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36 * Note: this file was generated by the GROMACS avx_128_fma_single 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_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4W4_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwNone_GeomW4W4_VF_avx_128_fma_single
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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
96 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
97 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
100 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
103 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
104 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
105 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
110 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
112 __m128 dummy_mask,cutoff_mask;
113 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
114 __m128 one = _mm_set1_ps(1.0);
115 __m128 two = _mm_set1_ps(2.0);
121 jindex = nlist->jindex;
123 shiftidx = nlist->shift;
125 shiftvec = fr->shift_vec[0];
126 fshift = fr->fshift[0];
127 facel = _mm_set1_ps(fr->epsfac);
128 charge = mdatoms->chargeA;
130 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
131 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
132 beta2 = _mm_mul_ps(beta,beta);
133 beta3 = _mm_mul_ps(beta,beta2);
134 ewtab = fr->ic->tabq_coul_FDV0;
135 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
136 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
141 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
142 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
144 jq1 = _mm_set1_ps(charge[inr+1]);
145 jq2 = _mm_set1_ps(charge[inr+2]);
146 jq3 = _mm_set1_ps(charge[inr+3]);
147 qq11 = _mm_mul_ps(iq1,jq1);
148 qq12 = _mm_mul_ps(iq1,jq2);
149 qq13 = _mm_mul_ps(iq1,jq3);
150 qq21 = _mm_mul_ps(iq2,jq1);
151 qq22 = _mm_mul_ps(iq2,jq2);
152 qq23 = _mm_mul_ps(iq2,jq3);
153 qq31 = _mm_mul_ps(iq3,jq1);
154 qq32 = _mm_mul_ps(iq3,jq2);
155 qq33 = _mm_mul_ps(iq3,jq3);
157 /* Avoid stupid compiler warnings */
158 jnrA = jnrB = jnrC = jnrD = 0;
167 for(iidx=0;iidx<4*DIM;iidx++)
172 /* Start outer loop over neighborlists */
173 for(iidx=0; iidx<nri; iidx++)
175 /* Load shift vector for this list */
176 i_shift_offset = DIM*shiftidx[iidx];
178 /* Load limits for loop over neighbors */
179 j_index_start = jindex[iidx];
180 j_index_end = jindex[iidx+1];
182 /* Get outer coordinate index */
184 i_coord_offset = DIM*inr;
186 /* Load i particle coords and add shift vector */
187 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
188 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
190 fix1 = _mm_setzero_ps();
191 fiy1 = _mm_setzero_ps();
192 fiz1 = _mm_setzero_ps();
193 fix2 = _mm_setzero_ps();
194 fiy2 = _mm_setzero_ps();
195 fiz2 = _mm_setzero_ps();
196 fix3 = _mm_setzero_ps();
197 fiy3 = _mm_setzero_ps();
198 fiz3 = _mm_setzero_ps();
200 /* Reset potential sums */
201 velecsum = _mm_setzero_ps();
203 /* Start inner kernel loop */
204 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
207 /* Get j neighbor index, and coordinate index */
212 j_coord_offsetA = DIM*jnrA;
213 j_coord_offsetB = DIM*jnrB;
214 j_coord_offsetC = DIM*jnrC;
215 j_coord_offsetD = DIM*jnrD;
217 /* load j atom coordinates */
218 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
219 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
220 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
222 /* Calculate displacement vector */
223 dx11 = _mm_sub_ps(ix1,jx1);
224 dy11 = _mm_sub_ps(iy1,jy1);
225 dz11 = _mm_sub_ps(iz1,jz1);
226 dx12 = _mm_sub_ps(ix1,jx2);
227 dy12 = _mm_sub_ps(iy1,jy2);
228 dz12 = _mm_sub_ps(iz1,jz2);
229 dx13 = _mm_sub_ps(ix1,jx3);
230 dy13 = _mm_sub_ps(iy1,jy3);
231 dz13 = _mm_sub_ps(iz1,jz3);
232 dx21 = _mm_sub_ps(ix2,jx1);
233 dy21 = _mm_sub_ps(iy2,jy1);
234 dz21 = _mm_sub_ps(iz2,jz1);
235 dx22 = _mm_sub_ps(ix2,jx2);
236 dy22 = _mm_sub_ps(iy2,jy2);
237 dz22 = _mm_sub_ps(iz2,jz2);
238 dx23 = _mm_sub_ps(ix2,jx3);
239 dy23 = _mm_sub_ps(iy2,jy3);
240 dz23 = _mm_sub_ps(iz2,jz3);
241 dx31 = _mm_sub_ps(ix3,jx1);
242 dy31 = _mm_sub_ps(iy3,jy1);
243 dz31 = _mm_sub_ps(iz3,jz1);
244 dx32 = _mm_sub_ps(ix3,jx2);
245 dy32 = _mm_sub_ps(iy3,jy2);
246 dz32 = _mm_sub_ps(iz3,jz2);
247 dx33 = _mm_sub_ps(ix3,jx3);
248 dy33 = _mm_sub_ps(iy3,jy3);
249 dz33 = _mm_sub_ps(iz3,jz3);
251 /* Calculate squared distance and things based on it */
252 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
253 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
254 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
255 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
256 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
257 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
258 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
259 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
260 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
262 rinv11 = gmx_mm_invsqrt_ps(rsq11);
263 rinv12 = gmx_mm_invsqrt_ps(rsq12);
264 rinv13 = gmx_mm_invsqrt_ps(rsq13);
265 rinv21 = gmx_mm_invsqrt_ps(rsq21);
266 rinv22 = gmx_mm_invsqrt_ps(rsq22);
267 rinv23 = gmx_mm_invsqrt_ps(rsq23);
268 rinv31 = gmx_mm_invsqrt_ps(rsq31);
269 rinv32 = gmx_mm_invsqrt_ps(rsq32);
270 rinv33 = gmx_mm_invsqrt_ps(rsq33);
272 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
273 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
274 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
275 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
276 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
277 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
278 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
279 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
280 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
282 fjx1 = _mm_setzero_ps();
283 fjy1 = _mm_setzero_ps();
284 fjz1 = _mm_setzero_ps();
285 fjx2 = _mm_setzero_ps();
286 fjy2 = _mm_setzero_ps();
287 fjz2 = _mm_setzero_ps();
288 fjx3 = _mm_setzero_ps();
289 fjy3 = _mm_setzero_ps();
290 fjz3 = _mm_setzero_ps();
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 r11 = _mm_mul_ps(rsq11,rinv11);
298 /* EWALD ELECTROSTATICS */
300 /* Analytical PME correction */
301 zeta2 = _mm_mul_ps(beta2,rsq11);
302 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
303 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
304 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
305 felec = _mm_mul_ps(qq11,felec);
306 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
307 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
308 velec = _mm_mul_ps(qq11,velec);
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velecsum = _mm_add_ps(velecsum,velec);
315 /* Update vectorial force */
316 fix1 = _mm_macc_ps(dx11,fscal,fix1);
317 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
318 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
320 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
321 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
322 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 r12 = _mm_mul_ps(rsq12,rinv12);
330 /* EWALD ELECTROSTATICS */
332 /* Analytical PME correction */
333 zeta2 = _mm_mul_ps(beta2,rsq12);
334 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
335 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
336 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
337 felec = _mm_mul_ps(qq12,felec);
338 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
339 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
340 velec = _mm_mul_ps(qq12,velec);
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 velecsum = _mm_add_ps(velecsum,velec);
347 /* Update vectorial force */
348 fix1 = _mm_macc_ps(dx12,fscal,fix1);
