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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_avx_128_fma_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: None
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwNone_GeomW4W4_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int 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 int vdwjidx3A,vdwjidx3B;
93 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
94 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
95 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
96 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
97 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
98 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
99 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
100 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
101 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
102 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
103 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
105 __m128d dummy_mask,cutoff_mask;
106 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
107 __m128d one = _mm_set1_pd(1.0);
108 __m128d two = _mm_set1_pd(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_pd(fr->epsfac);
121 charge = mdatoms->chargeA;
123 /* Setup water-specific parameters */
124 inr = nlist->iinr[0];
125 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
126 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
127 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
129 jq1 = _mm_set1_pd(charge[inr+1]);
130 jq2 = _mm_set1_pd(charge[inr+2]);
131 jq3 = _mm_set1_pd(charge[inr+3]);
132 qq11 = _mm_mul_pd(iq1,jq1);
133 qq12 = _mm_mul_pd(iq1,jq2);
134 qq13 = _mm_mul_pd(iq1,jq3);
135 qq21 = _mm_mul_pd(iq2,jq1);
136 qq22 = _mm_mul_pd(iq2,jq2);
137 qq23 = _mm_mul_pd(iq2,jq3);
138 qq31 = _mm_mul_pd(iq3,jq1);
139 qq32 = _mm_mul_pd(iq3,jq2);
140 qq33 = _mm_mul_pd(iq3,jq3);
142 /* Avoid stupid compiler warnings */
150 /* Start outer loop over neighborlists */
151 for(iidx=0; iidx<nri; iidx++)
153 /* Load shift vector for this list */
154 i_shift_offset = DIM*shiftidx[iidx];
156 /* Load limits for loop over neighbors */
157 j_index_start = jindex[iidx];
158 j_index_end = jindex[iidx+1];
160 /* Get outer coordinate index */
162 i_coord_offset = DIM*inr;
164 /* Load i particle coords and add shift vector */
165 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
166 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
168 fix1 = _mm_setzero_pd();
169 fiy1 = _mm_setzero_pd();
170 fiz1 = _mm_setzero_pd();
171 fix2 = _mm_setzero_pd();
172 fiy2 = _mm_setzero_pd();
173 fiz2 = _mm_setzero_pd();
174 fix3 = _mm_setzero_pd();
175 fiy3 = _mm_setzero_pd();
176 fiz3 = _mm_setzero_pd();
178 /* Reset potential sums */
179 velecsum = _mm_setzero_pd();
181 /* Start inner kernel loop */
182 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
185 /* Get j neighbor index, and coordinate index */
188 j_coord_offsetA = DIM*jnrA;
189 j_coord_offsetB = DIM*jnrB;
191 /* load j atom coordinates */
192 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
193 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
195 /* Calculate displacement vector */
196 dx11 = _mm_sub_pd(ix1,jx1);
197 dy11 = _mm_sub_pd(iy1,jy1);
198 dz11 = _mm_sub_pd(iz1,jz1);
199 dx12 = _mm_sub_pd(ix1,jx2);
200 dy12 = _mm_sub_pd(iy1,jy2);
201 dz12 = _mm_sub_pd(iz1,jz2);
202 dx13 = _mm_sub_pd(ix1,jx3);
203 dy13 = _mm_sub_pd(iy1,jy3);
204 dz13 = _mm_sub_pd(iz1,jz3);
205 dx21 = _mm_sub_pd(ix2,jx1);
206 dy21 = _mm_sub_pd(iy2,jy1);
207 dz21 = _mm_sub_pd(iz2,jz1);
208 dx22 = _mm_sub_pd(ix2,jx2);
209 dy22 = _mm_sub_pd(iy2,jy2);
210 dz22 = _mm_sub_pd(iz2,jz2);
211 dx23 = _mm_sub_pd(ix2,jx3);
212 dy23 = _mm_sub_pd(iy2,jy3);
213 dz23 = _mm_sub_pd(iz2,jz3);
214 dx31 = _mm_sub_pd(ix3,jx1);
215 dy31 = _mm_sub_pd(iy3,jy1);
216 dz31 = _mm_sub_pd(iz3,jz1);
217 dx32 = _mm_sub_pd(ix3,jx2);
218 dy32 = _mm_sub_pd(iy3,jy2);
219 dz32 = _mm_sub_pd(iz3,jz2);
220 dx33 = _mm_sub_pd(ix3,jx3);
221 dy33 = _mm_sub_pd(iy3,jy3);
222 dz33 = _mm_sub_pd(iz3,jz3);
224 /* Calculate squared distance and things based on it */
225 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
226 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
227 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
228 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
229 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
230 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
231 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
232 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
233 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
235 rinv11 = gmx_mm_invsqrt_pd(rsq11);
236 rinv12 = gmx_mm_invsqrt_pd(rsq12);
237 rinv13 = gmx_mm_invsqrt_pd(rsq13);
238 rinv21 = gmx_mm_invsqrt_pd(rsq21);
239 rinv22 = gmx_mm_invsqrt_pd(rsq22);
240 rinv23 = gmx_mm_invsqrt_pd(rsq23);
241 rinv31 = gmx_mm_invsqrt_pd(rsq31);
242 rinv32 = gmx_mm_invsqrt_pd(rsq32);
243 rinv33 = gmx_mm_invsqrt_pd(rsq33);
245 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
246 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
247 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
248 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
249 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
250 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
251 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
252 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
