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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_avx_128_fma_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
89 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
90 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
92 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
94 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
95 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
96 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
97 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
98 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
99 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
100 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
101 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
102 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
103 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128 dummy_mask,cutoff_mask;
107 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
108 __m128 one = _mm_set1_ps(1.0);
109 __m128 two = _mm_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123 krf = _mm_set1_ps(fr->ic->k_rf);
124 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
125 crf = _mm_set1_ps(fr->ic->c_rf);
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
130 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
131 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
133 jq1 = _mm_set1_ps(charge[inr+1]);
134 jq2 = _mm_set1_ps(charge[inr+2]);
135 jq3 = _mm_set1_ps(charge[inr+3]);
136 qq11 = _mm_mul_ps(iq1,jq1);
137 qq12 = _mm_mul_ps(iq1,jq2);
138 qq13 = _mm_mul_ps(iq1,jq3);
139 qq21 = _mm_mul_ps(iq2,jq1);
140 qq22 = _mm_mul_ps(iq2,jq2);
141 qq23 = _mm_mul_ps(iq2,jq3);
142 qq31 = _mm_mul_ps(iq3,jq1);
143 qq32 = _mm_mul_ps(iq3,jq2);
144 qq33 = _mm_mul_ps(iq3,jq3);
146 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
147 rcutoff_scalar = fr->rcoulomb;
148 rcutoff = _mm_set1_ps(rcutoff_scalar);
149 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
151 /* Avoid stupid compiler warnings */
152 jnrA = jnrB = jnrC = jnrD = 0;
161 for(iidx=0;iidx<4*DIM;iidx++)
166 /* Start outer loop over neighborlists */
167 for(iidx=0; iidx<nri; iidx++)
169 /* Load shift vector for this list */
170 i_shift_offset = DIM*shiftidx[iidx];
172 /* Load limits for loop over neighbors */
173 j_index_start = jindex[iidx];
174 j_index_end = jindex[iidx+1];
176 /* Get outer coordinate index */
178 i_coord_offset = DIM*inr;
180 /* Load i particle coords and add shift vector */
181 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
182 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
184 fix1 = _mm_setzero_ps();
185 fiy1 = _mm_setzero_ps();
186 fiz1 = _mm_setzero_ps();
187 fix2 = _mm_setzero_ps();
188 fiy2 = _mm_setzero_ps();
189 fiz2 = _mm_setzero_ps();
190 fix3 = _mm_setzero_ps();
191 fiy3 = _mm_setzero_ps();
192 fiz3 = _mm_setzero_ps();
194 /* Reset potential sums */
195 velecsum = _mm_setzero_ps();
197 /* Start inner kernel loop */
198 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
201 /* Get j neighbor index, and coordinate index */
206 j_coord_offsetA = DIM*jnrA;
207 j_coord_offsetB = DIM*jnrB;
208 j_coord_offsetC = DIM*jnrC;
209 j_coord_offsetD = DIM*jnrD;
211 /* load j atom coordinates */
212 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
213 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
214 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
216 /* Calculate displacement vector */
217 dx11 = _mm_sub_ps(ix1,jx1);
218 dy11 = _mm_sub_ps(iy1,jy1);
219 dz11 = _mm_sub_ps(iz1,jz1);
220 dx12 = _mm_sub_ps(ix1,jx2);
221 dy12 = _mm_sub_ps(iy1,jy2);
222 dz12 = _mm_sub_ps(iz1,jz2);
223 dx13 = _mm_sub_ps(ix1,jx3);
224 dy13 = _mm_sub_ps(iy1,jy3);
225 dz13 = _mm_sub_ps(iz1,jz3);
226 dx21 = _mm_sub_ps(ix2,jx1);
227 dy21 = _mm_sub_ps(iy2,jy1);
228 dz21 = _mm_sub_ps(iz2,jz1);
229 dx22 = _mm_sub_ps(ix2,jx2);
230 dy22 = _mm_sub_ps(iy2,jy2);
231 dz22 = _mm_sub_ps(iz2,jz2);
232 dx23 = _mm_sub_ps(ix2,jx3);
233 dy23 = _mm_sub_ps(iy2,jy3);
234 dz23 = _mm_sub_ps(iz2,jz3);
235 dx31 = _mm_sub_ps(ix3,jx1);
236 dy31 = _mm_sub_ps(iy3,jy1);
237 dz31 = _mm_sub_ps(iz3,jz1);
238 dx32 = _mm_sub_ps(ix3,jx2);
239 dy32 = _mm_sub_ps(iy3,jy2);
240 dz32 = _mm_sub_ps(iz3,jz2);
241 dx33 = _mm_sub_ps(ix3,jx3);
242 dy33 = _mm_sub_ps(iy3,jy3);
243 dz33 = _mm_sub_ps(iz3,jz3);
245 /* Calculate squared distance and things based on it */
246 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
247 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
248 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
249 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
250 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
251 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
252 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
253 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
254 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
256 rinv11 = gmx_mm_invsqrt_ps(rsq11);
257 rinv12 = gmx_mm_invsqrt_ps(rsq12);
258 rinv13 = gmx_mm_invsqrt_ps(rsq13);
259 rinv21 = gmx_mm_invsqrt_ps(rsq21);
260 rinv22 = gmx_mm_invsqrt_ps(rsq22);
261 rinv23 = gmx_mm_invsqrt_ps(rsq23);
262 rinv31 = gmx_mm_invsqrt_ps(rsq31);
263 rinv32 = gmx_mm_invsqrt_ps(rsq32);
264 rinv33 = gmx_mm_invsqrt_ps(rsq33);
266 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
267 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
268 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
269 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
270 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
271 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
272 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
273 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
274 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
276 fjx1 = _mm_setzero_ps();
277 fjy1 = _mm_setzero_ps();
278 fjz1 = _mm_setzero_ps();
279 fjx2 = _mm_setzero_ps();
280 fjy2 = _mm_setzero_ps();
281 fjz2 = _mm_setzero_ps();
282 fjx3 = _mm_setzero_ps();
283 fjy3 = _mm_setzero_ps();
284 fjz3 = _mm_setzero_ps();
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 if (gmx_mm_any_lt(rsq11,rcutoff2))
293 /* REACTION-FIELD ELECTROSTATICS */
294 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
295 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
297 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velec = _mm_and_ps(velec,cutoff_mask);
301 velecsum = _mm_add_ps(velecsum,velec);
305 fscal = _mm_and_ps(fscal,cutoff_mask);
307 /* Update vectorial force */
308 fix1 = _mm_macc_ps(dx11,fscal,fix1);
309 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
310 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
312 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
313 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
314 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 if (gmx_mm_any_lt(rsq12,rcutoff2))
325 /* REACTION-FIELD ELECTROSTATICS */
326 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
327 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
