS */
1223 velec = _mm_mul_pd(qq23,rinv23);
1224 felec = _mm_mul_pd(velec,rinvsq23);
1228 /* Calculate temporary vectorial force */
1229 tx = _mm_mul_pd(fscal,dx23);
1230 ty = _mm_mul_pd(fscal,dy23);
1231 tz = _mm_mul_pd(fscal,dz23);
1233 /* Update vectorial force */
1234 fix2 = _mm_add_pd(fix2,tx);
1235 fiy2 = _mm_add_pd(fiy2,ty);
1236 fiz2 = _mm_add_pd(fiz2,tz);
1238 fjx3 = _mm_add_pd(fjx3,tx);
1239 fjy3 = _mm_add_pd(fjy3,ty);
1240 fjz3 = _mm_add_pd(fjz3,tz);
1242 /**************************
1243 * CALCULATE INTERACTIONS *
1244 **************************/
1246 /* COULOMB ELECTROSTATICS */
1247 velec = _mm_mul_pd(qq31,rinv31);
1248 felec = _mm_mul_pd(velec,rinvsq31);
1252 /* Calculate temporary vectorial force */
1253 tx = _mm_mul_pd(fscal,dx31);
1254 ty = _mm_mul_pd(fscal,dy31);
1255 tz = _mm_mul_pd(fscal,dz31);
1257 /* Update vectorial force */
1258 fix3 = _mm_add_pd(fix3,tx);
1259 fiy3 = _mm_add_pd(fiy3,ty);
1260 fiz3 = _mm_add_pd(fiz3,tz);
1262 fjx1 = _mm_add_pd(fjx1,tx);
1263 fjy1 = _mm_add_pd(fjy1,ty);
1264 fjz1 = _mm_add_pd(fjz1,tz);
1266 /**************************
1267 * CALCULATE INTERACTIONS *
1268 **************************/
1270 /* COULOMB ELECTROSTATICS */
1271 velec = _mm_mul_pd(qq32,rinv32);
1272 felec = _mm_mul_pd(velec,rinvsq32);
1276 /* Calculate temporary vectorial force */
1277 tx = _mm_mul_pd(fscal,dx32);
1278 ty = _mm_mul_pd(fscal,dy32);
1279 tz = _mm_mul_pd(fscal,dz32);
1281 /* Update vectorial force */
1282 fix3 = _mm_add_pd(fix3,tx);
1283 fiy3 = _mm_add_pd(fiy3,ty);
1284 fiz3 = _mm_add_pd(fiz3,tz);
1286 fjx2 = _mm_add_pd(fjx2,tx);
1287 fjy2 = _mm_add_pd(fjy2,ty);
1288 fjz2 = _mm_add_pd(fjz2,tz);
1290 /**************************
1291 * CALCULATE INTERACTIONS *
1292 **************************/
1294 /* COULOMB ELECTROSTATICS */
1295 velec = _mm_mul_pd(qq33,rinv33);
1296 felec = _mm_mul_pd(velec,rinvsq33);
1300 /* Calculate temporary vectorial force */
1301 tx = _mm_mul_pd(fscal,dx33);
1302 ty = _mm_mul_pd(fscal,dy33);
1303 tz = _mm_mul_pd(fscal,dz33);
1305 /* Update vectorial force */
1306 fix3 = _mm_add_pd(fix3,tx);
1307 fiy3 = _mm_add_pd(fiy3,ty);
1308 fiz3 = _mm_add_pd(fiz3,tz);
1310 fjx3 = _mm_add_pd(fjx3,tx);
1311 fjy3 = _mm_add_pd(fjy3,ty);
1312 fjz3 = _mm_add_pd(fjz3,tz);
1314 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1316 /* Inner loop uses 243 flops */
1319 if(jidx<j_index_end)
1323 j_coord_offsetA = DIM*jnrA;
1325 /* load j atom coordinates */
1326 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1327 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1329 /* Calculate displacement vector */
1330 dx11 = _mm_sub_pd(ix1,jx1);
1331 dy11 = _mm_sub_pd(iy1,jy1);
1332 dz11 = _mm_sub_pd(iz1,jz1);
1333 dx12 = _mm_sub_pd(ix1,jx2);
1334 dy12 = _mm_sub_pd(iy1,jy2);
1335 dz12 = _mm_sub_pd(iz1,jz2);
1336 dx13 = _mm_sub_pd(ix1,jx3);
1337 dy13 = _mm_sub_pd(iy1,jy3);
1338 dz13 = _mm_sub_pd(iz1,jz3);
1339 dx21 = _mm_sub_pd(ix2,jx1);
1340 dy21 = _mm_sub_pd(iy2,jy1);
1341 dz21 = _mm_sub_pd(iz2,jz1);
1342 dx22 = _mm_sub_pd(ix2,jx2);
1343 dy22 = _mm_sub_pd(iy2,jy2);
1344 dz22 = _mm_sub_pd(iz2,jz2);
1345 dx23 = _mm_sub_pd(ix2,jx3);
1346 dy23 = _mm_sub_pd(iy2,jy3);
1347 dz23 = _mm_sub_pd(iz2,jz3);
1348 dx31 = _mm_sub_pd(ix3,jx1);
1349 dy31 = _mm_sub_pd(iy3,jy1);
1350 dz31 = _mm_sub_pd(iz3,jz1);
1351 dx32 = _mm_sub_pd(ix3,jx2);
1352 dy32 = _mm_sub_pd(iy3,jy2);
1353 dz32 = _mm_sub_pd(iz3,jz2);
1354 dx33 = _mm_sub_pd(ix3,jx3);
1355 dy33 = _mm_sub_pd(iy3,jy3);
1356 dz33 = _mm_sub_pd(iz3,jz3);
1358 /* Calculate squared distance and things based on it */