349 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
350 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
352 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
353 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
354 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 r13 = _mm_mul_ps(rsq13,rinv13);
362 /* EWALD ELECTROSTATICS */
364 /* Analytical PME correction */
365 zeta2 = _mm_mul_ps(beta2,rsq13);
366 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
367 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
368 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
369 felec = _mm_mul_ps(qq13,felec);
370 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
371 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
372 velec = _mm_mul_ps(qq13,velec);
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 velecsum = _mm_add_ps(velecsum,velec);
379 /* Update vectorial force */
380 fix1 = _mm_macc_ps(dx13,fscal,fix1);
381 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
382 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
384 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
385 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
386 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 r21 = _mm_mul_ps(rsq21,rinv21);
394 /* EWALD ELECTROSTATICS */
396 /* Analytical PME correction */
397 zeta2 = _mm_mul_ps(beta2,rsq21);
398 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
399 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
400 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
401 felec = _mm_mul_ps(qq21,felec);
402 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
403 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
404 velec = _mm_mul_ps(qq21,velec);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velecsum = _mm_add_ps(velecsum,velec);
411 /* Update vectorial force */
412 fix2 = _mm_macc_ps(dx21,fscal,fix2);
413 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
414 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
416 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
417 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
418 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 r22 = _mm_mul_ps(rsq22,rinv22);
426 /* EWALD ELECTROSTATICS */
428 /* Analytical PME correction */
429 zeta2 = _mm_mul_ps(beta2,rsq22);
430 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
431 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
432 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
433 felec = _mm_mul_ps(qq22,felec);
434 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
435 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
436 velec = _mm_mul_ps(qq22,velec);
438 /* Update potential sum for this i atom from the interaction with this j atom. */
439 velecsum = _mm_add_ps(velecsum,velec);
443 /* Update vectorial force */
444 fix2 = _mm_macc_ps(dx22,fscal,fix2);
445 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
446 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
448 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
449 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
450 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 r23 = _mm_mul_ps(rsq23,rinv23);
458 /* EWALD ELECTROSTATICS */
460 /* Analytical PME correction */
461 zeta2 = _mm_mul_ps(beta2,rsq23);
462 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
463 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
464 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
465 felec = _mm_mul_ps(qq23,felec);
466 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
467 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
468 velec = _mm_mul_ps(qq23,velec);
470 /* Update potential sum for this i atom from the interaction with this j atom. */
471 velecsum = _mm_add_ps(velecsum,velec);
475 /* Update vectorial force */
476 fix2 = _mm_macc_ps(dx23,fscal,fix2);
477 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
478 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
480 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
481 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
482 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
488 r31 = _mm_mul_ps(rsq31,rinv31);
490 /* EWALD ELECTROSTATICS */
492 /* Analytical PME correction */
493 zeta2 = _mm_mul_ps(beta2,rsq31);
494 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
495 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
496 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
497 felec = _mm_mul_ps(qq31,felec);
498 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
499 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
500 velec = _mm_mul_ps(qq31,velec);
502 /* Update potential sum for this i atom from the interaction with this j atom. */
503 velecsum = _mm_add_ps(velecsum,velec);
507 /* Update vectorial force */
508 fix3 = _mm_macc_ps(dx31,fscal,fix3);
509 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
510 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
512 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
513 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
514 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
516 /**************************
517 * CALCULATE INTERACTIONS *
518 **************************/
520 r32 = _mm_mul_ps(rsq32,rinv32);
522 /* EWALD ELECTROSTATICS */
524 /* Analytical PME correction */
525 zeta2 = _mm_mul_ps(beta2,rsq32);
526 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
527 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
528 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
529 felec = _mm_mul_ps(qq32,felec);
530 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
531 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
532 velec = _mm_mul_ps(qq32,velec);
534 /* Update potential sum for this i atom from the interaction with this j atom. */
535 velecsum = _mm_add_ps(velecsum,velec);
539 /* Update vectorial force */
540 fix3 = _mm_macc_ps(dx32,fscal,fix3);
541 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
542 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
544 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
545 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
546 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 r33 = _mm_mul_ps(rsq33,rinv33);
554 /* EWALD ELECTROSTATICS */
556 /* Analytical PME correction */
557 zeta2 = _mm_mul_ps(beta2,rsq33);
558 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
559 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
560 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
561 felec = _mm_mul_ps(qq33,felec);
562 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
563 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
564 velec = _mm_mul_ps(qq33,velec);
566 /* Update potential sum for this i atom from the interaction with this j atom. */
567 velecsum = _mm_add_ps(velecsum,velec);
571 /* Update vectorial force */
572 fix3 = _mm_macc_ps(dx33,fscal,fix3);
573 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
574 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
576 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
577 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
578 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
580 fjptrA = f+j_coord_offsetA;
581 fjptrB = f+j_coord_offsetB;
582 fjptrC = f+j_coord_offsetC;
583 fjptrD = f+j_coord_offsetD;
585 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
586 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
588 /* Inner loop uses 261 flops */
594 /* Get j neighbor index, and coordinate index */
595 jnrlistA = jjnr[jidx];
596 jnrlistB = jjnr[jidx+1];
597 jnrlistC = jjnr[jidx+2];
598 jnrlistD = jjnr[jidx+3];
599 /* Sign of each element will be negative for non-real atoms.
