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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 "types/simple.h"
46 #include "gromacs/math/vec.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_ElecRF_VdwNone_GeomW3W3_VF_avx_128_fma_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: None
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwNone_GeomW3W3_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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
99 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
100 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
101 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
102 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
103 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
104 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
105 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
108 __m128 dummy_mask,cutoff_mask;
109 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
110 __m128 one = _mm_set1_ps(1.0);
111 __m128 two = _mm_set1_ps(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_ps(fr->epsfac);
124 charge = mdatoms->chargeA;
125 krf = _mm_set1_ps(fr->ic->k_rf);
126 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
127 crf = _mm_set1_ps(fr->ic->c_rf);
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
132 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
133 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
135 jq0 = _mm_set1_ps(charge[inr+0]);
136 jq1 = _mm_set1_ps(charge[inr+1]);
137 jq2 = _mm_set1_ps(charge[inr+2]);
138 qq00 = _mm_mul_ps(iq0,jq0);
139 qq01 = _mm_mul_ps(iq0,jq1);
140 qq02 = _mm_mul_ps(iq0,jq2);
141 qq10 = _mm_mul_ps(iq1,jq0);
142 qq11 = _mm_mul_ps(iq1,jq1);
143 qq12 = _mm_mul_ps(iq1,jq2);
144 qq20 = _mm_mul_ps(iq2,jq0);
145 qq21 = _mm_mul_ps(iq2,jq1);
146 qq22 = _mm_mul_ps(iq2,jq2);
148 /* Avoid stupid compiler warnings */
149 jnrA = jnrB = jnrC = jnrD = 0;
158 for(iidx=0;iidx<4*DIM;iidx++)
163 /* Start outer loop over neighborlists */
164 for(iidx=0; iidx<nri; iidx++)
166 /* Load shift vector for this list */
167 i_shift_offset = DIM*shiftidx[iidx];
169 /* Load limits for loop over neighbors */
170 j_index_start = jindex[iidx];
171 j_index_end = jindex[iidx+1];
173 /* Get outer coordinate index */
175 i_coord_offset = DIM*inr;
177 /* Load i particle coords and add shift vector */
178 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
179 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
181 fix0 = _mm_setzero_ps();
182 fiy0 = _mm_setzero_ps();
183 fiz0 = _mm_setzero_ps();
184 fix1 = _mm_setzero_ps();
185 fiy1 = _mm_setzero_ps();
186 fiz1 = _mm_setzero_ps();
187 fix2 = _mm_setzero_ps();
188 fiy2 = _mm_setzero_ps();
189 fiz2 = _mm_setzero_ps();
191 /* Reset potential sums */
192 velecsum = _mm_setzero_ps();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
198 /* Get j neighbor index, and coordinate index */
203 j_coord_offsetA = DIM*jnrA;
204 j_coord_offsetB = DIM*jnrB;
205 j_coord_offsetC = DIM*jnrC;
206 j_coord_offsetD = DIM*jnrD;
208 /* load j atom coordinates */
209 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
210 x+j_coord_offsetC,x+j_coord_offsetD,
211 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
213 /* Calculate displacement vector */
214 dx00 = _mm_sub_ps(ix0,jx0);
215 dy00 = _mm_sub_ps(iy0,jy0);
216 dz00 = _mm_sub_ps(iz0,jz0);
217 dx01 = _mm_sub_ps(ix0,jx1);
218 dy01 = _mm_sub_ps(iy0,jy1);
219 dz01 = _mm_sub_ps(iz0,jz1);
220 dx02 = _mm_sub_ps(ix0,jx2);
221 dy02 = _mm_sub_ps(iy0,jy2);
222 dz02 = _mm_sub_ps(iz0,jz2);
223 dx10 = _mm_sub_ps(ix1,jx0);
224 dy10 = _mm_sub_ps(iy1,jy0);
225 dz10 = _mm_sub_ps(iz1,jz0);
226 dx11 = _mm_sub_ps(ix1,jx1);
227 dy11 = _mm_sub_ps(iy1,jy1);
228 dz11 = _mm_sub_ps(iz1,jz1);
229 dx12 = _mm_sub_ps(ix1,jx2);
230 dy12 = _mm_sub_ps(iy1,jy2);
231 dz12 = _mm_sub_ps(iz1,jz2);
232 dx20 = _mm_sub_ps(ix2,jx0);
233 dy20 = _mm_sub_ps(iy2,jy0);
234 dz20 = _mm_sub_ps(iz2,jz0);
235 dx21 = _mm_sub_ps(ix2,jx1);
236 dy21 = _mm_sub_ps(iy2,jy1);
237 dz21 = _mm_sub_ps(iz2,jz1);
238 dx22 = _mm_sub_ps(ix2,jx2);
239 dy22 = _mm_sub_ps(iy2,jy2);
240 dz22 = _mm_sub_ps(iz2,jz2);
242 /* Calculate squared distance and things based on it */
243 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
244 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
245 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
246 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
247 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
248 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
249 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
250 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
251 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
253 rinv00 = gmx_mm_invsqrt_ps(rsq00);
254 rinv01 = gmx_mm_invsqrt_ps(rsq01);
255 rinv02 = gmx_mm_invsqrt_ps(rsq02);
256 rinv10 = gmx_mm_invsqrt_ps(rsq10);
257 rinv11 = gmx_mm_invsqrt_ps(rsq11);
258 rinv12 = gmx_mm_invsqrt_ps(rsq12);
259 rinv20 = gmx_mm_invsqrt_ps(rsq20);
260 rinv21 = gmx_mm_invsqrt_ps(rsq21);
261 rinv22 = gmx_mm_invsqrt_ps(rsq22);
263 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
264 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
265 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
266 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
267 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
268 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
269 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
270 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
271 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
273 fjx0 = _mm_setzero_ps();
274 fjy0 = _mm_setzero_ps();
275 fjz0 = _mm_setzero_ps();
276 fjx1 = _mm_setzero_ps();
277 fjy1 = _mm_setzero_ps();
278 fjz1 = _mm_setzero_ps();
279 fjx2 = _mm_setzero_ps();
280 fjy2 = _mm_setzero_ps();
281 fjz2 = _mm_setzero_ps();
283 /**************************
284 * CALCULATE INTERACTIONS *
285 **************************/
287 /* REACTION-FIELD ELECTROSTATICS */
288 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
289 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