1359 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1360 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1361 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1362 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1363 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1364 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1365 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1366 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1367 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1369 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1370 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1371 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1372 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1373 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1374 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1375 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1376 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1377 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1379 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1380 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1381 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1382 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1383 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1384 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1385 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1386 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1387 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1389 fjx1 = _mm_setzero_pd();
1390 fjy1 = _mm_setzero_pd();
1391 fjz1 = _mm_setzero_pd();
1392 fjx2 = _mm_setzero_pd();
1393 fjy2 = _mm_setzero_pd();
1394 fjz2 = _mm_setzero_pd();
1395 fjx3 = _mm_setzero_pd();
1396 fjy3 = _mm_setzero_pd();
1397 fjz3 = _mm_setzero_pd();
1399 /**************************
1400 * CALCULATE INTERACTIONS *
1401 **************************/
1403 /* COULOMB ELECTROSTATICS */
1404 velec = _mm_mul_pd(qq11,rinv11);
1405 felec = _mm_mul_pd(velec,rinvsq11);
1409 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1411 /* Calculate temporary vectorial force */
1412 tx = _mm_mul_pd(fscal,dx11);
1413 ty = _mm_mul_pd(fscal,dy11);
1414 tz = _mm_mul_pd(fscal,dz11);
1416 /* Update vectorial force */
1417 fix1 = _mm_add_pd(fix1,tx);
1418 fiy1 = _mm_add_pd(fiy1,ty);
1419 fiz1 = _mm_add_pd(fiz1,tz);
1421 fjx1 = _mm_add_pd(fjx1,tx);
1422 fjy1 = _mm_add_pd(fjy1,ty);
1423 fjz1 = _mm_add_pd(fjz1,tz);
1425 /**************************
1426 * CALCULATE INTERACTIONS *
1427 **************************/
1429 /* COULOMB ELECTROSTATICS */
1430 velec = _mm_mul_pd(qq12,rinv12);
1431 felec = _mm_mul_pd(velec,rinvsq12);
1435 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1437 /* Calculate temporary vectorial force */
1438 tx = _mm_mul_pd(fscal,dx12);
1439 ty = _mm_mul_pd(fscal,dy12);
1440 tz = _mm_mul_pd(fscal,dz12);
1442 /* Update vectorial force */
1443 fix1 = _mm_add_pd(fix1,tx);
1444 fiy1 = _mm_add_pd(fiy1,ty);
1445 fiz1 = _mm_add_pd(fiz1,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(qq13,rinv13);
1457 felec = _mm_mul_pd(velec,rinvsq13);
1461 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1463 /* Calculate temporary vectorial force */
1464 tx = _mm_mul_pd(fscal,dx13);
1465 ty = _mm_mul_pd(fscal,dy13);
1466 tz = _mm_mul_pd(fscal,dz13);
1468 /* Update vectorial force */
1469 fix1 = _mm_add_pd(fix1,tx);
1470 fiy1 = _mm_add_pd(fiy1,ty);
1471 fiz1 = _mm_add_pd(fiz1,tz);
1473 fjx3 = _mm_add_pd(fjx3,tx);
1474 fjy3 = _mm_add_pd(fjy3,ty);
1475 fjz3 = _mm_add_pd(fjz3,tz);
1477 /**************************
1478 * CALCULATE INTERACTIONS *
1479 **************************/
1481 /* COULOMB ELECTROSTATICS */
1482 velec = _mm_mul_pd(qq21,rinv21);
1483 felec = _mm_mul_pd(velec,rinvsq21);
1487 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1489 /* Calculate temporary vectorial force */
1490 tx = _mm_mul_pd(fscal,dx21);
1491 ty = _mm_mul_pd(fscal,dy21);
1492 tz = _mm_mul_pd(fscal,dz21);
1494 /* Update vectorial force */
1495 fix2 = _mm_add_pd(fix2,tx);
1496 fiy2 = _mm_add_pd(fiy2,ty);
1497 fiz2 = _mm_add_pd(fiz2,tz);
