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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gmx_math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3W3_VF_avx_128_fma_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_VF_avx_128_fma_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
109 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
110 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
111 __m128d dummy_mask,cutoff_mask;
112 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
113 __m128d one = _mm_set1_pd(1.0);
114 __m128d two = _mm_set1_pd(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm_set1_pd(fr->epsfac);
127 charge = mdatoms->chargeA;
128 nvdwtype = fr->ntype;
130 vdwtype = mdatoms->typeA;
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
135 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
136 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
137 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
139 jq0 = _mm_set1_pd(charge[inr+0]);
140 jq1 = _mm_set1_pd(charge[inr+1]);
141 jq2 = _mm_set1_pd(charge[inr+2]);
142 vdwjidx0A = 2*vdwtype[inr+0];
143 qq00 = _mm_mul_pd(iq0,jq0);
144 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
145 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
146 qq01 = _mm_mul_pd(iq0,jq1);
147 qq02 = _mm_mul_pd(iq0,jq2);
148 qq10 = _mm_mul_pd(iq1,jq0);
149 qq11 = _mm_mul_pd(iq1,jq1);
150 qq12 = _mm_mul_pd(iq1,jq2);
151 qq20 = _mm_mul_pd(iq2,jq0);
152 qq21 = _mm_mul_pd(iq2,jq1);
153 qq22 = _mm_mul_pd(iq2,jq2);
155 /* Avoid stupid compiler warnings */
163 /* Start outer loop over neighborlists */
164 for(iidx=0; iidx<nri; iidx++)
166 /* Load shift vector for this list */
167 i_shift_offset = DIM*shiftidx[iidx];
169 /* Load limits for loop over neighbors */
170 j_index_start = jindex[iidx];
171 j_index_end = jindex[iidx+1];
173 /* Get outer coordinate index */
175 i_coord_offset = DIM*inr;
177 /* Load i particle coords and add shift vector */
178 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
179 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
181 fix0 = _mm_setzero_pd();
182 fiy0 = _mm_setzero_pd();
183 fiz0 = _mm_setzero_pd();
184 fix1 = _mm_setzero_pd();
185 fiy1 = _mm_setzero_pd();
186 fiz1 = _mm_setzero_pd();
187 fix2 = _mm_setzero_pd();
188 fiy2 = _mm_setzero_pd();
189 fiz2 = _mm_setzero_pd();
191 /* Reset potential sums */
192 velecsum = _mm_setzero_pd();
193 vvdwsum = _mm_setzero_pd();
195 /* Start inner kernel loop */
196 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
199 /* Get j neighbor index, and coordinate index */
202 j_coord_offsetA = DIM*jnrA;
203 j_coord_offsetB = DIM*jnrB;
205 /* load j atom coordinates */
206 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
207 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
209 /* Calculate displacement vector */
210 dx00 = _mm_sub_pd(ix0,jx0);
211 dy00 = _mm_sub_pd(iy0,jy0);
212 dz00 = _mm_sub_pd(iz0,jz0);
213 dx01 = _mm_sub_pd(ix0,jx1);
214 dy01 = _mm_sub_pd(iy0,jy1);
215 dz01 = _mm_sub_pd(iz0,jz1);
216 dx02 = _mm_sub_pd(ix0,jx2);
217 dy02 = _mm_sub_pd(iy0,jy2);
218 dz02 = _mm_sub_pd(iz0,jz2);
219 dx10 = _mm_sub_pd(ix1,jx0);
220 dy10 = _mm_sub_pd(iy1,jy0);
221 dz10 = _mm_sub_pd(iz1,jz0);
222 dx11 = _mm_sub_pd(ix1,jx1);
223 dy11 = _mm_sub_pd(iy1,jy1);
224 dz11 = _mm_sub_pd(iz1,jz1);
225 dx12 = _mm_sub_pd(ix1,jx2);
226 dy12 = _mm_sub_pd(iy1,jy2);
227 dz12 = _mm_sub_pd(iz1,jz2);
228 dx20 = _mm_sub_pd(ix2,jx0);
229 dy20 = _mm_sub_pd(iy2,jy0);
230 dz20 = _mm_sub_pd(iz2,jz0);
231 dx21 = _mm_sub_pd(ix2,jx1);
232 dy21 = _mm_sub_pd(iy2,jy1);
233 dz21 = _mm_sub_pd(iz2,jz1);
234 dx22 = _mm_sub_pd(ix2,jx2);
235 dy22 = _mm_sub_pd(iy2,jy2);
236 dz22 = _mm_sub_pd(iz2,jz2);
238 /* Calculate squared distance and things based on it */
239 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
240 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
241 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
242 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
243 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
244 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
245 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
246 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
247 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
249 rinv00 = gmx_mm_invsqrt_pd(rsq00);
250 rinv01 = gmx_mm_invsqrt_pd(rsq01);
251 rinv02 = gmx_mm_invsqrt_pd(rsq02);
252 rinv10 = gmx_mm_invsqrt_pd(rsq10);
253 rinv11 = gmx_mm_invsqrt_pd(rsq11);
254 rinv12 = gmx_mm_invsqrt_pd(rsq12);
255 rinv20 = gmx_mm_invsqrt_pd(rsq20);
256 rinv21 = gmx_mm_invsqrt_pd(rsq21);
257 rinv22 = gmx_mm_invsqrt_pd(rsq22);
259 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
260 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
261 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
262 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
263 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
264 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
265 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
266 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
267 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
269 fjx0 = _mm_setzero_pd();
270 fjy0 = _mm_setzero_pd();
271 fjz0 = _mm_setzero_pd();
272 fjx1 = _mm_setzero_pd();
273 fjy1 = _mm_setzero_pd();
274 fjz1 = _mm_setzero_pd();
275 fjx2 = _mm_setzero_pd();
276 fjy2 = _mm_setzero_pd();
277 fjz2 = _mm_setzero_pd();
279 /**************************
280 * CALCULATE INTERACTIONS *
281 **************************/
283 /* COULOMB ELECTROSTATICS */
284 velec = _mm_mul_pd(qq00,rinv00);
285 felec = _mm_mul_pd(velec,rinvsq00);
287 /* LENNARD-JONES DISPERSION/REPULSION */
289 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
290 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