291 /* Update potential sum for this i atom from the interaction with this j atom. */
292 velecsum = _mm_add_ps(velecsum,velec);
296 /* Update vectorial force */
297 fix0 = _mm_macc_ps(dx00,fscal,fix0);
298 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
299 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
301 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
302 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
303 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 /* REACTION-FIELD ELECTROSTATICS */
310 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
311 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
313 /* Update potential sum for this i atom from the interaction with this j atom. */
314 velecsum = _mm_add_ps(velecsum,velec);
318 /* Update vectorial force */
319 fix0 = _mm_macc_ps(dx01,fscal,fix0);
320 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
321 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
323 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
324 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
325 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
327 /**************************
328 * CALCULATE INTERACTIONS *
329 **************************/
331 /* REACTION-FIELD ELECTROSTATICS */
332 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
333 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 velecsum = _mm_add_ps(velecsum,velec);
340 /* Update vectorial force */
341 fix0 = _mm_macc_ps(dx02,fscal,fix0);
342 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
343 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
345 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
346 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
347 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 /* REACTION-FIELD ELECTROSTATICS */
354 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
355 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 velecsum = _mm_add_ps(velecsum,velec);
362 /* Update vectorial force */
363 fix1 = _mm_macc_ps(dx10,fscal,fix1);
364 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
365 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
367 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
368 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
369 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 /* REACTION-FIELD ELECTROSTATICS */
376 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
377 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velecsum = _mm_add_ps(velecsum,velec);
384 /* Update vectorial force */
385 fix1 = _mm_macc_ps(dx11,fscal,fix1);
386 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
387 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
389 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
390 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
391 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
397 /* REACTION-FIELD ELECTROSTATICS */
398 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
399 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
401 /* Update potential sum for this i atom from the interaction with this j atom. */
402 velecsum = _mm_add_ps(velecsum,velec);
406 /* Update vectorial force */
407 fix1 = _mm_macc_ps(dx12,fscal,fix1);
408 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
409 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
411 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
412 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
413 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
415 /**************************
416 * CALCULATE INTERACTIONS *
417 **************************/
419 /* REACTION-FIELD ELECTROSTATICS */
420 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
421 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
423 /* Update potential sum for this i atom from the interaction with this j atom. */
424 velecsum = _mm_add_ps(velecsum,velec);
428 /* Update vectorial force */
429 fix2 = _mm_macc_ps(dx20,fscal,fix2);
430 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
431 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
433 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
434 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
435 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
437 /**************************
438 * CALCULATE INTERACTIONS *
439 **************************/
441 /* REACTION-FIELD ELECTROSTATICS */
442 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
443 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velecsum = _mm_add_ps(velecsum,velec);
450 /* Update vectorial force */
451 fix2 = _mm_macc_ps(dx21,fscal,fix2);
452 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
453 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
455 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
456 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
457 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
463 /* REACTION-FIELD ELECTROSTATICS */
464 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
465 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
467 /* Update potential sum for this i atom from the interaction with this j atom. */
468 velecsum = _mm_add_ps(velecsum,velec);
472 /* Update vectorial force */
473 fix2 = _mm_macc_ps(dx22,fscal,fix2);
474 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
475 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
477 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
478 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
479 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
481 fjptrA = f+j_coord_offsetA;
482 fjptrB = f+j_coord_offsetB;
483 fjptrC = f+j_coord_offsetC;
484 fjptrD = f+j_coord_offsetD;
486 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
487 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
489 /* Inner loop uses 315 flops */
495 /* Get j neighbor index, and coordinate index */
496 jnrlistA = jjnr[jidx];
497 jnrlistB = jjnr[jidx+1];
498 jnrlistC = jjnr[jidx+2];
499 jnrlistD = jjnr[jidx+3];
500 /* Sign of each element will be negative for non-real atoms.
