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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3W3_VF_sse2_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_VF_sse2_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
104 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
107 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
108 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
109 __m128d dummy_mask,cutoff_mask;
110 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
111 __m128d one = _mm_set1_pd(1.0);
112 __m128d two = _mm_set1_pd(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm_set1_pd(fr->epsfac);
125 charge = mdatoms->chargeA;
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
133 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
134 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
137 jq0 = _mm_set1_pd(charge[inr+0]);
138 jq1 = _mm_set1_pd(charge[inr+1]);
139 jq2 = _mm_set1_pd(charge[inr+2]);
140 vdwjidx0A = 2*vdwtype[inr+0];
141 qq00 = _mm_mul_pd(iq0,jq0);
142 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
143 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
144 qq01 = _mm_mul_pd(iq0,jq1);
145 qq02 = _mm_mul_pd(iq0,jq2);
146 qq10 = _mm_mul_pd(iq1,jq0);
147 qq11 = _mm_mul_pd(iq1,jq1);
148 qq12 = _mm_mul_pd(iq1,jq2);
149 qq20 = _mm_mul_pd(iq2,jq0);
150 qq21 = _mm_mul_pd(iq2,jq1);
151 qq22 = _mm_mul_pd(iq2,jq2);
153 /* Avoid stupid compiler warnings */
161 /* Start outer loop over neighborlists */
162 for(iidx=0; iidx<nri; iidx++)
164 /* Load shift vector for this list */
165 i_shift_offset = DIM*shiftidx[iidx];
167 /* Load limits for loop over neighbors */
168 j_index_start = jindex[iidx];
169 j_index_end = jindex[iidx+1];
171 /* Get outer coordinate index */
173 i_coord_offset = DIM*inr;
175 /* Load i particle coords and add shift vector */
176 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
177 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
179 fix0 = _mm_setzero_pd();
180 fiy0 = _mm_setzero_pd();
181 fiz0 = _mm_setzero_pd();
182 fix1 = _mm_setzero_pd();
183 fiy1 = _mm_setzero_pd();
184 fiz1 = _mm_setzero_pd();
185 fix2 = _mm_setzero_pd();
186 fiy2 = _mm_setzero_pd();
187 fiz2 = _mm_setzero_pd();
189 /* Reset potential sums */
190 velecsum = _mm_setzero_pd();
191 vvdwsum = _mm_setzero_pd();
193 /* Start inner kernel loop */
194 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
197 /* Get j neighbor index, and coordinate index */
200 j_coord_offsetA = DIM*jnrA;
201 j_coord_offsetB = DIM*jnrB;
203 /* load j atom coordinates */
204 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
205 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
207 /* Calculate displacement vector */
208 dx00 = _mm_sub_pd(ix0,jx0);
209 dy00 = _mm_sub_pd(iy0,jy0);
210 dz00 = _mm_sub_pd(iz0,jz0);
211 dx01 = _mm_sub_pd(ix0,jx1);
212 dy01 = _mm_sub_pd(iy0,jy1);
213 dz01 = _mm_sub_pd(iz0,jz1);
214 dx02 = _mm_sub_pd(ix0,jx2);
215 dy02 = _mm_sub_pd(iy0,jy2);
216 dz02 = _mm_sub_pd(iz0,jz2);
217 dx10 = _mm_sub_pd(ix1,jx0);
218 dy10 = _mm_sub_pd(iy1,jy0);
219 dz10 = _mm_sub_pd(iz1,jz0);
220 dx11 = _mm_sub_pd(ix1,jx1);
221 dy11 = _mm_sub_pd(iy1,jy1);
222 dz11 = _mm_sub_pd(iz1,jz1);
223 dx12 = _mm_sub_pd(ix1,jx2);
224 dy12 = _mm_sub_pd(iy1,jy2);
225 dz12 = _mm_sub_pd(iz1,jz2);
226 dx20 = _mm_sub_pd(ix2,jx0);
227 dy20 = _mm_sub_pd(iy2,jy0);
228 dz20 = _mm_sub_pd(iz2,jz0);
229 dx21 = _mm_sub_pd(ix2,jx1);
230 dy21 = _mm_sub_pd(iy2,jy1);
231 dz21 = _mm_sub_pd(iz2,jz1);
232 dx22 = _mm_sub_pd(ix2,jx2);
233 dy22 = _mm_sub_pd(iy2,jy2);
234 dz22 = _mm_sub_pd(iz2,jz2);
236 /* Calculate squared distance and things based on it */
237 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
238 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
239 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
240 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
241 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
242 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
243 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
244 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
245 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
247 rinv00 = gmx_mm_invsqrt_pd(rsq00);
248 rinv01 = gmx_mm_invsqrt_pd(rsq01);
249 rinv02 = gmx_mm_invsqrt_pd(rsq02);
250 rinv10 = gmx_mm_invsqrt_pd(rsq10);
251 rinv11 = gmx_mm_invsqrt_pd(rsq11);
252 rinv12 = gmx_mm_invsqrt_pd(rsq12);
253 rinv20 = gmx_mm_invsqrt_pd(rsq20);
254 rinv21 = gmx_mm_invsqrt_pd(rsq21);
255 rinv22 = gmx_mm_invsqrt_pd(rsq22);
257 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
258 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
259 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
260 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
261 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
262 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
263 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
264 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
265 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
267 fjx0 = _mm_setzero_pd();
268 fjy0 = _mm_setzero_pd();
269 fjz0 = _mm_setzero_pd();
270 fjx1 = _mm_setzero_pd();
271 fjy1 = _mm_setzero_pd();
272 fjz1 = _mm_setzero_pd();
273 fjx2 = _mm_setzero_pd();
274 fjy2 = _mm_setzero_pd();
275 fjz2 = _mm_setzero_pd();
277 /**************************
278 * CALCULATE INTERACTIONS *
279 **************************/
281 /* COULOMB ELECTROSTATICS */
282 velec = _mm_mul_pd(qq00,rinv00);
283 felec = _mm_mul_pd(velec,rinvsq00);
285 /* LENNARD-JONES DISPERSION/REPULSION */
287 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
288 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
289 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
290 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
291 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
293 /* Update potential sum for this i atom from the interaction with this j atom. */
