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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_ElecRFCut_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_ElecRFCut_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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
149 rcutoff_scalar = fr->rcoulomb;
150 rcutoff = _mm_set1_ps(rcutoff_scalar);
151 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
153 /* Avoid stupid compiler warnings */
154 jnrA = jnrB = jnrC = jnrD = 0;
163 for(iidx=0;iidx<4*DIM;iidx++)
168 /* Start outer loop over neighborlists */
169 for(iidx=0; iidx<nri; iidx++)
171 /* Load shift vector for this list */
172 i_shift_offset = DIM*shiftidx[iidx];
174 /* Load limits for loop over neighbors */
175 j_index_start = jindex[iidx];
176 j_index_end = jindex[iidx+1];
178 /* Get outer coordinate index */
180 i_coord_offset = DIM*inr;
182 /* Load i particle coords and add shift vector */
183 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
184 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
186 fix1 = _mm_setzero_ps();
187 fiy1 = _mm_setzero_ps();
188 fiz1 = _mm_setzero_ps();
189 fix2 = _mm_setzero_ps();
190 fiy2 = _mm_setzero_ps();
191 fiz2 = _mm_setzero_ps();
192 fix3 = _mm_setzero_ps();
193 fiy3 = _mm_setzero_ps();
194 fiz3 = _mm_setzero_ps();
196 /* Reset potential sums */
197 velecsum = _mm_setzero_ps();
199 /* Start inner kernel loop */
200 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
203 /* Get j neighbor index, and coordinate index */
208 j_coord_offsetA = DIM*jnrA;
209 j_coord_offsetB = DIM*jnrB;
210 j_coord_offsetC = DIM*jnrC;
211 j_coord_offsetD = DIM*jnrD;
213 /* load j atom coordinates */
214 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
215 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
216 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
218 /* Calculate displacement vector */
219 dx11 = _mm_sub_ps(ix1,jx1);
220 dy11 = _mm_sub_ps(iy1,jy1);
221 dz11 = _mm_sub_ps(iz1,jz1);
222 dx12 = _mm_sub_ps(ix1,jx2);
223 dy12 = _mm_sub_ps(iy1,jy2);
224 dz12 = _mm_sub_ps(iz1,jz2);
225 dx13 = _mm_sub_ps(ix1,jx3);
226 dy13 = _mm_sub_ps(iy1,jy3);
227 dz13 = _mm_sub_ps(iz1,jz3);
228 dx21 = _mm_sub_ps(ix2,jx1);
229 dy21 = _mm_sub_ps(iy2,jy1);
230 dz21 = _mm_sub_ps(iz2,jz1);
231 dx22 = _mm_sub_ps(ix2,jx2);
232 dy22 = _mm_sub_ps(iy2,jy2);
233 dz22 = _mm_sub_ps(iz2,jz2);
234 dx23 = _mm_sub_ps(ix2,jx3);
235 dy23 = _mm_sub_ps(iy2,jy3);
236 dz23 = _mm_sub_ps(iz2,jz3);
237 dx31 = _mm_sub_ps(ix3,jx1);
238 dy31 = _mm_sub_ps(iy3,jy1);
239 dz31 = _mm_sub_ps(iz3,jz1);
240 dx32 = _mm_sub_ps(ix3,jx2);
241 dy32 = _mm_sub_ps(iy3,jy2);
242 dz32 = _mm_sub_ps(iz3,jz2);
243 dx33 = _mm_sub_ps(ix3,jx3);
244 dy33 = _mm_sub_ps(iy3,jy3);
245 dz33 = _mm_sub_ps(iz3,jz3);
247 /* Calculate squared distance and things based on it */
248 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
249 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
250 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
251 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
252 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
253 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
254 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
255 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
256 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
258 rinv11 = gmx_mm_invsqrt_ps(rsq11);
259 rinv12 = gmx_mm_invsqrt_ps(rsq12);
260 rinv13 = gmx_mm_invsqrt_ps(rsq13);
261 rinv21 = gmx_mm_invsqrt_ps(rsq21);
262 rinv22 = gmx_mm_invsqrt_ps(rsq22);
263 rinv23 = gmx_mm_invsqrt_ps(rsq23);
264 rinv31 = gmx_mm_invsqrt_ps(rsq31);
265 rinv32 = gmx_mm_invsqrt_ps(rsq32);
266 rinv33 = gmx_mm_invsqrt_ps(rsq33);
268 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
269 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
270 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
271 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
272 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
273 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
274 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
275 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
276 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
278 fjx1 = _mm_setzero_ps();
279 fjy1 = _mm_setzero_ps();
280 fjz1 = _mm_setzero_ps();
281 fjx2 = _mm_setzero_ps();
282 fjy2 = _mm_setzero_ps();
283 fjz2 = _mm_setzero_ps();
284 fjx3 = _mm_setzero_ps();
285 fjy3 = _mm_setzero_ps();
286 fjz3 = _mm_setzero_ps();
288 /**************************
289 * CALCULATE INTERACTIONS *
290 **************************/
292 if (gmx_mm_any_lt(rsq11,rcutoff2))
295 /* REACTION-FIELD ELECTROSTATICS */
296 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
297 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
299 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
301 /* Update potential sum for this i atom from the interaction with this j atom. */
302 velec = _mm_and_ps(velec,cutoff_mask);
303 velecsum = _mm_add_ps(velecsum,velec);
307 fscal = _mm_and_ps(fscal,cutoff_mask);
309 /* Update vectorial force */
310 fix1 = _mm_macc_ps(dx11,fscal,fix1);
311 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
312 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
314 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
315 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
316 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 if (gmx_mm_any_lt(rsq12,rcutoff2))
327 /* REACTION-FIELD ELECTROSTATICS */
328 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
329 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
331 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velec = _mm_and_ps(velec,cutoff_mask);
335 velecsum = _mm_add_ps(velecsum,velec);
339 fscal = _mm_and_ps(fscal,cutoff_mask);
341 /* Update vectorial force */
342 fix1 = _mm_macc_ps(dx12,fscal,fix1);
343 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
344 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
346 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
347 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
348 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 if (gmx_mm_any_lt(rsq13,rcutoff2))
