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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_avx_128_fma_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: None
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
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 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
97 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
98 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
99 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
102 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128 dummy_mask,cutoff_mask;
107 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
108 __m128 one = _mm_set1_ps(1.0);
109 __m128 two = _mm_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
127 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
128 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
130 jq0 = _mm_set1_ps(charge[inr+0]);
131 jq1 = _mm_set1_ps(charge[inr+1]);
132 jq2 = _mm_set1_ps(charge[inr+2]);
133 qq00 = _mm_mul_ps(iq0,jq0);
134 qq01 = _mm_mul_ps(iq0,jq1);
135 qq02 = _mm_mul_ps(iq0,jq2);
136 qq10 = _mm_mul_ps(iq1,jq0);
137 qq11 = _mm_mul_ps(iq1,jq1);
138 qq12 = _mm_mul_ps(iq1,jq2);
139 qq20 = _mm_mul_ps(iq2,jq0);
140 qq21 = _mm_mul_ps(iq2,jq1);
141 qq22 = _mm_mul_ps(iq2,jq2);
143 /* Avoid stupid compiler warnings */
144 jnrA = jnrB = jnrC = jnrD = 0;
153 for(iidx=0;iidx<4*DIM;iidx++)
158 /* Start outer loop over neighborlists */
159 for(iidx=0; iidx<nri; iidx++)
161 /* Load shift vector for this list */
162 i_shift_offset = DIM*shiftidx[iidx];
164 /* Load limits for loop over neighbors */
165 j_index_start = jindex[iidx];
166 j_index_end = jindex[iidx+1];
168 /* Get outer coordinate index */
170 i_coord_offset = DIM*inr;
172 /* Load i particle coords and add shift vector */
173 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
174 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
176 fix0 = _mm_setzero_ps();
177 fiy0 = _mm_setzero_ps();
178 fiz0 = _mm_setzero_ps();
179 fix1 = _mm_setzero_ps();
180 fiy1 = _mm_setzero_ps();
181 fiz1 = _mm_setzero_ps();
182 fix2 = _mm_setzero_ps();
183 fiy2 = _mm_setzero_ps();
184 fiz2 = _mm_setzero_ps();
186 /* Reset potential sums */
187 velecsum = _mm_setzero_ps();
189 /* Start inner kernel loop */
190 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
193 /* Get j neighbor index, and coordinate index */
198 j_coord_offsetA = DIM*jnrA;
199 j_coord_offsetB = DIM*jnrB;
200 j_coord_offsetC = DIM*jnrC;
201 j_coord_offsetD = DIM*jnrD;
203 /* load j atom coordinates */
204 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
205 x+j_coord_offsetC,x+j_coord_offsetD,
206 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
208 /* Calculate displacement vector */
209 dx00 = _mm_sub_ps(ix0,jx0);
210 dy00 = _mm_sub_ps(iy0,jy0);
211 dz00 = _mm_sub_ps(iz0,jz0);
212 dx01 = _mm_sub_ps(ix0,jx1);
213 dy01 = _mm_sub_ps(iy0,jy1);
214 dz01 = _mm_sub_ps(iz0,jz1);
215 dx02 = _mm_sub_ps(ix0,jx2);
216 dy02 = _mm_sub_ps(iy0,jy2);
217 dz02 = _mm_sub_ps(iz0,jz2);
218 dx10 = _mm_sub_ps(ix1,jx0);
219 dy10 = _mm_sub_ps(iy1,jy0);
220 dz10 = _mm_sub_ps(iz1,jz0);
221 dx11 = _mm_sub_ps(ix1,jx1);
222 dy11 = _mm_sub_ps(iy1,jy1);
223 dz11 = _mm_sub_ps(iz1,jz1);
224 dx12 = _mm_sub_ps(ix1,jx2);
225 dy12 = _mm_sub_ps(iy1,jy2);
226 dz12 = _mm_sub_ps(iz1,jz2);
227 dx20 = _mm_sub_ps(ix2,jx0);
228 dy20 = _mm_sub_ps(iy2,jy0);
229 dz20 = _mm_sub_ps(iz2,jz0);
230 dx21 = _mm_sub_ps(ix2,jx1);
231 dy21 = _mm_sub_ps(iy2,jy1);
232 dz21 = _mm_sub_ps(iz2,jz1);
233 dx22 = _mm_sub_ps(ix2,jx2);
234 dy22 = _mm_sub_ps(iy2,jy2);
235 dz22 = _mm_sub_ps(iz2,jz2);
237 /* Calculate squared distance and things based on it */
238 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
239 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
240 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
241 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
242 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
243 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
244 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
245 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
246 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
248 rinv00 = gmx_mm_invsqrt_ps(rsq00);
249 rinv01 = gmx_mm_invsqrt_ps(rsq01);
250 rinv02 = gmx_mm_invsqrt_ps(rsq02);
251 rinv10 = gmx_mm_invsqrt_ps(rsq10);
252 rinv11 = gmx_mm_invsqrt_ps(rsq11);
253 rinv12 = gmx_mm_invsqrt_ps(rsq12);
254 rinv20 = gmx_mm_invsqrt_ps(rsq20);
255 rinv21 = gmx_mm_invsqrt_ps(rsq21);
256 rinv22 = gmx_mm_invsqrt_ps(rsq22);
258 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
259 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
260 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
261 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
262 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
263 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
264 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
265 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
266 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
268 fjx0 = _mm_setzero_ps();
269 fjy0 = _mm_setzero_ps();
270 fjz0 = _mm_setzero_ps();
271 fjx1 = _mm_setzero_ps();
272 fjy1 = _mm_setzero_ps();
273 fjz1 = _mm_setzero_ps();
274 fjx2 = _mm_setzero_ps();
275 fjy2 = _mm_setzero_ps();
276 fjz2 = _mm_setzero_ps();
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 /* COULOMB ELECTROSTATICS */
283 velec = _mm_mul_ps(qq00,rinv00);
284 felec = _mm_mul_ps(velec,rinvsq00);
286 /* Update potential sum for this i atom from the interaction with this j atom. */