294 velecsum = _mm_add_pd(velecsum,velec);
295 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
297 fscal = _mm_add_pd(felec,fvdw);
299 /* Calculate temporary vectorial force */
300 tx = _mm_mul_pd(fscal,dx00);
301 ty = _mm_mul_pd(fscal,dy00);
302 tz = _mm_mul_pd(fscal,dz00);
304 /* Update vectorial force */
305 fix0 = _mm_add_pd(fix0,tx);
306 fiy0 = _mm_add_pd(fiy0,ty);
307 fiz0 = _mm_add_pd(fiz0,tz);
309 fjx0 = _mm_add_pd(fjx0,tx);
310 fjy0 = _mm_add_pd(fjy0,ty);
311 fjz0 = _mm_add_pd(fjz0,tz);
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 /* COULOMB ELECTROSTATICS */
318 velec = _mm_mul_pd(qq01,rinv01);
319 felec = _mm_mul_pd(velec,rinvsq01);
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velecsum = _mm_add_pd(velecsum,velec);
326 /* Calculate temporary vectorial force */
327 tx = _mm_mul_pd(fscal,dx01);
328 ty = _mm_mul_pd(fscal,dy01);
329 tz = _mm_mul_pd(fscal,dz01);
331 /* Update vectorial force */
332 fix0 = _mm_add_pd(fix0,tx);
333 fiy0 = _mm_add_pd(fiy0,ty);
334 fiz0 = _mm_add_pd(fiz0,tz);
336 fjx1 = _mm_add_pd(fjx1,tx);
337 fjy1 = _mm_add_pd(fjy1,ty);
338 fjz1 = _mm_add_pd(fjz1,tz);
340 /**************************
341 * CALCULATE INTERACTIONS *
342 **************************/
344 /* COULOMB ELECTROSTATICS */
345 velec = _mm_mul_pd(qq02,rinv02);
346 felec = _mm_mul_pd(velec,rinvsq02);
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velecsum = _mm_add_pd(velecsum,velec);
353 /* Calculate temporary vectorial force */
354 tx = _mm_mul_pd(fscal,dx02);
355 ty = _mm_mul_pd(fscal,dy02);
356 tz = _mm_mul_pd(fscal,dz02);
358 /* Update vectorial force */
359 fix0 = _mm_add_pd(fix0,tx);
360 fiy0 = _mm_add_pd(fiy0,ty);
361 fiz0 = _mm_add_pd(fiz0,tz);
363 fjx2 = _mm_add_pd(fjx2,tx);
364 fjy2 = _mm_add_pd(fjy2,ty);
365 fjz2 = _mm_add_pd(fjz2,tz);
367 /**************************
368 * CALCULATE INTERACTIONS *
369 **************************/
371 /* COULOMB ELECTROSTATICS */
372 velec = _mm_mul_pd(qq10,rinv10);
373 felec = _mm_mul_pd(velec,rinvsq10);
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velecsum = _mm_add_pd(velecsum,velec);
380 /* Calculate temporary vectorial force */
381 tx = _mm_mul_pd(fscal,dx10);
382 ty = _mm_mul_pd(fscal,dy10);
383 tz = _mm_mul_pd(fscal,dz10);
385 /* Update vectorial force */
386 fix1 = _mm_add_pd(fix1,tx);
387 fiy1 = _mm_add_pd(fiy1,ty);
388 fiz1 = _mm_add_pd(fiz1,tz);
390 fjx0 = _mm_add_pd(fjx0,tx);
391 fjy0 = _mm_add_pd(fjy0,ty);
392 fjz0 = _mm_add_pd(fjz0,tz);
394 /**************************
395 * CALCULATE INTERACTIONS *
396 **************************/
398 /* COULOMB ELECTROSTATICS */
399 velec = _mm_mul_pd(qq11,rinv11);
400 felec = _mm_mul_pd(velec,rinvsq11);
402 /* Update potential sum for this i atom from the interaction with this j atom. */
403 velecsum = _mm_add_pd(velecsum,velec);
407 /* Calculate temporary vectorial force */
408 tx = _mm_mul_pd(fscal,dx11);
409 ty = _mm_mul_pd(fscal,dy11);
410 tz = _mm_mul_pd(fscal,dz11);
412 /* Update vectorial force */
413 fix1 = _mm_add_pd(fix1,tx);
414 fiy1 = _mm_add_pd(fiy1,ty);
415 fiz1 = _mm_add_pd(fiz1,tz);
417 fjx1 = _mm_add_pd(fjx1,tx);
418 fjy1 = _mm_add_pd(fjy1,ty);
419 fjz1 = _mm_add_pd(fjz1,tz);
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 /* COULOMB ELECTROSTATICS */
426 velec = _mm_mul_pd(qq12,rinv12);
427 felec = _mm_mul_pd(velec,rinvsq12);
429 /* Update potential sum for this i atom from the interaction with this j atom. */
430 velecsum = _mm_add_pd(velecsum,velec);
434 /* Calculate temporary vectorial force */
435 tx = _mm_mul_pd(fscal,dx12);
436 ty = _mm_mul_pd(fscal,dy12);
437 tz = _mm_mul_pd(fscal,dz12);
439 /* Update vectorial force */
440 fix1 = _mm_add_pd(fix1,tx);
441 fiy1 = _mm_add_pd(fiy1,ty);
442 fiz1 = _mm_add_pd(fiz1,tz);
444 fjx2 = _mm_add_pd(fjx2,tx);
445 fjy2 = _mm_add_pd(fjy2,ty);
446 fjz2 = _mm_add_pd(fjz2,tz);
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
452 /* COULOMB ELECTROSTATICS */
453 velec = _mm_mul_pd(qq20,rinv20);
454 felec = _mm_mul_pd(velec,rinvsq20);
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 velecsum = _mm_add_pd(velecsum,velec);
461 /* Calculate temporary vectorial force */
462 tx = _mm_mul_pd(fscal,dx20);
463 ty = _mm_mul_pd(fscal,dy20);
464 tz = _mm_mul_pd(fscal,dz20);
466 /* Update vectorial force */
467 fix2 = _mm_add_pd(fix2,tx);
468 fiy2 = _mm_add_pd(fiy2,ty);
469 fiz2 = _mm_add_pd(fiz2,tz);
471 fjx0 = _mm_add_pd(fjx0,tx);
472 fjy0 = _mm_add_pd(fjy0,ty);
473 fjz0 = _mm_add_pd(fjz0,tz);
475 /**************************
476 * CALCULATE INTERACTIONS *
477 **************************/
479 /* COULOMB ELECTROSTATICS */
480 velec = _mm_mul_pd(qq21,rinv21);
481 felec = _mm_mul_pd(velec,rinvsq21);
483 /* Update potential sum for this i atom from the interaction with this j atom. */
484 velecsum = _mm_add_pd(velecsum,velec);
488 /* Calculate temporary vectorial force */
489 tx = _mm_mul_pd(fscal,dx21);
490 ty = _mm_mul_pd(fscal,dy21);
491 tz = _mm_mul_pd(fscal,dz21);
493 /* Update vectorial force */
494 fix2 = _mm_add_pd(fix2,tx);
495 fiy2 = _mm_add_pd(fiy2,ty);
496 fiz2 = _mm_add_pd(fiz2,tz);
498 fjx1 = _mm_add_pd(fjx1,tx);
499 fjy1 = _mm_add_pd(fjy1,ty);
500 fjz1 = _mm_add_pd(fjz1,tz);
502 /**************************
503 * CALCULATE INTERACTIONS *
504 **************************/
506 /* COULOMB ELECTROSTATICS */
507 velec = _mm_mul_pd(qq22,rinv22);
508 felec = _mm_mul_pd(velec,rinvsq22);
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 velecsum = _mm_add_pd(velecsum,velec);
515 /* Calculate temporary vectorial force */
516 tx = _mm_mul_pd(fscal,dx22);
517 ty = _mm_mul_pd(fscal,dy22);
518 tz = _mm_mul_pd(fscal,dz22);
520 /* Update vectorial force */
521 fix2 = _mm_add_pd(fix2,tx);
522 fiy2 = _mm_add_pd(fiy2,ty);
523 fiz2 = _mm_add_pd(fiz2,tz);
525 fjx2 = _mm_add_pd(fjx2,tx);
526 fjy2 = _mm_add_pd(fjy2,ty);
527 fjz2 = _mm_add_pd(fjz2,tz);
529 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
531 /* Inner loop uses 264 flops */
538 j_coord_offsetA = DIM*jnrA;