359 /* REACTION-FIELD ELECTROSTATICS */
360 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
361 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
363 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velec = _mm_and_ps(velec,cutoff_mask);
367 velecsum = _mm_add_ps(velecsum,velec);
371 fscal = _mm_and_ps(fscal,cutoff_mask);
373 /* Update vectorial force */
374 fix1 = _mm_macc_ps(dx13,fscal,fix1);
375 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
376 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
378 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
379 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
380 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 if (gmx_mm_any_lt(rsq21,rcutoff2))
391 /* REACTION-FIELD ELECTROSTATICS */
392 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
393 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
395 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
397 /* Update potential sum for this i atom from the interaction with this j atom. */
398 velec = _mm_and_ps(velec,cutoff_mask);
399 velecsum = _mm_add_ps(velecsum,velec);
403 fscal = _mm_and_ps(fscal,cutoff_mask);
405 /* Update vectorial force */
406 fix2 = _mm_macc_ps(dx21,fscal,fix2);
407 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
408 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
410 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
411 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
412 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
416 /**************************
417 * CALCULATE INTERACTIONS *
418 **************************/
420 if (gmx_mm_any_lt(rsq22,rcutoff2))
423 /* REACTION-FIELD ELECTROSTATICS */
424 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
425 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
427 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
429 /* Update potential sum for this i atom from the interaction with this j atom. */
430 velec = _mm_and_ps(velec,cutoff_mask);
431 velecsum = _mm_add_ps(velecsum,velec);
435 fscal = _mm_and_ps(fscal,cutoff_mask);
437 /* Update vectorial force */
438 fix2 = _mm_macc_ps(dx22,fscal,fix2);
439 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
440 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
442 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
443 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
444 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
452 if (gmx_mm_any_lt(rsq23,rcutoff2))
455 /* REACTION-FIELD ELECTROSTATICS */
456 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
457 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
459 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velec = _mm_and_ps(velec,cutoff_mask);
463 velecsum = _mm_add_ps(velecsum,velec);
467 fscal = _mm_and_ps(fscal,cutoff_mask);
469 /* Update vectorial force */
470 fix2 = _mm_macc_ps(dx23,fscal,fix2);
471 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
472 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
474 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
475 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
476 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 if (gmx_mm_any_lt(rsq31,rcutoff2))
487 /* REACTION-FIELD ELECTROSTATICS */
488 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
489 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
491 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
493 /* Update potential sum for this i atom from the interaction with this j atom. */
494 velec = _mm_and_ps(velec,cutoff_mask);
495 velecsum = _mm_add_ps(velecsum,velec);
499 fscal = _mm_and_ps(fscal,cutoff_mask);
501 /* Update vectorial force */
502 fix3 = _mm_macc_ps(dx31,fscal,fix3);
503 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
504 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
506 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
507 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
508 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 if (gmx_mm_any_lt(rsq32,rcutoff2))
519 /* REACTION-FIELD ELECTROSTATICS */
520 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
521 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
523 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
525 /* Update potential sum for this i atom from the interaction with this j atom. */
526 velec = _mm_and_ps(velec,cutoff_mask);
527 velecsum = _mm_add_ps(velecsum,velec);
531 fscal = _mm_and_ps(fscal,cutoff_mask);
533 /* Update vectorial force */
534 fix3 = _mm_macc_ps(dx32,fscal,fix3);
535 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
536 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
538 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
539 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
540 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
544 /**************************
545 * CALCULATE INTERACTIONS *
546 **************************/
548 if (gmx_mm_any_lt(rsq33,rcutoff2))
551 /* REACTION-FIELD ELECTROSTATICS */
552 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
553 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
555 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _mm_and_ps(velec,cutoff_mask);
559 velecsum = _mm_add_ps(velecsum,velec);
563 fscal = _mm_and_ps(fscal,cutoff_mask);
565 /* Update vectorial force */
566 fix3 = _mm_macc_ps(dx33,fscal,fix3);
567 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
568 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
570 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
571 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
572 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
576 fjptrA = f+j_coord_offsetA;
577 fjptrB = f+j_coord_offsetB;
578 fjptrC = f+j_coord_offsetC;
579 fjptrD = f+j_coord_offsetD;
581 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
582 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
584 /* Inner loop uses 351 flops */
590 /* Get j neighbor index, and coordinate index */
591 jnrlistA = jjnr[jidx];
592 jnrlistB = jjnr[jidx+1];
593 jnrlistC = jjnr[jidx+2];
594 jnrlistD = jjnr[jidx+3];
595 /* Sign of each element will be negative for non-real atoms.