287 velecsum = _mm_add_ps(velecsum,velec);
291 /* Update vectorial force */
292 fix0 = _mm_macc_ps(dx00,fscal,fix0);
293 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
294 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
296 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
297 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
298 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 /* COULOMB ELECTROSTATICS */
305 velec = _mm_mul_ps(qq01,rinv01);
306 felec = _mm_mul_ps(velec,rinvsq01);
308 /* Update potential sum for this i atom from the interaction with this j atom. */
309 velecsum = _mm_add_ps(velecsum,velec);
313 /* Update vectorial force */
314 fix0 = _mm_macc_ps(dx01,fscal,fix0);
315 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
316 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
318 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
319 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
320 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 /* COULOMB ELECTROSTATICS */
327 velec = _mm_mul_ps(qq02,rinv02);
328 felec = _mm_mul_ps(velec,rinvsq02);
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velecsum = _mm_add_ps(velecsum,velec);
335 /* Update vectorial force */
336 fix0 = _mm_macc_ps(dx02,fscal,fix0);
337 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
338 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
340 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
341 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
342 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
348 /* COULOMB ELECTROSTATICS */
349 velec = _mm_mul_ps(qq10,rinv10);
350 felec = _mm_mul_ps(velec,rinvsq10);
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 velecsum = _mm_add_ps(velecsum,velec);
357 /* Update vectorial force */
358 fix1 = _mm_macc_ps(dx10,fscal,fix1);
359 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
360 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
362 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
363 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
364 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 /* COULOMB ELECTROSTATICS */
371 velec = _mm_mul_ps(qq11,rinv11);
372 felec = _mm_mul_ps(velec,rinvsq11);
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(dx11,fscal,fix1);
381 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
382 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
384 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
385 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
386 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 /* COULOMB ELECTROSTATICS */
393 velec = _mm_mul_ps(qq12,rinv12);
394 felec = _mm_mul_ps(velec,rinvsq12);
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velecsum = _mm_add_ps(velecsum,velec);
401 /* Update vectorial force */
402 fix1 = _mm_macc_ps(dx12,fscal,fix1);
403 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
404 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
406 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
407 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
408 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 /* COULOMB ELECTROSTATICS */
415 velec = _mm_mul_ps(qq20,rinv20);
416 felec = _mm_mul_ps(velec,rinvsq20);
418 /* Update potential sum for this i atom from the interaction with this j atom. */
419 velecsum = _mm_add_ps(velecsum,velec);
423 /* Update vectorial force */
424 fix2 = _mm_macc_ps(dx20,fscal,fix2);
425 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
426 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
428 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
429 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
430 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
432 /**************************
433 * CALCULATE INTERACTIONS *
434 **************************/
436 /* COULOMB ELECTROSTATICS */
437 velec = _mm_mul_ps(qq21,rinv21);
438 felec = _mm_mul_ps(velec,rinvsq21);
440 /* Update potential sum for this i atom from the interaction with this j atom. */
441 velecsum = _mm_add_ps(velecsum,velec);
445 /* Update vectorial force */
446 fix2 = _mm_macc_ps(dx21,fscal,fix2);
447 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
448 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
450 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
451 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
452 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
458 /* COULOMB ELECTROSTATICS */
459 velec = _mm_mul_ps(qq22,rinv22);
460 felec = _mm_mul_ps(velec,rinvsq22);
462 /* Update potential sum for this i atom from the interaction with this j atom. */
463 velecsum = _mm_add_ps(velecsum,velec);
467 /* Update vectorial force */
468 fix2 = _mm_macc_ps(dx22,fscal,fix2);
469 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
470 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
472 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
473 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
474 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
476 fjptrA = f+j_coord_offsetA;
477 fjptrB = f+j_coord_offsetB;
478 fjptrC = f+j_coord_offsetC;
479 fjptrD = f+j_coord_offsetD;
481 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
482 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
484 /* Inner loop uses 279 flops */
490 /* Get j neighbor index, and coordinate index */
491 jnrlistA = jjnr[jidx];
492 jnrlistB = jjnr[jidx+1];
493 jnrlistC = jjnr[jidx+2];
494 jnrlistD = jjnr[jidx+3];
495 /* Sign of each element will be negative for non-real atoms.
