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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_ElecRF_VdwNone_GeomW4W4_VF_avx_128_fma_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: None
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_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;
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 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
132 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
133 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
135 jq1 = _mm_set1_ps(charge[inr+1]);
136 jq2 = _mm_set1_ps(charge[inr+2]);
137 jq3 = _mm_set1_ps(charge[inr+3]);
138 qq11 = _mm_mul_ps(iq1,jq1);
139 qq12 = _mm_mul_ps(iq1,jq2);
140 qq13 = _mm_mul_ps(iq1,jq3);
141 qq21 = _mm_mul_ps(iq2,jq1);
142 qq22 = _mm_mul_ps(iq2,jq2);
143 qq23 = _mm_mul_ps(iq2,jq3);
144 qq31 = _mm_mul_ps(iq3,jq1);
145 qq32 = _mm_mul_ps(iq3,jq2);
146 qq33 = _mm_mul_ps(iq3,jq3);
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+DIM,
179 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
181 fix1 = _mm_setzero_ps();
182 fiy1 = _mm_setzero_ps();
183 fiz1 = _mm_setzero_ps();
184 fix2 = _mm_setzero_ps();
185 fiy2 = _mm_setzero_ps();
186 fiz2 = _mm_setzero_ps();
187 fix3 = _mm_setzero_ps();
188 fiy3 = _mm_setzero_ps();
189 fiz3 = _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+DIM,x+j_coord_offsetB+DIM,
210 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
211 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
213 /* Calculate displacement vector */
214 dx11 = _mm_sub_ps(ix1,jx1);
215 dy11 = _mm_sub_ps(iy1,jy1);
216 dz11 = _mm_sub_ps(iz1,jz1);
217 dx12 = _mm_sub_ps(ix1,jx2);
218 dy12 = _mm_sub_ps(iy1,jy2);
219 dz12 = _mm_sub_ps(iz1,jz2);
220 dx13 = _mm_sub_ps(ix1,jx3);
221 dy13 = _mm_sub_ps(iy1,jy3);
222 dz13 = _mm_sub_ps(iz1,jz3);
223 dx21 = _mm_sub_ps(ix2,jx1);
224 dy21 = _mm_sub_ps(iy2,jy1);
225 dz21 = _mm_sub_ps(iz2,jz1);
226 dx22 = _mm_sub_ps(ix2,jx2);
227 dy22 = _mm_sub_ps(iy2,jy2);
228 dz22 = _mm_sub_ps(iz2,jz2);
229 dx23 = _mm_sub_ps(ix2,jx3);
230 dy23 = _mm_sub_ps(iy2,jy3);
231 dz23 = _mm_sub_ps(iz2,jz3);
232 dx31 = _mm_sub_ps(ix3,jx1);
233 dy31 = _mm_sub_ps(iy3,jy1);
234 dz31 = _mm_sub_ps(iz3,jz1);
235 dx32 = _mm_sub_ps(ix3,jx2);
236 dy32 = _mm_sub_ps(iy3,jy2);
237 dz32 = _mm_sub_ps(iz3,jz2);
238 dx33 = _mm_sub_ps(ix3,jx3);
239 dy33 = _mm_sub_ps(iy3,jy3);
240 dz33 = _mm_sub_ps(iz3,jz3);
242 /* Calculate squared distance and things based on it */
243 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
244 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
245 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
246 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
247 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
248 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
249 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
250 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
251 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
253 rinv11 = gmx_mm_invsqrt_ps(rsq11);
254 rinv12 = gmx_mm_invsqrt_ps(rsq12);
255 rinv13 = gmx_mm_invsqrt_ps(rsq13);
256 rinv21 = gmx_mm_invsqrt_ps(rsq21);
257 rinv22 = gmx_mm_invsqrt_ps(rsq22);
258 rinv23 = gmx_mm_invsqrt_ps(rsq23);
259 rinv31 = gmx_mm_invsqrt_ps(rsq31);
260 rinv32 = gmx_mm_invsqrt_ps(rsq32);
261 rinv33 = gmx_mm_invsqrt_ps(rsq33);
263 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
264 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
265 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
266 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
267 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
268 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
269 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
270 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
271 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
273 fjx1 = _mm_setzero_ps();
274 fjy1 = _mm_setzero_ps();
275 fjz1 = _mm_setzero_ps();
276 fjx2 = _mm_setzero_ps();
277 fjy2 = _mm_setzero_ps();
278 fjz2 = _mm_setzero_ps();
279 fjx3 = _mm_setzero_ps();
280 fjy3 = _mm_setzero_ps();
281 fjz3 = _mm_setzero_ps();
283 /**************************
284 * CALCULATE INTERACTIONS *
285 **************************/
287 /* REACTION-FIELD ELECTROSTATICS */
288 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
289 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,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 fix1 = _mm_macc_ps(dx11,fscal,fix1);
298 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
299 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
301 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
302 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
303 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 /* REACTION-FIELD ELECTROSTATICS */
310 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
311 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,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 fix1 = _mm_macc_ps(dx12,fscal,fix1);
320 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
321 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
323 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
324 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
325 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
327 /**************************
328 * CALCULATE INTERACTIONS *
329 **************************/
331 /* REACTION-FIELD ELECTROSTATICS */
332 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
333 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,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 fix1 = _mm_macc_ps(dx13,fscal,fix1);
342 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
343 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
345 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
346 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
347 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 /* REACTION-FIELD ELECTROSTATICS */
354 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
355 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,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 fix2 = _mm_macc_ps(dx21,fscal,fix2);
364 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
365 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
367 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