596 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
597 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
599 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
600 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
601 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
602 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
603 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
604 j_coord_offsetA = DIM*jnrA;
605 j_coord_offsetB = DIM*jnrB;
606 j_coord_offsetC = DIM*jnrC;
607 j_coord_offsetD = DIM*jnrD;
609 /* load j atom coordinates */
610 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
611 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
612 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
614 /* Calculate displacement vector */
615 dx11 = _mm_sub_ps(ix1,jx1);
616 dy11 = _mm_sub_ps(iy1,jy1);
617 dz11 = _mm_sub_ps(iz1,jz1);
618 dx12 = _mm_sub_ps(ix1,jx2);
619 dy12 = _mm_sub_ps(iy1,jy2);
620 dz12 = _mm_sub_ps(iz1,jz2);
621 dx13 = _mm_sub_ps(ix1,jx3);
622 dy13 = _mm_sub_ps(iy1,jy3);
623 dz13 = _mm_sub_ps(iz1,jz3);
624 dx21 = _mm_sub_ps(ix2,jx1);
625 dy21 = _mm_sub_ps(iy2,jy1);
626 dz21 = _mm_sub_ps(iz2,jz1);
627 dx22 = _mm_sub_ps(ix2,jx2);
628 dy22 = _mm_sub_ps(iy2,jy2);
629 dz22 = _mm_sub_ps(iz2,jz2);
630 dx23 = _mm_sub_ps(ix2,jx3);
631 dy23 = _mm_sub_ps(iy2,jy3);
632 dz23 = _mm_sub_ps(iz2,jz3);
633 dx31 = _mm_sub_ps(ix3,jx1);
634 dy31 = _mm_sub_ps(iy3,jy1);
635 dz31 = _mm_sub_ps(iz3,jz1);
636 dx32 = _mm_sub_ps(ix3,jx2);
637 dy32 = _mm_sub_ps(iy3,jy2);
638 dz32 = _mm_sub_ps(iz3,jz2);
639 dx33 = _mm_sub_ps(ix3,jx3);
640 dy33 = _mm_sub_ps(iy3,jy3);
641 dz33 = _mm_sub_ps(iz3,jz3);
643 /* Calculate squared distance and things based on it */
644 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
645 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
646 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
647 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
648 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
649 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
650 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
651 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
652 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
654 rinv11 = gmx_mm_invsqrt_ps(rsq11);
655 rinv12 = gmx_mm_invsqrt_ps(rsq12);
656 rinv13 = gmx_mm_invsqrt_ps(rsq13);
657 rinv21 = gmx_mm_invsqrt_ps(rsq21);
658 rinv22 = gmx_mm_invsqrt_ps(rsq22);
659 rinv23 = gmx_mm_invsqrt_ps(rsq23);
660 rinv31 = gmx_mm_invsqrt_ps(rsq31);
661 rinv32 = gmx_mm_invsqrt_ps(rsq32);
662 rinv33 = gmx_mm_invsqrt_ps(rsq33);
664 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
665 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
666 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
667 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
668 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
669 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
670 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
671 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
672 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
674 fjx1 = _mm_setzero_ps();
675 fjy1 = _mm_setzero_ps();
676 fjz1 = _mm_setzero_ps();
677 fjx2 = _mm_setzero_ps();
678 fjy2 = _mm_setzero_ps();
679 fjz2 = _mm_setzero_ps();
680 fjx3 = _mm_setzero_ps();
681 fjy3 = _mm_setzero_ps();
682 fjz3 = _mm_setzero_ps();
684 /**************************
685 * CALCULATE INTERACTIONS *
686 **************************/
688 if (gmx_mm_any_lt(rsq11,rcutoff2))
691 /* REACTION-FIELD ELECTROSTATICS */
692 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
693 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
695 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
697 /* Update potential sum for this i atom from the interaction with this j atom. */
698 velec = _mm_and_ps(velec,cutoff_mask);
699 velec = _mm_andnot_ps(dummy_mask,velec);
700 velecsum = _mm_add_ps(velecsum,velec);
704 fscal = _mm_and_ps(fscal,cutoff_mask);
706 fscal = _mm_andnot_ps(dummy_mask,fscal);
708 /* Update vectorial force */
709 fix1 = _mm_macc_ps(dx11,fscal,fix1);
710 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
711 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
713 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
714 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
715 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
719 /**************************
720 * CALCULATE INTERACTIONS *
721 **************************/
723 if (gmx_mm_any_lt(rsq12,rcutoff2))
726 /* REACTION-FIELD ELECTROSTATICS */
727 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
728 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
730 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
732 /* Update potential sum for this i atom from the interaction with this j atom. */
733 velec = _mm_and_ps(velec,cutoff_mask);
734 velec = _mm_andnot_ps(dummy_mask,velec);
735 velecsum = _mm_add_ps(velecsum,velec);
739 fscal = _mm_and_ps(fscal,cutoff_mask);
741 fscal = _mm_andnot_ps(dummy_mask,fscal);
743 /* Update vectorial force */
744 fix1 = _mm_macc_ps(dx12,fscal,fix1);
745 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
746 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
748 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
749 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
750 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
754 /**************************
755 * CALCULATE INTERACTIONS *
756 **************************/
758 if (gmx_mm_any_lt(rsq13,rcutoff2))
761 /* REACTION-FIELD ELECTROSTATICS */
762 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
763 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
765 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
767 /* Update potential sum for this i atom from the interaction with this j atom. */
768 velec = _mm_and_ps(velec,cutoff_mask);
769 velec = _mm_andnot_ps(dummy_mask,velec);
770 velecsum = _mm_add_ps(velecsum,velec);
774 fscal = _mm_and_ps(fscal,cutoff_mask);
776 fscal = _mm_andnot_ps(dummy_mask,fscal);
778 /* Update vectorial force */
779 fix1 = _mm_macc_ps(dx13,fscal,fix1);
780 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
781 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
783 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
784 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
785 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 if (gmx_mm_any_lt(rsq21,rcutoff2))
796 /* REACTION-FIELD ELECTROSTATICS */
797 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
798 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
800 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
802 /* Update potential sum for this i atom from the interaction with this j atom. */
803 velec = _mm_and_ps(velec,cutoff_mask);