253 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
255 fjx1 = _mm_setzero_pd();
256 fjy1 = _mm_setzero_pd();
257 fjz1 = _mm_setzero_pd();
258 fjx2 = _mm_setzero_pd();
259 fjy2 = _mm_setzero_pd();
260 fjz2 = _mm_setzero_pd();
261 fjx3 = _mm_setzero_pd();
262 fjy3 = _mm_setzero_pd();
263 fjz3 = _mm_setzero_pd();
265 /**************************
266 * CALCULATE INTERACTIONS *
267 **************************/
269 /* COULOMB ELECTROSTATICS */
270 velec = _mm_mul_pd(qq11,rinv11);
271 felec = _mm_mul_pd(velec,rinvsq11);
273 /* Update potential sum for this i atom from the interaction with this j atom. */
274 velecsum = _mm_add_pd(velecsum,velec);
278 /* Update vectorial force */
279 fix1 = _mm_macc_pd(dx11,fscal,fix1);
280 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
281 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
283 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
284 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
285 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
287 /**************************
288 * CALCULATE INTERACTIONS *
289 **************************/
291 /* COULOMB ELECTROSTATICS */
292 velec = _mm_mul_pd(qq12,rinv12);
293 felec = _mm_mul_pd(velec,rinvsq12);
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 velecsum = _mm_add_pd(velecsum,velec);
300 /* Update vectorial force */
301 fix1 = _mm_macc_pd(dx12,fscal,fix1);
302 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
303 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
305 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
306 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
307 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 /* COULOMB ELECTROSTATICS */
314 velec = _mm_mul_pd(qq13,rinv13);
315 felec = _mm_mul_pd(velec,rinvsq13);
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 velecsum = _mm_add_pd(velecsum,velec);
322 /* Update vectorial force */
323 fix1 = _mm_macc_pd(dx13,fscal,fix1);
324 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
325 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
327 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
328 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
329 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 /* COULOMB ELECTROSTATICS */
336 velec = _mm_mul_pd(qq21,rinv21);
337 felec = _mm_mul_pd(velec,rinvsq21);
339 /* Update potential sum for this i atom from the interaction with this j atom. */
340 velecsum = _mm_add_pd(velecsum,velec);
344 /* Update vectorial force */
345 fix2 = _mm_macc_pd(dx21,fscal,fix2);
346 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
347 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
349 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
350 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
351 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
357 /* COULOMB ELECTROSTATICS */
358 velec = _mm_mul_pd(qq22,rinv22);
359 felec = _mm_mul_pd(velec,rinvsq22);
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velecsum = _mm_add_pd(velecsum,velec);
366 /* Update vectorial force */
367 fix2 = _mm_macc_pd(dx22,fscal,fix2);
368 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
369 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
371 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
372 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
373 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 /* COULOMB ELECTROSTATICS */
380 velec = _mm_mul_pd(qq23,rinv23);
381 felec = _mm_mul_pd(velec,rinvsq23);
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velecsum = _mm_add_pd(velecsum,velec);
388 /* Update vectorial force */
389 fix2 = _mm_macc_pd(dx23,fscal,fix2);
390 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
391 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
393 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
394 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
395 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
401 /* COULOMB ELECTROSTATICS */
402 velec = _mm_mul_pd(qq31,rinv31);
403 felec = _mm_mul_pd(velec,rinvsq31);
405 /* Update potential sum for this i atom from the interaction with this j atom. */
406 velecsum = _mm_add_pd(velecsum,velec);
410 /* Update vectorial force */
411 fix3 = _mm_macc_pd(dx31,fscal,fix3);
412 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
413 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
415 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
416 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
417 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 /* COULOMB ELECTROSTATICS */
424 velec = _mm_mul_pd(qq32,rinv32);
425 felec = _mm_mul_pd(velec,rinvsq32);
427 /* Update potential sum for this i atom from the interaction with this j atom. */
428 velecsum = _mm_add_pd(velecsum,velec);
432 /* Update vectorial force */
433 fix3 = _mm_macc_pd(dx32,fscal,fix3);
434 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
435 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
437 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
438 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
439 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
441 /**************************
442 * CALCULATE INTERACTIONS *
443 **************************/
445 /* COULOMB ELECTROSTATICS */
446 velec = _mm_mul_pd(qq33,rinv33);
447 felec = _mm_mul_pd(velec,rinvsq33);
449 /* Update potential sum for this i atom from the interaction with this j atom. */