496 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
497 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
499 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
500 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
501 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
502 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
503 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
504 j_coord_offsetA = DIM*jnrA;
505 j_coord_offsetB = DIM*jnrB;
506 j_coord_offsetC = DIM*jnrC;
507 j_coord_offsetD = DIM*jnrD;
509 /* load j atom coordinates */
510 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
511 x+j_coord_offsetC,x+j_coord_offsetD,
512 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
514 /* Calculate displacement vector */
515 dx00 = _mm_sub_ps(ix0,jx0);
516 dy00 = _mm_sub_ps(iy0,jy0);
517 dz00 = _mm_sub_ps(iz0,jz0);
518 dx01 = _mm_sub_ps(ix0,jx1);
519 dy01 = _mm_sub_ps(iy0,jy1);
520 dz01 = _mm_sub_ps(iz0,jz1);
521 dx02 = _mm_sub_ps(ix0,jx2);
522 dy02 = _mm_sub_ps(iy0,jy2);
523 dz02 = _mm_sub_ps(iz0,jz2);
524 dx10 = _mm_sub_ps(ix1,jx0);
525 dy10 = _mm_sub_ps(iy1,jy0);
526 dz10 = _mm_sub_ps(iz1,jz0);
527 dx11 = _mm_sub_ps(ix1,jx1);
528 dy11 = _mm_sub_ps(iy1,jy1);
529 dz11 = _mm_sub_ps(iz1,jz1);
530 dx12 = _mm_sub_ps(ix1,jx2);
531 dy12 = _mm_sub_ps(iy1,jy2);
532 dz12 = _mm_sub_ps(iz1,jz2);
533 dx20 = _mm_sub_ps(ix2,jx0);
534 dy20 = _mm_sub_ps(iy2,jy0);
535 dz20 = _mm_sub_ps(iz2,jz0);
536 dx21 = _mm_sub_ps(ix2,jx1);
537 dy21 = _mm_sub_ps(iy2,jy1);
538 dz21 = _mm_sub_ps(iz2,jz1);
539 dx22 = _mm_sub_ps(ix2,jx2);
540 dy22 = _mm_sub_ps(iy2,jy2);
541 dz22 = _mm_sub_ps(iz2,jz2);
543 /* Calculate squared distance and things based on it */
544 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
545 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
546 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
547 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
548 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
549 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
550 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
551 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
552 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
554 rinv00 = gmx_mm_invsqrt_ps(rsq00);
555 rinv01 = gmx_mm_invsqrt_ps(rsq01);
556 rinv02 = gmx_mm_invsqrt_ps(rsq02);
557 rinv10 = gmx_mm_invsqrt_ps(rsq10);
558 rinv11 = gmx_mm_invsqrt_ps(rsq11);
559 rinv12 = gmx_mm_invsqrt_ps(rsq12);
560 rinv20 = gmx_mm_invsqrt_ps(rsq20);
561 rinv21 = gmx_mm_invsqrt_ps(rsq21);
562 rinv22 = gmx_mm_invsqrt_ps(rsq22);
564 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
565 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
566 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
567 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
568 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
569 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
570 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
571 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
572 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
574 fjx0 = _mm_setzero_ps();
575 fjy0 = _mm_setzero_ps();
576 fjz0 = _mm_setzero_ps();
577 fjx1 = _mm_setzero_ps();
578 fjy1 = _mm_setzero_ps();
579 fjz1 = _mm_setzero_ps();
580 fjx2 = _mm_setzero_ps();
581 fjy2 = _mm_setzero_ps();
582 fjz2 = _mm_setzero_ps();
584 /**************************
585 * CALCULATE INTERACTIONS *
586 **************************/
588 /* COULOMB ELECTROSTATICS */
589 velec = _mm_mul_ps(qq00,rinv00);
590 felec = _mm_mul_ps(velec,rinvsq00);
592 /* Update potential sum for this i atom from the interaction with this j atom. */
593 velec = _mm_andnot_ps(dummy_mask,velec);
594 velecsum = _mm_add_ps(velecsum,velec);
598 fscal = _mm_andnot_ps(dummy_mask,fscal);
600 /* Update vectorial force */
601 fix0 = _mm_macc_ps(dx00,fscal,fix0);
602 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
603 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
605 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
606 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
607 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
609 /**************************
610 * CALCULATE INTERACTIONS *
611 **************************/
613 /* COULOMB ELECTROSTATICS */
614 velec = _mm_mul_ps(qq01,rinv01);
615 felec = _mm_mul_ps(velec,rinvsq01);
617 /* Update potential sum for this i atom from the interaction with this j atom. */
618 velec = _mm_andnot_ps(dummy_mask,velec);
619 velecsum = _mm_add_ps(velecsum,velec);
623 fscal = _mm_andnot_ps(dummy_mask,fscal);
625 /* Update vectorial force */
626 fix0 = _mm_macc_ps(dx01,fscal,fix0);
627 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
628 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
630 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
631 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
632 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
634 /**************************
635 * CALCULATE INTERACTIONS *
636 **************************/
638 /* COULOMB ELECTROSTATICS */
639 velec = _mm_mul_ps(qq02,rinv02);
640 felec = _mm_mul_ps(velec,rinvsq02);
642 /* Update potential sum for this i atom from the interaction with this j atom. */
643 velec = _mm_andnot_ps(dummy_mask,velec);
644 velecsum = _mm_add_ps(velecsum,velec);
648 fscal = _mm_andnot_ps(dummy_mask,fscal);
650 /* Update vectorial force */
651 fix0 = _mm_macc_ps(dx02,fscal,fix0);
652 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
653 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
655 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
656 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
657 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
659 /**************************
660 * CALCULATE INTERACTIONS *
661 **************************/