804 velec = _mm_andnot_ps(dummy_mask,velec);
805 velecsum = _mm_add_ps(velecsum,velec);
809 fscal = _mm_and_ps(fscal,cutoff_mask);
811 fscal = _mm_andnot_ps(dummy_mask,fscal);
813 /* Update vectorial force */
814 fix2 = _mm_macc_ps(dx21,fscal,fix2);
815 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
816 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
818 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
819 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
820 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 if (gmx_mm_any_lt(rsq22,rcutoff2))
831 /* REACTION-FIELD ELECTROSTATICS */
832 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
833 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
835 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
837 /* Update potential sum for this i atom from the interaction with this j atom. */
838 velec = _mm_and_ps(velec,cutoff_mask);
839 velec = _mm_andnot_ps(dummy_mask,velec);
840 velecsum = _mm_add_ps(velecsum,velec);
844 fscal = _mm_and_ps(fscal,cutoff_mask);
846 fscal = _mm_andnot_ps(dummy_mask,fscal);
848 /* Update vectorial force */
849 fix2 = _mm_macc_ps(dx22,fscal,fix2);
850 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
851 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
853 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
854 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
855 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
859 /**************************
860 * CALCULATE INTERACTIONS *
861 **************************/
863 if (gmx_mm_any_lt(rsq23,rcutoff2))
866 /* REACTION-FIELD ELECTROSTATICS */
867 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
868 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
870 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
872 /* Update potential sum for this i atom from the interaction with this j atom. */
873 velec = _mm_and_ps(velec,cutoff_mask);
874 velec = _mm_andnot_ps(dummy_mask,velec);
875 velecsum = _mm_add_ps(velecsum,velec);
879 fscal = _mm_and_ps(fscal,cutoff_mask);
881 fscal = _mm_andnot_ps(dummy_mask,fscal);
883 /* Update vectorial force */
884 fix2 = _mm_macc_ps(dx23,fscal,fix2);
885 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
886 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
888 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
889 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
890 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 if (gmx_mm_any_lt(rsq31,rcutoff2))
901 /* REACTION-FIELD ELECTROSTATICS */
902 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
903 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
905 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
907 /* Update potential sum for this i atom from the interaction with this j atom. */
908 velec = _mm_and_ps(velec,cutoff_mask);
909 velec = _mm_andnot_ps(dummy_mask,velec);
910 velecsum = _mm_add_ps(velecsum,velec);
914 fscal = _mm_and_ps(fscal,cutoff_mask);
916 fscal = _mm_andnot_ps(dummy_mask,fscal);
918 /* Update vectorial force */
919 fix3 = _mm_macc_ps(dx31,fscal,fix3);
920 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
921 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
923 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
924 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
925 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 if (gmx_mm_any_lt(rsq32,rcutoff2))
936 /* REACTION-FIELD ELECTROSTATICS */
937 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
938 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
940 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
942 /* Update potential sum for this i atom from the interaction with this j atom. */
943 velec = _mm_and_ps(velec,cutoff_mask);
944 velec = _mm_andnot_ps(dummy_mask,velec);
945 velecsum = _mm_add_ps(velecsum,velec);
949 fscal = _mm_and_ps(fscal,cutoff_mask);
951 fscal = _mm_andnot_ps(dummy_mask,fscal);
953 /* Update vectorial force */
954 fix3 = _mm_macc_ps(dx32,fscal,fix3);
955 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
956 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
958 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
959 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
960 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
968 if (gmx_mm_any_lt(rsq33,rcutoff2))
971 /* REACTION-FIELD ELECTROSTATICS */
972 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
973 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
975 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
977 /* Update potential sum for this i atom from the interaction with this j atom. */
978 velec = _mm_and_ps(velec,cutoff_mask);
979 velec = _mm_andnot_ps(dummy_mask,velec);
980 velecsum = _mm_add_ps(velecsum,velec);
984 fscal = _mm_and_ps(fscal,cutoff_mask);
986 fscal = _mm_andnot_ps(dummy_mask,fscal);
988 /* Update vectorial force */
989 fix3 = _mm_macc_ps(dx33,fscal,fix3);
990 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
991 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
993 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
994 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
995 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
999 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1000 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1001 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1002 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1004 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1005 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1007 /* Inner loop uses 351 flops */
1010 /* End of innermost loop */
1012 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1013 f+i_coord_offset+DIM,fshift+i_shift_offset);
1016 /* Update potential energies */
1017 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1019 /* Increment number of inner iterations */
1020 inneriter += j_index_end - j_index_start;
1022 /* Outer loop uses 19 flops */
1025 /* Increment number of outer iterations */
1028 /* Update outer/inner flops */
1030 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*351);
1033 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_avx_128_fma_single
1034 * Electrostatics interaction: ReactionField
1035 * VdW interaction: None
1036 * Geometry: Water4-Water4
1037 * Calculate force/pot: Force
1040 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_avx_128_fma_single
1041 (t_nblist * gmx_restrict nlist,
1042 rvec * gmx_restrict xx,
1043 rvec * gmx_restrict ff,
1044 t_forcerec * gmx_restrict fr,
1045 t_mdatoms * gmx_restrict mdatoms,
1046 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1047 t_nrnb * gmx_restrict nrnb)
1049 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1050 * just 0 for non-waters.