450 velecsum = _mm_add_pd(velecsum,velec);
454 /* Update vectorial force */
455 fix3 = _mm_macc_pd(dx33,fscal,fix3);
456 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
457 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
459 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
460 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
461 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
463 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
465 /* Inner loop uses 279 flops */
472 j_coord_offsetA = DIM*jnrA;
474 /* load j atom coordinates */
475 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
476 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
478 /* Calculate displacement vector */
479 dx11 = _mm_sub_pd(ix1,jx1);
480 dy11 = _mm_sub_pd(iy1,jy1);
481 dz11 = _mm_sub_pd(iz1,jz1);
482 dx12 = _mm_sub_pd(ix1,jx2);
483 dy12 = _mm_sub_pd(iy1,jy2);
484 dz12 = _mm_sub_pd(iz1,jz2);
485 dx13 = _mm_sub_pd(ix1,jx3);
486 dy13 = _mm_sub_pd(iy1,jy3);
487 dz13 = _mm_sub_pd(iz1,jz3);
488 dx21 = _mm_sub_pd(ix2,jx1);
489 dy21 = _mm_sub_pd(iy2,jy1);
490 dz21 = _mm_sub_pd(iz2,jz1);
491 dx22 = _mm_sub_pd(ix2,jx2);
492 dy22 = _mm_sub_pd(iy2,jy2);
493 dz22 = _mm_sub_pd(iz2,jz2);
494 dx23 = _mm_sub_pd(ix2,jx3);
495 dy23 = _mm_sub_pd(iy2,jy3);
496 dz23 = _mm_sub_pd(iz2,jz3);
497 dx31 = _mm_sub_pd(ix3,jx1);
498 dy31 = _mm_sub_pd(iy3,jy1);
499 dz31 = _mm_sub_pd(iz3,jz1);
500 dx32 = _mm_sub_pd(ix3,jx2);
501 dy32 = _mm_sub_pd(iy3,jy2);
502 dz32 = _mm_sub_pd(iz3,jz2);
503 dx33 = _mm_sub_pd(ix3,jx3);
504 dy33 = _mm_sub_pd(iy3,jy3);
505 dz33 = _mm_sub_pd(iz3,jz3);
507 /* Calculate squared distance and things based on it */
508 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
509 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
510 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
511 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
512 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
513 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
514 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
515 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
516 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
518 rinv11 = gmx_mm_invsqrt_pd(rsq11);
519 rinv12 = gmx_mm_invsqrt_pd(rsq12);
520 rinv13 = gmx_mm_invsqrt_pd(rsq13);
521 rinv21 = gmx_mm_invsqrt_pd(rsq21);
522 rinv22 = gmx_mm_invsqrt_pd(rsq22);
523 rinv23 = gmx_mm_invsqrt_pd(rsq23);
524 rinv31 = gmx_mm_invsqrt_pd(rsq31);
525 rinv32 = gmx_mm_invsqrt_pd(rsq32);
526 rinv33 = gmx_mm_invsqrt_pd(rsq33);
528 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
529 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
530 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
531 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
532 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
533 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
534 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
535 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
536 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
538 fjx1 = _mm_setzero_pd();
539 fjy1 = _mm_setzero_pd();
540 fjz1 = _mm_setzero_pd();
541 fjx2 = _mm_setzero_pd();
542 fjy2 = _mm_setzero_pd();
543 fjz2 = _mm_setzero_pd();
544 fjx3 = _mm_setzero_pd();
545 fjy3 = _mm_setzero_pd();
546 fjz3 = _mm_setzero_pd();
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 /* COULOMB ELECTROSTATICS */
553 velec = _mm_mul_pd(qq11,rinv11);
554 felec = _mm_mul_pd(velec,rinvsq11);
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
558 velecsum = _mm_add_pd(velecsum,velec);
562 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
564 /* Update vectorial force */
565 fix1 = _mm_macc_pd(dx11,fscal,fix1);
566 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
567 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
569 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
570 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
571 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 /* COULOMB ELECTROSTATICS */
578 velec = _mm_mul_pd(qq12,rinv12);
579 felec = _mm_mul_pd(velec,rinvsq12);
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
583 velecsum = _mm_add_pd(velecsum,velec);
587 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
589 /* Update vectorial force */
590 fix1 = _mm_macc_pd(dx12,fscal,fix1);
591 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
592 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
594 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
595 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
596 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
598 /**************************
599 * CALCULATE INTERACTIONS *
600 **************************/
602 /* COULOMB ELECTROSTATICS */
603 velec = _mm_mul_pd(qq13,rinv13);
604 felec = _mm_mul_pd(velec,rinvsq13);
606 /* Update potential sum for this i atom from the interaction with this j atom. */
607 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
608 velecsum = _mm_add_pd(velecsum,velec);
612 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
614 /* Update vectorial force */
615 fix1 = _mm_macc_pd(dx13,fscal,fix1);
616 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
617 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
619 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
620 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
621 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