329 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
331 /* Update potential sum for this i atom from the interaction with this j atom. */
332 velec = _mm_and_ps(velec,cutoff_mask);
333 velecsum = _mm_add_ps(velecsum,velec);
337 fscal = _mm_and_ps(fscal,cutoff_mask);
339 /* Update vectorial force */
340 fix1 = _mm_macc_ps(dx12,fscal,fix1);
341 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
342 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
344 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
345 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
346 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
350 /**************************
351 * CALCULATE INTERACTIONS *
352 **************************/
354 if (gmx_mm_any_lt(rsq13,rcutoff2))
357 /* REACTION-FIELD ELECTROSTATICS */
358 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
359 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
361 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velec = _mm_and_ps(velec,cutoff_mask);
365 velecsum = _mm_add_ps(velecsum,velec);
369 fscal = _mm_and_ps(fscal,cutoff_mask);
371 /* Update vectorial force */
372 fix1 = _mm_macc_ps(dx13,fscal,fix1);
373 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
374 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
376 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
377 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
378 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 if (gmx_mm_any_lt(rsq21,rcutoff2))
389 /* REACTION-FIELD ELECTROSTATICS */
390 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
391 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
393 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velec = _mm_and_ps(velec,cutoff_mask);
397 velecsum = _mm_add_ps(velecsum,velec);
401 fscal = _mm_and_ps(fscal,cutoff_mask);
403 /* Update vectorial force */
404 fix2 = _mm_macc_ps(dx21,fscal,fix2);
405 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
406 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
408 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
409 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
410 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
414 /**************************
415 * CALCULATE INTERACTIONS *
416 **************************/
418 if (gmx_mm_any_lt(rsq22,rcutoff2))
421 /* REACTION-FIELD ELECTROSTATICS */
422 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
423 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
425 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
427 /* Update potential sum for this i atom from the interaction with this j atom. */
428 velec = _mm_and_ps(velec,cutoff_mask);
429 velecsum = _mm_add_ps(velecsum,velec);
433 fscal = _mm_and_ps(fscal,cutoff_mask);
435 /* Update vectorial force */
436 fix2 = _mm_macc_ps(dx22,fscal,fix2);
437 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
438 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
440 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
441 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
442 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
446 /**************************
447 * CALCULATE INTERACTIONS *
448 **************************/
450 if (gmx_mm_any_lt(rsq23,rcutoff2))
453 /* REACTION-FIELD ELECTROSTATICS */
454 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
455 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
457 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
459 /* Update potential sum for this i atom from the interaction with this j atom. */
460 velec = _mm_and_ps(velec,cutoff_mask);
461 velecsum = _mm_add_ps(velecsum,velec);
465 fscal = _mm_and_ps(fscal,cutoff_mask);
467 /* Update vectorial force */
468 fix2 = _mm_macc_ps(dx23,fscal,fix2);
469 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
470 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
472 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
473 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
474 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 if (gmx_mm_any_lt(rsq31,rcutoff2))
485 /* REACTION-FIELD ELECTROSTATICS */
486 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
487 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
489 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
491 /* Update potential sum for this i atom from the interaction with this j atom. */
492 velec = _mm_and_ps(velec,cutoff_mask);
493 velecsum = _mm_add_ps(velecsum,velec);
497 fscal = _mm_and_ps(fscal,cutoff_mask);
499 /* Update vectorial force */
500 fix3 = _mm_macc_ps(dx31,fscal,fix3);
501 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
502 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
504 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
505 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
506 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
510 /**************************
511 * CALCULATE INTERACTIONS *
512 **************************/
514 if (gmx_mm_any_lt(rsq32,rcutoff2))
517 /* REACTION-FIELD ELECTROSTATICS */
518 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
519 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
521 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velec = _mm_and_ps(velec,cutoff_mask);
525 velecsum = _mm_add_ps(velecsum,velec);
529 fscal = _mm_and_ps(fscal,cutoff_mask);
531 /* Update vectorial force */
532 fix3 = _mm_macc_ps(dx32,fscal,fix3);
533 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
534 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
536 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
537 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
538 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 if (gmx_mm_any_lt(rsq33,rcutoff2))
549 /* REACTION-FIELD ELECTROSTATICS */
550 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
551 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
553 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
555 /* Update potential sum for this i atom from the interaction with this j atom. */
556 velec = _mm_and_ps(velec,cutoff_mask);
557 velecsum = _mm_add_ps(velecsum,velec);
561 fscal = _mm_and_ps(fscal,cutoff_mask);
563 /* Update vectorial force */
564 fix3 = _mm_macc_ps(dx33,fscal,fix3);
565 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
566 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
568 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
569 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
570 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
574 fjptrA = f+j_coord_offsetA;
575 fjptrB = f+j_coord_offsetB;
576 fjptrC = f+j_coord_offsetC;
577 fjptrD = f+j_coord_offsetD;
579 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
580 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
582 /* Inner loop uses 351 flops */
588 /* Get j neighbor index, and coordinate index */
589 jnrlistA = jjnr[jidx];
590 jnrlistB = jjnr[jidx+1];
591 jnrlistC = jjnr[jidx+2];
592 jnrlistD = jjnr[jidx+3];
593 /* Sign of each element will be negative for non-real atoms.