663 /* COULOMB ELECTROSTATICS */
664 velec = _mm_mul_ps(qq10,rinv10);
665 felec = _mm_mul_ps(velec,rinvsq10);
667 /* Update potential sum for this i atom from the interaction with this j atom. */
668 velec = _mm_andnot_ps(dummy_mask,velec);
669 velecsum = _mm_add_ps(velecsum,velec);
673 fscal = _mm_andnot_ps(dummy_mask,fscal);
675 /* Update vectorial force */
676 fix1 = _mm_macc_ps(dx10,fscal,fix1);
677 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
678 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
680 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
681 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
682 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
684 /**************************
685 * CALCULATE INTERACTIONS *
686 **************************/
688 /* COULOMB ELECTROSTATICS */
689 velec = _mm_mul_ps(qq11,rinv11);
690 felec = _mm_mul_ps(velec,rinvsq11);
692 /* Update potential sum for this i atom from the interaction with this j atom. */
693 velec = _mm_andnot_ps(dummy_mask,velec);
694 velecsum = _mm_add_ps(velecsum,velec);
698 fscal = _mm_andnot_ps(dummy_mask,fscal);
700 /* Update vectorial force */
701 fix1 = _mm_macc_ps(dx11,fscal,fix1);
702 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
703 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
705 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
706 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
707 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
709 /**************************
710 * CALCULATE INTERACTIONS *
711 **************************/
713 /* COULOMB ELECTROSTATICS */
714 velec = _mm_mul_ps(qq12,rinv12);
715 felec = _mm_mul_ps(velec,rinvsq12);
717 /* Update potential sum for this i atom from the interaction with this j atom. */
718 velec = _mm_andnot_ps(dummy_mask,velec);
719 velecsum = _mm_add_ps(velecsum,velec);
723 fscal = _mm_andnot_ps(dummy_mask,fscal);
725 /* Update vectorial force */
726 fix1 = _mm_macc_ps(dx12,fscal,fix1);
727 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
728 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
730 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
731 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
732 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
734 /**************************
735 * CALCULATE INTERACTIONS *
736 **************************/
738 /* COULOMB ELECTROSTATICS */
739 velec = _mm_mul_ps(qq20,rinv20);
740 felec = _mm_mul_ps(velec,rinvsq20);
742 /* Update potential sum for this i atom from the interaction with this j atom. */
743 velec = _mm_andnot_ps(dummy_mask,velec);
744 velecsum = _mm_add_ps(velecsum,velec);
748 fscal = _mm_andnot_ps(dummy_mask,fscal);
750 /* Update vectorial force */
751 fix2 = _mm_macc_ps(dx20,fscal,fix2);
752 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
753 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
755 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
756 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
757 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
759 /**************************
760 * CALCULATE INTERACTIONS *
761 **************************/
763 /* COULOMB ELECTROSTATICS */
764 velec = _mm_mul_ps(qq21,rinv21);
765 felec = _mm_mul_ps(velec,rinvsq21);
767 /* Update potential sum for this i atom from the interaction with this j atom. */
768 velec = _mm_andnot_ps(dummy_mask,velec);
769 velecsum = _mm_add_ps(velecsum,velec);
773 fscal = _mm_andnot_ps(dummy_mask,fscal);
775 /* Update vectorial force */
776 fix2 = _mm_macc_ps(dx21,fscal,fix2);
777 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
778 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
780 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
781 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
782 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
784 /**************************
785 * CALCULATE INTERACTIONS *
786 **************************/
788 /* COULOMB ELECTROSTATICS */
789 velec = _mm_mul_ps(qq22,rinv22);
790 felec = _mm_mul_ps(velec,rinvsq22);
792 /* Update potential sum for this i atom from the interaction with this j atom. */
793 velec = _mm_andnot_ps(dummy_mask,velec);
794 velecsum = _mm_add_ps(velecsum,velec);
798 fscal = _mm_andnot_ps(dummy_mask,fscal);
800 /* Update vectorial force */
801 fix2 = _mm_macc_ps(dx22,fscal,fix2);
802 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
803 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
805 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
806 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
807 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
809 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
810 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
811 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
812 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
814 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
815 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
817 /* Inner loop uses 279 flops */
820 /* End of innermost loop */
822 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
823 f+i_coord_offset,fshift+i_shift_offset);
826 /* Update potential energies */
827 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
829 /* Increment number of inner iterations */
830 inneriter += j_index_end - j_index_start;
832 /* Outer loop uses 19 flops */
835 /* Increment number of outer iterations */
838 /* Update outer/inner flops */
840 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*279);
843 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_avx_128_fma_single
844 * Electrostatics interaction: Coulomb
845 * VdW interaction: None
846 * Geometry: Water3-Water3
847 * Calculate force/pot: Force
850 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_avx_128_fma_single