623 /**************************
624 * CALCULATE INTERACTIONS *
625 **************************/
627 /* COULOMB ELECTROSTATICS */
628 velec = _mm_mul_pd(qq21,rinv21);
629 felec = _mm_mul_pd(velec,rinvsq21);
631 /* Update potential sum for this i atom from the interaction with this j atom. */
632 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
633 velecsum = _mm_add_pd(velecsum,velec);
637 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
639 /* Update vectorial force */
640 fix2 = _mm_macc_pd(dx21,fscal,fix2);
641 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
642 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
644 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
645 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
646 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
648 /**************************
649 * CALCULATE INTERACTIONS *
650 **************************/
652 /* COULOMB ELECTROSTATICS */
653 velec = _mm_mul_pd(qq22,rinv22);
654 felec = _mm_mul_pd(velec,rinvsq22);
656 /* Update potential sum for this i atom from the interaction with this j atom. */
657 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
658 velecsum = _mm_add_pd(velecsum,velec);
662 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
664 /* Update vectorial force */
665 fix2 = _mm_macc_pd(dx22,fscal,fix2);
666 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
667 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
669 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
670 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
671 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
673 /**************************
674 * CALCULATE INTERACTIONS *
675 **************************/
677 /* COULOMB ELECTROSTATICS */
678 velec = _mm_mul_pd(qq23,rinv23);
679 felec = _mm_mul_pd(velec,rinvsq23);
681 /* Update potential sum for this i atom from the interaction with this j atom. */
682 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
683 velecsum = _mm_add_pd(velecsum,velec);
687 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
689 /* Update vectorial force */
690 fix2 = _mm_macc_pd(dx23,fscal,fix2);
691 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
692 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
694 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
695 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
696 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
698 /**************************
699 * CALCULATE INTERACTIONS *
700 **************************/
702 /* COULOMB ELECTROSTATICS */
703 velec = _mm_mul_pd(qq31,rinv31);
704 felec = _mm_mul_pd(velec,rinvsq31);
706 /* Update potential sum for this i atom from the interaction with this j atom. */
707 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
708 velecsum = _mm_add_pd(velecsum,velec);
712 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
714 /* Update vectorial force */
715 fix3 = _mm_macc_pd(dx31,fscal,fix3);
716 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
717 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
719 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
720 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
721 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
723 /**************************
724 * CALCULATE INTERACTIONS *
725 **************************/
727 /* COULOMB ELECTROSTATICS */
728 velec = _mm_mul_pd(qq32,rinv32);
729 felec = _mm_mul_pd(velec,rinvsq32);
731 /* Update potential sum for this i atom from the interaction with this j atom. */
732 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
733 velecsum = _mm_add_pd(velecsum,velec);
737 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
739 /* Update vectorial force */
740 fix3 = _mm_macc_pd(dx32,fscal,fix3);
741 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
742 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
744 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
745 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
746 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
748 /**************************
749 * CALCULATE INTERACTIONS *
750 **************************/
752 /* COULOMB ELECTROSTATICS */
753 velec = _mm_mul_pd(qq33,rinv33);
754 felec = _mm_mul_pd(velec,rinvsq33);
756 /* Update potential sum for this i atom from the interaction with this j atom. */
757 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
758 velecsum = _mm_add_pd(velecsum,velec);
762 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
764 /* Update vectorial force */
765 fix3 = _mm_macc_pd(dx33,fscal,fix3);
766 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
767 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
769 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
770 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
771 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
773 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
775 /* Inner loop uses 279 flops */
778 /* End of innermost loop */
780 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
781 f+i_coord_offset+DIM,fshift+i_shift_offset);
784 /* Update potential energies */
785 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
787 /* Increment number of inner iterations */
788 inneriter += j_index_end - j_index_start;
790 /* Outer loop uses 19 flops */
793 /* Increment number of outer iterations */
796 /* Update outer/inner flops */