501 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
502 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
504 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
505 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
506 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
507 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
508 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
509 j_coord_offsetA = DIM*jnrA;
510 j_coord_offsetB = DIM*jnrB;
511 j_coord_offsetC = DIM*jnrC;
512 j_coord_offsetD = DIM*jnrD;
514 /* load j atom coordinates */
515 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
516 x+j_coord_offsetC,x+j_coord_offsetD,
517 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
519 /* Calculate displacement vector */
520 dx00 = _mm_sub_ps(ix0,jx0);
521 dy00 = _mm_sub_ps(iy0,jy0);
522 dz00 = _mm_sub_ps(iz0,jz0);
523 dx01 = _mm_sub_ps(ix0,jx1);
524 dy01 = _mm_sub_ps(iy0,jy1);
525 dz01 = _mm_sub_ps(iz0,jz1);
526 dx02 = _mm_sub_ps(ix0,jx2);
527 dy02 = _mm_sub_ps(iy0,jy2);
528 dz02 = _mm_sub_ps(iz0,jz2);
529 dx10 = _mm_sub_ps(ix1,jx0);
530 dy10 = _mm_sub_ps(iy1,jy0);
531 dz10 = _mm_sub_ps(iz1,jz0);
532 dx11 = _mm_sub_ps(ix1,jx1);
533 dy11 = _mm_sub_ps(iy1,jy1);
534 dz11 = _mm_sub_ps(iz1,jz1);
535 dx12 = _mm_sub_ps(ix1,jx2);
536 dy12 = _mm_sub_ps(iy1,jy2);
537 dz12 = _mm_sub_ps(iz1,jz2);
538 dx20 = _mm_sub_ps(ix2,jx0);
539 dy20 = _mm_sub_ps(iy2,jy0);
540 dz20 = _mm_sub_ps(iz2,jz0);
541 dx21 = _mm_sub_ps(ix2,jx1);
542 dy21 = _mm_sub_ps(iy2,jy1);
543 dz21 = _mm_sub_ps(iz2,jz1);
544 dx22 = _mm_sub_ps(ix2,jx2);
545 dy22 = _mm_sub_ps(iy2,jy2);
546 dz22 = _mm_sub_ps(iz2,jz2);
548 /* Calculate squared distance and things based on it */
549 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
550 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
551 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
552 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
553 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
554 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
555 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
556 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
557 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
559 rinv00 = gmx_mm_invsqrt_ps(rsq00);
560 rinv01 = gmx_mm_invsqrt_ps(rsq01);
561 rinv02 = gmx_mm_invsqrt_ps(rsq02);
562 rinv10 = gmx_mm_invsqrt_ps(rsq10);
563 rinv11 = gmx_mm_invsqrt_ps(rsq11);
564 rinv12 = gmx_mm_invsqrt_ps(rsq12);
565 rinv20 = gmx_mm_invsqrt_ps(rsq20);
566 rinv21 = gmx_mm_invsqrt_ps(rsq21);
567 rinv22 = gmx_mm_invsqrt_ps(rsq22);
569 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
570 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
571 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
572 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
573 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
574 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
575 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
576 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
577 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
579 fjx0 = _mm_setzero_ps();
580 fjy0 = _mm_setzero_ps();
581 fjz0 = _mm_setzero_ps();
582 fjx1 = _mm_setzero_ps();
583 fjy1 = _mm_setzero_ps();
584 fjz1 = _mm_setzero_ps();
585 fjx2 = _mm_setzero_ps();
586 fjy2 = _mm_setzero_ps();
587 fjz2 = _mm_setzero_ps();
589 /**************************
590 * CALCULATE INTERACTIONS *
591 **************************/
593 /* REACTION-FIELD ELECTROSTATICS */
594 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
595 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
597 /* Update potential sum for this i atom from the interaction with this j atom. */
598 velec = _mm_andnot_ps(dummy_mask,velec);
599 velecsum = _mm_add_ps(velecsum,velec);
603 fscal = _mm_andnot_ps(dummy_mask,fscal);
605 /* Update vectorial force */
606 fix0 = _mm_macc_ps(dx00,fscal,fix0);
607 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
608 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
610 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
611 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
612 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
614 /**************************
615 * CALCULATE INTERACTIONS *
616 **************************/
618 /* REACTION-FIELD ELECTROSTATICS */
619 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
620 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
622 /* Update potential sum for this i atom from the interaction with this j atom. */
623 velec = _mm_andnot_ps(dummy_mask,velec);
624 velecsum = _mm_add_ps(velecsum,velec);
628 fscal = _mm_andnot_ps(dummy_mask,fscal);
630 /* Update vectorial force */
631 fix0 = _mm_macc_ps(dx01,fscal,fix0);
632 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
633 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
635 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
636 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
637 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
639 /**************************
640 * CALCULATE INTERACTIONS *
641 **************************/
643 /* REACTION-FIELD ELECTROSTATICS */
644 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
645 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
647 /* Update potential sum for this i atom from the interaction with this j atom. */
648 velec = _mm_andnot_ps(dummy_mask,velec);
649 velecsum = _mm_add_ps(velecsum,velec);
653 fscal = _mm_andnot_ps(dummy_mask,fscal);
655 /* Update vectorial force */
656 fix0 = _mm_macc_ps(dx02,fscal,fix0);
657 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
658 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
660 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
661 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