594 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
595 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
597 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
598 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
599 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
600 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
601 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
602 j_coord_offsetA = DIM*jnrA;
603 j_coord_offsetB = DIM*jnrB;
604 j_coord_offsetC = DIM*jnrC;
605 j_coord_offsetD = DIM*jnrD;
607 /* load j atom coordinates */
608 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
609 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
610 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
612 /* Calculate displacement vector */
613 dx11 = _mm_sub_ps(ix1,jx1);
614 dy11 = _mm_sub_ps(iy1,jy1);
615 dz11 = _mm_sub_ps(iz1,jz1);
616 dx12 = _mm_sub_ps(ix1,jx2);
617 dy12 = _mm_sub_ps(iy1,jy2);
618 dz12 = _mm_sub_ps(iz1,jz2);
619 dx13 = _mm_sub_ps(ix1,jx3);
620 dy13 = _mm_sub_ps(iy1,jy3);
621 dz13 = _mm_sub_ps(iz1,jz3);
622 dx21 = _mm_sub_ps(ix2,jx1);
623 dy21 = _mm_sub_ps(iy2,jy1);
624 dz21 = _mm_sub_ps(iz2,jz1);
625 dx22 = _mm_sub_ps(ix2,jx2);
626 dy22 = _mm_sub_ps(iy2,jy2);
627 dz22 = _mm_sub_ps(iz2,jz2);
628 dx23 = _mm_sub_ps(ix2,jx3);
629 dy23 = _mm_sub_ps(iy2,jy3);
630 dz23 = _mm_sub_ps(iz2,jz3);
631 dx31 = _mm_sub_ps(ix3,jx1);
632 dy31 = _mm_sub_ps(iy3,jy1);
633 dz31 = _mm_sub_ps(iz3,jz1);
634 dx32 = _mm_sub_ps(ix3,jx2);
635 dy32 = _mm_sub_ps(iy3,jy2);
636 dz32 = _mm_sub_ps(iz3,jz2);
637 dx33 = _mm_sub_ps(ix3,jx3);
638 dy33 = _mm_sub_ps(iy3,jy3);
639 dz33 = _mm_sub_ps(iz3,jz3);
641 /* Calculate squared distance and things based on it */
642 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
643 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
644 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
645 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
646 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
647 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
648 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
649 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
650 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
652 rinv11 = gmx_mm_invsqrt_ps(rsq11);
653 rinv12 = gmx_mm_invsqrt_ps(rsq12);
654 rinv13 = gmx_mm_invsqrt_ps(rsq13);
655 rinv21 = gmx_mm_invsqrt_ps(rsq21);
656 rinv22 = gmx_mm_invsqrt_ps(rsq22);
657 rinv23 = gmx_mm_invsqrt_ps(rsq23);
658 rinv31 = gmx_mm_invsqrt_ps(rsq31);
659 rinv32 = gmx_mm_invsqrt_ps(rsq32);
660 rinv33 = gmx_mm_invsqrt_ps(rsq33);
662 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
663 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
664 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
665 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
666 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
667 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
668 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
669 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
670 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
672 fjx1 = _mm_setzero_ps();
673 fjy1 = _mm_setzero_ps();
674 fjz1 = _mm_setzero_ps();
675 fjx2 = _mm_setzero_ps();
676 fjy2 = _mm_setzero_ps();
677 fjz2 = _mm_setzero_ps();
678 fjx3 = _mm_setzero_ps();
679 fjy3 = _mm_setzero_ps();
680 fjz3 = _mm_setzero_ps();
682 /**************************
683 * CALCULATE INTERACTIONS *
684 **************************/
686 if (gmx_mm_any_lt(rsq11,rcutoff2))
689 /* REACTION-FIELD ELECTROSTATICS */
690 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
691 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
693 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
695 /* Update potential sum for this i atom from the interaction with this j atom. */
696 velec = _mm_and_ps(velec,cutoff_mask);
697 velec = _mm_andnot_ps(dummy_mask,velec);
698 velecsum = _mm_add_ps(velecsum,velec);
702 fscal = _mm_and_ps(fscal,cutoff_mask);
704 fscal = _mm_andnot_ps(dummy_mask,fscal);
706 /* Update vectorial force */
707 fix1 = _mm_macc_ps(dx11,fscal,fix1);
708 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
709 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
711 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
712 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
713 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
717 /**************************
718 * CALCULATE INTERACTIONS *
719 **************************/
721 if (gmx_mm_any_lt(rsq12,rcutoff2))
724 /* REACTION-FIELD ELECTROSTATICS */
725 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
726 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
728 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
730 /* Update potential sum for this i atom from the interaction with this j atom. */
731 velec = _mm_and_ps(velec,cutoff_mask);
732 velec = _mm_andnot_ps(dummy_mask,velec);
733 velecsum = _mm_add_ps(velecsum,velec);
737 fscal = _mm_and_ps(fscal,cutoff_mask);
739 fscal = _mm_andnot_ps(dummy_mask,fscal);
741 /* Update vectorial force */
742 fix1 = _mm_macc_ps(dx12,fscal,fix1);
743 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
744 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
746 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
747 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
748 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
752 /**************************
753 * CALCULATE INTERACTIONS *
754 **************************/
756 if (gmx_mm_any_lt(rsq13,rcutoff2))
759 /* REACTION-FIELD ELECTROSTATICS */
760 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
761 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
763 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
765 /* Update potential sum for this i atom from the interaction with this j atom. */
766 velec = _mm_and_ps(velec,cutoff_mask);
767 velec = _mm_andnot_ps(dummy_mask,velec);
768 velecsum = _mm_add_ps(velecsum,velec);
772 fscal = _mm_and_ps(fscal,cutoff_mask);
774 fscal = _mm_andnot_ps(dummy_mask,fscal);
776 /* Update vectorial force */
777 fix1 = _mm_macc_ps(dx13,fscal,fix1);
778 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
779 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
781 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
782 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
783 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
787 /**************************
788 * CALCULATE INTERACTIONS *
789 **************************/
791 if (gmx_mm_any_lt(rsq21,rcutoff2))
794 /* REACTION-FIELD ELECTROSTATICS */
795 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