1499 fjx1 = _mm_add_pd(fjx1,tx);
1500 fjy1 = _mm_add_pd(fjy1,ty);
1501 fjz1 = _mm_add_pd(fjz1,tz);
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1507 /* COULOMB ELECTROSTATICS */
1508 velec = _mm_mul_pd(qq22,rinv22);
1509 felec = _mm_mul_pd(velec,rinvsq22);
1513 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1515 /* Calculate temporary vectorial force */
1516 tx = _mm_mul_pd(fscal,dx22);
1517 ty = _mm_mul_pd(fscal,dy22);
1518 tz = _mm_mul_pd(fscal,dz22);
1520 /* Update vectorial force */
1521 fix2 = _mm_add_pd(fix2,tx);
1522 fiy2 = _mm_add_pd(fiy2,ty);
1523 fiz2 = _mm_add_pd(fiz2,tz);
1525 fjx2 = _mm_add_pd(fjx2,tx);
1526 fjy2 = _mm_add_pd(fjy2,ty);
1527 fjz2 = _mm_add_pd(fjz2,tz);
1529 /**************************
1530 * CALCULATE INTERACTIONS *
1531 **************************/
1533 /* COULOMB ELECTROSTATICS */
1534 velec = _mm_mul_pd(qq23,rinv23);
1535 felec = _mm_mul_pd(velec,rinvsq23);
1539 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1541 /* Calculate temporary vectorial force */
1542 tx = _mm_mul_pd(fscal,dx23);
1543 ty = _mm_mul_pd(fscal,dy23);
1544 tz = _mm_mul_pd(fscal,dz23);
1546 /* Update vectorial force */
1547 fix2 = _mm_add_pd(fix2,tx);
1548 fiy2 = _mm_add_pd(fiy2,ty);
1549 fiz2 = _mm_add_pd(fiz2,tz);
1551 fjx3 = _mm_add_pd(fjx3,tx);
1552 fjy3 = _mm_add_pd(fjy3,ty);
1553 fjz3 = _mm_add_pd(fjz3,tz);
1555 /**************************
1556 * CALCULATE INTERACTIONS *
1557 **************************/
1559 /* COULOMB ELECTROSTATICS */
1560 velec = _mm_mul_pd(qq31,rinv31);
1561 felec = _mm_mul_pd(velec,rinvsq31);
1565 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1567 /* Calculate temporary vectorial force */
1568 tx = _mm_mul_pd(fscal,dx31);
1569 ty = _mm_mul_pd(fscal,dy31);
1570 tz = _mm_mul_pd(fscal,dz31);
1572 /* Update vectorial force */
1573 fix3 = _mm_add_pd(fix3,tx);
1574 fiy3 = _mm_add_pd(fiy3,ty);
1575 fiz3 = _mm_add_pd(fiz3,tz);
1577 fjx1 = _mm_add_pd(fjx1,tx);
1578 fjy1 = _mm_add_pd(fjy1,ty);
1579 fjz1 = _mm_add_pd(fjz1,tz);
1581 /**************************
1582 * CALCULATE INTERACTIONS *
1583 **************************/
1585 /* COULOMB ELECTROSTATICS */
1586 velec = _mm_mul_pd(qq32,rinv32);
1587 felec = _mm_mul_pd(velec,rinvsq32);
1591 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1593 /* Calculate temporary vectorial force */
1594 tx = _mm_mul_pd(fscal,dx32);
1595 ty = _mm_mul_pd(fscal,dy32);
1596 tz = _mm_mul_pd(fscal,dz32);
1598 /* Update vectorial force */
1599 fix3 = _mm_add_pd(fix3,tx);
1600 fiy3 = _mm_add_pd(fiy3,ty);
1601 fiz3 = _mm_add_pd(fiz3,tz);
1603 fjx2 = _mm_add_pd(fjx2,tx);
1604 fjy2 = _mm_add_pd(fjy2,ty);
1605 fjz2 = _mm_add_pd(fjz2,tz);
1607 /**************************
1608 * CALCULATE INTERACTIONS *
1609 **************************/
1611 /* COULOMB ELECTROSTATICS */
1612 velec = _mm_mul_pd(qq33,rinv33);
1613 felec = _mm_mul_pd(velec,rinvsq33);
1617 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1619 /* Calculate temporary vectorial force */
1620 tx = _mm_mul_pd(fscal,dx33);
1621 ty = _mm_mul_pd(fscal,dy33);
1622 tz = _mm_mul_pd(fscal,dz33);
1624 /* Update vectorial force */
1625 fix3 = _mm_add_pd(fix3,tx);
1626 fiy3 = _mm_add_pd(fiy3,ty);
1627 fiz3 = _mm_add_pd(fiz3,tz);
1629 fjx3 = _mm_add_pd(fjx3,tx);
1630 fjy3 = _mm_add_pd(fjy3,ty);
1631 fjz3 = _mm_add_pd(fjz3,tz);
1633 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1635 /* Inner loop uses 243 flops */
1638 /* End of innermost loop */
1640 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1641 f+i_coord_offset+DIM,fshift+i_shift_offset);
1643 /* Increment number of inner iterations */
1644 inneriter += j_index_end - j_index_start;
1646 /* Outer loop uses 18 flops */
1649 /* Increment number of outer iterations */
1652 /* Update outer/inner flops */
1654 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*243);