291 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
292 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
293 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 velecsum = _mm_add_pd(velecsum,velec);
297 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
299 fscal = _mm_add_pd(felec,fvdw);
301 /* Update vectorial force */
302 fix0 = _mm_macc_pd(dx00,fscal,fix0);
303 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
304 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
306 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
307 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
308 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 /* COULOMB ELECTROSTATICS */
315 velec = _mm_mul_pd(qq01,rinv01);
316 felec = _mm_mul_pd(velec,rinvsq01);
318 /* Update potential sum for this i atom from the interaction with this j atom. */
319 velecsum = _mm_add_pd(velecsum,velec);
323 /* Update vectorial force */
324 fix0 = _mm_macc_pd(dx01,fscal,fix0);
325 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
326 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
328 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
329 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
330 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
336 /* COULOMB ELECTROSTATICS */
337 velec = _mm_mul_pd(qq02,rinv02);
338 felec = _mm_mul_pd(velec,rinvsq02);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velecsum = _mm_add_pd(velecsum,velec);
345 /* Update vectorial force */
346 fix0 = _mm_macc_pd(dx02,fscal,fix0);
347 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
348 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
350 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
351 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
352 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 /* COULOMB ELECTROSTATICS */
359 velec = _mm_mul_pd(qq10,rinv10);
360 felec = _mm_mul_pd(velec,rinvsq10);
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velecsum = _mm_add_pd(velecsum,velec);
367 /* Update vectorial force */
368 fix1 = _mm_macc_pd(dx10,fscal,fix1);
369 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
370 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
372 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
373 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
374 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
376 /**************************
377 * CALCULATE INTERACTIONS *
378 **************************/
380 /* COULOMB ELECTROSTATICS */
381 velec = _mm_mul_pd(qq11,rinv11);
382 felec = _mm_mul_pd(velec,rinvsq11);
384 /* Update potential sum for this i atom from the interaction with this j atom. */
385 velecsum = _mm_add_pd(velecsum,velec);
389 /* Update vectorial force */
390 fix1 = _mm_macc_pd(dx11,fscal,fix1);
391 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
392 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
394 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
395 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
396 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 /* COULOMB ELECTROSTATICS */
403 velec = _mm_mul_pd(qq12,rinv12);
404 felec = _mm_mul_pd(velec,rinvsq12);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velecsum = _mm_add_pd(velecsum,velec);
411 /* Update vectorial force */
412 fix1 = _mm_macc_pd(dx12,fscal,fix1);
413 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
414 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
416 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
417 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
418 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 /* COULOMB ELECTROSTATICS */
425 velec = _mm_mul_pd(qq20,rinv20);
426 felec = _mm_mul_pd(velec,rinvsq20);
428 /* Update potential sum for this i atom from the interaction with this j atom. */
429 velecsum = _mm_add_pd(velecsum,velec);
433 /* Update vectorial force */
434 fix2 = _mm_macc_pd(dx20,fscal,fix2);
435 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
436 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
438 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
439 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
440 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
442 /**************************
443 * CALCULATE INTERACTIONS *
444 **************************/
446 /* COULOMB ELECTROSTATICS */
447 velec = _mm_mul_pd(qq21,rinv21);
448 felec = _mm_mul_pd(velec,rinvsq21);
450 /* Update potential sum for this i atom from the interaction with this j atom. */
451 velecsum = _mm_add_pd(velecsum,velec);
455 /* Update vectorial force */
456 fix2 = _mm_macc_pd(dx21,fscal,fix2);
457 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
458 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
460 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
461 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
462 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 /* COULOMB ELECTROSTATICS */
469 velec = _mm_mul_pd(qq22,rinv22);
470 felec = _mm_mul_pd(velec,rinvsq22);
472 /* Update potential sum for this i atom from the interaction with this j atom. */
473 velecsum = _mm_add_pd(velecsum,velec);
477 /* Update vectorial force */
478 fix2 = _mm_macc_pd(dx22,fscal,fix2);
479 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
480 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
482 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
483 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
484 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
486 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
488 /* Inner loop uses 291 flops */
495 j_coord_offsetA = DIM*jnrA;
497 /* load j atom coordinates */
498 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