600 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
601 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
603 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
604 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
605 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
606 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
607 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
608 j_coord_offsetA = DIM*jnrA;
609 j_coord_offsetB = DIM*jnrB;
610 j_coord_offsetC = DIM*jnrC;
611 j_coord_offsetD = DIM*jnrD;
613 /* load j atom coordinates */
614 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
615 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
616 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
618 /* Calculate displacement vector */
619 dx11 = _mm_sub_ps(ix1,jx1);
620 dy11 = _mm_sub_ps(iy1,jy1);
621 dz11 = _mm_sub_ps(iz1,jz1);
622 dx12 = _mm_sub_ps(ix1,jx2);
623 dy12 = _mm_sub_ps(iy1,jy2);
624 dz12 = _mm_sub_ps(iz1,jz2);
625 dx13 = _mm_sub_ps(ix1,jx3);
626 dy13 = _mm_sub_ps(iy1,jy3);
627 dz13 = _mm_sub_ps(iz1,jz3);
628 dx21 = _mm_sub_ps(ix2,jx1);
629 dy21 = _mm_sub_ps(iy2,jy1);
630 dz21 = _mm_sub_ps(iz2,jz1);
631 dx22 = _mm_sub_ps(ix2,jx2);
632 dy22 = _mm_sub_ps(iy2,jy2);
633 dz22 = _mm_sub_ps(iz2,jz2);
634 dx23 = _mm_sub_ps(ix2,jx3);
635 dy23 = _mm_sub_ps(iy2,jy3);
636 dz23 = _mm_sub_ps(iz2,jz3);
637 dx31 = _mm_sub_ps(ix3,jx1);
638 dy31 = _mm_sub_ps(iy3,jy1);
639 dz31 = _mm_sub_ps(iz3,jz1);
640 dx32 = _mm_sub_ps(ix3,jx2);
641 dy32 = _mm_sub_ps(iy3,jy2);
642 dz32 = _mm_sub_ps(iz3,jz2);
643 dx33 = _mm_sub_ps(ix3,jx3);
644 dy33 = _mm_sub_ps(iy3,jy3);
645 dz33 = _mm_sub_ps(iz3,jz3);
647 /* Calculate squared distance and things based on it */
648 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
649 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
650 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
651 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
652 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
653 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
654 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
655 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
656 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
658 rinv11 = gmx_mm_invsqrt_ps(rsq11);
659 rinv12 = gmx_mm_invsqrt_ps(rsq12);
660 rinv13 = gmx_mm_invsqrt_ps(rsq13);
661 rinv21 = gmx_mm_invsqrt_ps(rsq21);
662 rinv22 = gmx_mm_invsqrt_ps(rsq22);
663 rinv23 = gmx_mm_invsqrt_ps(rsq23);
664 rinv31 = gmx_mm_invsqrt_ps(rsq31);
665 rinv32 = gmx_mm_invsqrt_ps(rsq32);
666 rinv33 = gmx_mm_invsqrt_ps(rsq33);
668 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
669 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
670 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
671 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
672 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
673 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
674 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
675 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
676 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
678 fjx1 = _mm_setzero_ps();
679 fjy1 = _mm_setzero_ps();
680 fjz1 = _mm_setzero_ps();
681 fjx2 = _mm_setzero_ps();
682 fjy2 = _mm_setzero_ps();
683 fjz2 = _mm_setzero_ps();
684 fjx3 = _mm_setzero_ps();
685 fjy3 = _mm_setzero_ps();
686 fjz3 = _mm_setzero_ps();
688 /**************************
689 * CALCULATE INTERACTIONS *
690 **************************/
692 r11 = _mm_mul_ps(rsq11,rinv11);
693 r11 = _mm_andnot_ps(dummy_mask,r11);
695 /* EWALD ELECTROSTATICS */
697 /* Analytical PME correction */
698 zeta2 = _mm_mul_ps(beta2,rsq11);
699 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
700 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
701 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
702 felec = _mm_mul_ps(qq11,felec);
703 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
704 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
705 velec = _mm_mul_ps(qq11,velec);
707 /* Update potential sum for this i atom from the interaction with this j atom. */
708 velec = _mm_andnot_ps(dummy_mask,velec);
709 velecsum = _mm_add_ps(velecsum,velec);
713 fscal = _mm_andnot_ps(dummy_mask,fscal);
715 /* Update vectorial force */
716 fix1 = _mm_macc_ps(dx11,fscal,fix1);
717 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
718 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
720 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
721 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
722 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
724 /**************************
725 * CALCULATE INTERACTIONS *
726 **************************/
728 r12 = _mm_mul_ps(rsq12,rinv12);
729 r12 = _mm_andnot_ps(dummy_mask,r12);
731 /* EWALD ELECTROSTATICS */
733 /* Analytical PME correction */
734 zeta2 = _mm_mul_ps(beta2,rsq12);
735 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
736 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
737 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
738 felec = _mm_mul_ps(qq12,felec);
739 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
740 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
741 velec = _mm_mul_ps(qq12,velec);
743 /* Update potential sum for this i atom from the interaction with this j atom. */
744 velec = _mm_andnot_ps(dummy_mask,velec);
745 velecsum = _mm_add_ps(velecsum,velec);
749 fscal = _mm_andnot_ps(dummy_mask,fscal);
751 /* Update vectorial force */
752 fix1 = _mm_macc_ps(dx12,fscal,fix1);
753 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
754 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
756 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
757 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
758 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
760 /**************************
761 * CALCULATE INTERACTIONS *
762 **************************/
764 r13 = _mm_mul_ps(rsq13,rinv13);
765 r13 = _mm_andnot_ps(dummy_mask,r13);
767 /* EWALD ELECTROSTATICS */
769 /* Analytical PME correction */
770 zeta2 = _mm_mul_ps(beta2,rsq13);
771 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
772 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
773 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
774 felec = _mm_mul_ps(qq13,felec);
775 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
776 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
777 velec = _mm_mul_ps(qq13,velec);
779 /* Update potential sum for this i atom from the interaction with this j atom. */
780 velec = _mm_andnot_ps(dummy_mask,velec);
781 velecsum = _mm_add_ps(velecsum,velec);
785 fscal = _mm_andnot_ps(dummy_mask,fscal);
787 /* Update vectorial force */
788 fix1 = _mm_macc_ps(dx13,fscal,fix1);
789 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
790 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
792 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
793 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
794 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
796 /**************************
797 * CALCULATE INTERACTIONS *
798 **************************/
800 r21 = _mm_mul_ps(rsq21,rinv21);
801 r21 = _mm_andnot_ps(dummy_mask,r21);
803 /* EWALD ELECTROSTATICS */
805 /* Analytical PME correction */
806 zeta2 = _mm_mul_ps(beta2,rsq21);
807 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