368 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
369 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 /* REACTION-FIELD ELECTROSTATICS */
376 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
377 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,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 fix2 = _mm_macc_ps(dx22,fscal,fix2);
386 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
387 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
389 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
390 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
391 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
397 /* REACTION-FIELD ELECTROSTATICS */
398 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
399 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,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 fix2 = _mm_macc_ps(dx23,fscal,fix2);
408 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
409 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
411 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
412 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
413 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
415 /**************************
416 * CALCULATE INTERACTIONS *
417 **************************/
419 /* REACTION-FIELD ELECTROSTATICS */
420 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
421 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,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 fix3 = _mm_macc_ps(dx31,fscal,fix3);
430 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
431 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
433 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
434 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
435 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
437 /**************************
438 * CALCULATE INTERACTIONS *
439 **************************/
441 /* REACTION-FIELD ELECTROSTATICS */
442 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
443 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,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 fix3 = _mm_macc_ps(dx32,fscal,fix3);
452 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
453 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
455 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
456 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
457 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
463 /* REACTION-FIELD ELECTROSTATICS */
464 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
465 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,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 fix3 = _mm_macc_ps(dx33,fscal,fix3);
474 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
475 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
477 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
478 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
479 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
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+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
487 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
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+DIM,x+j_coord_offsetB+DIM,
516 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
517 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
519 /* Calculate displacement vector */
520 dx11 = _mm_sub_ps(ix1,jx1);
521 dy11 = _mm_sub_ps(iy1,jy1);
522 dz11 = _mm_sub_ps(iz1,jz1);
523 dx12 = _mm_sub_ps(ix1,jx2);
524 dy12 = _mm_sub_ps(iy1,jy2);
525 dz12 = _mm_sub_ps(iz1,jz2);
526 dx13 = _mm_sub_ps(ix1,jx3);
527 dy13 = _mm_sub_ps(iy1,jy3);
528 dz13 = _mm_sub_ps(iz1,jz3);
529 dx21 = _mm_sub_ps(ix2,jx1);
530 dy21 = _mm_sub_ps(iy2,jy1);
531 dz21 = _mm_sub_ps(iz2,jz1);
532 dx22 = _mm_sub_ps(ix2,jx2);
533 dy22 = _mm_sub_ps(iy2,jy2);
534 dz22 = _mm_sub_ps(iz2,jz2);
535 dx23 = _mm_sub_ps(ix2,jx3);
536 dy23 = _mm_sub_ps(iy2,jy3);
537 dz23 = _mm_sub_ps(iz2,jz3);
538 dx31 = _mm_sub_ps(ix3,jx1);
539 dy31 = _mm_sub_ps(iy3,jy1);
540 dz31 = _mm_sub_ps(iz3,jz1);
541 dx32 = _mm_sub_ps(ix3,jx2);
542 dy32 = _mm_sub_ps(iy3,jy2);
543 dz32 = _mm_sub_ps(iz3,jz2);
544 dx33 = _mm_sub_ps(ix3,jx3);
545 dy33 = _mm_sub_ps(iy3,jy3);
546 dz33 = _mm_sub_ps(iz3,jz3);
548 /* Calculate squared distance and things based on it */
549 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
550 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
551 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
552 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
553 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
554 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
555 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
556 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
557 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
559 rinv11 = gmx_mm_invsqrt_ps(rsq11);
560 rinv12 = gmx_mm_invsqrt_ps(rsq12);
561 rinv13 = gmx_mm_invsqrt_ps(rsq13);
562 rinv21 = gmx_mm_invsqrt_ps(rsq21);
563 rinv22 = gmx_mm_invsqrt_ps(rsq22);
564 rinv23 = gmx_mm_invsqrt_ps(rsq23);
565 rinv31 = gmx_mm_invsqrt_ps(rsq31);
566 rinv32 = gmx_mm_invsqrt_ps(rsq32);
567 rinv33 = gmx_mm_invsqrt_ps(rsq33);
569 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
570 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
571 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
572 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
573 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
574 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
575 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
576 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
577 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
579 fjx1 = _mm_setzero_ps();
580 fjy1 = _mm_setzero_ps();
581 fjz1 = _mm_setzero_ps();
582 fjx2 = _mm_setzero_ps();
583 fjy2 = _mm_setzero_ps();
584 fjz2 = _mm_setzero_ps();
585 fjx3 = _mm_setzero_ps();
586 fjy3 = _mm_setzero_ps();
587 fjz3 = _mm_setzero_ps();
589 /**************************
590 * CALCULATE INTERACTIONS *
591 **************************/
593 /* REACTION-FIELD ELECTROSTATICS */
594 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
595 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,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 fix1 = _mm_macc_ps(dx11,fscal,fix1);
607 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