499 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
501 /* Calculate displacement vector */
502 dx00 = _mm_sub_pd(ix0,jx0);
503 dy00 = _mm_sub_pd(iy0,jy0);
504 dz00 = _mm_sub_pd(iz0,jz0);
505 dx01 = _mm_sub_pd(ix0,jx1);
506 dy01 = _mm_sub_pd(iy0,jy1);
507 dz01 = _mm_sub_pd(iz0,jz1);
508 dx02 = _mm_sub_pd(ix0,jx2);
509 dy02 = _mm_sub_pd(iy0,jy2);
510 dz02 = _mm_sub_pd(iz0,jz2);
511 dx10 = _mm_sub_pd(ix1,jx0);
512 dy10 = _mm_sub_pd(iy1,jy0);
513 dz10 = _mm_sub_pd(iz1,jz0);
514 dx11 = _mm_sub_pd(ix1,jx1);
515 dy11 = _mm_sub_pd(iy1,jy1);
516 dz11 = _mm_sub_pd(iz1,jz1);
517 dx12 = _mm_sub_pd(ix1,jx2);
518 dy12 = _mm_sub_pd(iy1,jy2);
519 dz12 = _mm_sub_pd(iz1,jz2);
520 dx20 = _mm_sub_pd(ix2,jx0);
521 dy20 = _mm_sub_pd(iy2,jy0);
522 dz20 = _mm_sub_pd(iz2,jz0);
523 dx21 = _mm_sub_pd(ix2,jx1);
524 dy21 = _mm_sub_pd(iy2,jy1);
525 dz21 = _mm_sub_pd(iz2,jz1);
526 dx22 = _mm_sub_pd(ix2,jx2);
527 dy22 = _mm_sub_pd(iy2,jy2);
528 dz22 = _mm_sub_pd(iz2,jz2);
530 /* Calculate squared distance and things based on it */
531 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
532 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
533 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
534 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
535 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
536 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
537 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
538 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
539 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
541 rinv00 = gmx_mm_invsqrt_pd(rsq00);
542 rinv01 = gmx_mm_invsqrt_pd(rsq01);
543 rinv02 = gmx_mm_invsqrt_pd(rsq02);
544 rinv10 = gmx_mm_invsqrt_pd(rsq10);
545 rinv11 = gmx_mm_invsqrt_pd(rsq11);
546 rinv12 = gmx_mm_invsqrt_pd(rsq12);
547 rinv20 = gmx_mm_invsqrt_pd(rsq20);
548 rinv21 = gmx_mm_invsqrt_pd(rsq21);
549 rinv22 = gmx_mm_invsqrt_pd(rsq22);
551 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
552 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
553 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
554 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
555 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
556 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
557 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
558 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
559 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
561 fjx0 = _mm_setzero_pd();
562 fjy0 = _mm_setzero_pd();
563 fjz0 = _mm_setzero_pd();
564 fjx1 = _mm_setzero_pd();
565 fjy1 = _mm_setzero_pd();
566 fjz1 = _mm_setzero_pd();
567 fjx2 = _mm_setzero_pd();
568 fjy2 = _mm_setzero_pd();
569 fjz2 = _mm_setzero_pd();
571 /**************************
572 * CALCULATE INTERACTIONS *
573 **************************/
575 /* COULOMB ELECTROSTATICS */
576 velec = _mm_mul_pd(qq00,rinv00);
577 felec = _mm_mul_pd(velec,rinvsq00);
579 /* LENNARD-JONES DISPERSION/REPULSION */
581 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
582 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
583 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
584 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
585 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
587 /* Update potential sum for this i atom from the interaction with this j atom. */
588 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
589 velecsum = _mm_add_pd(velecsum,velec);
590 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
591 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
593 fscal = _mm_add_pd(felec,fvdw);
595 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
597 /* Update vectorial force */
598 fix0 = _mm_macc_pd(dx00,fscal,fix0);
599 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
600 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
602 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
603 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
604 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
606 /**************************
607 * CALCULATE INTERACTIONS *
608 **************************/
610 /* COULOMB ELECTROSTATICS */
611 velec = _mm_mul_pd(qq01,rinv01);
612 felec = _mm_mul_pd(velec,rinvsq01);
614 /* Update potential sum for this i atom from the interaction with this j atom. */
615 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
616 velecsum = _mm_add_pd(velecsum,velec);
620 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
622 /* Update vectorial force */
623 fix0 = _mm_macc_pd(dx01,fscal,fix0);
624 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
625 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
627 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
628 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
629 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
631 /**************************
632 * CALCULATE INTERACTIONS *
633 **************************/
635 /* COULOMB ELECTROSTATICS */
636 velec = _mm_mul_pd(qq02,rinv02);
637 felec = _mm_mul_pd(velec,rinvsq02);
639 /* Update potential sum for this i atom from the interaction with this j atom. */
640 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
641 velecsum = _mm_add_pd(velecsum,velec);
645 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
647 /* Update vectorial force */
648 fix0 = _mm_macc_pd(dx02,fscal,fix0);
649 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
650 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
652 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
653 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
654 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
656 /**************************
657 * CALCULATE INTERACTIONS *
658 **************************/
660 /* COULOMB ELECTROSTATICS */
661 velec = _mm_mul_pd(qq10,rinv10);
662 felec = _mm_mul_pd(velec,rinvsq10);