851 (t_nblist * gmx_restrict nlist,
852 rvec * gmx_restrict xx,
853 rvec * gmx_restrict ff,
854 t_forcerec * gmx_restrict fr,
855 t_mdatoms * gmx_restrict mdatoms,
856 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
857 t_nrnb * gmx_restrict nrnb)
859 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
860 * just 0 for non-waters.
861 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
862 * jnr indices corresponding to data put in the four positions in the SIMD register.
864 int i_shift_offset,i_coord_offset,outeriter,inneriter;
865 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
866 int jnrA,jnrB,jnrC,jnrD;
867 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
868 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
869 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
871 real *shiftvec,*fshift,*x,*f;
872 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
874 __m128 fscal,rcutoff,rcutoff2,jidxall;
876 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
878 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
880 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
881 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
882 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
883 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
884 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
885 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
886 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
887 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
888 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
889 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
890 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
891 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
892 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
893 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
894 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
895 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
896 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
898 __m128 dummy_mask,cutoff_mask;
899 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
900 __m128 one = _mm_set1_ps(1.0);
901 __m128 two = _mm_set1_ps(2.0);
907 jindex = nlist->jindex;
909 shiftidx = nlist->shift;
911 shiftvec = fr->shift_vec[0];
912 fshift = fr->fshift[0];
913 facel = _mm_set1_ps(fr->epsfac);
914 charge = mdatoms->chargeA;
916 /* Setup water-specific parameters */
917 inr = nlist->iinr[0];
918 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
919 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
920 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
922 jq0 = _mm_set1_ps(charge[inr+0]);
923 jq1 = _mm_set1_ps(charge[inr+1]);
924 jq2 = _mm_set1_ps(charge[inr+2]);
925 qq00 = _mm_mul_ps(iq0,jq0);
926 qq01 = _mm_mul_ps(iq0,jq1);
927 qq02 = _mm_mul_ps(iq0,jq2);
928 qq10 = _mm_mul_ps(iq1,jq0);
929 qq11 = _mm_mul_ps(iq1,jq1);
930 qq12 = _mm_mul_ps(iq1,jq2);
931 qq20 = _mm_mul_ps(iq2,jq0);
932 qq21 = _mm_mul_ps(iq2,jq1);
933 qq22 = _mm_mul_ps(iq2,jq2);
935 /* Avoid stupid compiler warnings */
936 jnrA = jnrB = jnrC = jnrD = 0;
945 for(iidx=0;iidx<4*DIM;iidx++)
950 /* Start outer loop over neighborlists */
951 for(iidx=0; iidx<nri; iidx++)
953 /* Load shift vector for this list */
954 i_shift_offset = DIM*shiftidx[iidx];
956 /* Load limits for loop over neighbors */
957 j_index_start = jindex[iidx];
958 j_index_end = jindex[iidx+1];
960 /* Get outer coordinate index */
962 i_coord_offset = DIM*inr;
964 /* Load i particle coords and add shift vector */
965 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
966 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
968 fix0 = _mm_setzero_ps();
969 fiy0 = _mm_setzero_ps();
970 fiz0 = _mm_setzero_ps();
971 fix1 = _mm_setzero_ps();
972 fiy1 = _mm_setzero_ps();
973 fiz1 = _mm_setzero_ps();
974 fix2 = _mm_setzero_ps();
975 fiy2 = _mm_setzero_ps();
976 fiz2 = _mm_setzero_ps();
978 /* Start inner kernel loop */
979 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
982 /* Get j neighbor index, and coordinate index */
987 j_coord_offsetA = DIM*jnrA;
988 j_coord_offsetB = DIM*jnrB;
989 j_coord_offsetC = DIM*jnrC;
990 j_coord_offsetD = DIM*jnrD;
992 /* load j atom coordinates */
993 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
994 x+j_coord_offsetC,x+j_coord_offsetD,
995 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
997 /* Calculate displacement vector */
998 dx00 = _mm_sub_ps(ix0,jx0);
999 dy00 = _mm_sub_ps(iy0,jy0);
1000 dz00 = _mm_sub_ps(iz0,jz0);
1001 dx01 = _mm_sub_ps(ix0,jx1);
1002 dy01 = _mm_sub_ps(iy0,jy1);
1003 dz01 = _mm_sub_ps(iz0,jz1);
1004 dx02 = _mm_sub_ps(ix0,jx2);
1005 dy02 = _mm_sub_ps(iy0,jy2);
1006 dz02 = _mm_sub_ps(iz0,jz2);
1007 dx10 = _mm_sub_ps(ix1,jx0);
1008 dy10 = _mm_sub_ps(iy1,jy0);
1009 dz10 = _mm_sub_ps(iz1,jz0);
1010 dx11 = _mm_sub_ps(ix1,jx1);
1011 dy11 = _mm_sub_ps(iy1,jy1);
1012 dz11 = _mm_sub_ps(iz1,jz1);
1013 dx12 = _mm_sub_ps(ix1,jx2);
1014 dy12 = _mm_sub_ps(iy1,jy2);
1015 dz12 = _mm_sub_ps(iz1,jz2);
1016 dx20 = _mm_sub_ps(ix2,jx0);
1017 dy20 = _mm_sub_ps(iy2,jy0);
1018 dz20 = _mm_sub_ps(iz2,jz0);
1019 dx21 = _mm_sub_ps(ix2,jx1);
1020 dy21 = _mm_sub_ps(iy2,jy1);
1021 dz21 = _mm_sub_ps(iz2,jz1);
1022 dx22 = _mm_sub_ps(ix2,jx2);
1023 dy22 = _mm_sub_ps(iy2,jy2);
1024 dz22 = _mm_sub_ps(iz2,jz2);
1026 /* Calculate squared distance and things based on it */
