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36 * Note: this file was generated by the GROMACS sse2_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_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_sse2_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_sse2_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 SSE, 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 tx,ty,tz,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_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
295 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_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 /* Calculate temporary vectorial force */
308 tx = _mm_mul_ps(fscal,dx11);
309 ty = _mm_mul_ps(fscal,dy11);
310 tz = _mm_mul_ps(fscal,dz11);
312 /* Update vectorial force */
313 fix1 = _mm_add_ps(fix1,tx);
314 fiy1 = _mm_add_ps(fiy1,ty);
315 fiz1 = _mm_add_ps(fiz1,tz);
317 fjx1 = _mm_add_ps(fjx1,tx);
318 fjy1 = _mm_add_ps(fjy1,ty);
319 fjz1 = _mm_add_ps(fjz1,tz);
323 /**************************
324 * CALCULATE INTERACTIONS *
325 **************************/
327 if (gmx_mm_any_lt(rsq12,rcutoff2))
330 /* REACTION-FIELD ELECTROSTATICS */
331 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
332 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
334 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
336 /* Update potential sum for this i atom from the interaction with this j atom. */
337 velec = _mm_and_ps(velec,cutoff_mask);
338 velecsum = _mm_add_ps(velecsum,velec);
342 fscal = _mm_and_ps(fscal,cutoff_mask);
344 /* Calculate temporary vectorial force */
345 tx = _mm_mul_ps(fscal,dx12);
346 ty = _mm_mul_ps(fscal,dy12);
347 tz = _mm_mul_ps(fscal,dz12);
349 /* Update vectorial force */
350 fix1 = _mm_add_ps(fix1,tx);
351 fiy1 = _mm_add_ps(fiy1,ty);
352 fiz1 = _mm_add_ps(fiz1,tz);
354 fjx2 = _mm_add_ps(fjx2,tx);
355 fjy2 = _mm_add_ps(fjy2,ty);
356 fjz2 = _mm_add_ps(fjz2,tz);
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
364 if (gmx_mm_any_lt(rsq13,rcutoff2))
367 /* REACTION-FIELD ELECTROSTATICS */
368 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
369 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
371 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
373 /* Update potential sum for this i atom from the interaction with this j atom. */
374 velec = _mm_and_ps(velec,cutoff_mask);
375 velecsum = _mm_add_ps(velecsum,velec);
379 fscal = _mm_and_ps(fscal,cutoff_mask);
381 /* Calculate temporary vectorial force */
382 tx = _mm_mul_ps(fscal,dx13);
383 ty = _mm_mul_ps(fscal,dy13);
384 tz = _mm_mul_ps(fscal,dz13);
386 /* Update vectorial force */
387 fix1 = _mm_add_ps(fix1,tx);
388 fiy1 = _mm_add_ps(fiy1,ty);
389 fiz1 = _mm_add_ps(fiz1,tz);
391 fjx3 = _mm_add_ps(fjx3,tx);
392 fjy3 = _mm_add_ps(fjy3,ty);
393 fjz3 = _mm_add_ps(fjz3,tz);
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
401 if (gmx_mm_any_lt(rsq21,rcutoff2))
404 /* REACTION-FIELD ELECTROSTATICS */
405 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
406 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
408 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
410 /* Update potential sum for this i atom from the interaction with this j atom. */
411 velec = _mm_and_ps(velec,cutoff_mask);
412 velecsum = _mm_add_ps(velecsum,velec);
416 fscal = _mm_and_ps(fscal,cutoff_mask);
418 /* Calculate temporary vectorial force */
419 tx = _mm_mul_ps(fscal,dx21);
420 ty = _mm_mul_ps(fscal,dy21);
421 tz = _mm_mul_ps(fscal,dz21);
423 /* Update vectorial force */
424 fix2 = _mm_add_ps(fix2,tx);
425 fiy2 = _mm_add_ps(fiy2,ty);
426 fiz2 = _mm_add_ps(fiz2,tz);
428 fjx1 = _mm_add_ps(fjx1,tx);
429 fjy1 = _mm_add_ps(fjy1,ty);
430 fjz1 = _mm_add_ps(fjz1,tz);
434 /**************************
435 * CALCULATE INTERACTIONS *
436 **************************/
438 if (gmx_mm_any_lt(rsq22,rcutoff2))
441 /* REACTION-FIELD ELECTROSTATICS */
442 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
443 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
445 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
447 /* Update potential sum for this i atom from the interaction with this j atom. */
448 velec = _mm_and_ps(velec,cutoff_mask);
449 velecsum = _mm_add_ps(velecsum,velec);
453 fscal = _mm_and_ps(fscal,cutoff_mask);
455 /* Calculate temporary vectorial force */
456 tx = _mm_mul_ps(fscal,dx22);
457 ty = _mm_mul_ps(fscal,dy22);
458 tz = _mm_mul_ps(fscal,dz22);
460 /* Update vectorial force */
461 fix2 = _mm_add_ps(fix2,tx);
462 fiy2 = _mm_add_ps(fiy2,ty);
463 fiz2 = _mm_add_ps(fiz2,tz);
465 fjx2 = _mm_add_ps(fjx2,tx);
466 fjy2 = _mm_add_ps(fjy2,ty);
467 fjz2 = _mm_add_ps(fjz2,tz);
471 /**************************
472 * CALCULATE INTERACTIONS *
473 **************************/
475 if (gmx_mm_any_lt(rsq23,rcutoff2))
478 /* REACTION-FIELD ELECTROSTATICS */
479 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
480 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