664 /* Update potential sum for this i atom from the interaction with this j atom. */
665 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
666 velecsum = _mm_add_pd(velecsum,velec);
670 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
672 /* Update vectorial force */
673 fix1 = _mm_macc_pd(dx10,fscal,fix1);
674 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
675 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
677 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
678 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
679 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
681 /**************************
682 * CALCULATE INTERACTIONS *
683 **************************/
685 /* COULOMB ELECTROSTATICS */
686 velec = _mm_mul_pd(qq11,rinv11);
687 felec = _mm_mul_pd(velec,rinvsq11);
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 /* Update vectorial force */
698 fix1 = _mm_macc_pd(dx11,fscal,fix1);
699 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
700 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
702 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
703 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
704 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
706 /**************************
707 * CALCULATE INTERACTIONS *
708 **************************/
710 /* COULOMB ELECTROSTATICS */
711 velec = _mm_mul_pd(qq12,rinv12);
712 felec = _mm_mul_pd(velec,rinvsq12);
714 /* Update potential sum for this i atom from the interaction with this j atom. */
715 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
716 velecsum = _mm_add_pd(velecsum,velec);
720 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
722 /* Update vectorial force */
723 fix1 = _mm_macc_pd(dx12,fscal,fix1);
724 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
725 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
727 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
728 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
729 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
731 /**************************
732 * CALCULATE INTERACTIONS *
733 **************************/
735 /* COULOMB ELECTROSTATICS */
736 velec = _mm_mul_pd(qq20,rinv20);
737 felec = _mm_mul_pd(velec,rinvsq20);
739 /* Update potential sum for this i atom from the interaction with this j atom. */
740 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
741 velecsum = _mm_add_pd(velecsum,velec);
745 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
747 /* Update vectorial force */
748 fix2 = _mm_macc_pd(dx20,fscal,fix2);
749 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
750 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
752 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
753 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
754 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
756 /**************************
757 * CALCULATE INTERACTIONS *
758 **************************/
760 /* COULOMB ELECTROSTATICS */
761 velec = _mm_mul_pd(qq21,rinv21);
762 felec = _mm_mul_pd(velec,rinvsq21);
764 /* Update potential sum for this i atom from the interaction with this j atom. */
765 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
766 velecsum = _mm_add_pd(velecsum,velec);
770 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
772 /* Update vectorial force */
773 fix2 = _mm_macc_pd(dx21,fscal,fix2);
774 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
775 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
777 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
778 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
779 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
781 /**************************
782 * CALCULATE INTERACTIONS *
783 **************************/
785 /* COULOMB ELECTROSTATICS */
786 velec = _mm_mul_pd(qq22,rinv22);
787 felec = _mm_mul_pd(velec,rinvsq22);
789 /* Update potential sum for this i atom from the interaction with this j atom. */
790 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
791 velecsum = _mm_add_pd(velecsum,velec);
795 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
797 /* Update vectorial force */
798 fix2 = _mm_macc_pd(dx22,fscal,fix2);
799 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
800 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
802 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
803 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
804 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
806 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
808 /* Inner loop uses 291 flops */
811 /* End of innermost loop */
813 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
814 f+i_coord_offset,fshift+i_shift_offset);
817 /* Update potential energies */
818 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
819 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
821 /* Increment number of inner iterations */
822 inneriter += j_index_end - j_index_start;
824 /* Outer loop uses 20 flops */
827 /* Increment number of outer iterations */
830 /* Update outer/inner flops */
832 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*291);
835 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_avx_128_fma_double
836 * Electrostatics interaction: Coulomb
837 * VdW interaction: LennardJones
838 * Geometry: Water3-Water3
839 * Calculate force/pot: Force
842 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_avx_128_fma_double
843 (t_nblist * gmx_restrict nlist,
844 rvec * gmx_restrict xx,
845 rvec * gmx_restrict ff,
846 t_forcerec * gmx_restrict fr,
847 t_mdatoms * gmx_restrict mdatoms,
848 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
849 t_nrnb * gmx_restrict nrnb)
851 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
852 * just 0 for non-waters.