540 /* load j atom coordinates */
541 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
542 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
544 /* Calculate displacement vector */
545 dx00 = _mm_sub_pd(ix0,jx0);
546 dy00 = _mm_sub_pd(iy0,jy0);
547 dz00 = _mm_sub_pd(iz0,jz0);
548 dx01 = _mm_sub_pd(ix0,jx1);
549 dy01 = _mm_sub_pd(iy0,jy1);
550 dz01 = _mm_sub_pd(iz0,jz1);
551 dx02 = _mm_sub_pd(ix0,jx2);
552 dy02 = _mm_sub_pd(iy0,jy2);
553 dz02 = _mm_sub_pd(iz0,jz2);
554 dx10 = _mm_sub_pd(ix1,jx0);
555 dy10 = _mm_sub_pd(iy1,jy0);
556 dz10 = _mm_sub_pd(iz1,jz0);
557 dx11 = _mm_sub_pd(ix1,jx1);
558 dy11 = _mm_sub_pd(iy1,jy1);
559 dz11 = _mm_sub_pd(iz1,jz1);
560 dx12 = _mm_sub_pd(ix1,jx2);
561 dy12 = _mm_sub_pd(iy1,jy2);
562 dz12 = _mm_sub_pd(iz1,jz2);
563 dx20 = _mm_sub_pd(ix2,jx0);
564 dy20 = _mm_sub_pd(iy2,jy0);
565 dz20 = _mm_sub_pd(iz2,jz0);
566 dx21 = _mm_sub_pd(ix2,jx1);
567 dy21 = _mm_sub_pd(iy2,jy1);
568 dz21 = _mm_sub_pd(iz2,jz1);
569 dx22 = _mm_sub_pd(ix2,jx2);
570 dy22 = _mm_sub_pd(iy2,jy2);
571 dz22 = _mm_sub_pd(iz2,jz2);
573 /* Calculate squared distance and things based on it */
574 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
575 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
576 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
577 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
578 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
579 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
580 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
581 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
582 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
584 rinv00 = gmx_mm_invsqrt_pd(rsq00);
585 rinv01 = gmx_mm_invsqrt_pd(rsq01);
586 rinv02 = gmx_mm_invsqrt_pd(rsq02);
587 rinv10 = gmx_mm_invsqrt_pd(rsq10);
588 rinv11 = gmx_mm_invsqrt_pd(rsq11);
589 rinv12 = gmx_mm_invsqrt_pd(rsq12);
590 rinv20 = gmx_mm_invsqrt_pd(rsq20);
591 rinv21 = gmx_mm_invsqrt_pd(rsq21);
592 rinv22 = gmx_mm_invsqrt_pd(rsq22);
594 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
595 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
596 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
597 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
598 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
599 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
600 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
601 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
602 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
604 fjx0 = _mm_setzero_pd();
605 fjy0 = _mm_setzero_pd();
606 fjz0 = _mm_setzero_pd();
607 fjx1 = _mm_setzero_pd();
608 fjy1 = _mm_setzero_pd();
609 fjz1 = _mm_setzero_pd();
610 fjx2 = _mm_setzero_pd();
611 fjy2 = _mm_setzero_pd();
612 fjz2 = _mm_setzero_pd();
614 /**************************
615 * CALCULATE INTERACTIONS *
616 **************************/
618 /* COULOMB ELECTROSTATICS */
619 velec = _mm_mul_pd(qq00,rinv00);
620 felec = _mm_mul_pd(velec,rinvsq00);
622 /* LENNARD-JONES DISPERSION/REPULSION */
624 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
625 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
626 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
627 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
628 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
630 /* Update potential sum for this i atom from the interaction with this j atom. */
631 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
632 velecsum = _mm_add_pd(velecsum,velec);
633 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
634 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
636 fscal = _mm_add_pd(felec,fvdw);
638 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
640 /* Calculate temporary vectorial force */
641 tx = _mm_mul_pd(fscal,dx00);
642 ty = _mm_mul_pd(fscal,dy00);
643 tz = _mm_mul_pd(fscal,dz00);
645 /* Update vectorial force */
646 fix0 = _mm_add_pd(fix0,tx);
647 fiy0 = _mm_add_pd(fiy0,ty);
648 fiz0 = _mm_add_pd(fiz0,tz);
650 fjx0 = _mm_add_pd(fjx0,tx);
651 fjy0 = _mm_add_pd(fjy0,ty);
652 fjz0 = _mm_add_pd(fjz0,tz);
654 /**************************
655 * CALCULATE INTERACTIONS *
656 **************************/
658 /* COULOMB ELECTROSTATICS */
659 velec = _mm_mul_pd(qq01,rinv01);
660 felec = _mm_mul_pd(velec,rinvsq01);
662 /* Update potential sum for this i atom from the interaction with this j atom. */
663 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
664 velecsum = _mm_add_pd(velecsum,velec);
668 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
670 /* Calculate temporary vectorial force */
671 tx = _mm_mul_pd(fscal,dx01);
672 ty = _mm_mul_pd(fscal,dy01);
673 tz = _mm_mul_pd(fscal,dz01);
675 /* Update vectorial force */
676 fix0 = _mm_add_pd(fix0,tx);
677 fiy0 = _mm_add_pd(fiy0,ty);
678 fiz0 = _mm_add_pd(fiz0,tz);
680 fjx1 = _mm_add_pd(fjx1,tx);
681 fjy1 = _mm_add_pd(fjy1,ty);
682 fjz1 = _mm_add_pd(fjz1,tz);
684 /**************************
685 * CALCULATE INTERACTIONS *
686 **************************/
688 /* COULOMB ELECTROSTATICS */
689 velec = _mm_mul_pd(qq02,rinv02);
690 felec = _mm_mul_pd(velec,rinvsq02);
692 /* Update potential sum for this i atom from the interaction with this j atom. */
693 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
694 velecsum = _mm_add_pd(velecsum,velec);
698 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
700 /* Calculate temporary vectorial force */
701 tx = _mm_mul_pd(fscal,dx02);
702 ty = _mm_mul_pd(fscal,dy02);
703 tz = _mm_mul_pd(fscal,dz02);
705 /* Update vectorial force */
706 fix0 = _mm_add_pd(fix0,tx);
707 fiy0 = _mm_add_pd(fiy0,ty);
708 fiz0 = _mm_add_pd(fiz0,tz);
710 fjx2 = _mm_add_pd(fjx2,tx);
711 fjy2 = _mm_add_pd(fjy2,ty);
712 fjz2 = _mm_add_pd(fjz2,tz);
714 /**************************
715 * CALCULATE INTERACTIONS *
716 **************************/
718 /* COULOMB ELECTROSTATICS */
719 velec = _mm_mul_pd(qq10,rinv10);
720 felec = _mm_mul_pd(velec,rinvsq10);