798 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*279);
801 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_avx_128_fma_double
802 * Electrostatics interaction: Coulomb
803 * VdW interaction: None
804 * Geometry: Water4-Water4
805 * Calculate force/pot: Force
808 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_avx_128_fma_double
809 (t_nblist * gmx_restrict nlist,
810 rvec * gmx_restrict xx,
811 rvec * gmx_restrict ff,
812 t_forcerec * gmx_restrict fr,
813 t_mdatoms * gmx_restrict mdatoms,
814 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
815 t_nrnb * gmx_restrict nrnb)
817 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
818 * just 0 for non-waters.
819 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
820 * jnr indices corresponding to data put in the four positions in the SIMD register.
822 int i_shift_offset,i_coord_offset,outeriter,inneriter;
823 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
825 int j_coord_offsetA,j_coord_offsetB;
826 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
828 real *shiftvec,*fshift,*x,*f;
829 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
831 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
833 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
835 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
836 int vdwjidx1A,vdwjidx1B;
837 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
838 int vdwjidx2A,vdwjidx2B;
839 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
840 int vdwjidx3A,vdwjidx3B;
841 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
842 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
843 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
844 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
845 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
846 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
847 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
848 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
849 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
850 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
851 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
853 __m128d dummy_mask,cutoff_mask;
854 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
855 __m128d one = _mm_set1_pd(1.0);
856 __m128d two = _mm_set1_pd(2.0);
862 jindex = nlist->jindex;
864 shiftidx = nlist->shift;
866 shiftvec = fr->shift_vec[0];
867 fshift = fr->fshift[0];
868 facel = _mm_set1_pd(fr->epsfac);
869 charge = mdatoms->chargeA;
871 /* Setup water-specific parameters */
872 inr = nlist->iinr[0];
873 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
874 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
875 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
877 jq1 = _mm_set1_pd(charge[inr+1]);
878 jq2 = _mm_set1_pd(charge[inr+2]);
879 jq3 = _mm_set1_pd(charge[inr+3]);
880 qq11 = _mm_mul_pd(iq1,jq1);
881 qq12 = _mm_mul_pd(iq1,jq2);
882 qq13 = _mm_mul_pd(iq1,jq3);
883 qq21 = _mm_mul_pd(iq2,jq1);
884 qq22 = _mm_mul_pd(iq2,jq2);
885 qq23 = _mm_mul_pd(iq2,jq3);
886 qq31 = _mm_mul_pd(iq3,jq1);
887 qq32 = _mm_mul_pd(iq3,jq2);
888 qq33 = _mm_mul_pd(iq3,jq3);
890 /* Avoid stupid compiler warnings */
898 /* Start outer loop over neighborlists */
899 for(iidx=0; iidx<nri; iidx++)
901 /* Load shift vector for this list */
902 i_shift_offset = DIM*shiftidx[iidx];
904 /* Load limits for loop over neighbors */
905 j_index_start = jindex[iidx];
906 j_index_end = jindex[iidx+1];
908 /* Get outer coordinate index */
910 i_coord_offset = DIM*inr;
912 /* Load i particle coords and add shift vector */
913 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
914 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
916 fix1 = _mm_setzero_pd();
917 fiy1 = _mm_setzero_pd();
918 fiz1 = _mm_setzero_pd();
919 fix2 = _mm_setzero_pd();
920 fiy2 = _mm_setzero_pd();
921 fiz2 = _mm_setzero_pd();
922 fix3 = _mm_setzero_pd();
923 fiy3 = _mm_setzero_pd();
924 fiz3 = _mm_setzero_pd();
926 /* Start inner kernel loop */
927 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
930 /* Get j neighbor index, and coordinate index */
933 j_coord_offsetA = DIM*jnrA;
934 j_coord_offsetB = DIM*jnrB;
936 /* load j atom coordinates */
937 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
938 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
940 /* Calculate displacement vector */
941 dx11 = _mm_sub_pd(ix1,jx1);
942 dy11 = _mm_sub_pd(iy1,jy1);
943 dz11 = _mm_sub_pd(iz1,jz1);
944 dx12 = _mm_sub_pd(ix1,jx2);
945 dy12 = _mm_sub_pd(iy1,jy2);
946 dz12 = _mm_sub_pd(iz1,jz2);
947 dx13 = _mm_sub_pd(ix1,jx3);
948 dy13 = _mm_sub_pd(iy1,jy3);
949 dz13 = _mm_sub_pd(iz1,jz3);
950 dx21 = _mm_sub_pd(ix2,jx1);
951 dy21 = _mm_sub_pd(iy2,jy1);
952 dz21 = _mm_sub_pd(iz2,jz1);
953 dx22 = _mm_sub_pd(ix2,jx2);
954 dy22 = _mm_sub_pd(iy2,jy2);
955 dz22 = _mm_sub_pd(iz2,jz2);
956 dx23 = _mm_sub_pd(ix2,jx3);
957 dy23 = _mm_sub_pd(iy2,jy3);
958 dz23 = _mm_sub_pd(iz2,jz3);
959 dx31 = _mm_sub_pd(ix3,jx1);
960 dy31 = _mm_sub_pd(iy3,jy1);
961 dz31 = _mm_sub_pd(iz3,jz1);
962 dx32 = _mm_sub_pd(ix3,jx2);
963 dy32 = _mm_sub_pd(iy3,jy2);
964 dz32 = _mm_sub_pd(iz3,jz2);
965 dx33 = _mm_sub_pd(ix3,jx3);
966 dy33 = _mm_sub_pd(iy3,jy3);
967 dz33 = _mm_sub_pd(iz3,jz3);
969 /* Calculate squared distance and things based on it */
970 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
971 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