853 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
854 * jnr indices corresponding to data put in the four positions in the SIMD register.
856 int i_shift_offset,i_coord_offset,outeriter,inneriter;
857 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
859 int j_coord_offsetA,j_coord_offsetB;
860 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
862 real *shiftvec,*fshift,*x,*f;
863 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
865 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
867 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
869 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
870 int vdwjidx0A,vdwjidx0B;
871 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
872 int vdwjidx1A,vdwjidx1B;
873 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
874 int vdwjidx2A,vdwjidx2B;
875 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
876 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
877 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
878 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
879 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
880 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
881 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
882 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
883 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
884 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
885 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
888 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
891 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
892 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
893 __m128d dummy_mask,cutoff_mask;
894 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
895 __m128d one = _mm_set1_pd(1.0);
896 __m128d two = _mm_set1_pd(2.0);
902 jindex = nlist->jindex;
904 shiftidx = nlist->shift;
906 shiftvec = fr->shift_vec[0];
907 fshift = fr->fshift[0];
908 facel = _mm_set1_pd(fr->epsfac);
909 charge = mdatoms->chargeA;
910 nvdwtype = fr->ntype;
912 vdwtype = mdatoms->typeA;
914 /* Setup water-specific parameters */
915 inr = nlist->iinr[0];
916 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
917 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
918 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
919 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
921 jq0 = _mm_set1_pd(charge[inr+0]);
922 jq1 = _mm_set1_pd(charge[inr+1]);
923 jq2 = _mm_set1_pd(charge[inr+2]);
924 vdwjidx0A = 2*vdwtype[inr+0];
925 qq00 = _mm_mul_pd(iq0,jq0);
926 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
927 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
928 qq01 = _mm_mul_pd(iq0,jq1);
929 qq02 = _mm_mul_pd(iq0,jq2);
930 qq10 = _mm_mul_pd(iq1,jq0);
931 qq11 = _mm_mul_pd(iq1,jq1);
932 qq12 = _mm_mul_pd(iq1,jq2);
933 qq20 = _mm_mul_pd(iq2,jq0);
934 qq21 = _mm_mul_pd(iq2,jq1);
935 qq22 = _mm_mul_pd(iq2,jq2);
937 /* Avoid stupid compiler warnings */
945 /* Start outer loop over neighborlists */
946 for(iidx=0; iidx<nri; iidx++)
948 /* Load shift vector for this list */
949 i_shift_offset = DIM*shiftidx[iidx];
951 /* Load limits for loop over neighbors */
952 j_index_start = jindex[iidx];
953 j_index_end = jindex[iidx+1];
955 /* Get outer coordinate index */
957 i_coord_offset = DIM*inr;
959 /* Load i particle coords and add shift vector */
960 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
961 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
963 fix0 = _mm_setzero_pd();
964 fiy0 = _mm_setzero_pd();
965 fiz0 = _mm_setzero_pd();
966 fix1 = _mm_setzero_pd();
967 fiy1 = _mm_setzero_pd();
968 fiz1 = _mm_setzero_pd();
969 fix2 = _mm_setzero_pd();
970 fiy2 = _mm_setzero_pd();
971 fiz2 = _mm_setzero_pd();
973 /* Start inner kernel loop */
974 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
977 /* Get j neighbor index, and coordinate index */
980 j_coord_offsetA = DIM*jnrA;
981 j_coord_offsetB = DIM*jnrB;
983 /* load j atom coordinates */
984 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
985 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
987 /* Calculate displacement vector */
988 dx00 = _mm_sub_pd(ix0,jx0);
989 dy00 = _mm_sub_pd(iy0,jy0);
990 dz00 = _mm_sub_pd(iz0,jz0);
991 dx01 = _mm_sub_pd(ix0,jx1);
992 dy01 = _mm_sub_pd(iy0,jy1);
993 dz01 = _mm_sub_pd(iz0,jz1);
994 dx02 = _mm_sub_pd(ix0,jx2);
995 dy02 = _mm_sub_pd(iy0,jy2);
996 dz02 = _mm_sub_pd(iz0,jz2);
997 dx10 = _mm_sub_pd(ix1,jx0);
998 dy10 = _mm_sub_pd(iy1,jy0);
999 dz10 = _mm_sub_pd(iz1,jz0);
1000 dx11 = _mm_sub_pd(ix1,jx1);
1001 dy11 = _mm_sub_pd(iy1,jy1);
1002 dz11 = _mm_sub_pd(iz1,jz1);
1003 dx12 = _mm_sub_pd(ix1,jx2);
1004 dy12 = _mm_sub_pd(iy1,jy2);
1005 dz12 = _mm_sub_pd(iz1,jz2);
1006 dx20 = _mm_sub_pd(ix2,jx0);
1007 dy20 = _mm_sub_pd(iy2,jy0);
1008 dz20 = _mm_sub_pd(iz2,jz0);
1009 dx21 = _mm_sub_pd(ix2,jx1);
1010 dy21 = _mm_sub_pd(iy2,jy1);
1011 dz21 = _mm_sub_pd(iz2,jz1);
1012 dx22 = _mm_sub_pd(ix2,jx2);
1013 dy22 = _mm_sub_pd(iy2,jy2);
1014 dz22 = _mm_sub_pd(iz2,jz2);
1016 /* Calculate squared distance and things based on it */