1051 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1052 * jnr indices corresponding to data put in the four positions in the SIMD register.
1054 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1055 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1056 int jnrA,jnrB,jnrC,jnrD;
1057 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1058 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1059 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1060 real rcutoff_scalar;
1061 real *shiftvec,*fshift,*x,*f;
1062 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1063 real scratch[4*DIM];
1064 __m128 fscal,rcutoff,rcutoff2,jidxall;
1066 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1068 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1070 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1071 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1072 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1073 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1074 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1075 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1076 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1077 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1078 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1079 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1080 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1081 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1082 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1083 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1084 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1085 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1086 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1088 __m128 dummy_mask,cutoff_mask;
1089 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1090 __m128 one = _mm_set1_ps(1.0);
1091 __m128 two = _mm_set1_ps(2.0);
1097 jindex = nlist->jindex;
1099 shiftidx = nlist->shift;
1101 shiftvec = fr->shift_vec[0];
1102 fshift = fr->fshift[0];
1103 facel = _mm_set1_ps(fr->epsfac);
1104 charge = mdatoms->chargeA;
1105 krf = _mm_set1_ps(fr->ic->k_rf);
1106 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1107 crf = _mm_set1_ps(fr->ic->c_rf);
1109 /* Setup water-specific parameters */
1110 inr = nlist->iinr[0];
1111 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1112 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1113 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1115 jq1 = _mm_set1_ps(charge[inr+1]);
1116 jq2 = _mm_set1_ps(charge[inr+2]);
1117 jq3 = _mm_set1_ps(charge[inr+3]);
1118 qq11 = _mm_mul_ps(iq1,jq1);
1119 qq12 = _mm_mul_ps(iq1,jq2);
1120 qq13 = _mm_mul_ps(iq1,jq3);
1121 qq21 = _mm_mul_ps(iq2,jq1);
1122 qq22 = _mm_mul_ps(iq2,jq2);
1123 qq23 = _mm_mul_ps(iq2,jq3);
1124 qq31 = _mm_mul_ps(iq3,jq1);
1125 qq32 = _mm_mul_ps(iq3,jq2);
1126 qq33 = _mm_mul_ps(iq3,jq3);
1128 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1129 rcutoff_scalar = fr->rcoulomb;
1130 rcutoff = _mm_set1_ps(rcutoff_scalar);
1131 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1133 /* Avoid stupid compiler warnings */
1134 jnrA = jnrB = jnrC = jnrD = 0;
1135 j_coord_offsetA = 0;
1136 j_coord_offsetB = 0;
1137 j_coord_offsetC = 0;
1138 j_coord_offsetD = 0;
1143 for(iidx=0;iidx<4*DIM;iidx++)
1145 scratch[iidx] = 0.0;
1148 /* Start outer loop over neighborlists */
1149 for(iidx=0; iidx<nri; iidx++)
1151 /* Load shift vector for this list */
1152 i_shift_offset = DIM*shiftidx[iidx];
1154 /* Load limits for loop over neighbors */
1155 j_index_start = jindex[iidx];
1156 j_index_end = jindex[iidx+1];
1158 /* Get outer coordinate index */
1160 i_coord_offset = DIM*inr;
1162 /* Load i particle coords and add shift vector */
1163 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1164 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1166 fix1 = _mm_setzero_ps();
1167 fiy1 = _mm_setzero_ps();
1168 fiz1 = _mm_setzero_ps();
1169 fix2 = _mm_setzero_ps();
1170 fiy2 = _mm_setzero_ps();
1171 fiz2 = _mm_setzero_ps();
1172 fix3 = _mm_setzero_ps();
1173 fiy3 = _mm_setzero_ps();
1174 fiz3 = _mm_setzero_ps();
1176 /* Start inner kernel loop */
1177 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1180 /* Get j neighbor index, and coordinate index */
1182 jnrB = jjnr[jidx+1];
1183 jnrC = jjnr[jidx+2];
1184 jnrD = jjnr[jidx+3];
1185 j_coord_offsetA = DIM*jnrA;
1186 j_coord_offsetB = DIM*jnrB;
1187 j_coord_offsetC = DIM*jnrC;
1188 j_coord_offsetD = DIM*jnrD;
1190 /* load j atom coordinates */
1191 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1192 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1193 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1195 /* Calculate displacement vector */
1196 dx11 = _mm_sub_ps(ix1,jx1);
1197 dy11 = _mm_sub_ps(iy1,jy1);
1198 dz11 = _mm_sub_ps(iz1,jz1);
1199 dx12 = _mm_sub_ps(ix1,jx2);
1200 dy12 = _mm_sub_ps(iy1,jy2);
1201 dz12 = _mm_sub_ps(iz1,jz2);
1202 dx13 = _mm_sub_ps(ix1,jx3);
1203 dy13 = _mm_sub_ps(iy1,jy3);
1204 dz13 = _mm_sub_ps(iz1,jz3);
1205 dx21 = _mm_sub_ps(ix2,jx1);
1206 dy21 = _mm_sub_ps(iy2,jy1);
1207 dz21 = _mm_sub_ps(iz2,jz1);
1208 dx22 = _mm_sub_ps(ix2,jx2);
1209 dy22 = _mm_sub_ps(iy2,jy2);
1210 dz22 = _mm_sub_ps(iz2,jz2);
1211 dx23 = _mm_sub_ps(ix2,jx3);
1212 dy23 = _mm_sub_ps(iy2,jy3);
1213 dz23 = _mm_sub_ps(iz2,jz3);
1214 dx31 = _mm_sub_ps(ix3,jx1);
1215 dy31 = _mm_sub_ps(iy3,jy1);
1216 dz31 = _mm_sub_ps(iz3,jz1);
1217 dx32 = _mm_sub_ps(ix3,jx2);
1218 dy32 = _mm_sub_ps(iy3,jy2);
1219 dz32 = _mm_sub_ps(iz3,jz2);
1220 dx33 = _mm_sub_ps(ix3,jx3);
1221 dy33 = _mm_sub_ps(iy3,jy3);
1222 dz33 = _mm_sub_ps(iz3,jz3);
1224 /* Calculate squared distance and things based on it */