662 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
664 /**************************
665 * CALCULATE INTERACTIONS *
666 **************************/
668 /* REACTION-FIELD ELECTROSTATICS */
669 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
670 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
672 /* Update potential sum for this i atom from the interaction with this j atom. */
673 velec = _mm_andnot_ps(dummy_mask,velec);
674 velecsum = _mm_add_ps(velecsum,velec);
678 fscal = _mm_andnot_ps(dummy_mask,fscal);
680 /* Update vectorial force */
681 fix1 = _mm_macc_ps(dx10,fscal,fix1);
682 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
683 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
685 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
686 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
687 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
689 /**************************
690 * CALCULATE INTERACTIONS *
691 **************************/
693 /* REACTION-FIELD ELECTROSTATICS */
694 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
695 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
697 /* Update potential sum for this i atom from the interaction with this j atom. */
698 velec = _mm_andnot_ps(dummy_mask,velec);
699 velecsum = _mm_add_ps(velecsum,velec);
703 fscal = _mm_andnot_ps(dummy_mask,fscal);
705 /* Update vectorial force */
706 fix1 = _mm_macc_ps(dx11,fscal,fix1);
707 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
708 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
710 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
711 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
712 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
714 /**************************
715 * CALCULATE INTERACTIONS *
716 **************************/
718 /* REACTION-FIELD ELECTROSTATICS */
719 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
720 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
722 /* Update potential sum for this i atom from the interaction with this j atom. */
723 velec = _mm_andnot_ps(dummy_mask,velec);
724 velecsum = _mm_add_ps(velecsum,velec);
728 fscal = _mm_andnot_ps(dummy_mask,fscal);
730 /* Update vectorial force */
731 fix1 = _mm_macc_ps(dx12,fscal,fix1);
732 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
733 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
735 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
736 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
737 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
739 /**************************
740 * CALCULATE INTERACTIONS *
741 **************************/
743 /* REACTION-FIELD ELECTROSTATICS */
744 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
745 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
747 /* Update potential sum for this i atom from the interaction with this j atom. */
748 velec = _mm_andnot_ps(dummy_mask,velec);
749 velecsum = _mm_add_ps(velecsum,velec);
753 fscal = _mm_andnot_ps(dummy_mask,fscal);
755 /* Update vectorial force */
756 fix2 = _mm_macc_ps(dx20,fscal,fix2);
757 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
758 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
760 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
761 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
762 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
764 /**************************
765 * CALCULATE INTERACTIONS *
766 **************************/
768 /* REACTION-FIELD ELECTROSTATICS */
769 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
770 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
772 /* Update potential sum for this i atom from the interaction with this j atom. */
773 velec = _mm_andnot_ps(dummy_mask,velec);
774 velecsum = _mm_add_ps(velecsum,velec);
778 fscal = _mm_andnot_ps(dummy_mask,fscal);
780 /* Update vectorial force */
781 fix2 = _mm_macc_ps(dx21,fscal,fix2);
782 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
783 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
785 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
786 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
787 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 /* REACTION-FIELD ELECTROSTATICS */
794 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
795 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
797 /* Update potential sum for this i atom from the interaction with this j atom. */
798 velec = _mm_andnot_ps(dummy_mask,velec);
799 velecsum = _mm_add_ps(velecsum,velec);
803 fscal = _mm_andnot_ps(dummy_mask,fscal);
805 /* Update vectorial force */
806 fix2 = _mm_macc_ps(dx22,fscal,fix2);
807 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
808 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
810 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
811 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
812 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
814 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
815 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
816 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
817 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
819 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
820 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
822 /* Inner loop uses 315 flops */
825 /* End of innermost loop */
827 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
828 f+i_coord_offset,fshift+i_shift_offset);
831 /* Update potential energies */
832 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
834 /* Increment number of inner iterations */
835 inneriter += j_index_end - j_index_start;
837 /* Outer loop uses 19 flops */
840 /* Increment number of outer iterations */