608 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
610 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
611 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
612 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
614 /**************************
615 * CALCULATE INTERACTIONS *
616 **************************/
618 /* REACTION-FIELD ELECTROSTATICS */
619 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
620 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,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 fix1 = _mm_macc_ps(dx12,fscal,fix1);
632 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
633 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
635 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
636 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
637 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
639 /**************************
640 * CALCULATE INTERACTIONS *
641 **************************/
643 /* REACTION-FIELD ELECTROSTATICS */
644 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
645 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,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 fix1 = _mm_macc_ps(dx13,fscal,fix1);
657 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
658 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
660 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
661 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
662 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
664 /**************************
665 * CALCULATE INTERACTIONS *
666 **************************/
668 /* REACTION-FIELD ELECTROSTATICS */
669 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
670 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,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 fix2 = _mm_macc_ps(dx21,fscal,fix2);
682 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
683 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
685 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
686 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
687 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
689 /**************************
690 * CALCULATE INTERACTIONS *
691 **************************/
693 /* REACTION-FIELD ELECTROSTATICS */
694 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
695 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,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 fix2 = _mm_macc_ps(dx22,fscal,fix2);
707 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
708 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
710 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
711 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
712 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
714 /**************************
715 * CALCULATE INTERACTIONS *
716 **************************/
718 /* REACTION-FIELD ELECTROSTATICS */
719 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
720 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,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 fix2 = _mm_macc_ps(dx23,fscal,fix2);
732 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
733 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
735 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
736 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
737 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
739 /**************************
740 * CALCULATE INTERACTIONS *
741 **************************/
743 /* REACTION-FIELD ELECTROSTATICS */
744 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
745 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,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 fix3 = _mm_macc_ps(dx31,fscal,fix3);
757 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
758 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
760 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
761 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
762 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
764 /**************************
765 * CALCULATE INTERACTIONS *
766 **************************/
768 /* REACTION-FIELD ELECTROSTATICS */
769 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
770 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,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 fix3 = _mm_macc_ps(dx32,fscal,fix3);
782 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
783 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
785 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
786 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
787 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 /* REACTION-FIELD ELECTROSTATICS */
794 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
795 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,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 fix3 = _mm_macc_ps(dx33,fscal,fix3);
807 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
808 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
810 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
811 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
812 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
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+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
820 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
822 /* Inner loop uses 315 flops */
825 /* End of innermost loop */
827 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
828 f+i_coord_offset+DIM,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_W4W4_VF,outeriter*19 + inneriter*315);
848 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_128_fma_single
849 * Electrostatics interaction: ReactionField
850 * VdW interaction: None
851 * Geometry: Water4-Water4
852 * Calculate force/pot: Force
855 nb_kernel_ElecRF_VdwNone_GeomW4W4_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
883 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
885 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
886 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
887 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
888 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
889 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
890 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