1027 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1028 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1029 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1030 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1031 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1032 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1033 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1034 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1035 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1037 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1038 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1039 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1040 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1041 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1042 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1043 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1044 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1045 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1047 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1048 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1049 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1050 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1051 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1052 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1053 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1054 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1055 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1057 fjx0 = _mm_setzero_ps();
1058 fjy0 = _mm_setzero_ps();
1059 fjz0 = _mm_setzero_ps();
1060 fjx1 = _mm_setzero_ps();
1061 fjy1 = _mm_setzero_ps();
1062 fjz1 = _mm_setzero_ps();
1063 fjx2 = _mm_setzero_ps();
1064 fjy2 = _mm_setzero_ps();
1065 fjz2 = _mm_setzero_ps();
1067 /**************************
1068 * CALCULATE INTERACTIONS *
1069 **************************/
1071 /* COULOMB ELECTROSTATICS */
1072 velec = _mm_mul_ps(qq00,rinv00);
1073 felec = _mm_mul_ps(velec,rinvsq00);
1077 /* Update vectorial force */
1078 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1079 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1080 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1082 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1083 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1084 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1086 /**************************
1087 * CALCULATE INTERACTIONS *
1088 **************************/
1090 /* COULOMB ELECTROSTATICS */
1091 velec = _mm_mul_ps(qq01,rinv01);
1092 felec = _mm_mul_ps(velec,rinvsq01);
1096 /* Update vectorial force */
1097 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1098 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1099 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1101 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1102 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1103 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1105 /**************************
1106 * CALCULATE INTERACTIONS *
1107 **************************/
1109 /* COULOMB ELECTROSTATICS */
1110 velec = _mm_mul_ps(qq02,rinv02);
1111 felec = _mm_mul_ps(velec,rinvsq02);
1115 /* Update vectorial force */
1116 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1117 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1118 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1120 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1121 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1122 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1124 /**************************
1125 * CALCULATE INTERACTIONS *
1126 **************************/
1128 /* COULOMB ELECTROSTATICS */
1129 velec = _mm_mul_ps(qq10,rinv10);
1130 felec = _mm_mul_ps(velec,rinvsq10);
1134 /* Update vectorial force */
1135 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1136 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1137 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1139 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1140 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1141 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1143 /**************************
1144 * CALCULATE INTERACTIONS *
1145 **************************/
1147 /* COULOMB ELECTROSTATICS */
1148 velec = _mm_mul_ps(qq11,rinv11);
1149 felec = _mm_mul_ps(velec,rinvsq11);
1153 /* Update vectorial force */
1154 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1155 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1156 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1158 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1159 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1160 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1162 /**************************
1163 * CALCULATE INTERACTIONS *
1164 **************************/
1166 /* COULOMB ELECTROSTATICS */
1167 velec = _mm_mul_ps(qq12,rinv12);
1168 felec = _mm_mul_ps(velec,rinvsq12);
1172 /* Update vectorial force */
1173 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1174 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1175 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1177 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1178 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1179 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1181 /**************************
1182 * CALCULATE INTERACTIONS *
1183 **************************/
1185 /* COULOMB ELECTROSTATICS */
1186 velec = _mm_mul_ps(qq20,rinv20);
1187 felec = _mm_mul_ps(velec,rinvsq20);
1191 /* Update vectorial force */
1192 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1193 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1194 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1196 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1197 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1198 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1200 /**************************
1201 * CALCULATE INTERACTIONS *
1202 **************************/
1204 /* COULOMB ELECTROSTATICS */
1205 velec = _mm_mul_ps(qq21,rinv21);
1206 felec = _mm_mul_ps(velec,rinvsq21);
1210 /* Update vectorial force */