1017 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1018 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1019 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1020 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1021 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1022 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1023 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1024 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1025 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1027 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1028 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1029 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1030 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1031 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1032 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1033 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1034 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1035 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1037 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1038 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1039 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1040 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1041 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1042 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1043 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1044 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1045 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1047 fjx0 = _mm_setzero_pd();
1048 fjy0 = _mm_setzero_pd();
1049 fjz0 = _mm_setzero_pd();
1050 fjx1 = _mm_setzero_pd();
1051 fjy1 = _mm_setzero_pd();
1052 fjz1 = _mm_setzero_pd();
1053 fjx2 = _mm_setzero_pd();
1054 fjy2 = _mm_setzero_pd();
1055 fjz2 = _mm_setzero_pd();
1057 /**************************
1058 * CALCULATE INTERACTIONS *
1059 **************************/
1061 /* COULOMB ELECTROSTATICS */
1062 velec = _mm_mul_pd(qq00,rinv00);
1063 felec = _mm_mul_pd(velec,rinvsq00);
1065 /* LENNARD-JONES DISPERSION/REPULSION */
1067 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1068 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1070 fscal = _mm_add_pd(felec,fvdw);
1072 /* Update vectorial force */
1073 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1074 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1075 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1077 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1078 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1079 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1081 /**************************
1082 * CALCULATE INTERACTIONS *
1083 **************************/
1085 /* COULOMB ELECTROSTATICS */
1086 velec = _mm_mul_pd(qq01,rinv01);
1087 felec = _mm_mul_pd(velec,rinvsq01);
1091 /* Update vectorial force */
1092 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1093 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1094 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1096 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1097 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1098 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1100 /**************************
1101 * CALCULATE INTERACTIONS *
1102 **************************/
1104 /* COULOMB ELECTROSTATICS */
1105 velec = _mm_mul_pd(qq02,rinv02);
1106 felec = _mm_mul_pd(velec,rinvsq02);
1110 /* Update vectorial force */
1111 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1112 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1113 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1115 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1116 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1117 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1119 /**************************
1120 * CALCULATE INTERACTIONS *
1121 **************************/
1123 /* COULOMB ELECTROSTATICS */
1124 velec = _mm_mul_pd(qq10,rinv10);
1125 felec = _mm_mul_pd(velec,rinvsq10);
1129 /* Update vectorial force */
1130 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1131 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1132 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1134 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1135 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1136 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1138 /**************************
1139 * CALCULATE INTERACTIONS *
1140 **************************/
1142 /* COULOMB ELECTROSTATICS */
1143 velec = _mm_mul_pd(qq11,rinv11);
1144 felec = _mm_mul_pd(velec,rinvsq11);
1148 /* Update vectorial force */
1149 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1150 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1151 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1153 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1154 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1155 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1157 /**************************
1158 * CALCULATE INTERACTIONS *
1159 **************************/
1161 /* COULOMB ELECTROSTATICS */
1162 velec = _mm_mul_pd(qq12,rinv12);
1163 felec = _mm_mul_pd(velec,rinvsq12);
1167 /* Update vectorial force */
1168 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1169 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1170 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1172 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1173 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1174 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1176 /**************************
1177 * CALCULATE INTERACTIONS *
1178 **************************/
1180 /* COULOMB ELECTROSTATICS */
1181 velec = _mm_mul_pd(qq20,rinv20);
1182 felec = _mm_mul_pd(velec,rinvsq20);
1186 /* Update vectorial force */