972 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
973 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
974 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
975 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
976 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
977 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
978 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
980 rinv11 = gmx_mm_invsqrt_pd(rsq11);
981 rinv12 = gmx_mm_invsqrt_pd(rsq12);
982 rinv13 = gmx_mm_invsqrt_pd(rsq13);
983 rinv21 = gmx_mm_invsqrt_pd(rsq21);
984 rinv22 = gmx_mm_invsqrt_pd(rsq22);
985 rinv23 = gmx_mm_invsqrt_pd(rsq23);
986 rinv31 = gmx_mm_invsqrt_pd(rsq31);
987 rinv32 = gmx_mm_invsqrt_pd(rsq32);
988 rinv33 = gmx_mm_invsqrt_pd(rsq33);
990 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
991 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
992 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
993 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
994 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
995 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
996 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
997 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
998 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1000 fjx1 = _mm_setzero_pd();
1001 fjy1 = _mm_setzero_pd();
1002 fjz1 = _mm_setzero_pd();
1003 fjx2 = _mm_setzero_pd();
1004 fjy2 = _mm_setzero_pd();
1005 fjz2 = _mm_setzero_pd();
1006 fjx3 = _mm_setzero_pd();
1007 fjy3 = _mm_setzero_pd();
1008 fjz3 = _mm_setzero_pd();
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1014 /* COULOMB ELECTROSTATICS */
1015 velec = _mm_mul_pd(qq11,rinv11);
1016 felec = _mm_mul_pd(velec,rinvsq11);
1020 /* Update vectorial force */
1021 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1022 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1023 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1025 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1026 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1027 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1029 /**************************
1030 * CALCULATE INTERACTIONS *
1031 **************************/
1033 /* COULOMB ELECTROSTATICS */
1034 velec = _mm_mul_pd(qq12,rinv12);
1035 felec = _mm_mul_pd(velec,rinvsq12);
1039 /* Update vectorial force */
1040 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1041 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1042 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1044 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1045 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1046 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1048 /**************************
1049 * CALCULATE INTERACTIONS *
1050 **************************/
1052 /* COULOMB ELECTROSTATICS */
1053 velec = _mm_mul_pd(qq13,rinv13);
1054 felec = _mm_mul_pd(velec,rinvsq13);
1058 /* Update vectorial force */
1059 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1060 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1061 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1063 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1064 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1065 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1067 /**************************
1068 * CALCULATE INTERACTIONS *
1069 **************************/
1071 /* COULOMB ELECTROSTATICS */
1072 velec = _mm_mul_pd(qq21,rinv21);
1073 felec = _mm_mul_pd(velec,rinvsq21);
1077 /* Update vectorial force */
1078 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1079 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1080 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1082 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1083 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1084 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1086 /**************************
1087 * CALCULATE INTERACTIONS *
1088 **************************/
1090 /* COULOMB ELECTROSTATICS */
1091 velec = _mm_mul_pd(qq22,rinv22);
1092 felec = _mm_mul_pd(velec,rinvsq22);
1096 /* Update vectorial force */
1097 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1098 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1099 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1101 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1102 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1103 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1105 /**************************
1106 * CALCULATE INTERACTIONS *
1107 **************************/
1109 /* COULOMB ELECTROSTATICS */
1110 velec = _mm_mul_pd(qq23,rinv23);
1111 felec = _mm_mul_pd(velec,rinvsq23);
1115 /* Update vectorial force */
1116 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1117 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1118 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1120 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1121 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1122 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1124 /**************************
1125 * CALCULATE INTERACTIONS *
1126 **************************/
1128 /* COULOMB ELECTROSTATICS */
1129 velec = _mm_mul_pd(qq31,rinv31);
1130 felec = _mm_mul_pd(velec,rinvsq31);
1134 /* Update vectorial force */