722 /* Update potential sum for this i atom from the interaction with this j atom. */
723 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
724 velecsum = _mm_add_pd(velecsum,velec);
728 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
730 /* Calculate temporary vectorial force */
731 tx = _mm_mul_pd(fscal,dx10);
732 ty = _mm_mul_pd(fscal,dy10);
733 tz = _mm_mul_pd(fscal,dz10);
735 /* Update vectorial force */
736 fix1 = _mm_add_pd(fix1,tx);
737 fiy1 = _mm_add_pd(fiy1,ty);
738 fiz1 = _mm_add_pd(fiz1,tz);
740 fjx0 = _mm_add_pd(fjx0,tx);
741 fjy0 = _mm_add_pd(fjy0,ty);
742 fjz0 = _mm_add_pd(fjz0,tz);
744 /**************************
745 * CALCULATE INTERACTIONS *
746 **************************/
748 /* COULOMB ELECTROSTATICS */
749 velec = _mm_mul_pd(qq11,rinv11);
750 felec = _mm_mul_pd(velec,rinvsq11);
752 /* Update potential sum for this i atom from the interaction with this j atom. */
753 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
754 velecsum = _mm_add_pd(velecsum,velec);
758 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
760 /* Calculate temporary vectorial force */
761 tx = _mm_mul_pd(fscal,dx11);
762 ty = _mm_mul_pd(fscal,dy11);
763 tz = _mm_mul_pd(fscal,dz11);
765 /* Update vectorial force */
766 fix1 = _mm_add_pd(fix1,tx);
767 fiy1 = _mm_add_pd(fiy1,ty);
768 fiz1 = _mm_add_pd(fiz1,tz);
770 fjx1 = _mm_add_pd(fjx1,tx);
771 fjy1 = _mm_add_pd(fjy1,ty);
772 fjz1 = _mm_add_pd(fjz1,tz);
774 /**************************
775 * CALCULATE INTERACTIONS *
776 **************************/
778 /* COULOMB ELECTROSTATICS */
779 velec = _mm_mul_pd(qq12,rinv12);
780 felec = _mm_mul_pd(velec,rinvsq12);
782 /* Update potential sum for this i atom from the interaction with this j atom. */
783 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
784 velecsum = _mm_add_pd(velecsum,velec);
788 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
790 /* Calculate temporary vectorial force */
791 tx = _mm_mul_pd(fscal,dx12);
792 ty = _mm_mul_pd(fscal,dy12);
793 tz = _mm_mul_pd(fscal,dz12);
795 /* Update vectorial force */
796 fix1 = _mm_add_pd(fix1,tx);
797 fiy1 = _mm_add_pd(fiy1,ty);
798 fiz1 = _mm_add_pd(fiz1,tz);
800 fjx2 = _mm_add_pd(fjx2,tx);
801 fjy2 = _mm_add_pd(fjy2,ty);
802 fjz2 = _mm_add_pd(fjz2,tz);
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 /* COULOMB ELECTROSTATICS */
809 velec = _mm_mul_pd(qq20,rinv20);
810 felec = _mm_mul_pd(velec,rinvsq20);
812 /* Update potential sum for this i atom from the interaction with this j atom. */
813 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
814 velecsum = _mm_add_pd(velecsum,velec);
818 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
820 /* Calculate temporary vectorial force */
821 tx = _mm_mul_pd(fscal,dx20);
822 ty = _mm_mul_pd(fscal,dy20);
823 tz = _mm_mul_pd(fscal,dz20);
825 /* Update vectorial force */
826 fix2 = _mm_add_pd(fix2,tx);
827 fiy2 = _mm_add_pd(fiy2,ty);
828 fiz2 = _mm_add_pd(fiz2,tz);
830 fjx0 = _mm_add_pd(fjx0,tx);
831 fjy0 = _mm_add_pd(fjy0,ty);
832 fjz0 = _mm_add_pd(fjz0,tz);
834 /**************************
835 * CALCULATE INTERACTIONS *
836 **************************/
838 /* COULOMB ELECTROSTATICS */
839 velec = _mm_mul_pd(qq21,rinv21);
840 felec = _mm_mul_pd(velec,rinvsq21);
842 /* Update potential sum for this i atom from the interaction with this j atom. */
843 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
844 velecsum = _mm_add_pd(velecsum,velec);
848 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
850 /* Calculate temporary vectorial force */
851 tx = _mm_mul_pd(fscal,dx21);
852 ty = _mm_mul_pd(fscal,dy21);
853 tz = _mm_mul_pd(fscal,dz21);
855 /* Update vectorial force */
856 fix2 = _mm_add_pd(fix2,tx);
857 fiy2 = _mm_add_pd(fiy2,ty);
858 fiz2 = _mm_add_pd(fiz2,tz);
860 fjx1 = _mm_add_pd(fjx1,tx);
861 fjy1 = _mm_add_pd(fjy1,ty);
862 fjz1 = _mm_add_pd(fjz1,tz);
864 /**************************
865 * CALCULATE INTERACTIONS *
866 **************************/
868 /* COULOMB ELECTROSTATICS */
869 velec = _mm_mul_pd(qq22,rinv22);
870 felec = _mm_mul_pd(velec,rinvsq22);
872 /* Update potential sum for this i atom from the interaction with this j atom. */
873 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
874 velecsum = _mm_add_pd(velecsum,velec);
878 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
880 /* Calculate temporary vectorial force */
881 tx = _mm_mul_pd(fscal,dx22);
882 ty = _mm_mul_pd(fscal,dy22);
883 tz = _mm_mul_pd(fscal,dz22);
885 /* Update vectorial force */
886 fix2 = _mm_add_pd(fix2,tx);
887 fiy2 = _mm_add_pd(fiy2,ty);
888 fiz2 = _mm_add_pd(fiz2,tz);
890 fjx2 = _mm_add_pd(fjx2,tx);
891 fjy2 = _mm_add_pd(fjy2,ty);
892 fjz2 = _mm_add_pd(fjz2,tz);
894 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
896 /* Inner loop uses 264 flops */
899 /* End of innermost loop */
901 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
902 f+i_coord_offset,fshift+i_shift_offset);
905 /* Update potential energies */
906 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
907 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
909 /* Increment number of inner iterations */
910 inneriter += j_index_end - j_index_start;
912 /* Outer loop uses 20 flops */
915 /* Increment number of outer iterations */
918 /* Update outer/inner flops */
920 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*264);
923 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sse2_double
924 * Electrostatics interaction: Coulomb
925 * VdW interaction: LennardJones
926 * Geometry: Water3-Water3
927 * Calculate force/pot: Force
930 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sse2_double
931 (t_nblist * gmx_restrict nlist,
932 rvec * gmx_restrict xx,
933 rvec * gmx_restrict ff,
934 t_forcerec * gmx_restrict fr,
935 t_mdatoms * gmx_restrict mdatoms,
936 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
937 t_nrnb * gmx_restrict nrnb)
939 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
940 * just 0 for non-waters.