1225 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1226 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1227 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1228 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1229 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1230 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1231 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1232 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1233 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1235 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1236 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1237 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1238 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1239 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1240 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1241 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1242 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1243 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1245 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1246 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1247 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1248 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1249 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1250 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1251 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1252 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1253 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1255 fjx1 = _mm_setzero_ps();
1256 fjy1 = _mm_setzero_ps();
1257 fjz1 = _mm_setzero_ps();
1258 fjx2 = _mm_setzero_ps();
1259 fjy2 = _mm_setzero_ps();
1260 fjz2 = _mm_setzero_ps();
1261 fjx3 = _mm_setzero_ps();
1262 fjy3 = _mm_setzero_ps();
1263 fjz3 = _mm_setzero_ps();
1265 /**************************
1266 * CALCULATE INTERACTIONS *
1267 **************************/
1269 if (gmx_mm_any_lt(rsq11,rcutoff2))
1272 /* REACTION-FIELD ELECTROSTATICS */
1273 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1275 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1279 fscal = _mm_and_ps(fscal,cutoff_mask);
1281 /* Update vectorial force */
1282 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1283 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1284 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1286 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1287 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1288 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1292 /**************************
1293 * CALCULATE INTERACTIONS *
1294 **************************/
1296 if (gmx_mm_any_lt(rsq12,rcutoff2))
1299 /* REACTION-FIELD ELECTROSTATICS */
1300 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1302 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1306 fscal = _mm_and_ps(fscal,cutoff_mask);
1308 /* Update vectorial force */
1309 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1310 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1311 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1313 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1314 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1315 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1319 /**************************
1320 * CALCULATE INTERACTIONS *
1321 **************************/
1323 if (gmx_mm_any_lt(rsq13,rcutoff2))
1326 /* REACTION-FIELD ELECTROSTATICS */
1327 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1329 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1333 fscal = _mm_and_ps(fscal,cutoff_mask);
1335 /* Update vectorial force */
1336 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1337 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1338 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1340 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1341 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1342 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1346 /**************************
1347 * CALCULATE INTERACTIONS *
1348 **************************/
1350 if (gmx_mm_any_lt(rsq21,rcutoff2))
1353 /* REACTION-FIELD ELECTROSTATICS */
1354 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1356 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1360 fscal = _mm_and_ps(fscal,cutoff_mask);
1362 /* Update vectorial force */
1363 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1364 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1365 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1367 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1368 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1369 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1373 /**************************
1374 * CALCULATE INTERACTIONS *
1375 **************************/
1377 if (gmx_mm_any_lt(rsq22,rcutoff2))
1380 /* REACTION-FIELD ELECTROSTATICS */
1381 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1383 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1387 fscal = _mm_and_ps(fscal,cutoff_mask);
1389 /* Update vectorial force */
1390 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1391 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1392 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1394 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1395 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1396 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1400 /**************************
1401 * CALCULATE INTERACTIONS *
1402 **************************/
1404 if (gmx_mm_any_lt(rsq23,rcutoff2))
1407 /* REACTION-FIELD ELECTROSTATICS */
1408 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1410 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1414 fscal = _mm_and_ps(fscal,cutoff_mask);
1416 /* Update vectorial force */
1417 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1418 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1419 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1421 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1422 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1423 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1427 /**************************
1428 * CALCULATE INTERACTIONS *
1429 **************************/
1431 if (gmx_mm_any_lt(rsq31,rcutoff2))
1434 /* REACTION-FIELD ELECTROSTATICS */
1435 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1437 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1441 fscal = _mm_and_ps(fscal,cutoff_mask);
1443 /* Update vectorial force */
1444 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1445 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1446 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1448 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1449 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1450 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1454 /**************************
1455 * CALCULATE INTERACTIONS *
1456 **************************/
1458 if (gmx_mm_any_lt(rsq32,rcutoff2))
1461 /* REACTION-FIELD ELECTROSTATICS */
1462 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1464 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1468 fscal = _mm_and_ps(fscal,cutoff_mask);