808 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
809 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
810 felec = _mm_mul_ps(qq21,felec);
811 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
812 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
813 velec = _mm_mul_ps(qq21,velec);
815 /* Update potential sum for this i atom from the interaction with this j atom. */
816 velec = _mm_andnot_ps(dummy_mask,velec);
817 velecsum = _mm_add_ps(velecsum,velec);
821 fscal = _mm_andnot_ps(dummy_mask,fscal);
823 /* Update vectorial force */
824 fix2 = _mm_macc_ps(dx21,fscal,fix2);
825 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
826 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
828 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
829 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
830 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
832 /**************************
833 * CALCULATE INTERACTIONS *
834 **************************/
836 r22 = _mm_mul_ps(rsq22,rinv22);
837 r22 = _mm_andnot_ps(dummy_mask,r22);
839 /* EWALD ELECTROSTATICS */
841 /* Analytical PME correction */
842 zeta2 = _mm_mul_ps(beta2,rsq22);
843 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
844 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
845 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
846 felec = _mm_mul_ps(qq22,felec);
847 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
848 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
849 velec = _mm_mul_ps(qq22,velec);
851 /* Update potential sum for this i atom from the interaction with this j atom. */
852 velec = _mm_andnot_ps(dummy_mask,velec);
853 velecsum = _mm_add_ps(velecsum,velec);
857 fscal = _mm_andnot_ps(dummy_mask,fscal);
859 /* Update vectorial force */
860 fix2 = _mm_macc_ps(dx22,fscal,fix2);
861 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
862 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
864 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
865 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
866 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
868 /**************************
869 * CALCULATE INTERACTIONS *
870 **************************/
872 r23 = _mm_mul_ps(rsq23,rinv23);
873 r23 = _mm_andnot_ps(dummy_mask,r23);
875 /* EWALD ELECTROSTATICS */
877 /* Analytical PME correction */
878 zeta2 = _mm_mul_ps(beta2,rsq23);
879 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
880 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
881 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
882 felec = _mm_mul_ps(qq23,felec);
883 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
884 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
885 velec = _mm_mul_ps(qq23,velec);
887 /* Update potential sum for this i atom from the interaction with this j atom. */
888 velec = _mm_andnot_ps(dummy_mask,velec);
889 velecsum = _mm_add_ps(velecsum,velec);
893 fscal = _mm_andnot_ps(dummy_mask,fscal);
895 /* Update vectorial force */
896 fix2 = _mm_macc_ps(dx23,fscal,fix2);
897 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
898 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
900 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
901 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
902 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
904 /**************************
905 * CALCULATE INTERACTIONS *
906 **************************/
908 r31 = _mm_mul_ps(rsq31,rinv31);
909 r31 = _mm_andnot_ps(dummy_mask,r31);
911 /* EWALD ELECTROSTATICS */
913 /* Analytical PME correction */
914 zeta2 = _mm_mul_ps(beta2,rsq31);
915 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
916 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
917 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
918 felec = _mm_mul_ps(qq31,felec);
919 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
920 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
921 velec = _mm_mul_ps(qq31,velec);
923 /* Update potential sum for this i atom from the interaction with this j atom. */
924 velec = _mm_andnot_ps(dummy_mask,velec);
925 velecsum = _mm_add_ps(velecsum,velec);
929 fscal = _mm_andnot_ps(dummy_mask,fscal);
931 /* Update vectorial force */
932 fix3 = _mm_macc_ps(dx31,fscal,fix3);
933 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
934 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
936 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
937 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
938 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
940 /**************************
941 * CALCULATE INTERACTIONS *
942 **************************/
944 r32 = _mm_mul_ps(rsq32,rinv32);
945 r32 = _mm_andnot_ps(dummy_mask,r32);
947 /* EWALD ELECTROSTATICS */
949 /* Analytical PME correction */
950 zeta2 = _mm_mul_ps(beta2,rsq32);
951 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
952 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
953 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
954 felec = _mm_mul_ps(qq32,felec);
955 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
956 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
957 velec = _mm_mul_ps(qq32,velec);
959 /* Update potential sum for this i atom from the interaction with this j atom. */
960 velec = _mm_andnot_ps(dummy_mask,velec);
961 velecsum = _mm_add_ps(velecsum,velec);
965 fscal = _mm_andnot_ps(dummy_mask,fscal);
967 /* Update vectorial force */
968 fix3 = _mm_macc_ps(dx32,fscal,fix3);
969 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
970 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
972 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
973 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
974 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
980 r33 = _mm_mul_ps(rsq33,rinv33);
981 r33 = _mm_andnot_ps(dummy_mask,r33);
983 /* EWALD ELECTROSTATICS */
985 /* Analytical PME correction */
986 zeta2 = _mm_mul_ps(beta2,rsq33);
987 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
988 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
989 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
990 felec = _mm_mul_ps(qq33,felec);
991 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
992 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
993 velec = _mm_mul_ps(qq33,velec);
995 /* Update potential sum for this i atom from the interaction with this j atom. */
996 velec = _mm_andnot_ps(dummy_mask,velec);
997 velecsum = _mm_add_ps(velecsum,velec);
1001 fscal = _mm_andnot_ps(dummy_mask,fscal);
1003 /* Update vectorial force */
1004 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1005 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1006 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1008 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1009 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1010 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1012 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1013 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1014 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1015 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1017 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1018 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1020 /* Inner loop uses 270 flops */
1023 /* End of innermost loop */