1187 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1188 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1189 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1191 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1192 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1193 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1195 /**************************
1196 * CALCULATE INTERACTIONS *
1197 **************************/
1199 /* COULOMB ELECTROSTATICS */
1200 velec = _mm_mul_pd(qq21,rinv21);
1201 felec = _mm_mul_pd(velec,rinvsq21);
1205 /* Update vectorial force */
1206 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1207 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1208 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1210 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1211 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1212 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1214 /**************************
1215 * CALCULATE INTERACTIONS *
1216 **************************/
1218 /* COULOMB ELECTROSTATICS */
1219 velec = _mm_mul_pd(qq22,rinv22);
1220 felec = _mm_mul_pd(velec,rinvsq22);
1224 /* Update vectorial force */
1225 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1226 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1227 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1229 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1230 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1231 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1233 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1235 /* Inner loop uses 277 flops */
1238 if(jidx<j_index_end)
1242 j_coord_offsetA = DIM*jnrA;
1244 /* load j atom coordinates */
1245 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1246 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1248 /* Calculate displacement vector */
1249 dx00 = _mm_sub_pd(ix0,jx0);
1250 dy00 = _mm_sub_pd(iy0,jy0);
1251 dz00 = _mm_sub_pd(iz0,jz0);
1252 dx01 = _mm_sub_pd(ix0,jx1);
1253 dy01 = _mm_sub_pd(iy0,jy1);
1254 dz01 = _mm_sub_pd(iz0,jz1);
1255 dx02 = _mm_sub_pd(ix0,jx2);
1256 dy02 = _mm_sub_pd(iy0,jy2);
1257 dz02 = _mm_sub_pd(iz0,jz2);
1258 dx10 = _mm_sub_pd(ix1,jx0);
1259 dy10 = _mm_sub_pd(iy1,jy0);
1260 dz10 = _mm_sub_pd(iz1,jz0);
1261 dx11 = _mm_sub_pd(ix1,jx1);
1262 dy11 = _mm_sub_pd(iy1,jy1);
1263 dz11 = _mm_sub_pd(iz1,jz1);
1264 dx12 = _mm_sub_pd(ix1,jx2);
1265 dy12 = _mm_sub_pd(iy1,jy2);
1266 dz12 = _mm_sub_pd(iz1,jz2);
1267 dx20 = _mm_sub_pd(ix2,jx0);
1268 dy20 = _mm_sub_pd(iy2,jy0);
1269 dz20 = _mm_sub_pd(iz2,jz0);
1270 dx21 = _mm_sub_pd(ix2,jx1);
1271 dy21 = _mm_sub_pd(iy2,jy1);
1272 dz21 = _mm_sub_pd(iz2,jz1);
1273 dx22 = _mm_sub_pd(ix2,jx2);
1274 dy22 = _mm_sub_pd(iy2,jy2);
1275 dz22 = _mm_sub_pd(iz2,jz2);
1277 /* Calculate squared distance and things based on it */
1278 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1279 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1280 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1281 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1282 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1283 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1284 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1285 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1286 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1288 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1289 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1290 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1291 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1292 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1293 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1294 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1295 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1296 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1298 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1299 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1300 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1301 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1302 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1303 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1304 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1305 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1306 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1308 fjx0 = _mm_setzero_pd();
1309 fjy0 = _mm_setzero_pd();
1310 fjz0 = _mm_setzero_pd();
1311 fjx1 = _mm_setzero_pd();
1312 fjy1 = _mm_setzero_pd();
1313 fjz1 = _mm_setzero_pd();
1314 fjx2 = _mm_setzero_pd();
1315 fjy2 = _mm_setzero_pd();
1316 fjz2 = _mm_setzero_pd();
1318 /**************************
1319 * CALCULATE INTERACTIONS *
1320 **************************/
1322 /* COULOMB ELECTROSTATICS */
1323 velec = _mm_mul_pd(qq00,rinv00);
1324 felec = _mm_mul_pd(velec,rinvsq00);
1326 /* LENNARD-JONES DISPERSION/REPULSION */
1328 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1329 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1331 fscal = _mm_add_pd(felec,fvdw);
1333 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1335 /* Update vectorial force */
1336 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1337 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1338 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1340 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1341 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1342 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1344 /**************************