843 /* Update outer/inner flops */
845 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*315);
848 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_F_avx_128_fma_single
849 * Electrostatics interaction: ReactionField
850 * VdW interaction: None
851 * Geometry: Water3-Water3
852 * Calculate force/pot: Force
855 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_avx_128_fma_single
856 (t_nblist * gmx_restrict nlist,
857 rvec * gmx_restrict xx,
858 rvec * gmx_restrict ff,
859 t_forcerec * gmx_restrict fr,
860 t_mdatoms * gmx_restrict mdatoms,
861 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
862 t_nrnb * gmx_restrict nrnb)
864 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
865 * just 0 for non-waters.
866 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
867 * jnr indices corresponding to data put in the four positions in the SIMD register.
869 int i_shift_offset,i_coord_offset,outeriter,inneriter;
870 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
871 int jnrA,jnrB,jnrC,jnrD;
872 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
873 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
874 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
876 real *shiftvec,*fshift,*x,*f;
877 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
879 __m128 fscal,rcutoff,rcutoff2,jidxall;
881 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
883 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
885 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
886 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
887 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
888 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
889 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
890 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
891 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
892 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
893 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
894 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
895 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
896 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
897 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
898 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
899 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
900 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
901 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
903 __m128 dummy_mask,cutoff_mask;
904 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
905 __m128 one = _mm_set1_ps(1.0);
906 __m128 two = _mm_set1_ps(2.0);
912 jindex = nlist->jindex;
914 shiftidx = nlist->shift;
916 shiftvec = fr->shift_vec[0];
917 fshift = fr->fshift[0];
918 facel = _mm_set1_ps(fr->epsfac);
919 charge = mdatoms->chargeA;
920 krf = _mm_set1_ps(fr->ic->k_rf);
921 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
922 crf = _mm_set1_ps(fr->ic->c_rf);
924 /* Setup water-specific parameters */
925 inr = nlist->iinr[0];
926 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
927 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
928 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
930 jq0 = _mm_set1_ps(charge[inr+0]);
931 jq1 = _mm_set1_ps(charge[inr+1]);
932 jq2 = _mm_set1_ps(charge[inr+2]);
933 qq00 = _mm_mul_ps(iq0,jq0);
934 qq01 = _mm_mul_ps(iq0,jq1);
935 qq02 = _mm_mul_ps(iq0,jq2);
936 qq10 = _mm_mul_ps(iq1,jq0);
937 qq11 = _mm_mul_ps(iq1,jq1);
938 qq12 = _mm_mul_ps(iq1,jq2);
939 qq20 = _mm_mul_ps(iq2,jq0);
940 qq21 = _mm_mul_ps(iq2,jq1);
941 qq22 = _mm_mul_ps(iq2,jq2);
943 /* Avoid stupid compiler warnings */
944 jnrA = jnrB = jnrC = jnrD = 0;
953 for(iidx=0;iidx<4*DIM;iidx++)
958 /* Start outer loop over neighborlists */
959 for(iidx=0; iidx<nri; iidx++)
961 /* Load shift vector for this list */
962 i_shift_offset = DIM*shiftidx[iidx];
964 /* Load limits for loop over neighbors */
965 j_index_start = jindex[iidx];
966 j_index_end = jindex[iidx+1];
968 /* Get outer coordinate index */
970 i_coord_offset = DIM*inr;
972 /* Load i particle coords and add shift vector */
973 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
974 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
976 fix0 = _mm_setzero_ps();
977 fiy0 = _mm_setzero_ps();
978 fiz0 = _mm_setzero_ps();
979 fix1 = _mm_setzero_ps();
980 fiy1 = _mm_setzero_ps();
981 fiz1 = _mm_setzero_ps();
982 fix2 = _mm_setzero_ps();
983 fiy2 = _mm_setzero_ps();
984 fiz2 = _mm_setzero_ps();
986 /* Start inner kernel loop */
987 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
990 /* Get j neighbor index, and coordinate index */
995 j_coord_offsetA = DIM*jnrA;
996 j_coord_offsetB = DIM*jnrB;
997 j_coord_offsetC = DIM*jnrC;
998 j_coord_offsetD = DIM*jnrD;
1000 /* load j atom coordinates */
1001 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1002 x+j_coord_offsetC,x+j_coord_offsetD,
1003 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1005 /* Calculate displacement vector */
1006 dx00 = _mm_sub_ps(ix0,jx0);
1007 dy00 = _mm_sub_ps(iy0,jy0);
1008 dz00 = _mm_sub_ps(iz0,jz0);
1009 dx01 = _mm_sub_ps(ix0,jx1);
1010 dy01 = _mm_sub_ps(iy0,jy1);
1011 dz01 = _mm_sub_ps(iz0,jz1);
1012 dx02 = _mm_sub_ps(ix0,jx2);
1013 dy02 = _mm_sub_ps(iy0,jy2);
1014 dz02 = _mm_sub_ps(iz0,jz2);
1015 dx10 = _mm_sub_ps(ix1,jx0);
1016 dy10 = _mm_sub_ps(iy1,jy0);
1017 dz10 = _mm_sub_ps(iz1,jz0);
1018 dx11 = _mm_sub_ps(ix1,jx1);
1019 dy11 = _mm_sub_ps(iy1,jy1);
1020 dz11 = _mm_sub_ps(iz1,jz1);
1021 dx12 = _mm_sub_ps(ix1,jx2);
1022 dy12 = _mm_sub_ps(iy1,jy2);
1023 dz12 = _mm_sub_ps(iz1,jz2);
1024 dx20 = _mm_sub_ps(ix2,jx0);
1025 dy20 = _mm_sub_ps(iy2,jy0);
1026 dz20 = _mm_sub_ps(iz2,jz0);
1027 dx21 = _mm_sub_ps(ix2,jx1);
1028 dy21 = _mm_sub_ps(iy2,jy1);
1029 dz21 = _mm_sub_ps(iz2,jz1);