1025 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1026 f+i_coord_offset+DIM,fshift+i_shift_offset);
1029 /* Update potential energies */
1030 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1032 /* Increment number of inner iterations */
1033 inneriter += j_index_end - j_index_start;
1035 /* Outer loop uses 19 flops */
1038 /* Increment number of outer iterations */
1041 /* Update outer/inner flops */
1043 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*270);
1046 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_128_fma_single
1047 * Electrostatics interaction: Ewald
1048 * VdW interaction: None
1049 * Geometry: Water4-Water4
1050 * Calculate force/pot: Force
1053 nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_128_fma_single
1054 (t_nblist * gmx_restrict nlist,
1055 rvec * gmx_restrict xx,
1056 rvec * gmx_restrict ff,
1057 t_forcerec * gmx_restrict fr,
1058 t_mdatoms * gmx_restrict mdatoms,
1059 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1060 t_nrnb * gmx_restrict nrnb)
1062 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1063 * just 0 for non-waters.
1064 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1065 * jnr indices corresponding to data put in the four positions in the SIMD register.
1067 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1068 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1069 int jnrA,jnrB,jnrC,jnrD;
1070 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1071 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1072 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1073 real rcutoff_scalar;
1074 real *shiftvec,*fshift,*x,*f;
1075 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1076 real scratch[4*DIM];
1077 __m128 fscal,rcutoff,rcutoff2,jidxall;
1079 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1081 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1083 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1084 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1085 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1086 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1087 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1088 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1089 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1090 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1091 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1092 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1093 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1094 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1095 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1096 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1097 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1098 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1099 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1102 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1103 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1105 __m128 dummy_mask,cutoff_mask;
1106 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1107 __m128 one = _mm_set1_ps(1.0);
1108 __m128 two = _mm_set1_ps(2.0);
1114 jindex = nlist->jindex;
1116 shiftidx = nlist->shift;
1118 shiftvec = fr->shift_vec[0];
1119 fshift = fr->fshift[0];
1120 facel = _mm_set1_ps(fr->epsfac);
1121 charge = mdatoms->chargeA;
1123 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1124 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1125 beta2 = _mm_mul_ps(beta,beta);
1126 beta3 = _mm_mul_ps(beta,beta2);
1127 ewtab = fr->ic->tabq_coul_F;
1128 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1129 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1131 /* Setup water-specific parameters */
1132 inr = nlist->iinr[0];
1133 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1134 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1135 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1137 jq1 = _mm_set1_ps(charge[inr+1]);
1138 jq2 = _mm_set1_ps(charge[inr+2]);
1139 jq3 = _mm_set1_ps(charge[inr+3]);
1140 qq11 = _mm_mul_ps(iq1,jq1);
1141 qq12 = _mm_mul_ps(iq1,jq2);
1142 qq13 = _mm_mul_ps(iq1,jq3);
1143 qq21 = _mm_mul_ps(iq2,jq1);
1144 qq22 = _mm_mul_ps(iq2,jq2);
1145 qq23 = _mm_mul_ps(iq2,jq3);
1146 qq31 = _mm_mul_ps(iq3,jq1);
1147 qq32 = _mm_mul_ps(iq3,jq2);
1148 qq33 = _mm_mul_ps(iq3,jq3);
1150 /* Avoid stupid compiler warnings */
1151 jnrA = jnrB = jnrC = jnrD = 0;
1152 j_coord_offsetA = 0;
1153 j_coord_offsetB = 0;
1154 j_coord_offsetC = 0;
1155 j_coord_offsetD = 0;
1160 for(iidx=0;iidx<4*DIM;iidx++)
1162 scratch[iidx] = 0.0;
1165 /* Start outer loop over neighborlists */
1166 for(iidx=0; iidx<nri; iidx++)
1168 /* Load shift vector for this list */
1169 i_shift_offset = DIM*shiftidx[iidx];
1171 /* Load limits for loop over neighbors */
1172 j_index_start = jindex[iidx];
1173 j_index_end = jindex[iidx+1];
1175 /* Get outer coordinate index */
1177 i_coord_offset = DIM*inr;
1179 /* Load i particle coords and add shift vector */
1180 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1181 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1183 fix1 = _mm_setzero_ps();
1184 fiy1 = _mm_setzero_ps();
1185 fiz1 = _mm_setzero_ps();
1186 fix2 = _mm_setzero_ps();
1187 fiy2 = _mm_setzero_ps();
1188 fiz2 = _mm_setzero_ps();
1189 fix3 = _mm_setzero_ps();
1190 fiy3 = _mm_setzero_ps();
1191 fiz3 = _mm_setzero_ps();
1193 /* Start inner kernel loop */
1194 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1197 /* Get j neighbor index, and coordinate index */
1199 jnrB = jjnr[jidx+1];
1200 jnrC = jjnr[jidx+2];
1201 jnrD = jjnr[jidx+3];
1202 j_coord_offsetA = DIM*jnrA;
1203 j_coord_offsetB = DIM*jnrB;
1204 j_coord_offsetC = DIM*jnrC;
1205 j_coord_offsetD = DIM*jnrD;
1207 /* load j atom coordinates */
1208 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1209 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1210 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1212 /* Calculate displacement vector */
1213 dx11 = _mm_sub_ps(ix1,jx1);
1214 dy11 = _mm_sub_ps(iy1,jy1);
1215 dz11 = _mm_sub_ps(iz1,jz1);
1216 dx12 = _mm_sub_ps(ix1,jx2);
1217 dy12 = _mm_sub_ps(iy1,jy2);
1218 dz12 = _mm_sub_ps(iz1,jz2);
1219 dx13 = _mm_sub_ps(ix1,jx3);
1220 dy13 = _mm_sub_ps(iy1,jy3);
1221 dz13 = _mm_sub_ps(iz1,jz3);
1222 dx21 = _mm_sub_ps(ix2,jx1);
1223 dy21 = _mm_sub_ps(iy2,jy1);
1224 dz21 = _mm_sub_ps(iz2,jz1);
1225 dx22 = _mm_sub_ps(ix2,jx2);
1226 dy22 = _mm_sub_ps(iy2,jy2);
1227 dz22 = _mm_sub_ps(iz2,jz2);
1228 dx23 = _mm_sub_ps(ix2,jx3);
1229 dy23 = _mm_sub_ps(iy2,jy3);
1230 dz23 = _mm_sub_ps(iz2,jz3);
1231 dx31 = _mm_sub_ps(ix3,jx1);
1232 dy31 = _mm_sub_ps(iy3,jy1);
1233 dz31 = _mm_sub_ps(iz3,jz1);
1234 dx32 = _mm_sub_ps(ix3,jx2);
1235 dy32 = _mm_sub_ps(iy3,jy2);
1236 dz32 = _mm_sub_ps(iz3,jz2);
1237 dx33 = _mm_sub_ps(ix3,jx3);
1238 dy33 = _mm_sub_ps(iy3,jy3);
1239 dz33 = _mm_sub_ps(iz3,jz3);
1241 /* Calculate squared distance and things based on it */