1470 /* Update vectorial force */
1471 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1472 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1473 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1475 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1476 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1477 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1481 /**************************
1482 * CALCULATE INTERACTIONS *
1483 **************************/
1485 if (gmx_mm_any_lt(rsq33,rcutoff2))
1488 /* REACTION-FIELD ELECTROSTATICS */
1489 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1491 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1495 fscal = _mm_and_ps(fscal,cutoff_mask);
1497 /* Update vectorial force */
1498 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1499 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1500 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1502 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1503 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1504 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1508 fjptrA = f+j_coord_offsetA;
1509 fjptrB = f+j_coord_offsetB;
1510 fjptrC = f+j_coord_offsetC;
1511 fjptrD = f+j_coord_offsetD;
1513 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1514 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1516 /* Inner loop uses 297 flops */
1519 if(jidx<j_index_end)
1522 /* Get j neighbor index, and coordinate index */
1523 jnrlistA = jjnr[jidx];
1524 jnrlistB = jjnr[jidx+1];
1525 jnrlistC = jjnr[jidx+2];
1526 jnrlistD = jjnr[jidx+3];
1527 /* Sign of each element will be negative for non-real atoms.
1528 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1529 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1531 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1532 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1533 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1534 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1535 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1536 j_coord_offsetA = DIM*jnrA;
1537 j_coord_offsetB = DIM*jnrB;
1538 j_coord_offsetC = DIM*jnrC;
1539 j_coord_offsetD = DIM*jnrD;
1541 /* load j atom coordinates */
1542 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1543 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1544 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1546 /* Calculate displacement vector */
1547 dx11 = _mm_sub_ps(ix1,jx1);
1548 dy11 = _mm_sub_ps(iy1,jy1);
1549 dz11 = _mm_sub_ps(iz1,jz1);
1550 dx12 = _mm_sub_ps(ix1,jx2);
1551 dy12 = _mm_sub_ps(iy1,jy2);
1552 dz12 = _mm_sub_ps(iz1,jz2);
1553 dx13 = _mm_sub_ps(ix1,jx3);
1554 dy13 = _mm_sub_ps(iy1,jy3);
1555 dz13 = _mm_sub_ps(iz1,jz3);
1556 dx21 = _mm_sub_ps(ix2,jx1);
1557 dy21 = _mm_sub_ps(iy2,jy1);
1558 dz21 = _mm_sub_ps(iz2,jz1);
1559 dx22 = _mm_sub_ps(ix2,jx2);
1560 dy22 = _mm_sub_ps(iy2,jy2);
1561 dz22 = _mm_sub_ps(iz2,jz2);
1562 dx23 = _mm_sub_ps(ix2,jx3);
1563 dy23 = _mm_sub_ps(iy2,jy3);
1564 dz23 = _mm_sub_ps(iz2,jz3);
1565 dx31 = _mm_sub_ps(ix3,jx1);
1566 dy31 = _mm_sub_ps(iy3,jy1);
1567 dz31 = _mm_sub_ps(iz3,jz1);
1568 dx32 = _mm_sub_ps(ix3,jx2);
1569 dy32 = _mm_sub_ps(iy3,jy2);
1570 dz32 = _mm_sub_ps(iz3,jz2);
1571 dx33 = _mm_sub_ps(ix3,jx3);
1572 dy33 = _mm_sub_ps(iy3,jy3);
1573 dz33 = _mm_sub_ps(iz3,jz3);
1575 /* Calculate squared distance and things based on it */
1576 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1577 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1578 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1579 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1580 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1581 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1582 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1583 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1584 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1586 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1587 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1588 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1589 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1590 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1591 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1592 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1593 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1594 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1596 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1597 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1598 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1599 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1600 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1601 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1602 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1603 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1604 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1606 fjx1 = _mm_setzero_ps();
1607 fjy1 = _mm_setzero_ps();
1608 fjz1 = _mm_setzero_ps();
1609 fjx2 = _mm_setzero_ps();
1610 fjy2 = _mm_setzero_ps();
1611 fjz2 = _mm_setzero_ps();
1612 fjx3 = _mm_setzero_ps();
1613 fjy3 = _mm_setzero_ps();
1614 fjz3 = _mm_setzero_ps();
1616 /**************************
1617 * CALCULATE INTERACTIONS *
1618 **************************/
1620 if (gmx_mm_any_lt(rsq11,rcutoff2))
1623 /* REACTION-FIELD ELECTROSTATICS */
1624 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1626 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1630 fscal = _mm_and_ps(fscal,cutoff_mask);
1632 fscal = _mm_andnot_ps(dummy_mask,fscal);
1634 /* Update vectorial force */
1635 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1636 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1637 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1639 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1640 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1641 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1645 /**************************
1646 * CALCULATE INTERACTIONS *
1647 **************************/
1649 if (gmx_mm_any_lt(rsq12,rcutoff2))
1652 /* REACTION-FIELD ELECTROSTATICS */
1653 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1655 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1659 fscal = _mm_and_ps(fscal,cutoff_mask);
1661 fscal = _mm_andnot_ps(dummy_mask,fscal);
1663 /* Update vectorial force */