891 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
892 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
893 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
894 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
895 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
896 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
897 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
898 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
899 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
900 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
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 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
927 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
928 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
930 jq1 = _mm_set1_ps(charge[inr+1]);
931 jq2 = _mm_set1_ps(charge[inr+2]);
932 jq3 = _mm_set1_ps(charge[inr+3]);
933 qq11 = _mm_mul_ps(iq1,jq1);
934 qq12 = _mm_mul_ps(iq1,jq2);
935 qq13 = _mm_mul_ps(iq1,jq3);
936 qq21 = _mm_mul_ps(iq2,jq1);
937 qq22 = _mm_mul_ps(iq2,jq2);
938 qq23 = _mm_mul_ps(iq2,jq3);
939 qq31 = _mm_mul_ps(iq3,jq1);
940 qq32 = _mm_mul_ps(iq3,jq2);
941 qq33 = _mm_mul_ps(iq3,jq3);
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+DIM,
974 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
976 fix1 = _mm_setzero_ps();
977 fiy1 = _mm_setzero_ps();
978 fiz1 = _mm_setzero_ps();
979 fix2 = _mm_setzero_ps();
980 fiy2 = _mm_setzero_ps();
981 fiz2 = _mm_setzero_ps();
982 fix3 = _mm_setzero_ps();
983 fiy3 = _mm_setzero_ps();
984 fiz3 = _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+DIM,x+j_coord_offsetB+DIM,
1002 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1003 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1005 /* Calculate displacement vector */
1006 dx11 = _mm_sub_ps(ix1,jx1);
1007 dy11 = _mm_sub_ps(iy1,jy1);
1008 dz11 = _mm_sub_ps(iz1,jz1);
1009 dx12 = _mm_sub_ps(ix1,jx2);
1010 dy12 = _mm_sub_ps(iy1,jy2);
1011 dz12 = _mm_sub_ps(iz1,jz2);
1012 dx13 = _mm_sub_ps(ix1,jx3);
1013 dy13 = _mm_sub_ps(iy1,jy3);
1014 dz13 = _mm_sub_ps(iz1,jz3);
1015 dx21 = _mm_sub_ps(ix2,jx1);
1016 dy21 = _mm_sub_ps(iy2,jy1);
1017 dz21 = _mm_sub_ps(iz2,jz1);
1018 dx22 = _mm_sub_ps(ix2,jx2);
1019 dy22 = _mm_sub_ps(iy2,jy2);
1020 dz22 = _mm_sub_ps(iz2,jz2);
1021 dx23 = _mm_sub_ps(ix2,jx3);
1022 dy23 = _mm_sub_ps(iy2,jy3);
1023 dz23 = _mm_sub_ps(iz2,jz3);
1024 dx31 = _mm_sub_ps(ix3,jx1);
1025 dy31 = _mm_sub_ps(iy3,jy1);
1026 dz31 = _mm_sub_ps(iz3,jz1);
1027 dx32 = _mm_sub_ps(ix3,jx2);
1028 dy32 = _mm_sub_ps(iy3,jy2);
1029 dz32 = _mm_sub_ps(iz3,jz2);
1030 dx33 = _mm_sub_ps(ix3,jx3);
1031 dy33 = _mm_sub_ps(iy3,jy3);
1032 dz33 = _mm_sub_ps(iz3,jz3);
1034 /* Calculate squared distance and things based on it */
1035 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1036 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1037 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1038 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1039 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1040 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1041 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1042 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1043 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1045 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1046 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1047 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1048 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1049 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1050 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1051 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1052 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1053 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1055 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1056 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1057 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1058 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1059 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1060 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1061 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1062 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1063 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1065 fjx1 = _mm_setzero_ps();
1066 fjy1 = _mm_setzero_ps();
1067 fjz1 = _mm_setzero_ps();
1068 fjx2 = _mm_setzero_ps();
1069 fjy2 = _mm_setzero_ps();
1070 fjz2 = _mm_setzero_ps();
1071 fjx3 = _mm_setzero_ps();
1072 fjy3 = _mm_setzero_ps();
1073 fjz3 = _mm_setzero_ps();
1075 /**************************
1076 * CALCULATE INTERACTIONS *
1077 **************************/
1079 /* REACTION-FIELD ELECTROSTATICS */
1080 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1084 /* Update vectorial force */
1085 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1086 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1087 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1089 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1090 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1091 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1093 /**************************
1094 * CALCULATE INTERACTIONS *
1095 **************************/
1097 /* REACTION-FIELD ELECTROSTATICS */
1098 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1102 /* Update vectorial force */
1103 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1104 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1105 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1107 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1108 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1109 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1111 /**************************
1112 * CALCULATE INTERACTIONS *
1113 **************************/
1115 /* REACTION-FIELD ELECTROSTATICS */
1116 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1120 /* Update vectorial force */
1121 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1122 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1123 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1125 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1126 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1127 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1129 /**************************