796 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
798 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
800 /* Update potential sum for this i atom from the interaction with this j atom. */
801 velec = _mm_and_ps(velec,cutoff_mask);
802 velec = _mm_andnot_ps(dummy_mask,velec);
803 velecsum = _mm_add_ps(velecsum,velec);
807 fscal = _mm_and_ps(fscal,cutoff_mask);
809 fscal = _mm_andnot_ps(dummy_mask,fscal);
811 /* Update vectorial force */
812 fix2 = _mm_macc_ps(dx21,fscal,fix2);
813 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
814 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
816 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
817 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
818 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
822 /**************************
823 * CALCULATE INTERACTIONS *
824 **************************/
826 if (gmx_mm_any_lt(rsq22,rcutoff2))
829 /* REACTION-FIELD ELECTROSTATICS */
830 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
831 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
833 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
835 /* Update potential sum for this i atom from the interaction with this j atom. */
836 velec = _mm_and_ps(velec,cutoff_mask);
837 velec = _mm_andnot_ps(dummy_mask,velec);
838 velecsum = _mm_add_ps(velecsum,velec);
842 fscal = _mm_and_ps(fscal,cutoff_mask);
844 fscal = _mm_andnot_ps(dummy_mask,fscal);
846 /* Update vectorial force */
847 fix2 = _mm_macc_ps(dx22,fscal,fix2);
848 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
849 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
851 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
852 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
853 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
857 /**************************
858 * CALCULATE INTERACTIONS *
859 **************************/
861 if (gmx_mm_any_lt(rsq23,rcutoff2))
864 /* REACTION-FIELD ELECTROSTATICS */
865 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
866 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
868 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
870 /* Update potential sum for this i atom from the interaction with this j atom. */
871 velec = _mm_and_ps(velec,cutoff_mask);
872 velec = _mm_andnot_ps(dummy_mask,velec);
873 velecsum = _mm_add_ps(velecsum,velec);
877 fscal = _mm_and_ps(fscal,cutoff_mask);
879 fscal = _mm_andnot_ps(dummy_mask,fscal);
881 /* Update vectorial force */
882 fix2 = _mm_macc_ps(dx23,fscal,fix2);
883 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
884 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
886 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
887 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
888 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 if (gmx_mm_any_lt(rsq31,rcutoff2))
899 /* REACTION-FIELD ELECTROSTATICS */
900 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
901 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
903 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
905 /* Update potential sum for this i atom from the interaction with this j atom. */
906 velec = _mm_and_ps(velec,cutoff_mask);
907 velec = _mm_andnot_ps(dummy_mask,velec);
908 velecsum = _mm_add_ps(velecsum,velec);
912 fscal = _mm_and_ps(fscal,cutoff_mask);
914 fscal = _mm_andnot_ps(dummy_mask,fscal);
916 /* Update vectorial force */
917 fix3 = _mm_macc_ps(dx31,fscal,fix3);
918 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
919 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
921 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
922 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
923 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 if (gmx_mm_any_lt(rsq32,rcutoff2))
934 /* REACTION-FIELD ELECTROSTATICS */
935 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
936 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
938 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
940 /* Update potential sum for this i atom from the interaction with this j atom. */
941 velec = _mm_and_ps(velec,cutoff_mask);
942 velec = _mm_andnot_ps(dummy_mask,velec);
943 velecsum = _mm_add_ps(velecsum,velec);
947 fscal = _mm_and_ps(fscal,cutoff_mask);
949 fscal = _mm_andnot_ps(dummy_mask,fscal);
951 /* Update vectorial force */
952 fix3 = _mm_macc_ps(dx32,fscal,fix3);
953 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
954 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
956 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
957 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
958 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
962 /**************************
963 * CALCULATE INTERACTIONS *
964 **************************/
966 if (gmx_mm_any_lt(rsq33,rcutoff2))
969 /* REACTION-FIELD ELECTROSTATICS */
970 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
971 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
973 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
975 /* Update potential sum for this i atom from the interaction with this j atom. */
976 velec = _mm_and_ps(velec,cutoff_mask);
977 velec = _mm_andnot_ps(dummy_mask,velec);
978 velecsum = _mm_add_ps(velecsum,velec);
982 fscal = _mm_and_ps(fscal,cutoff_mask);
984 fscal = _mm_andnot_ps(dummy_mask,fscal);
986 /* Update vectorial force */
987 fix3 = _mm_macc_ps(dx33,fscal,fix3);
988 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
989 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
991 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
992 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
993 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
997 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
998 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
999 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1000 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1002 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1003 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1005 /* Inner loop uses 351 flops */
1008 /* End of innermost loop */
1010 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1011 f+i_coord_offset+DIM,fshift+i_shift_offset);
1014 /* Update potential energies */
1015 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1017 /* Increment number of inner iterations */
1018 inneriter += j_index_end - j_index_start;
1020 /* Outer loop uses 19 flops */
1023 /* Increment number of outer iterations */
1026 /* Update outer/inner flops */
1028 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*351);