1242 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1243 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1244 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1245 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1246 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1247 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1248 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1249 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1250 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1252 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1253 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1254 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1255 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1256 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1257 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1258 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1259 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1260 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1262 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1263 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1264 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1265 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1266 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1267 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1268 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1269 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1270 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1272 fjx1 = _mm_setzero_ps();
1273 fjy1 = _mm_setzero_ps();
1274 fjz1 = _mm_setzero_ps();
1275 fjx2 = _mm_setzero_ps();
1276 fjy2 = _mm_setzero_ps();
1277 fjz2 = _mm_setzero_ps();
1278 fjx3 = _mm_setzero_ps();
1279 fjy3 = _mm_setzero_ps();
1280 fjz3 = _mm_setzero_ps();
1282 /**************************
1283 * CALCULATE INTERACTIONS *
1284 **************************/
1286 r11 = _mm_mul_ps(rsq11,rinv11);
1288 /* EWALD ELECTROSTATICS */
1290 /* Analytical PME correction */
1291 zeta2 = _mm_mul_ps(beta2,rsq11);
1292 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1293 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1294 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1295 felec = _mm_mul_ps(qq11,felec);
1299 /* Update vectorial force */
1300 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1301 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1302 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1304 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1305 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1306 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1308 /**************************
1309 * CALCULATE INTERACTIONS *
1310 **************************/
1312 r12 = _mm_mul_ps(rsq12,rinv12);
1314 /* EWALD ELECTROSTATICS */
1316 /* Analytical PME correction */
1317 zeta2 = _mm_mul_ps(beta2,rsq12);
1318 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1319 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1320 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1321 felec = _mm_mul_ps(qq12,felec);
1325 /* Update vectorial force */
1326 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1327 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1328 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1330 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1331 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1332 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1334 /**************************
1335 * CALCULATE INTERACTIONS *
1336 **************************/
1338 r13 = _mm_mul_ps(rsq13,rinv13);
1340 /* EWALD ELECTROSTATICS */
1342 /* Analytical PME correction */
1343 zeta2 = _mm_mul_ps(beta2,rsq13);
1344 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1345 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1346 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1347 felec = _mm_mul_ps(qq13,felec);
1351 /* Update vectorial force */
1352 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1353 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1354 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1356 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1357 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1358 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1360 /**************************
1361 * CALCULATE INTERACTIONS *
1362 **************************/
1364 r21 = _mm_mul_ps(rsq21,rinv21);
1366 /* EWALD ELECTROSTATICS */
1368 /* Analytical PME correction */
1369 zeta2 = _mm_mul_ps(beta2,rsq21);
1370 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1371 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1372 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1373 felec = _mm_mul_ps(qq21,felec);
1377 /* Update vectorial force */
1378 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1379 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1380 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1382 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1383 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1384 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1386 /**************************
1387 * CALCULATE INTERACTIONS *
1388 **************************/
1390 r22 = _mm_mul_ps(rsq22,rinv22);
1392 /* EWALD ELECTROSTATICS */
1394 /* Analytical PME correction */
1395 zeta2 = _mm_mul_ps(beta2,rsq22);
1396 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1397 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1398 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1399 felec = _mm_mul_ps(qq22,felec);
1403 /* Update vectorial force */
1404 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1405 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1406 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1408 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1409 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1410 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1412 /**************************
1413 * CALCULATE INTERACTIONS *
1414 **************************/
1416 r23 = _mm_mul_ps(rsq23,rinv23);
1418 /* EWALD ELECTROSTATICS */
1420 /* Analytical PME correction */
1421 zeta2 = _mm_mul_ps(beta2,rsq23);
1422 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1423 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1424 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1425 felec = _mm_mul_ps(qq23,felec);
1429 /* Update vectorial force */
1430 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1431 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1432 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1434 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1435 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1436 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1438 /**************************
1439 * CALCULATE INTERACTIONS *
1440 **************************/
1442 r31 = _mm_mul_ps(rsq31,rinv31);
1444 /* EWALD ELECTROSTATICS */
1446 /* Analytical PME correction */
1447 zeta2 = _mm_mul_ps(beta2,rsq31);
1448 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1449 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1450 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1451 felec = _mm_mul_ps(qq31,felec);
1455 /* Update vectorial force */
1456 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1457 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1458 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1460 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1461 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1462 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1464 /**************************
1465 * CALCULATE INTERACTIONS *
1466 **************************/
1468 r32 = _mm_mul_ps(rsq32,rinv32);
1470 /* EWALD ELECTROSTATICS */