1130 * CALCULATE INTERACTIONS *
1131 **************************/
1133 /* REACTION-FIELD ELECTROSTATICS */
1134 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1138 /* Update vectorial force */
1139 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1140 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1141 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1143 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1144 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1145 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1147 /**************************
1148 * CALCULATE INTERACTIONS *
1149 **************************/
1151 /* REACTION-FIELD ELECTROSTATICS */
1152 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1156 /* Update vectorial force */
1157 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1158 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1159 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1161 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1162 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1163 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1165 /**************************
1166 * CALCULATE INTERACTIONS *
1167 **************************/
1169 /* REACTION-FIELD ELECTROSTATICS */
1170 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1174 /* Update vectorial force */
1175 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1176 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1177 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1179 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1180 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1181 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1183 /**************************
1184 * CALCULATE INTERACTIONS *
1185 **************************/
1187 /* REACTION-FIELD ELECTROSTATICS */
1188 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1192 /* Update vectorial force */
1193 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1194 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1195 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1197 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1198 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1199 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1201 /**************************
1202 * CALCULATE INTERACTIONS *
1203 **************************/
1205 /* REACTION-FIELD ELECTROSTATICS */
1206 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1210 /* Update vectorial force */
1211 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1212 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1213 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1215 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1216 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1217 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1219 /**************************
1220 * CALCULATE INTERACTIONS *
1221 **************************/
1223 /* REACTION-FIELD ELECTROSTATICS */
1224 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1228 /* Update vectorial force */
1229 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1230 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1231 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1233 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1234 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1235 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
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+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1243 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
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+DIM,x+j_coord_offsetB+DIM,
1272 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1273 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1275 /* Calculate displacement vector */
1276 dx11 = _mm_sub_ps(ix1,jx1);
1277 dy11 = _mm_sub_ps(iy1,jy1);
1278 dz11 = _mm_sub_ps(iz1,jz1);
1279 dx12 = _mm_sub_ps(ix1,jx2);
1280 dy12 = _mm_sub_ps(iy1,jy2);
1281 dz12 = _mm_sub_ps(iz1,jz2);
1282 dx13 = _mm_sub_ps(ix1,jx3);
1283 dy13 = _mm_sub_ps(iy1,jy3);
1284 dz13 = _mm_sub_ps(iz1,jz3);
1285 dx21 = _mm_sub_ps(ix2,jx1);
1286 dy21 = _mm_sub_ps(iy2,jy1);
1287 dz21 = _mm_sub_ps(iz2,jz1);
1288 dx22 = _mm_sub_ps(ix2,jx2);
1289 dy22 = _mm_sub_ps(iy2,jy2);
1290 dz22 = _mm_sub_ps(iz2,jz2);
1291 dx23 = _mm_sub_ps(ix2,jx3);
1292 dy23 = _mm_sub_ps(iy2,jy3);
1293 dz23 = _mm_sub_ps(iz2,jz3);
1294 dx31 = _mm_sub_ps(ix3,jx1);
1295 dy31 = _mm_sub_ps(iy3,jy1);
1296 dz31 = _mm_sub_ps(iz3,jz1);
1297 dx32 = _mm_sub_ps(ix3,jx2);
1298 dy32 = _mm_sub_ps(iy3,jy2);
1299 dz32 = _mm_sub_ps(iz3,jz2);
1300 dx33 = _mm_sub_ps(ix3,jx3);
1301 dy33 = _mm_sub_ps(iy3,jy3);
1302 dz33 = _mm_sub_ps(iz3,jz3);
1304 /* Calculate squared distance and things based on it */
1305 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1306 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1307 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1308 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1309 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1310 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1311 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1312 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1313 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1315 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1316 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1317 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1318 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1319 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1320 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1321 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1322 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1323 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1325 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1326 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1327 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1328 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1329 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1330 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1331 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1332 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1333 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1335 fjx1 = _mm_setzero_ps();