1031 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_avx_128_fma_single
1032 * Electrostatics interaction: ReactionField
1033 * VdW interaction: None
1034 * Geometry: Water4-Water4
1035 * Calculate force/pot: Force
1038 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_avx_128_fma_single
1039 (t_nblist * gmx_restrict nlist,
1040 rvec * gmx_restrict xx,
1041 rvec * gmx_restrict ff,
1042 t_forcerec * gmx_restrict fr,
1043 t_mdatoms * gmx_restrict mdatoms,
1044 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1045 t_nrnb * gmx_restrict nrnb)
1047 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1048 * just 0 for non-waters.
1049 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1050 * jnr indices corresponding to data put in the four positions in the SIMD register.
1052 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1053 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1054 int jnrA,jnrB,jnrC,jnrD;
1055 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1056 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1057 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1058 real rcutoff_scalar;
1059 real *shiftvec,*fshift,*x,*f;
1060 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1061 real scratch[4*DIM];
1062 __m128 fscal,rcutoff,rcutoff2,jidxall;
1064 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1066 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1068 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1069 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1070 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1071 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1072 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1073 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1074 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1075 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1076 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1077 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1078 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1079 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1080 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1081 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1082 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1083 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1084 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1086 __m128 dummy_mask,cutoff_mask;
1087 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1088 __m128 one = _mm_set1_ps(1.0);
1089 __m128 two = _mm_set1_ps(2.0);
1095 jindex = nlist->jindex;
1097 shiftidx = nlist->shift;
1099 shiftvec = fr->shift_vec[0];
1100 fshift = fr->fshift[0];
1101 facel = _mm_set1_ps(fr->epsfac);
1102 charge = mdatoms->chargeA;
1103 krf = _mm_set1_ps(fr->ic->k_rf);
1104 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1105 crf = _mm_set1_ps(fr->ic->c_rf);
1107 /* Setup water-specific parameters */
1108 inr = nlist->iinr[0];
1109 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1110 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1111 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1113 jq1 = _mm_set1_ps(charge[inr+1]);
1114 jq2 = _mm_set1_ps(charge[inr+2]);
1115 jq3 = _mm_set1_ps(charge[inr+3]);
1116 qq11 = _mm_mul_ps(iq1,jq1);
1117 qq12 = _mm_mul_ps(iq1,jq2);
1118 qq13 = _mm_mul_ps(iq1,jq3);
1119 qq21 = _mm_mul_ps(iq2,jq1);
1120 qq22 = _mm_mul_ps(iq2,jq2);
1121 qq23 = _mm_mul_ps(iq2,jq3);
1122 qq31 = _mm_mul_ps(iq3,jq1);
1123 qq32 = _mm_mul_ps(iq3,jq2);
1124 qq33 = _mm_mul_ps(iq3,jq3);
1126 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1127 rcutoff_scalar = fr->rcoulomb;
1128 rcutoff = _mm_set1_ps(rcutoff_scalar);
1129 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1131 /* Avoid stupid compiler warnings */
1132 jnrA = jnrB = jnrC = jnrD = 0;
1133 j_coord_offsetA = 0;
1134 j_coord_offsetB = 0;
1135 j_coord_offsetC = 0;
1136 j_coord_offsetD = 0;
1141 for(iidx=0;iidx<4*DIM;iidx++)
1143 scratch[iidx] = 0.0;
1146 /* Start outer loop over neighborlists */
1147 for(iidx=0; iidx<nri; iidx++)
1149 /* Load shift vector for this list */
1150 i_shift_offset = DIM*shiftidx[iidx];
1152 /* Load limits for loop over neighbors */
1153 j_index_start = jindex[iidx];
1154 j_index_end = jindex[iidx+1];
1156 /* Get outer coordinate index */
1158 i_coord_offset = DIM*inr;
1160 /* Load i particle coords and add shift vector */
1161 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1162 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1164 fix1 = _mm_setzero_ps();
1165 fiy1 = _mm_setzero_ps();
1166 fiz1 = _mm_setzero_ps();
1167 fix2 = _mm_setzero_ps();
1168 fiy2 = _mm_setzero_ps();
1169 fiz2 = _mm_setzero_ps();
1170 fix3 = _mm_setzero_ps();
1171 fiy3 = _mm_setzero_ps();
1172 fiz3 = _mm_setzero_ps();
1174 /* Start inner kernel loop */
1175 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1178 /* Get j neighbor index, and coordinate index */
1180 jnrB = jjnr[jidx+1];
1181 jnrC = jjnr[jidx+2];
1182 jnrD = jjnr[jidx+3];
1183 j_coord_offsetA = DIM*jnrA;
1184 j_coord_offsetB = DIM*jnrB;
1185 j_coord_offsetC = DIM*jnrC;
1186 j_coord_offsetD = DIM*jnrD;
1188 /* load j atom coordinates */
1189 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1190 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1191 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1193 /* Calculate displacement vector */
1194 dx11 = _mm_sub_ps(ix1,jx1);
1195 dy11 = _mm_sub_ps(iy1,jy1);
1196 dz11 = _mm_sub_ps(iz1,jz1);
1197 dx12 = _mm_sub_ps(ix1,jx2);
1198 dy12 = _mm_sub_ps(iy1,jy2);
1199 dz12 = _mm_sub_ps(iz1,jz2);
1200 dx13 = _mm_sub_ps(ix1,jx3);
1201 dy13 = _mm_sub_ps(iy1,jy3);
1202 dz13 = _mm_sub_ps(iz1,jz3);
1203 dx21 = _mm_sub_ps(ix2,jx1);
1204 dy21 = _mm_sub_ps(iy2,jy1);
1205 dz21 = _mm_sub_ps(iz2,jz1);
1206 dx22 = _mm_sub_ps(ix2,jx2);
1207 dy22 = _mm_sub_ps(iy2,jy2);
1208 dz22 = _mm_sub_ps(iz2,jz2);
1209 dx23 = _mm_sub_ps(ix2,jx3);
1210 dy23 = _mm_sub_ps(iy2,jy3);
1211 dz23 = _mm_sub_ps(iz2,jz3);
1212 dx31 = _mm_sub_ps(ix3,jx1);
1213 dy31 = _mm_sub_ps(iy3,jy1);
1214 dz31 = _mm_sub_ps(iz3,jz1);
1215 dx32 = _mm_sub_ps(ix3,jx2);
1216 dy32 = _mm_sub_ps(iy3,jy2);
1217 dz32 = _mm_sub_ps(iz3,jz2);
1218 dx33 = _mm_sub_ps(ix3,jx3);
1219 dy33 = _mm_sub_ps(iy3,jy3);
1220 dz33 = _mm_sub_ps(iz3,jz3);
1222 /* Calculate squared distance and things based on it */