1345 * CALCULATE INTERACTIONS *
1346 **************************/
1348 /* COULOMB ELECTROSTATICS */
1349 velec = _mm_mul_pd(qq01,rinv01);
1350 felec = _mm_mul_pd(velec,rinvsq01);
1354 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1356 /* Update vectorial force */
1357 fix0 = _mm_macc_pd(dx01,fscal,fix0);
1358 fiy0 = _mm_macc_pd(dy01,fscal,fiy0);
1359 fiz0 = _mm_macc_pd(dz01,fscal,fiz0);
1361 fjx1 = _mm_macc_pd(dx01,fscal,fjx1);
1362 fjy1 = _mm_macc_pd(dy01,fscal,fjy1);
1363 fjz1 = _mm_macc_pd(dz01,fscal,fjz1);
1365 /**************************
1366 * CALCULATE INTERACTIONS *
1367 **************************/
1369 /* COULOMB ELECTROSTATICS */
1370 velec = _mm_mul_pd(qq02,rinv02);
1371 felec = _mm_mul_pd(velec,rinvsq02);
1375 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1377 /* Update vectorial force */
1378 fix0 = _mm_macc_pd(dx02,fscal,fix0);
1379 fiy0 = _mm_macc_pd(dy02,fscal,fiy0);
1380 fiz0 = _mm_macc_pd(dz02,fscal,fiz0);
1382 fjx2 = _mm_macc_pd(dx02,fscal,fjx2);
1383 fjy2 = _mm_macc_pd(dy02,fscal,fjy2);
1384 fjz2 = _mm_macc_pd(dz02,fscal,fjz2);
1386 /**************************
1387 * CALCULATE INTERACTIONS *
1388 **************************/
1390 /* COULOMB ELECTROSTATICS */
1391 velec = _mm_mul_pd(qq10,rinv10);
1392 felec = _mm_mul_pd(velec,rinvsq10);
1396 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1398 /* Update vectorial force */
1399 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1400 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1401 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1403 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1404 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1405 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1407 /**************************
1408 * CALCULATE INTERACTIONS *
1409 **************************/
1411 /* COULOMB ELECTROSTATICS */
1412 velec = _mm_mul_pd(qq11,rinv11);
1413 felec = _mm_mul_pd(velec,rinvsq11);
1417 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1419 /* Update vectorial force */
1420 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1421 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1422 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1424 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1425 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1426 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1428 /**************************
1429 * CALCULATE INTERACTIONS *
1430 **************************/
1432 /* COULOMB ELECTROSTATICS */
1433 velec = _mm_mul_pd(qq12,rinv12);
1434 felec = _mm_mul_pd(velec,rinvsq12);
1438 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1440 /* Update vectorial force */
1441 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1442 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1443 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1445 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1446 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1447 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1449 /**************************
1450 * CALCULATE INTERACTIONS *
1451 **************************/
1453 /* COULOMB ELECTROSTATICS */
1454 velec = _mm_mul_pd(qq20,rinv20);
1455 felec = _mm_mul_pd(velec,rinvsq20);
1459 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1461 /* Update vectorial force */
1462 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1463 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1464 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1466 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1467 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1468 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1470 /**************************
1471 * CALCULATE INTERACTIONS *
1472 **************************/
1474 /* COULOMB ELECTROSTATICS */
1475 velec = _mm_mul_pd(qq21,rinv21);
1476 felec = _mm_mul_pd(velec,rinvsq21);
1480 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1482 /* Update vectorial force */
1483 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1484 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1485 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1487 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1488 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1489 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1491 /**************************
1492 * CALCULATE INTERACTIONS *
1493 **************************/
1495 /* COULOMB ELECTROSTATICS */
1496 velec = _mm_mul_pd(qq22,rinv22);
1497 felec = _mm_mul_pd(velec,rinvsq22);
1501 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1503 /* Update vectorial force */
1504 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1505 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1506 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1508 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1509 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1510 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1512 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1514 /* Inner loop uses 277 flops */
1517 /* End of innermost loop */
1519 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1520 f+i_coord_offset,fshift+i_shift_offset);
1522 /* Increment number of inner iterations */
1523 inneriter += j_index_end - j_index_start;
1525 /* Outer loop uses 18 flops */
1528 /* Increment number of outer iterations */
1531 /* Update outer/inner flops */
1533 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277);