1030 dx22 = _mm_sub_ps(ix2,jx2);
1031 dy22 = _mm_sub_ps(iy2,jy2);
1032 dz22 = _mm_sub_ps(iz2,jz2);
1034 /* Calculate squared distance and things based on it */
1035 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1036 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1037 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1038 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1039 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1040 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1041 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1042 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1043 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1045 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1046 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1047 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1048 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1049 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1050 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1051 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1052 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1053 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1055 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1056 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1057 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1058 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1059 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1060 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1061 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1062 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1063 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1065 fjx0 = _mm_setzero_ps();
1066 fjy0 = _mm_setzero_ps();
1067 fjz0 = _mm_setzero_ps();
1068 fjx1 = _mm_setzero_ps();
1069 fjy1 = _mm_setzero_ps();
1070 fjz1 = _mm_setzero_ps();
1071 fjx2 = _mm_setzero_ps();
1072 fjy2 = _mm_setzero_ps();
1073 fjz2 = _mm_setzero_ps();
1075 /**************************
1076 * CALCULATE INTERACTIONS *
1077 **************************/
1079 /* REACTION-FIELD ELECTROSTATICS */
1080 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1084 /* Update vectorial force */
1085 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1086 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1087 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1089 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1090 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1091 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1093 /**************************
1094 * CALCULATE INTERACTIONS *
1095 **************************/
1097 /* REACTION-FIELD ELECTROSTATICS */
1098 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1102 /* Update vectorial force */
1103 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1104 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1105 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1107 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1108 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1109 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1111 /**************************
1112 * CALCULATE INTERACTIONS *
1113 **************************/
1115 /* REACTION-FIELD ELECTROSTATICS */
1116 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1120 /* Update vectorial force */
1121 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1122 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1123 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1125 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1126 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1127 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1129 /**************************
1130 * CALCULATE INTERACTIONS *
1131 **************************/
1133 /* REACTION-FIELD ELECTROSTATICS */
1134 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1138 /* Update vectorial force */
1139 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1140 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1141 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1143 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1144 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1145 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1147 /**************************
1148 * CALCULATE INTERACTIONS *
1149 **************************/
1151 /* REACTION-FIELD ELECTROSTATICS */
1152 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1156 /* Update vectorial force */
1157 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1158 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1159 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1161 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1162 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1163 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1165 /**************************
1166 * CALCULATE INTERACTIONS *
1167 **************************/
1169 /* REACTION-FIELD ELECTROSTATICS */
1170 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1174 /* Update vectorial force */
1175 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1176 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1177 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1179 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1180 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1181 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1183 /**************************
1184 * CALCULATE INTERACTIONS *
1185 **************************/
1187 /* REACTION-FIELD ELECTROSTATICS */
1188 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1192 /* Update vectorial force */