1223 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1224 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1225 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1226 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1227 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1228 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1229 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1230 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1231 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1233 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1234 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1235 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1236 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1237 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1238 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1239 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1240 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1241 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1243 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1244 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1245 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1246 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1247 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1248 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1249 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1250 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1251 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1253 fjx1 = _mm_setzero_ps();
1254 fjy1 = _mm_setzero_ps();
1255 fjz1 = _mm_setzero_ps();
1256 fjx2 = _mm_setzero_ps();
1257 fjy2 = _mm_setzero_ps();
1258 fjz2 = _mm_setzero_ps();
1259 fjx3 = _mm_setzero_ps();
1260 fjy3 = _mm_setzero_ps();
1261 fjz3 = _mm_setzero_ps();
1263 /**************************
1264 * CALCULATE INTERACTIONS *
1265 **************************/
1267 if (gmx_mm_any_lt(rsq11,rcutoff2))
1270 /* REACTION-FIELD ELECTROSTATICS */
1271 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1273 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1277 fscal = _mm_and_ps(fscal,cutoff_mask);
1279 /* Update vectorial force */
1280 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1281 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1282 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1284 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1285 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1286 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1290 /**************************
1291 * CALCULATE INTERACTIONS *
1292 **************************/
1294 if (gmx_mm_any_lt(rsq12,rcutoff2))
1297 /* REACTION-FIELD ELECTROSTATICS */
1298 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1300 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1304 fscal = _mm_and_ps(fscal,cutoff_mask);
1306 /* Update vectorial force */
1307 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1308 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1309 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1311 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1312 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1313 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1317 /**************************
1318 * CALCULATE INTERACTIONS *
1319 **************************/
1321 if (gmx_mm_any_lt(rsq13,rcutoff2))
1324 /* REACTION-FIELD ELECTROSTATICS */
1325 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1327 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1331 fscal = _mm_and_ps(fscal,cutoff_mask);
1333 /* Update vectorial force */
1334 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1335 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1336 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1338 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1339 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1340 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1344 /**************************
1345 * CALCULATE INTERACTIONS *
1346 **************************/
1348 if (gmx_mm_any_lt(rsq21,rcutoff2))
1351 /* REACTION-FIELD ELECTROSTATICS */
1352 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1354 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1358 fscal = _mm_and_ps(fscal,cutoff_mask);
1360 /* Update vectorial force */
1361 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1362 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1363 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1365 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1366 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1367 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1371 /**************************
1372 * CALCULATE INTERACTIONS *
1373 **************************/
1375 if (gmx_mm_any_lt(rsq22,rcutoff2))
1378 /* REACTION-FIELD ELECTROSTATICS */
1379 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1381 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1385 fscal = _mm_and_ps(fscal,cutoff_mask);
1387 /* Update vectorial force */
1388 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1389 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1390 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1392 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1393 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1394 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1398 /**************************
1399 * CALCULATE INTERACTIONS *
1400 **************************/
1402 if (gmx_mm_any_lt(rsq23,rcutoff2))
1405 /* REACTION-FIELD ELECTROSTATICS */
1406 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1408 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1412 fscal = _mm_and_ps(fscal,cutoff_mask);
1414 /* Update vectorial force */
1415 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1416 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1417 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1419 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1420 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1421 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1425 /**************************
1426 * CALCULATE INTERACTIONS *
1427 **************************/
1429 if (gmx_mm_any_lt(rsq31,rcutoff2))
1432 /* REACTION-FIELD ELECTROSTATICS */
1433 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1435 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1439 fscal = _mm_and_ps(fscal,cutoff_mask);
1441 /* Update vectorial force */
1442 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1443 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1444 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1446 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1447 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1448 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1452 /**************************