1211 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1212 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1213 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1215 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1216 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1217 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1219 /**************************
1220 * CALCULATE INTERACTIONS *
1221 **************************/
1223 /* COULOMB ELECTROSTATICS */
1224 velec = _mm_mul_ps(qq22,rinv22);
1225 felec = _mm_mul_ps(velec,rinvsq22);
1229 /* Update vectorial force */
1230 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1231 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1232 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1234 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1235 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1236 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1238 fjptrA = f+j_coord_offsetA;
1239 fjptrB = f+j_coord_offsetB;
1240 fjptrC = f+j_coord_offsetC;
1241 fjptrD = f+j_coord_offsetD;
1243 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1244 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1246 /* Inner loop uses 270 flops */
1249 if(jidx<j_index_end)
1252 /* Get j neighbor index, and coordinate index */
1253 jnrlistA = jjnr[jidx];
1254 jnrlistB = jjnr[jidx+1];
1255 jnrlistC = jjnr[jidx+2];
1256 jnrlistD = jjnr[jidx+3];
1257 /* Sign of each element will be negative for non-real atoms.
1258 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1259 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1261 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1262 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1263 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1264 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1265 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1266 j_coord_offsetA = DIM*jnrA;
1267 j_coord_offsetB = DIM*jnrB;
1268 j_coord_offsetC = DIM*jnrC;
1269 j_coord_offsetD = DIM*jnrD;
1271 /* load j atom coordinates */
1272 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1273 x+j_coord_offsetC,x+j_coord_offsetD,
1274 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1276 /* Calculate displacement vector */
1277 dx00 = _mm_sub_ps(ix0,jx0);
1278 dy00 = _mm_sub_ps(iy0,jy0);
1279 dz00 = _mm_sub_ps(iz0,jz0);
1280 dx01 = _mm_sub_ps(ix0,jx1);
1281 dy01 = _mm_sub_ps(iy0,jy1);
1282 dz01 = _mm_sub_ps(iz0,jz1);
1283 dx02 = _mm_sub_ps(ix0,jx2);
1284 dy02 = _mm_sub_ps(iy0,jy2);
1285 dz02 = _mm_sub_ps(iz0,jz2);
1286 dx10 = _mm_sub_ps(ix1,jx0);
1287 dy10 = _mm_sub_ps(iy1,jy0);
1288 dz10 = _mm_sub_ps(iz1,jz0);
1289 dx11 = _mm_sub_ps(ix1,jx1);
1290 dy11 = _mm_sub_ps(iy1,jy1);
1291 dz11 = _mm_sub_ps(iz1,jz1);
1292 dx12 = _mm_sub_ps(ix1,jx2);
1293 dy12 = _mm_sub_ps(iy1,jy2);
1294 dz12 = _mm_sub_ps(iz1,jz2);
1295 dx20 = _mm_sub_ps(ix2,jx0);
1296 dy20 = _mm_sub_ps(iy2,jy0);
1297 dz20 = _mm_sub_ps(iz2,jz0);
1298 dx21 = _mm_sub_ps(ix2,jx1);
1299 dy21 = _mm_sub_ps(iy2,jy1);
1300 dz21 = _mm_sub_ps(iz2,jz1);
1301 dx22 = _mm_sub_ps(ix2,jx2);
1302 dy22 = _mm_sub_ps(iy2,jy2);
1303 dz22 = _mm_sub_ps(iz2,jz2);
1305 /* Calculate squared distance and things based on it */
1306 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1307 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1308 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1309 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1310 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1311 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1312 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1313 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1314 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1316 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1317 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1318 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1319 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1320 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1321 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1322 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1323 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1324 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1326 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1327 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1328 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1329 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1330 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1331 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1332 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1333 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1334 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1336 fjx0 = _mm_setzero_ps();
1337 fjy0 = _mm_setzero_ps();
1338 fjz0 = _mm_setzero_ps();
1339 fjx1 = _mm_setzero_ps();
1340 fjy1 = _mm_setzero_ps();
1341 fjz1 = _mm_setzero_ps();
1342 fjx2 = _mm_setzero_ps();
1343 fjy2 = _mm_setzero_ps();
1344 fjz2 = _mm_setzero_ps();
1346 /**************************
1347 * CALCULATE INTERACTIONS *
1348 **************************/
1350 /* COULOMB ELECTROSTATICS */
1351 velec = _mm_mul_ps(qq00,rinv00);
1352 felec = _mm_mul_ps(velec,rinvsq00);
1356 fscal = _mm_andnot_ps(dummy_mask,fscal);
1358 /* Update vectorial force */
1359 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1360 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1361 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1363 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1364 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1365 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1367 /**************************
1368 * CALCULATE INTERACTIONS *
1369 **************************/