1664 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1665 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1666 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1668 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1669 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1670 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1674 /**************************
1675 * CALCULATE INTERACTIONS *
1676 **************************/
1678 if (gmx_mm_any_lt(rsq13,rcutoff2))
1681 /* REACTION-FIELD ELECTROSTATICS */
1682 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1684 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1688 fscal = _mm_and_ps(fscal,cutoff_mask);
1690 fscal = _mm_andnot_ps(dummy_mask,fscal);
1692 /* Update vectorial force */
1693 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1694 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1695 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1697 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1698 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1699 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1703 /**************************
1704 * CALCULATE INTERACTIONS *
1705 **************************/
1707 if (gmx_mm_any_lt(rsq21,rcutoff2))
1710 /* REACTION-FIELD ELECTROSTATICS */
1711 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1713 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1717 fscal = _mm_and_ps(fscal,cutoff_mask);
1719 fscal = _mm_andnot_ps(dummy_mask,fscal);
1721 /* Update vectorial force */
1722 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1723 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1724 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1726 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1727 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1728 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1732 /**************************
1733 * CALCULATE INTERACTIONS *
1734 **************************/
1736 if (gmx_mm_any_lt(rsq22,rcutoff2))
1739 /* REACTION-FIELD ELECTROSTATICS */
1740 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1742 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1746 fscal = _mm_and_ps(fscal,cutoff_mask);
1748 fscal = _mm_andnot_ps(dummy_mask,fscal);
1750 /* Update vectorial force */
1751 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1752 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1753 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1755 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1756 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1757 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1761 /**************************
1762 * CALCULATE INTERACTIONS *
1763 **************************/
1765 if (gmx_mm_any_lt(rsq23,rcutoff2))
1768 /* REACTION-FIELD ELECTROSTATICS */
1769 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1771 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1775 fscal = _mm_and_ps(fscal,cutoff_mask);
1777 fscal = _mm_andnot_ps(dummy_mask,fscal);
1779 /* Update vectorial force */
1780 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1781 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1782 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1784 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1785 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1786 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1790 /**************************
1791 * CALCULATE INTERACTIONS *
1792 **************************/
1794 if (gmx_mm_any_lt(rsq31,rcutoff2))
1797 /* REACTION-FIELD ELECTROSTATICS */
1798 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1800 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1804 fscal = _mm_and_ps(fscal,cutoff_mask);
1806 fscal = _mm_andnot_ps(dummy_mask,fscal);
1808 /* Update vectorial force */
1809 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1810 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1811 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1813 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1814 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1815 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1819 /**************************
1820 * CALCULATE INTERACTIONS *
1821 **************************/
1823 if (gmx_mm_any_lt(rsq32,rcutoff2))
1826 /* REACTION-FIELD ELECTROSTATICS */
1827 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1829 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1833 fscal = _mm_and_ps(fscal,cutoff_mask);
1835 fscal = _mm_andnot_ps(dummy_mask,fscal);
1837 /* Update vectorial force */
1838 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1839 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1840 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1842 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1843 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1844 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1848 /**************************
1849 * CALCULATE INTERACTIONS *
1850 **************************/
1852 if (gmx_mm_any_lt(rsq33,rcutoff2))
1855 /* REACTION-FIELD ELECTROSTATICS */
1856 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1858 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1862 fscal = _mm_and_ps(fscal,cutoff_mask);
1864 fscal = _mm_andnot_ps(dummy_mask,fscal);
1866 /* Update vectorial force */
1867 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1868 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1869 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1871 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1872 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1873 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1877 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1878 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1879 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1880 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1882 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1883 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1885 /* Inner loop uses 297 flops */
1888 /* End of innermost loop */
1890 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1891 f+i_coord_offset+DIM,fshift+i_shift_offset);
1893 /* Increment number of inner iterations */
1894 inneriter += j_index_end - j_index_start;
1896 /* Outer loop uses 18 flops */
1899 /* Increment number of outer iterations */
1902 /* Update outer/inner flops */
1904 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*297);