1453 * CALCULATE INTERACTIONS *
1454 **************************/
1456 if (gmx_mm_any_lt(rsq32,rcutoff2))
1459 /* REACTION-FIELD ELECTROSTATICS */
1460 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1462 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1466 fscal = _mm_and_ps(fscal,cutoff_mask);
1468 /* Update vectorial force */
1469 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1470 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1471 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1473 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1474 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1475 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1479 /**************************
1480 * CALCULATE INTERACTIONS *
1481 **************************/
1483 if (gmx_mm_any_lt(rsq33,rcutoff2))
1486 /* REACTION-FIELD ELECTROSTATICS */
1487 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1489 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1493 fscal = _mm_and_ps(fscal,cutoff_mask);
1495 /* Update vectorial force */
1496 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1497 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1498 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1500 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1501 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1502 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1506 fjptrA = f+j_coord_offsetA;
1507 fjptrB = f+j_coord_offsetB;
1508 fjptrC = f+j_coord_offsetC;
1509 fjptrD = f+j_coord_offsetD;
1511 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1512 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1514 /* Inner loop uses 297 flops */
1517 if(jidx<j_index_end)
1520 /* Get j neighbor index, and coordinate index */
1521 jnrlistA = jjnr[jidx];
1522 jnrlistB = jjnr[jidx+1];
1523 jnrlistC = jjnr[jidx+2];
1524 jnrlistD = jjnr[jidx+3];
1525 /* Sign of each element will be negative for non-real atoms.
1526 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1527 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1529 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1530 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1531 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1532 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1533 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1534 j_coord_offsetA = DIM*jnrA;
1535 j_coord_offsetB = DIM*jnrB;
1536 j_coord_offsetC = DIM*jnrC;
1537 j_coord_offsetD = DIM*jnrD;
1539 /* load j atom coordinates */
1540 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1541 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1542 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1544 /* Calculate displacement vector */
1545 dx11 = _mm_sub_ps(ix1,jx1);
1546 dy11 = _mm_sub_ps(iy1,jy1);
1547 dz11 = _mm_sub_ps(iz1,jz1);
1548 dx12 = _mm_sub_ps(ix1,jx2);
1549 dy12 = _mm_sub_ps(iy1,jy2);
1550 dz12 = _mm_sub_ps(iz1,jz2);
1551 dx13 = _mm_sub_ps(ix1,jx3);
1552 dy13 = _mm_sub_ps(iy1,jy3);
1553 dz13 = _mm_sub_ps(iz1,jz3);
1554 dx21 = _mm_sub_ps(ix2,jx1);
1555 dy21 = _mm_sub_ps(iy2,jy1);
1556 dz21 = _mm_sub_ps(iz2,jz1);
1557 dx22 = _mm_sub_ps(ix2,jx2);
1558 dy22 = _mm_sub_ps(iy2,jy2);
1559 dz22 = _mm_sub_ps(iz2,jz2);
1560 dx23 = _mm_sub_ps(ix2,jx3);
1561 dy23 = _mm_sub_ps(iy2,jy3);
1562 dz23 = _mm_sub_ps(iz2,jz3);
1563 dx31 = _mm_sub_ps(ix3,jx1);
1564 dy31 = _mm_sub_ps(iy3,jy1);
1565 dz31 = _mm_sub_ps(iz3,jz1);
1566 dx32 = _mm_sub_ps(ix3,jx2);
1567 dy32 = _mm_sub_ps(iy3,jy2);
1568 dz32 = _mm_sub_ps(iz3,jz2);
1569 dx33 = _mm_sub_ps(ix3,jx3);
1570 dy33 = _mm_sub_ps(iy3,jy3);
1571 dz33 = _mm_sub_ps(iz3,jz3);
1573 /* Calculate squared distance and things based on it */
1574 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1575 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1576 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1577 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1578 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1579 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1580 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1581 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1582 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1584 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1585 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1586 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1587 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1588 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1589 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1590 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1591 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1592 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1594 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1595 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1596 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1597 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1598 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1599 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1600 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1601 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1602 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1604 fjx1 = _mm_setzero_ps();
1605 fjy1 = _mm_setzero_ps();
1606 fjz1 = _mm_setzero_ps();
1607 fjx2 = _mm_setzero_ps();
1608 fjy2 = _mm_setzero_ps();
1609 fjz2 = _mm_setzero_ps();
1610 fjx3 = _mm_setzero_ps();
1611 fjy3 = _mm_setzero_ps();
1612 fjz3 = _mm_setzero_ps();
1614 /**************************
1615 * CALCULATE INTERACTIONS *
1616 **************************/
1618 if (gmx_mm_any_lt(rsq11,rcutoff2))
1621 /* REACTION-FIELD ELECTROSTATICS */
1622 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1624 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1628 fscal = _mm_and_ps(fscal,cutoff_mask);
1630 fscal = _mm_andnot_ps(dummy_mask,fscal);
1632 /* Update vectorial force */
1633 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1634 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1635 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1637 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1638 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1639 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1643 /**************************
1644 * CALCULATE INTERACTIONS *
1645 **************************/
1647 if (gmx_mm_any_lt(rsq12,rcutoff2))
1650 /* REACTION-FIELD ELECTROSTATICS */
1651 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1653 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1657 fscal = _mm_and_ps(fscal,cutoff_mask);