1193 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1194 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1195 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1197 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1198 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1199 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1201 /**************************
1202 * CALCULATE INTERACTIONS *
1203 **************************/
1205 /* REACTION-FIELD ELECTROSTATICS */
1206 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
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 /* REACTION-FIELD ELECTROSTATICS */
1224 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1228 /* Update vectorial force */
1229 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1230 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1231 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1233 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1234 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1235 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1237 fjptrA = f+j_coord_offsetA;
1238 fjptrB = f+j_coord_offsetB;
1239 fjptrC = f+j_coord_offsetC;
1240 fjptrD = f+j_coord_offsetD;
1242 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1243 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1245 /* Inner loop uses 270 flops */
1248 if(jidx<j_index_end)
1251 /* Get j neighbor index, and coordinate index */
1252 jnrlistA = jjnr[jidx];
1253 jnrlistB = jjnr[jidx+1];
1254 jnrlistC = jjnr[jidx+2];
1255 jnrlistD = jjnr[jidx+3];
1256 /* Sign of each element will be negative for non-real atoms.
1257 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1258 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1260 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1261 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1262 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1263 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1264 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1265 j_coord_offsetA = DIM*jnrA;
1266 j_coord_offsetB = DIM*jnrB;
1267 j_coord_offsetC = DIM*jnrC;
1268 j_coord_offsetD = DIM*jnrD;
1270 /* load j atom coordinates */
1271 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1272 x+j_coord_offsetC,x+j_coord_offsetD,
1273 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1275 /* Calculate displacement vector */
1276 dx00 = _mm_sub_ps(ix0,jx0);
1277 dy00 = _mm_sub_ps(iy0,jy0);
1278 dz00 = _mm_sub_ps(iz0,jz0);
1279 dx01 = _mm_sub_ps(ix0,jx1);
1280 dy01 = _mm_sub_ps(iy0,jy1);
1281 dz01 = _mm_sub_ps(iz0,jz1);
1282 dx02 = _mm_sub_ps(ix0,jx2);
1283 dy02 = _mm_sub_ps(iy0,jy2);
1284 dz02 = _mm_sub_ps(iz0,jz2);
1285 dx10 = _mm_sub_ps(ix1,jx0);
1286 dy10 = _mm_sub_ps(iy1,jy0);
1287 dz10 = _mm_sub_ps(iz1,jz0);
1288 dx11 = _mm_sub_ps(ix1,jx1);
1289 dy11 = _mm_sub_ps(iy1,jy1);
1290 dz11 = _mm_sub_ps(iz1,jz1);
1291 dx12 = _mm_sub_ps(ix1,jx2);
1292 dy12 = _mm_sub_ps(iy1,jy2);
1293 dz12 = _mm_sub_ps(iz1,jz2);
1294 dx20 = _mm_sub_ps(ix2,jx0);
1295 dy20 = _mm_sub_ps(iy2,jy0);
1296 dz20 = _mm_sub_ps(iz2,jz0);
1297 dx21 = _mm_sub_ps(ix2,jx1);
1298 dy21 = _mm_sub_ps(iy2,jy1);
1299 dz21 = _mm_sub_ps(iz2,jz1);
1300 dx22 = _mm_sub_ps(ix2,jx2);
1301 dy22 = _mm_sub_ps(iy2,jy2);
1302 dz22 = _mm_sub_ps(iz2,jz2);
1304 /* Calculate squared distance and things based on it */
1305 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1306 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1307 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1308 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1309 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1310 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1311 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1312 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1313 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1315 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1316 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1317 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1318 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1319 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1320 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1321 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1322 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1323 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1325 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1326 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1327 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1328 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1329 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1330 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1331 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1332 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1333 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1335 fjx0 = _mm_setzero_ps();
1336 fjy0 = _mm_setzero_ps();
1337 fjz0 = _mm_setzero_ps();
1338 fjx1 = _mm_setzero_ps();
1339 fjy1 = _mm_setzero_ps();
1340 fjz1 = _mm_setzero_ps();
1341 fjx2 = _mm_setzero_ps();
1342 fjy2 = _mm_setzero_ps();
1343 fjz2 = _mm_setzero_ps();
1345 /**************************
1346 * CALCULATE INTERACTIONS *
1347 **************************/
1349 /* REACTION-FIELD ELECTROSTATICS */
1350 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1354 fscal = _mm_andnot_ps(dummy_mask,fscal);
1356 /* Update vectorial force */
1357 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1358 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1359 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1361 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1362 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1363 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1365 /**************************