941 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
942 * jnr indices corresponding to data put in the four positions in the SIMD register.
944 int i_shift_offset,i_coord_offset,outeriter,inneriter;
945 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
947 int j_coord_offsetA,j_coord_offsetB;
948 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
950 real *shiftvec,*fshift,*x,*f;
951 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
953 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
955 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
957 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
958 int vdwjidx0A,vdwjidx0B;
959 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
960 int vdwjidx1A,vdwjidx1B;
961 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
962 int vdwjidx2A,vdwjidx2B;
963 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
964 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
965 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
966 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
967 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
968 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
969 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
970 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
971 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
972 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
973 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
976 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
979 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
980 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
981 __m128d dummy_mask,cutoff_mask;
982 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
983 __m128d one = _mm_set1_pd(1.0);
984 __m128d two = _mm_set1_pd(2.0);
990 jindex = nlist->jindex;
992 shiftidx = nlist->shift;
994 shiftvec = fr->shift_vec[0];
995 fshift = fr->fshift[0];
996 facel = _mm_set1_pd(fr->epsfac);
997 charge = mdatoms->chargeA;
998 nvdwtype = fr->ntype;
1000 vdwtype = mdatoms->typeA;
1002 /* Setup water-specific parameters */
1003 inr = nlist->iinr[0];
1004 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1005 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1006 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1007 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1009 jq0 = _mm_set1_pd(charge[inr+0]);
1010 jq1 = _mm_set1_pd(charge[inr+1]);
1011 jq2 = _mm_set1_pd(charge[inr+2]);
1012 vdwjidx0A = 2*vdwtype[inr+0];
1013 qq00 = _mm_mul_pd(iq0,jq0);
1014 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1015 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1016 qq01 = _mm_mul_pd(iq0,jq1);
1017 qq02 = _mm_mul_pd(iq0,jq2);
1018 qq10 = _mm_mul_pd(iq1,jq0);
1019 qq11 = _mm_mul_pd(iq1,jq1);
1020 qq12 = _mm_mul_pd(iq1,jq2);
1021 qq20 = _mm_mul_pd(iq2,jq0);
1022 qq21 = _mm_mul_pd(iq2,jq1);
1023 qq22 = _mm_mul_pd(iq2,jq2);
1025 /* Avoid stupid compiler warnings */
1027 j_coord_offsetA = 0;
1028 j_coord_offsetB = 0;
1033 /* Start outer loop over neighborlists */
1034 for(iidx=0; iidx<nri; iidx++)
1036 /* Load shift vector for this list */
1037 i_shift_offset = DIM*shiftidx[iidx];
1039 /* Load limits for loop over neighbors */
1040 j_index_start = jindex[iidx];
1041 j_index_end = jindex[iidx+1];
1043 /* Get outer coordinate index */
1045 i_coord_offset = DIM*inr;
1047 /* Load i particle coords and add shift vector */
1048 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1049 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1051 fix0 = _mm_setzero_pd();
1052 fiy0 = _mm_setzero_pd();
1053 fiz0 = _mm_setzero_pd();
1054 fix1 = _mm_setzero_pd();
1055 fiy1 = _mm_setzero_pd();
1056 fiz1 = _mm_setzero_pd();
1057 fix2 = _mm_setzero_pd();
1058 fiy2 = _mm_setzero_pd();
1059 fiz2 = _mm_setzero_pd();
1061 /* Start inner kernel loop */
1062 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1065 /* Get j neighbor index, and coordinate index */
1067 jnrB = jjnr[jidx+1];
1068 j_coord_offsetA = DIM*jnrA;
1069 j_coord_offsetB = DIM*jnrB;
1071 /* load j atom coordinates */
1072 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1073 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1075 /* Calculate displacement vector */
1076 dx00 = _mm_sub_pd(ix0,jx0);
1077 dy00 = _mm_sub_pd(iy0,jy0);
1078 dz00 = _mm_sub_pd(iz0,jz0);
1079 dx01 = _mm_sub_pd(ix0,jx1);
1080 dy01 = _mm_sub_pd(iy0,jy1);
1081 dz01 = _mm_sub_pd(iz0,jz1);
1082 dx02 = _mm_sub_pd(ix0,jx2);
1083 dy02 = _mm_sub_pd(iy0,jy2);
1084 dz02 = _mm_sub_pd(iz0,jz2);
1085 dx10 = _mm_sub_pd(ix1,jx0);
1086 dy10 = _mm_sub_pd(iy1,jy0);
1087 dz10 = _mm_sub_pd(iz1,jz0);
1088 dx11 = _mm_sub_pd(ix1,jx1);
1089 dy11 = _mm_sub_pd(iy1,jy1);
1090 dz11 = _mm_sub_pd(iz1,jz1);
1091 dx12 = _mm_sub_pd(ix1,jx2);
1092 dy12 = _mm_sub_pd(iy1,jy2);
1093 dz12 = _mm_sub_pd(iz1,jz2);
1094 dx20 = _mm_sub_pd(ix2,jx0);
1095 dy20 = _mm_sub_pd(iy2,jy0);
1096 dz20 = _mm_sub_pd(iz2,jz0);
1097 dx21 = _mm_sub_pd(ix2,jx1);
1098 dy21 = _mm_sub_pd(iy2,jy1);
1099 dz21 = _mm_sub_pd(iz2,jz1);
1100 dx22 = _mm_sub_pd(ix2,jx2);
1101 dy22 = _mm_sub_pd(iy2,jy2);
1102 dz22 = _mm_sub_pd(iz2,jz2);
1104 /* Calculate squared distance and things based on it */