1659 fscal = _mm_andnot_ps(dummy_mask,fscal);
1661 /* Update vectorial force */
1662 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1663 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1664 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1666 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1667 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1668 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1672 /**************************
1673 * CALCULATE INTERACTIONS *
1674 **************************/
1676 if (gmx_mm_any_lt(rsq13,rcutoff2))
1679 /* REACTION-FIELD ELECTROSTATICS */
1680 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1682 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1686 fscal = _mm_and_ps(fscal,cutoff_mask);
1688 fscal = _mm_andnot_ps(dummy_mask,fscal);
1690 /* Update vectorial force */
1691 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1692 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1693 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1695 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1696 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1697 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1701 /**************************
1702 * CALCULATE INTERACTIONS *
1703 **************************/
1705 if (gmx_mm_any_lt(rsq21,rcutoff2))
1708 /* REACTION-FIELD ELECTROSTATICS */
1709 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1711 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1715 fscal = _mm_and_ps(fscal,cutoff_mask);
1717 fscal = _mm_andnot_ps(dummy_mask,fscal);
1719 /* Update vectorial force */
1720 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1721 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1722 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1724 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1725 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1726 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1730 /**************************
1731 * CALCULATE INTERACTIONS *
1732 **************************/
1734 if (gmx_mm_any_lt(rsq22,rcutoff2))
1737 /* REACTION-FIELD ELECTROSTATICS */
1738 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1740 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1744 fscal = _mm_and_ps(fscal,cutoff_mask);
1746 fscal = _mm_andnot_ps(dummy_mask,fscal);
1748 /* Update vectorial force */
1749 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1750 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1751 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1753 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1754 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1755 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1759 /**************************
1760 * CALCULATE INTERACTIONS *
1761 **************************/
1763 if (gmx_mm_any_lt(rsq23,rcutoff2))
1766 /* REACTION-FIELD ELECTROSTATICS */
1767 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1769 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1773 fscal = _mm_and_ps(fscal,cutoff_mask);
1775 fscal = _mm_andnot_ps(dummy_mask,fscal);
1777 /* Update vectorial force */
1778 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1779 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1780 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1782 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1783 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1784 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1788 /**************************
1789 * CALCULATE INTERACTIONS *
1790 **************************/
1792 if (gmx_mm_any_lt(rsq31,rcutoff2))
1795 /* REACTION-FIELD ELECTROSTATICS */
1796 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1798 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1802 fscal = _mm_and_ps(fscal,cutoff_mask);
1804 fscal = _mm_andnot_ps(dummy_mask,fscal);
1806 /* Update vectorial force */
1807 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1808 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1809 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1811 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1812 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1813 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1817 /**************************
1818 * CALCULATE INTERACTIONS *
1819 **************************/
1821 if (gmx_mm_any_lt(rsq32,rcutoff2))
1824 /* REACTION-FIELD ELECTROSTATICS */
1825 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1827 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1831 fscal = _mm_and_ps(fscal,cutoff_mask);
1833 fscal = _mm_andnot_ps(dummy_mask,fscal);
1835 /* Update vectorial force */
1836 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1837 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1838 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1840 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1841 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1842 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1846 /**************************
1847 * CALCULATE INTERACTIONS *
1848 **************************/
1850 if (gmx_mm_any_lt(rsq33,rcutoff2))
1853 /* REACTION-FIELD ELECTROSTATICS */
1854 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1856 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1860 fscal = _mm_and_ps(fscal,cutoff_mask);
1862 fscal = _mm_andnot_ps(dummy_mask,fscal);
1864 /* Update vectorial force */
1865 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1866 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1867 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1869 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1870 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1871 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1875 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1876 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1877 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1878 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1880 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1881 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1883 /* Inner loop uses 297 flops */
1886 /* End of innermost loop */
1888 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1889 f+i_coord_offset+DIM,fshift+i_shift_offset);
1891 /* Increment number of inner iterations */
1892 inneriter += j_index_end - j_index_start;
1894 /* Outer loop uses 18 flops */
1897 /* Increment number of outer iterations */
1900 /* Update outer/inner flops */
1902 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*297);