1366 * CALCULATE INTERACTIONS *
1367 **************************/
1369 /* REACTION-FIELD ELECTROSTATICS */
1370 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1374 fscal = _mm_andnot_ps(dummy_mask,fscal);
1376 /* Update vectorial force */
1377 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1378 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1379 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1381 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1382 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1383 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1385 /**************************
1386 * CALCULATE INTERACTIONS *
1387 **************************/
1389 /* REACTION-FIELD ELECTROSTATICS */
1390 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1394 fscal = _mm_andnot_ps(dummy_mask,fscal);
1396 /* Update vectorial force */
1397 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1398 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1399 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1401 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1402 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1403 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1405 /**************************
1406 * CALCULATE INTERACTIONS *
1407 **************************/
1409 /* REACTION-FIELD ELECTROSTATICS */
1410 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1414 fscal = _mm_andnot_ps(dummy_mask,fscal);
1416 /* Update vectorial force */
1417 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1418 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1419 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1421 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1422 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1423 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1425 /**************************
1426 * CALCULATE INTERACTIONS *
1427 **************************/
1429 /* REACTION-FIELD ELECTROSTATICS */
1430 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1434 fscal = _mm_andnot_ps(dummy_mask,fscal);
1436 /* Update vectorial force */
1437 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1438 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1439 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1441 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1442 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1443 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1445 /**************************
1446 * CALCULATE INTERACTIONS *
1447 **************************/
1449 /* REACTION-FIELD ELECTROSTATICS */
1450 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1454 fscal = _mm_andnot_ps(dummy_mask,fscal);
1456 /* Update vectorial force */
1457 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1458 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1459 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1461 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1462 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1463 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1465 /**************************
1466 * CALCULATE INTERACTIONS *
1467 **************************/
1469 /* REACTION-FIELD ELECTROSTATICS */
1470 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1474 fscal = _mm_andnot_ps(dummy_mask,fscal);
1476 /* Update vectorial force */
1477 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1478 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1479 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1481 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1482 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1483 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1485 /**************************
1486 * CALCULATE INTERACTIONS *
1487 **************************/
1489 /* REACTION-FIELD ELECTROSTATICS */
1490 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1494 fscal = _mm_andnot_ps(dummy_mask,fscal);
1496 /* Update vectorial force */
1497 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1498 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1499 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1501 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1502 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1503 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1505 /**************************
1506 * CALCULATE INTERACTIONS *
1507 **************************/
1509 /* REACTION-FIELD ELECTROSTATICS */
1510 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1514 fscal = _mm_andnot_ps(dummy_mask,fscal);
1516 /* Update vectorial force */
1517 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1518 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1519 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1521 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1522 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1523 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1525 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1526 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1527 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1528 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1530 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1531 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1533 /* Inner loop uses 270 flops */
1536 /* End of innermost loop */
1538 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1539 f+i_coord_offset,fshift+i_shift_offset);
1541 /* Increment number of inner iterations */
1542 inneriter += j_index_end - j_index_start;
1544 /* Outer loop uses 18 flops */
1547 /* Increment number of outer iterations */
1550 /* Update outer/inner flops */
1552 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);