1105 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1106 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1107 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1108 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1109 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1110 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1111 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1112 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1113 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1115 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1116 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1117 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1118 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1119 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1120 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1121 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1122 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1123 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1125 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1126 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1127 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1128 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1129 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1130 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1131 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1132 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1133 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1135 fjx0 = _mm_setzero_pd();
1136 fjy0 = _mm_setzero_pd();
1137 fjz0 = _mm_setzero_pd();
1138 fjx1 = _mm_setzero_pd();
1139 fjy1 = _mm_setzero_pd();
1140 fjz1 = _mm_setzero_pd();
1141 fjx2 = _mm_setzero_pd();
1142 fjy2 = _mm_setzero_pd();
1143 fjz2 = _mm_setzero_pd();
1145 /**************************
1146 * CALCULATE INTERACTIONS *
1147 **************************/
1149 /* COULOMB ELECTROSTATICS */
1150 velec = _mm_mul_pd(qq00,rinv00);
1151 felec = _mm_mul_pd(velec,rinvsq00);
1153 /* LENNARD-JONES DISPERSION/REPULSION */
1155 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1156 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1158 fscal = _mm_add_pd(felec,fvdw);
1160 /* Calculate temporary vectorial force */
1161 tx = _mm_mul_pd(fscal,dx00);
1162 ty = _mm_mul_pd(fscal,dy00);
1163 tz = _mm_mul_pd(fscal,dz00);
1165 /* Update vectorial force */
1166 fix0 = _mm_add_pd(fix0,tx);
1167 fiy0 = _mm_add_pd(fiy0,ty);
1168 fiz0 = _mm_add_pd(fiz0,tz);
1170 fjx0 = _mm_add_pd(fjx0,tx);
1171 fjy0 = _mm_add_pd(fjy0,ty);
1172 fjz0 = _mm_add_pd(fjz0,tz);
1174 /**************************
1175 * CALCULATE INTERACTIONS *
1176 **************************/
1178 /* COULOMB ELECTROSTATICS */
1179 velec = _mm_mul_pd(qq01,rinv01);
1180 felec = _mm_mul_pd(velec,rinvsq01);
1184 /* Calculate temporary vectorial force */
1185 tx = _mm_mul_pd(fscal,dx01);
1186 ty = _mm_mul_pd(fscal,dy01);
1187 tz = _mm_mul_pd(fscal,dz01);
1189 /* Update vectorial force */
1190 fix0 = _mm_add_pd(fix0,tx);
1191 fiy0 = _mm_add_pd(fiy0,ty);
1192 fiz0 = _mm_add_pd(fiz0,tz);
1194 fjx1 = _mm_add_pd(fjx1,tx);
1195 fjy1 = _mm_add_pd(fjy1,ty);
1196 fjz1 = _mm_add_pd(fjz1,tz);
1198 /**************************
1199 * CALCULATE INTERACTIONS *
1200 **************************/
1202 /* COULOMB ELECTROSTATICS */
1203 velec = _mm_mul_pd(qq02,rinv02);
1204 felec = _mm_mul_pd(velec,rinvsq02);
1208 /* Calculate temporary vectorial force */
1209 tx = _mm_mul_pd(fscal,dx02);
1210 ty = _mm_mul_pd(fscal,dy02);
1211 tz = _mm_mul_pd(fscal,dz02);
1213 /* Update vectorial force */
1214 fix0 = _mm_add_pd(fix0,tx);
1215 fiy0 = _mm_add_pd(fiy0,ty);
1216 fiz0 = _mm_add_pd(fiz0,tz);
1218 fjx2 = _mm_add_pd(fjx2,tx);
1219 fjy2 = _mm_add_pd(fjy2,ty);
1220 fjz2 = _mm_add_pd(fjz2,tz);
1222 /**************************
1223 * CALCULATE INTERACTIONS *
1224 **************************/
1226 /* COULOMB ELECTROSTATICS */
1227 velec = _mm_mul_pd(qq10,rinv10);
1228 felec = _mm_mul_pd(velec,rinvsq10);
1232 /* Calculate temporary vectorial force */
1233 tx = _mm_mul_pd(fscal,dx10);
1234 ty = _mm_mul_pd(fscal,dy10);
1235 tz = _mm_mul_pd(fscal,dz10);
1237 /* Update vectorial force */
1238 fix1 = _mm_add_pd(fix1,tx);
1239 fiy1 = _mm_add_pd(fiy1,ty);
1240 fiz1 = _mm_add_pd(fiz1,tz);
1242 fjx0 = _mm_add_pd(fjx0,tx);
1243 fjy0 = _mm_add_pd(fjy0,ty);
1244 fjz0 = _mm_add_pd(fjz0,tz);
1246 /**************************
1247 * CALCULATE INTERACTIONS *
1248 **************************/
1250 /* COULOMB ELECTROSTATICS */
1251 velec = _mm_mul_pd(qq11,rinv11);
1252 felec = _mm_mul_pd(velec,rinvsq11);
1256 /* Calculate temporary vectorial force */
1257 tx = _mm_mul_pd(fscal,dx11);
1258 ty = _mm_mul_pd(fscal,dy11);
1259 tz = _mm_mul_pd(fscal,dz11);
1261 /* Update vectorial force */
1262 fix1 = _mm_add_pd(fix1,tx);
1263 fiy1 = _mm_add_pd(fiy1,ty);
1264 fiz1 = _mm_add_pd(fiz1,tz);
1266 fjx1 = _mm_add_pd(fjx1,tx);
1267 fjy1 = _mm_add_pd(fjy1,ty);
1268 fjz1 = _mm_add_pd(fjz1,tz);
1270 /**************************
1271 * CALCULATE INTERACTIONS *
1272 **************************/
1274 /* COULOMB ELECTROSTATICS */
1275 velec = _mm_mul_pd(qq12,rinv12);
1276 felec = _mm_mul_pd(velec,rinvsq12);
1280 /* Calculate temporary vectorial force */
1281 tx = _mm_mul_pd(fscal,dx12);
1282 ty = _mm_mul_pd(fscal,dy12);
1283 tz = _mm_mul_pd(fscal,dz12);
1285 /* Update vectorial force */
1286 fix1 = _mm_add_pd(fix1,tx);
1287 fiy1 = _mm_add_pd(fiy1,ty);
1288 fiz1 = _mm_add_pd(fiz1,tz);
1290 fjx2 = _mm_add_pd(fjx2,tx);
1291 fjy2 = _mm_add_pd(fjy2,ty);
1292 fjz2 = _mm_add_pd(fjz2,tz);
1294 /**************************
1295 * CALCULATE INTERACTIONS *
1296 **************************/
1298 /* COULOMB ELECTROSTATICS */
1299 velec = _mm_mul_pd(qq20,rinv20);
1300 felec = _mm_mul_pd(velec,rinvsq20);
1304 /* Calculate temporary vectorial force */
1305 tx = _mm_mul_pd(fscal,dx20);
1306 ty = _mm_mul_pd(fscal,dy20);
1307 tz = _mm_mul_pd(fscal,dz20);