1472 /* Analytical PME correction */
1473 zeta2 = _mm_mul_ps(beta2,rsq32);
1474 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1475 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1476 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1477 felec = _mm_mul_ps(qq32,felec);
1481 /* Update vectorial force */
1482 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1483 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1484 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1486 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1487 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1488 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1490 /**************************
1491 * CALCULATE INTERACTIONS *
1492 **************************/
1494 r33 = _mm_mul_ps(rsq33,rinv33);
1496 /* EWALD ELECTROSTATICS */
1498 /* Analytical PME correction */
1499 zeta2 = _mm_mul_ps(beta2,rsq33);
1500 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1501 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1502 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1503 felec = _mm_mul_ps(qq33,felec);
1507 /* Update vectorial force */
1508 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1509 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1510 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1512 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1513 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1514 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1516 fjptrA = f+j_coord_offsetA;
1517 fjptrB = f+j_coord_offsetB;
1518 fjptrC = f+j_coord_offsetC;
1519 fjptrD = f+j_coord_offsetD;
1521 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1522 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1524 /* Inner loop uses 252 flops */
1527 if(jidx<j_index_end)
1530 /* Get j neighbor index, and coordinate index */
1531 jnrlistA = jjnr[jidx];
1532 jnrlistB = jjnr[jidx+1];
1533 jnrlistC = jjnr[jidx+2];
1534 jnrlistD = jjnr[jidx+3];
1535 /* Sign of each element will be negative for non-real atoms.
1536 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1537 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1539 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1540 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1541 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1542 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1543 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1544 j_coord_offsetA = DIM*jnrA;
1545 j_coord_offsetB = DIM*jnrB;
1546 j_coord_offsetC = DIM*jnrC;
1547 j_coord_offsetD = DIM*jnrD;
1549 /* load j atom coordinates */
1550 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1551 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1552 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1554 /* Calculate displacement vector */
1555 dx11 = _mm_sub_ps(ix1,jx1);
1556 dy11 = _mm_sub_ps(iy1,jy1);
1557 dz11 = _mm_sub_ps(iz1,jz1);
1558 dx12 = _mm_sub_ps(ix1,jx2);
1559 dy12 = _mm_sub_ps(iy1,jy2);
1560 dz12 = _mm_sub_ps(iz1,jz2);
1561 dx13 = _mm_sub_ps(ix1,jx3);
1562 dy13 = _mm_sub_ps(iy1,jy3);
1563 dz13 = _mm_sub_ps(iz1,jz3);
1564 dx21 = _mm_sub_ps(ix2,jx1);
1565 dy21 = _mm_sub_ps(iy2,jy1);
1566 dz21 = _mm_sub_ps(iz2,jz1);
1567 dx22 = _mm_sub_ps(ix2,jx2);
1568 dy22 = _mm_sub_ps(iy2,jy2);
1569 dz22 = _mm_sub_ps(iz2,jz2);
1570 dx23 = _mm_sub_ps(ix2,jx3);
1571 dy23 = _mm_sub_ps(iy2,jy3);
1572 dz23 = _mm_sub_ps(iz2,jz3);
1573 dx31 = _mm_sub_ps(ix3,jx1);
1574 dy31 = _mm_sub_ps(iy3,jy1);
1575 dz31 = _mm_sub_ps(iz3,jz1);
1576 dx32 = _mm_sub_ps(ix3,jx2);
1577 dy32 = _mm_sub_ps(iy3,jy2);
1578 dz32 = _mm_sub_ps(iz3,jz2);
1579 dx33 = _mm_sub_ps(ix3,jx3);
1580 dy33 = _mm_sub_ps(iy3,jy3);
1581 dz33 = _mm_sub_ps(iz3,jz3);
1583 /* Calculate squared distance and things based on it */
1584 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1585 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1586 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1587 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1588 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1589 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1590 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1591 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1592 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1594 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1595 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1596 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1597 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1598 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1599 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1600 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1601 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1602 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1604 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1605 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1606 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1607 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1608 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1609 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1610 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1611 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1612 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1614 fjx1 = _mm_setzero_ps();
1615 fjy1 = _mm_setzero_ps();
1616 fjz1 = _mm_setzero_ps();
1617 fjx2 = _mm_setzero_ps();
1618 fjy2 = _mm_setzero_ps();
1619 fjz2 = _mm_setzero_ps();
1620 fjx3 = _mm_setzero_ps();
1621 fjy3 = _mm_setzero_ps();
1622 fjz3 = _mm_setzero_ps();
1624 /**************************
1625 * CALCULATE INTERACTIONS *
1626 **************************/
1628 r11 = _mm_mul_ps(rsq11,rinv11);
1629 r11 = _mm_andnot_ps(dummy_mask,r11);
1631 /* EWALD ELECTROSTATICS */
1633 /* Analytical PME correction */
1634 zeta2 = _mm_mul_ps(beta2,rsq11);
1635 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1636 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1637 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1638 felec = _mm_mul_ps(qq11,felec);
1642 fscal = _mm_andnot_ps(dummy_mask,fscal);
1644 /* Update vectorial force */
1645 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1646 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1647 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1649 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1650 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1651 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1653 /**************************
1654 * CALCULATE INTERACTIONS *
1655 **************************/
1657 r12 = _mm_mul_ps(rsq12,rinv12);
1658 r12 = _mm_andnot_ps(dummy_mask,r12);
1660 /* EWALD ELECTROSTATICS */
1662 /* Analytical PME correction */
1663 zeta2 = _mm_mul_ps(beta2,rsq12);
1664 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1665 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1666 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1667 felec = _mm_mul_ps(qq12,felec);
1671 fscal = _mm_andnot_ps(dummy_mask,fscal);
1673 /* Update vectorial force */
1674 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1675 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1676 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1678 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1679 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1680 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1682 /**************************