1371 /* COULOMB ELECTROSTATICS */
1372 velec = _mm_mul_ps(qq01,rinv01);
1373 felec = _mm_mul_ps(velec,rinvsq01);
1377 fscal = _mm_andnot_ps(dummy_mask,fscal);
1379 /* Update vectorial force */
1380 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1381 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1382 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1384 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1385 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1386 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1388 /**************************
1389 * CALCULATE INTERACTIONS *
1390 **************************/
1392 /* COULOMB ELECTROSTATICS */
1393 velec = _mm_mul_ps(qq02,rinv02);
1394 felec = _mm_mul_ps(velec,rinvsq02);
1398 fscal = _mm_andnot_ps(dummy_mask,fscal);
1400 /* Update vectorial force */
1401 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1402 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1403 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1405 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1406 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1407 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1409 /**************************
1410 * CALCULATE INTERACTIONS *
1411 **************************/
1413 /* COULOMB ELECTROSTATICS */
1414 velec = _mm_mul_ps(qq10,rinv10);
1415 felec = _mm_mul_ps(velec,rinvsq10);
1419 fscal = _mm_andnot_ps(dummy_mask,fscal);
1421 /* Update vectorial force */
1422 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1423 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1424 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1426 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1427 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1428 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1430 /**************************
1431 * CALCULATE INTERACTIONS *
1432 **************************/
1434 /* COULOMB ELECTROSTATICS */
1435 velec = _mm_mul_ps(qq11,rinv11);
1436 felec = _mm_mul_ps(velec,rinvsq11);
1440 fscal = _mm_andnot_ps(dummy_mask,fscal);
1442 /* Update vectorial force */
1443 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1444 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1445 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1447 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1448 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1449 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1451 /**************************
1452 * CALCULATE INTERACTIONS *
1453 **************************/
1455 /* COULOMB ELECTROSTATICS */
1456 velec = _mm_mul_ps(qq12,rinv12);
1457 felec = _mm_mul_ps(velec,rinvsq12);
1461 fscal = _mm_andnot_ps(dummy_mask,fscal);
1463 /* Update vectorial force */
1464 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1465 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1466 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1468 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1469 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1470 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1472 /**************************
1473 * CALCULATE INTERACTIONS *
1474 **************************/
1476 /* COULOMB ELECTROSTATICS */
1477 velec = _mm_mul_ps(qq20,rinv20);
1478 felec = _mm_mul_ps(velec,rinvsq20);
1482 fscal = _mm_andnot_ps(dummy_mask,fscal);
1484 /* Update vectorial force */
1485 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1486 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1487 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1489 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1490 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1491 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1493 /**************************
1494 * CALCULATE INTERACTIONS *
1495 **************************/
1497 /* COULOMB ELECTROSTATICS */
1498 velec = _mm_mul_ps(qq21,rinv21);
1499 felec = _mm_mul_ps(velec,rinvsq21);
1503 fscal = _mm_andnot_ps(dummy_mask,fscal);
1505 /* Update vectorial force */
1506 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1507 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1508 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1510 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1511 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1512 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1514 /**************************
1515 * CALCULATE INTERACTIONS *
1516 **************************/
1518 /* COULOMB ELECTROSTATICS */
1519 velec = _mm_mul_ps(qq22,rinv22);
1520 felec = _mm_mul_ps(velec,rinvsq22);
1524 fscal = _mm_andnot_ps(dummy_mask,fscal);
1526 /* Update vectorial force */
1527 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1528 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1529 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1531 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1532 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1533 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1535 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1536 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1537 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1538 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1540 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1541 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1543 /* Inner loop uses 270 flops */
1546 /* End of innermost loop */
1548 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1549 f+i_coord_offset,fshift+i_shift_offset);
1551 /* Increment number of inner iterations */
1552 inneriter += j_index_end - j_index_start;
1554 /* Outer loop uses 18 flops */
1557 /* Increment number of outer iterations */
1560 /* Update outer/inner flops */
1562 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);