1309 /* Update vectorial force */
1310 fix2 = _mm_add_pd(fix2,tx);
1311 fiy2 = _mm_add_pd(fiy2,ty);
1312 fiz2 = _mm_add_pd(fiz2,tz);
1314 fjx0 = _mm_add_pd(fjx0,tx);
1315 fjy0 = _mm_add_pd(fjy0,ty);
1316 fjz0 = _mm_add_pd(fjz0,tz);
1318 /**************************
1319 * CALCULATE INTERACTIONS *
1320 **************************/
1322 /* COULOMB ELECTROSTATICS */
1323 velec = _mm_mul_pd(qq21,rinv21);
1324 felec = _mm_mul_pd(velec,rinvsq21);
1328 /* Calculate temporary vectorial force */
1329 tx = _mm_mul_pd(fscal,dx21);
1330 ty = _mm_mul_pd(fscal,dy21);
1331 tz = _mm_mul_pd(fscal,dz21);
1333 /* Update vectorial force */
1334 fix2 = _mm_add_pd(fix2,tx);
1335 fiy2 = _mm_add_pd(fiy2,ty);
1336 fiz2 = _mm_add_pd(fiz2,tz);
1338 fjx1 = _mm_add_pd(fjx1,tx);
1339 fjy1 = _mm_add_pd(fjy1,ty);
1340 fjz1 = _mm_add_pd(fjz1,tz);
1342 /**************************
1343 * CALCULATE INTERACTIONS *
1344 **************************/
1346 /* COULOMB ELECTROSTATICS */
1347 velec = _mm_mul_pd(qq22,rinv22);
1348 felec = _mm_mul_pd(velec,rinvsq22);
1352 /* Calculate temporary vectorial force */
1353 tx = _mm_mul_pd(fscal,dx22);
1354 ty = _mm_mul_pd(fscal,dy22);
1355 tz = _mm_mul_pd(fscal,dz22);
1357 /* Update vectorial force */
1358 fix2 = _mm_add_pd(fix2,tx);
1359 fiy2 = _mm_add_pd(fiy2,ty);
1360 fiz2 = _mm_add_pd(fiz2,tz);
1362 fjx2 = _mm_add_pd(fjx2,tx);
1363 fjy2 = _mm_add_pd(fjy2,ty);
1364 fjz2 = _mm_add_pd(fjz2,tz);
1366 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1368 /* Inner loop uses 250 flops */
1371 if(jidx<j_index_end)
1375 j_coord_offsetA = DIM*jnrA;
1377 /* load j atom coordinates */
1378 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1379 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1381 /* Calculate displacement vector */
1382 dx00 = _mm_sub_pd(ix0,jx0);
1383 dy00 = _mm_sub_pd(iy0,jy0);
1384 dz00 = _mm_sub_pd(iz0,jz0);
1385 dx01 = _mm_sub_pd(ix0,jx1);
1386 dy01 = _mm_sub_pd(iy0,jy1);
1387 dz01 = _mm_sub_pd(iz0,jz1);
1388 dx02 = _mm_sub_pd(ix0,jx2);
1389 dy02 = _mm_sub_pd(iy0,jy2);
1390 dz02 = _mm_sub_pd(iz0,jz2);
1391 dx10 = _mm_sub_pd(ix1,jx0);
1392 dy10 = _mm_sub_pd(iy1,jy0);
1393 dz10 = _mm_sub_pd(iz1,jz0);
1394 dx11 = _mm_sub_pd(ix1,jx1);
1395 dy11 = _mm_sub_pd(iy1,jy1);
1396 dz11 = _mm_sub_pd(iz1,jz1);
1397 dx12 = _mm_sub_pd(ix1,jx2);
1398 dy12 = _mm_sub_pd(iy1,jy2);
1399 dz12 = _mm_sub_pd(iz1,jz2);
1400 dx20 = _mm_sub_pd(ix2,jx0);
1401 dy20 = _mm_sub_pd(iy2,jy0);
1402 dz20 = _mm_sub_pd(iz2,jz0);
1403 dx21 = _mm_sub_pd(ix2,jx1);
1404 dy21 = _mm_sub_pd(iy2,jy1);
1405 dz21 = _mm_sub_pd(iz2,jz1);
1406 dx22 = _mm_sub_pd(ix2,jx2);
1407 dy22 = _mm_sub_pd(iy2,jy2);
1408 dz22 = _mm_sub_pd(iz2,jz2);
1410 /* Calculate squared distance and things based on it */
1411 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1412 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1413 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1414 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1415 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1416 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1417 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1418 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1419 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1421 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1422 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1423 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1424 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1425 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1426 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1427 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1428 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1429 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1431 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1432 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1433 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1434 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1435 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1436 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1437 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1438 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1439 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1441 fjx0 = _mm_setzero_pd();
1442 fjy0 = _mm_setzero_pd();
1443 fjz0 = _mm_setzero_pd();
1444 fjx1 = _mm_setzero_pd();
1445 fjy1 = _mm_setzero_pd();
1446 fjz1 = _mm_setzero_pd();
1447 fjx2 = _mm_setzero_pd();
1448 fjy2 = _mm_setzero_pd();
1449 fjz2 = _mm_setzero_pd();
1451 /**************************
1452 * CALCULATE INTERACTIONS *
1453 **************************/
1455 /* COULOMB ELECTROSTATICS */
1456 velec = _mm_mul_pd(qq00,rinv00);
1457 felec = _mm_mul_pd(velec,rinvsq00);
1459 /* LENNARD-JONES DISPERSION/REPULSION */
1461 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1462 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1464 fscal = _mm_add_pd(felec,fvdw);
1466 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1468 /* Calculate temporary vectorial force */
1469 tx = _mm_mul_pd(fscal,dx00);
1470 ty = _mm_mul_pd(fscal,dy00);
1471 tz = _mm_mul_pd(fscal,dz00);
1473 /* Update vectorial force */
1474 fix0 = _mm_add_pd(fix0,tx);
1475 fiy0 = _mm_add_pd(fiy0,ty);
1476 fiz0 = _mm_add_pd(fiz0,tz);
1478 fjx0 = _mm_add_pd(fjx0,tx);
1479 fjy0 = _mm_add_pd(fjy0,ty);
1480 fjz0 = _mm_add_pd(fjz0,tz);
1482 /**************************
1483 * CALCULATE INTERACTIONS *
1484 **************************/
1486 /* COULOMB ELECTROSTATICS */