1135 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1136 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1137 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1139 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1140 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1141 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1143 /**************************
1144 * CALCULATE INTERACTIONS *
1145 **************************/
1147 /* COULOMB ELECTROSTATICS */
1148 velec = _mm_mul_pd(qq32,rinv32);
1149 felec = _mm_mul_pd(velec,rinvsq32);
1153 /* Update vectorial force */
1154 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1155 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1156 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1158 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1159 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1160 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1162 /**************************
1163 * CALCULATE INTERACTIONS *
1164 **************************/
1166 /* COULOMB ELECTROSTATICS */
1167 velec = _mm_mul_pd(qq33,rinv33);
1168 felec = _mm_mul_pd(velec,rinvsq33);
1172 /* Update vectorial force */
1173 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1174 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1175 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1177 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1178 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1179 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1181 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1183 /* Inner loop uses 270 flops */
1186 if(jidx<j_index_end)
1190 j_coord_offsetA = DIM*jnrA;
1192 /* load j atom coordinates */
1193 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1194 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1196 /* Calculate displacement vector */
1197 dx11 = _mm_sub_pd(ix1,jx1);
1198 dy11 = _mm_sub_pd(iy1,jy1);
1199 dz11 = _mm_sub_pd(iz1,jz1);
1200 dx12 = _mm_sub_pd(ix1,jx2);
1201 dy12 = _mm_sub_pd(iy1,jy2);
1202 dz12 = _mm_sub_pd(iz1,jz2);
1203 dx13 = _mm_sub_pd(ix1,jx3);
1204 dy13 = _mm_sub_pd(iy1,jy3);
1205 dz13 = _mm_sub_pd(iz1,jz3);
1206 dx21 = _mm_sub_pd(ix2,jx1);
1207 dy21 = _mm_sub_pd(iy2,jy1);
1208 dz21 = _mm_sub_pd(iz2,jz1);
1209 dx22 = _mm_sub_pd(ix2,jx2);
1210 dy22 = _mm_sub_pd(iy2,jy2);
1211 dz22 = _mm_sub_pd(iz2,jz2);
1212 dx23 = _mm_sub_pd(ix2,jx3);
1213 dy23 = _mm_sub_pd(iy2,jy3);
1214 dz23 = _mm_sub_pd(iz2,jz3);
1215 dx31 = _mm_sub_pd(ix3,jx1);
1216 dy31 = _mm_sub_pd(iy3,jy1);
1217 dz31 = _mm_sub_pd(iz3,jz1);
1218 dx32 = _mm_sub_pd(ix3,jx2);
1219 dy32 = _mm_sub_pd(iy3,jy2);
1220 dz32 = _mm_sub_pd(iz3,jz2);
1221 dx33 = _mm_sub_pd(ix3,jx3);
1222 dy33 = _mm_sub_pd(iy3,jy3);
1223 dz33 = _mm_sub_pd(iz3,jz3);
1225 /* Calculate squared distance and things based on it */
1226 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1227 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1228 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1229 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1230 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1231 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1232 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1233 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1234 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1236 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1237 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1238 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1239 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1240 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1241 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1242 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1243 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1244 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1246 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1247 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1248 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1249 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1250 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1251 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1252 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1253 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1254 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1256 fjx1 = _mm_setzero_pd();
1257 fjy1 = _mm_setzero_pd();
1258 fjz1 = _mm_setzero_pd();
1259 fjx2 = _mm_setzero_pd();
1260 fjy2 = _mm_setzero_pd();
1261 fjz2 = _mm_setzero_pd();
1262 fjx3 = _mm_setzero_pd();
1263 fjy3 = _mm_setzero_pd();
1264 fjz3 = _mm_setzero_pd();
1266 /**************************
1267 * CALCULATE INTERACTIONS *
1268 **************************/
1270 /* COULOMB ELECTROSTATICS */
1271 velec = _mm_mul_pd(qq11,rinv11);
1272 felec = _mm_mul_pd(velec,rinvsq11);
1276 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1278 /* Update vectorial force */
1279 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1280 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1281 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1283 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1284 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1285 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1287 /**************************
1288 * CALCULATE INTERACTIONS *
1289 **************************/
1291 /* COULOMB ELECTROSTATICS */
1292 velec = _mm_mul_pd(qq12,rinv12);
1293 felec = _mm_mul_pd(velec,rinvsq12);
1297 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1299 /* Update vectorial force */