1336 fjy1 = _mm_setzero_ps();
1337 fjz1 = _mm_setzero_ps();
1338 fjx2 = _mm_setzero_ps();
1339 fjy2 = _mm_setzero_ps();
1340 fjz2 = _mm_setzero_ps();
1341 fjx3 = _mm_setzero_ps();
1342 fjy3 = _mm_setzero_ps();
1343 fjz3 = _mm_setzero_ps();
1345 /**************************
1346 * CALCULATE INTERACTIONS *
1347 **************************/
1349 /* REACTION-FIELD ELECTROSTATICS */
1350 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1354 fscal = _mm_andnot_ps(dummy_mask,fscal);
1356 /* Update vectorial force */
1357 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1358 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1359 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1361 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1362 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1363 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1365 /**************************
1366 * CALCULATE INTERACTIONS *
1367 **************************/
1369 /* REACTION-FIELD ELECTROSTATICS */
1370 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1374 fscal = _mm_andnot_ps(dummy_mask,fscal);
1376 /* Update vectorial force */
1377 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1378 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1379 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1381 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1382 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1383 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1385 /**************************
1386 * CALCULATE INTERACTIONS *
1387 **************************/
1389 /* REACTION-FIELD ELECTROSTATICS */
1390 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1394 fscal = _mm_andnot_ps(dummy_mask,fscal);
1396 /* Update vectorial force */
1397 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1398 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1399 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1401 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1402 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1403 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1405 /**************************
1406 * CALCULATE INTERACTIONS *
1407 **************************/
1409 /* REACTION-FIELD ELECTROSTATICS */
1410 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1414 fscal = _mm_andnot_ps(dummy_mask,fscal);
1416 /* Update vectorial force */
1417 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1418 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1419 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1421 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1422 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1423 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1425 /**************************
1426 * CALCULATE INTERACTIONS *
1427 **************************/
1429 /* REACTION-FIELD ELECTROSTATICS */
1430 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1434 fscal = _mm_andnot_ps(dummy_mask,fscal);
1436 /* Update vectorial force */
1437 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1438 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1439 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1441 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1442 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1443 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1445 /**************************
1446 * CALCULATE INTERACTIONS *
1447 **************************/
1449 /* REACTION-FIELD ELECTROSTATICS */
1450 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1454 fscal = _mm_andnot_ps(dummy_mask,fscal);
1456 /* Update vectorial force */
1457 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1458 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1459 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1461 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1462 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1463 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1465 /**************************
1466 * CALCULATE INTERACTIONS *
1467 **************************/
1469 /* REACTION-FIELD ELECTROSTATICS */
1470 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1474 fscal = _mm_andnot_ps(dummy_mask,fscal);
1476 /* Update vectorial force */
1477 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1478 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1479 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1481 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1482 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1483 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1485 /**************************
1486 * CALCULATE INTERACTIONS *
1487 **************************/
1489 /* REACTION-FIELD ELECTROSTATICS */
1490 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1494 fscal = _mm_andnot_ps(dummy_mask,fscal);
1496 /* Update vectorial force */
1497 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1498 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1499 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1501 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1502 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1503 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1505 /**************************
1506 * CALCULATE INTERACTIONS *
1507 **************************/
1509 /* REACTION-FIELD ELECTROSTATICS */
1510 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1514 fscal = _mm_andnot_ps(dummy_mask,fscal);
1516 /* Update vectorial force */
1517 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1518 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1519 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1521 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1522 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1523 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
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+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1531 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1533 /* Inner loop uses 270 flops */
1536 /* End of innermost loop */
1538 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1539 f+i_coord_offset+DIM,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_W4W4_F,outeriter*18 + inneriter*270);