1487 velec = _mm_mul_pd(qq01,rinv01);
1488 felec = _mm_mul_pd(velec,rinvsq01);
1492 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1494 /* Calculate temporary vectorial force */
1495 tx = _mm_mul_pd(fscal,dx01);
1496 ty = _mm_mul_pd(fscal,dy01);
1497 tz = _mm_mul_pd(fscal,dz01);
1499 /* Update vectorial force */
1500 fix0 = _mm_add_pd(fix0,tx);
1501 fiy0 = _mm_add_pd(fiy0,ty);
1502 fiz0 = _mm_add_pd(fiz0,tz);
1504 fjx1 = _mm_add_pd(fjx1,tx);
1505 fjy1 = _mm_add_pd(fjy1,ty);
1506 fjz1 = _mm_add_pd(fjz1,tz);
1508 /**************************
1509 * CALCULATE INTERACTIONS *
1510 **************************/
1512 /* COULOMB ELECTROSTATICS */
1513 velec = _mm_mul_pd(qq02,rinv02);
1514 felec = _mm_mul_pd(velec,rinvsq02);
1518 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1520 /* Calculate temporary vectorial force */
1521 tx = _mm_mul_pd(fscal,dx02);
1522 ty = _mm_mul_pd(fscal,dy02);
1523 tz = _mm_mul_pd(fscal,dz02);
1525 /* Update vectorial force */
1526 fix0 = _mm_add_pd(fix0,tx);
1527 fiy0 = _mm_add_pd(fiy0,ty);
1528 fiz0 = _mm_add_pd(fiz0,tz);
1530 fjx2 = _mm_add_pd(fjx2,tx);
1531 fjy2 = _mm_add_pd(fjy2,ty);
1532 fjz2 = _mm_add_pd(fjz2,tz);
1534 /**************************
1535 * CALCULATE INTERACTIONS *
1536 **************************/
1538 /* COULOMB ELECTROSTATICS */
1539 velec = _mm_mul_pd(qq10,rinv10);
1540 felec = _mm_mul_pd(velec,rinvsq10);
1544 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1546 /* Calculate temporary vectorial force */
1547 tx = _mm_mul_pd(fscal,dx10);
1548 ty = _mm_mul_pd(fscal,dy10);
1549 tz = _mm_mul_pd(fscal,dz10);
1551 /* Update vectorial force */
1552 fix1 = _mm_add_pd(fix1,tx);
1553 fiy1 = _mm_add_pd(fiy1,ty);
1554 fiz1 = _mm_add_pd(fiz1,tz);
1556 fjx0 = _mm_add_pd(fjx0,tx);
1557 fjy0 = _mm_add_pd(fjy0,ty);
1558 fjz0 = _mm_add_pd(fjz0,tz);
1560 /**************************
1561 * CALCULATE INTERACTIONS *
1562 **************************/
1564 /* COULOMB ELECTROSTATICS */
1565 velec = _mm_mul_pd(qq11,rinv11);
1566 felec = _mm_mul_pd(velec,rinvsq11);
1570 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1572 /* Calculate temporary vectorial force */
1573 tx = _mm_mul_pd(fscal,dx11);
1574 ty = _mm_mul_pd(fscal,dy11);
1575 tz = _mm_mul_pd(fscal,dz11);
1577 /* Update vectorial force */
1578 fix1 = _mm_add_pd(fix1,tx);
1579 fiy1 = _mm_add_pd(fiy1,ty);
1580 fiz1 = _mm_add_pd(fiz1,tz);
1582 fjx1 = _mm_add_pd(fjx1,tx);
1583 fjy1 = _mm_add_pd(fjy1,ty);
1584 fjz1 = _mm_add_pd(fjz1,tz);
1586 /**************************
1587 * CALCULATE INTERACTIONS *
1588 **************************/
1590 /* COULOMB ELECTROSTATICS */
1591 velec = _mm_mul_pd(qq12,rinv12);
1592 felec = _mm_mul_pd(velec,rinvsq12);
1596 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1598 /* Calculate temporary vectorial force */
1599 tx = _mm_mul_pd(fscal,dx12);
1600 ty = _mm_mul_pd(fscal,dy12);
1601 tz = _mm_mul_pd(fscal,dz12);
1603 /* Update vectorial force */
1604 fix1 = _mm_add_pd(fix1,tx);
1605 fiy1 = _mm_add_pd(fiy1,ty);
1606 fiz1 = _mm_add_pd(fiz1,tz);
1608 fjx2 = _mm_add_pd(fjx2,tx);
1609 fjy2 = _mm_add_pd(fjy2,ty);
1610 fjz2 = _mm_add_pd(fjz2,tz);
1612 /**************************
1613 * CALCULATE INTERACTIONS *
1614 **************************/
1616 /* COULOMB ELECTROSTATICS */
1617 velec = _mm_mul_pd(qq20,rinv20);
1618 felec = _mm_mul_pd(velec,rinvsq20);
1622 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1624 /* Calculate temporary vectorial force */
1625 tx = _mm_mul_pd(fscal,dx20);
1626 ty = _mm_mul_pd(fscal,dy20);
1627 tz = _mm_mul_pd(fscal,dz20);
1629 /* Update vectorial force */
1630 fix2 = _mm_add_pd(fix2,tx);
1631 fiy2 = _mm_add_pd(fiy2,ty);
1632 fiz2 = _mm_add_pd(fiz2,tz);
1634 fjx0 = _mm_add_pd(fjx0,tx);
1635 fjy0 = _mm_add_pd(fjy0,ty);
1636 fjz0 = _mm_add_pd(fjz0,tz);
1638 /**************************
1639 * CALCULATE INTERACTIONS *
1640 **************************/
1642 /* COULOMB ELECTROSTATICS */
1643 velec = _mm_mul_pd(qq21,rinv21);
1644 felec = _mm_mul_pd(velec,rinvsq21);
1648 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1650 /* Calculate temporary vectorial force */
1651 tx = _mm_mul_pd(fscal,dx21);
1652 ty = _mm_mul_pd(fscal,dy21);
1653 tz = _mm_mul_pd(fscal,dz21);
1655 /* Update vectorial force */
1656 fix2 = _mm_add_pd(fix2,tx);
1657 fiy2 = _mm_add_pd(fiy2,ty);
1658 fiz2 = _mm_add_pd(fiz2,tz);
1660 fjx1 = _mm_add_pd(fjx1,tx);
1661 fjy1 = _mm_add_pd(fjy1,ty);
1662 fjz1 = _mm_add_pd(fjz1,tz);
1664 /**************************
1665 * CALCULATE INTERACTIONS *
1666 **************************/
1668 /* COULOMB ELECTROSTATICS */
1669 velec = _mm_mul_pd(qq22,rinv22);
1670 felec = _mm_mul_pd(velec,rinvsq22);
1674 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1676 /* Calculate temporary vectorial force */
1677 tx = _mm_mul_pd(fscal,dx22);
1678 ty = _mm_mul_pd(fscal,dy22);
1679 tz = _mm_mul_pd(fscal,dz22);
1681 /* Update vectorial force */
1682 fix2 = _mm_add_pd(fix2,tx);
1683 fiy2 = _mm_add_pd(fiy2,ty);
1684 fiz2 = _mm_add_pd(fiz2,tz);
1686 fjx2 = _mm_add_pd(fjx2,tx);
1687 fjy2 = _mm_add_pd(fjy2,ty);
1688 fjz2 = _mm_add_pd(fjz2,tz);
1690 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1692 /* Inner loop uses 250 flops */
1695 /* End of innermost loop */
1697 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1698 f+i_coord_offset,fshift+i_shift_offset);
1700 /* Increment number of inner iterations */
1701 inneriter += j_index_end - j_index_start;
1703 /* Outer loop uses 18 flops */
1706 /* Increment number of outer iterations */
1709 /* Update outer/inner flops */
1711 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);