1683 * CALCULATE INTERACTIONS *
1684 **************************/
1686 r13 = _mm_mul_ps(rsq13,rinv13);
1687 r13 = _mm_andnot_ps(dummy_mask,r13);
1689 /* EWALD ELECTROSTATICS */
1691 /* Analytical PME correction */
1692 zeta2 = _mm_mul_ps(beta2,rsq13);
1693 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1694 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1695 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1696 felec = _mm_mul_ps(qq13,felec);
1700 fscal = _mm_andnot_ps(dummy_mask,fscal);
1702 /* Update vectorial force */
1703 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1704 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1705 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1707 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1708 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1709 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1711 /**************************
1712 * CALCULATE INTERACTIONS *
1713 **************************/
1715 r21 = _mm_mul_ps(rsq21,rinv21);
1716 r21 = _mm_andnot_ps(dummy_mask,r21);
1718 /* EWALD ELECTROSTATICS */
1720 /* Analytical PME correction */
1721 zeta2 = _mm_mul_ps(beta2,rsq21);
1722 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1723 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1724 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1725 felec = _mm_mul_ps(qq21,felec);
1729 fscal = _mm_andnot_ps(dummy_mask,fscal);
1731 /* Update vectorial force */
1732 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1733 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1734 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1736 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1737 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1738 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1740 /**************************
1741 * CALCULATE INTERACTIONS *
1742 **************************/
1744 r22 = _mm_mul_ps(rsq22,rinv22);
1745 r22 = _mm_andnot_ps(dummy_mask,r22);
1747 /* EWALD ELECTROSTATICS */
1749 /* Analytical PME correction */
1750 zeta2 = _mm_mul_ps(beta2,rsq22);
1751 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1752 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1753 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1754 felec = _mm_mul_ps(qq22,felec);
1758 fscal = _mm_andnot_ps(dummy_mask,fscal);
1760 /* Update vectorial force */
1761 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1762 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1763 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1765 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1766 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1767 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1769 /**************************
1770 * CALCULATE INTERACTIONS *
1771 **************************/
1773 r23 = _mm_mul_ps(rsq23,rinv23);
1774 r23 = _mm_andnot_ps(dummy_mask,r23);
1776 /* EWALD ELECTROSTATICS */
1778 /* Analytical PME correction */
1779 zeta2 = _mm_mul_ps(beta2,rsq23);
1780 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1781 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1782 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1783 felec = _mm_mul_ps(qq23,felec);
1787 fscal = _mm_andnot_ps(dummy_mask,fscal);
1789 /* Update vectorial force */
1790 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1791 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1792 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1794 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1795 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1796 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1798 /**************************
1799 * CALCULATE INTERACTIONS *
1800 **************************/
1802 r31 = _mm_mul_ps(rsq31,rinv31);
1803 r31 = _mm_andnot_ps(dummy_mask,r31);
1805 /* EWALD ELECTROSTATICS */
1807 /* Analytical PME correction */
1808 zeta2 = _mm_mul_ps(beta2,rsq31);
1809 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1810 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1811 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1812 felec = _mm_mul_ps(qq31,felec);
1816 fscal = _mm_andnot_ps(dummy_mask,fscal);
1818 /* Update vectorial force */
1819 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1820 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1821 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1823 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1824 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1825 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1827 /**************************
1828 * CALCULATE INTERACTIONS *
1829 **************************/
1831 r32 = _mm_mul_ps(rsq32,rinv32);
1832 r32 = _mm_andnot_ps(dummy_mask,r32);
1834 /* EWALD ELECTROSTATICS */
1836 /* Analytical PME correction */
1837 zeta2 = _mm_mul_ps(beta2,rsq32);
1838 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1839 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1840 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1841 felec = _mm_mul_ps(qq32,felec);
1845 fscal = _mm_andnot_ps(dummy_mask,fscal);
1847 /* Update vectorial force */
1848 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1849 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1850 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1852 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1853 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1854 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1856 /**************************
1857 * CALCULATE INTERACTIONS *
1858 **************************/
1860 r33 = _mm_mul_ps(rsq33,rinv33);
1861 r33 = _mm_andnot_ps(dummy_mask,r33);
1863 /* EWALD ELECTROSTATICS */
1865 /* Analytical PME correction */
1866 zeta2 = _mm_mul_ps(beta2,rsq33);
1867 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1868 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1869 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1870 felec = _mm_mul_ps(qq33,felec);
1874 fscal = _mm_andnot_ps(dummy_mask,fscal);
1876 /* Update vectorial force */
1877 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1878 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1879 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1881 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1882 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1883 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1885 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1886 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1887 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1888 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1890 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1891 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1893 /* Inner loop uses 261 flops */
1896 /* End of innermost loop */
1898 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1899 f+i_coord_offset+DIM,fshift+i_shift_offset);
1901 /* Increment number of inner iterations */
1902 inneriter += j_index_end - j_index_start;
1904 /* Outer loop uses 18 flops */
1907 /* Increment number of outer iterations */
1910 /* Update outer/inner flops */
1912 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*261);