1300 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1301 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1302 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1304 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1305 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1306 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1308 /**************************
1309 * CALCULATE INTERACTIONS *
1310 **************************/
1312 /* COULOMB ELECTROSTATICS */
1313 velec = _mm_mul_pd(qq13,rinv13);
1314 felec = _mm_mul_pd(velec,rinvsq13);
1318 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1320 /* Update vectorial force */
1321 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1322 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1323 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1325 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1326 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1327 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1329 /**************************
1330 * CALCULATE INTERACTIONS *
1331 **************************/
1333 /* COULOMB ELECTROSTATICS */
1334 velec = _mm_mul_pd(qq21,rinv21);
1335 felec = _mm_mul_pd(velec,rinvsq21);
1339 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1341 /* Update vectorial force */
1342 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1343 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1344 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1346 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1347 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1348 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1350 /**************************
1351 * CALCULATE INTERACTIONS *
1352 **************************/
1354 /* COULOMB ELECTROSTATICS */
1355 velec = _mm_mul_pd(qq22,rinv22);
1356 felec = _mm_mul_pd(velec,rinvsq22);
1360 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1362 /* Update vectorial force */
1363 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1364 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1365 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1367 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1368 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1369 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1371 /**************************
1372 * CALCULATE INTERACTIONS *
1373 **************************/
1375 /* COULOMB ELECTROSTATICS */
1376 velec = _mm_mul_pd(qq23,rinv23);
1377 felec = _mm_mul_pd(velec,rinvsq23);
1381 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1383 /* Update vectorial force */
1384 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1385 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1386 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1388 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1389 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1390 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1392 /**************************
1393 * CALCULATE INTERACTIONS *
1394 **************************/
1396 /* COULOMB ELECTROSTATICS */
1397 velec = _mm_mul_pd(qq31,rinv31);
1398 felec = _mm_mul_pd(velec,rinvsq31);
1402 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1404 /* Update vectorial force */
1405 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1406 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1407 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1409 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1410 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1411 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1413 /**************************
1414 * CALCULATE INTERACTIONS *
1415 **************************/
1417 /* COULOMB ELECTROSTATICS */
1418 velec = _mm_mul_pd(qq32,rinv32);
1419 felec = _mm_mul_pd(velec,rinvsq32);
1423 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1425 /* Update vectorial force */
1426 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1427 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1428 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1430 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1431 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1432 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1434 /**************************
1435 * CALCULATE INTERACTIONS *
1436 **************************/
1438 /* COULOMB ELECTROSTATICS */
1439 velec = _mm_mul_pd(qq33,rinv33);
1440 felec = _mm_mul_pd(velec,rinvsq33);
1444 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1446 /* Update vectorial force */
1447 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1448 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1449 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1451 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1452 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1453 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1455 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1457 /* Inner loop uses 270 flops */
1460 /* End of innermost loop */
1462 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1463 f+i_coord_offset+DIM,fshift+i_shift_offset);
1465 /* Increment number of inner iterations */
1466 inneriter += j_index_end - j_index_start;
1468 /* Outer loop uses 18 flops */
1471 /* Increment number of outer iterations */
1474 /* Update outer/inner flops */
1476 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);