482 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
484 /* Update potential sum for this i atom from the interaction with this j atom. */
485 velec = _mm_and_ps(velec,cutoff_mask);
486 velecsum = _mm_add_ps(velecsum,velec);
490 fscal = _mm_and_ps(fscal,cutoff_mask);
492 /* Calculate temporary vectorial force */
493 tx = _mm_mul_ps(fscal,dx23);
494 ty = _mm_mul_ps(fscal,dy23);
495 tz = _mm_mul_ps(fscal,dz23);
497 /* Update vectorial force */
498 fix2 = _mm_add_ps(fix2,tx);
499 fiy2 = _mm_add_ps(fiy2,ty);
500 fiz2 = _mm_add_ps(fiz2,tz);
502 fjx3 = _mm_add_ps(fjx3,tx);
503 fjy3 = _mm_add_ps(fjy3,ty);
504 fjz3 = _mm_add_ps(fjz3,tz);
508 /**************************
509 * CALCULATE INTERACTIONS *
510 **************************/
512 if (gmx_mm_any_lt(rsq31,rcutoff2))
515 /* REACTION-FIELD ELECTROSTATICS */
516 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
517 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
519 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
521 /* Update potential sum for this i atom from the interaction with this j atom. */
522 velec = _mm_and_ps(velec,cutoff_mask);
523 velecsum = _mm_add_ps(velecsum,velec);
527 fscal = _mm_and_ps(fscal,cutoff_mask);
529 /* Calculate temporary vectorial force */
530 tx = _mm_mul_ps(fscal,dx31);
531 ty = _mm_mul_ps(fscal,dy31);
532 tz = _mm_mul_ps(fscal,dz31);
534 /* Update vectorial force */
535 fix3 = _mm_add_ps(fix3,tx);
536 fiy3 = _mm_add_ps(fiy3,ty);
537 fiz3 = _mm_add_ps(fiz3,tz);
539 fjx1 = _mm_add_ps(fjx1,tx);
540 fjy1 = _mm_add_ps(fjy1,ty);
541 fjz1 = _mm_add_ps(fjz1,tz);
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
549 if (gmx_mm_any_lt(rsq32,rcutoff2))
552 /* REACTION-FIELD ELECTROSTATICS */
553 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
554 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
556 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
558 /* Update potential sum for this i atom from the interaction with this j atom. */
559 velec = _mm_and_ps(velec,cutoff_mask);
560 velecsum = _mm_add_ps(velecsum,velec);
564 fscal = _mm_and_ps(fscal,cutoff_mask);
566 /* Calculate temporary vectorial force */
567 tx = _mm_mul_ps(fscal,dx32);
568 ty = _mm_mul_ps(fscal,dy32);
569 tz = _mm_mul_ps(fscal,dz32);
571 /* Update vectorial force */
572 fix3 = _mm_add_ps(fix3,tx);
573 fiy3 = _mm_add_ps(fiy3,ty);
574 fiz3 = _mm_add_ps(fiz3,tz);
576 fjx2 = _mm_add_ps(fjx2,tx);
577 fjy2 = _mm_add_ps(fjy2,ty);
578 fjz2 = _mm_add_ps(fjz2,tz);
582 /**************************
583 * CALCULATE INTERACTIONS *
584 **************************/
586 if (gmx_mm_any_lt(rsq33,rcutoff2))
589 /* REACTION-FIELD ELECTROSTATICS */
590 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
591 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
593 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
595 /* Update potential sum for this i atom from the interaction with this j atom. */
596 velec = _mm_and_ps(velec,cutoff_mask);
597 velecsum = _mm_add_ps(velecsum,velec);
601 fscal = _mm_and_ps(fscal,cutoff_mask);
603 /* Calculate temporary vectorial force */
604 tx = _mm_mul_ps(fscal,dx33);
605 ty = _mm_mul_ps(fscal,dy33);
606 tz = _mm_mul_ps(fscal,dz33);
608 /* Update vectorial force */
609 fix3 = _mm_add_ps(fix3,tx);
610 fiy3 = _mm_add_ps(fiy3,ty);
611 fiz3 = _mm_add_ps(fiz3,tz);
613 fjx3 = _mm_add_ps(fjx3,tx);
614 fjy3 = _mm_add_ps(fjy3,ty);
615 fjz3 = _mm_add_ps(fjz3,tz);
619 fjptrA = f+j_coord_offsetA;
620 fjptrB = f+j_coord_offsetB;
621 fjptrC = f+j_coord_offsetC;
622 fjptrD = f+j_coord_offsetD;
624 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
625 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
627 /* Inner loop uses 324 flops */
633 /* Get j neighbor index, and coordinate index */
634 jnrlistA = jjnr[jidx];
635 jnrlistB = jjnr[jidx+1];
636 jnrlistC = jjnr[jidx+2];
637 jnrlistD = jjnr[jidx+3];
638 /* Sign of each element will be negative for non-real atoms.
639 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
640 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
642 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
643 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
644 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
645 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
646 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
647 j_coord_offsetA = DIM*jnrA;
648 j_coord_offsetB = DIM*jnrB;
649 j_coord_offsetC = DIM*jnrC;
650 j_coord_offsetD = DIM*jnrD;
652 /* load j atom coordinates */
653 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
654 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
655 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
657 /* Calculate displacement vector */
658 dx11 = _mm_sub_ps(ix1,jx1);
659 dy11 = _mm_sub_ps(iy1,jy1);
660 dz11 = _mm_sub_ps(iz1,jz1);
661 dx12 = _mm_sub_ps(ix1,jx2);
662 dy12 = _mm_sub_ps(iy1,jy2);
663 dz12 = _mm_sub_ps(iz1,jz2);
664 dx13 = _mm_sub_ps(ix1,jx3);
665 dy13 = _mm_sub_ps(iy1,jy3);
666 dz13 = _mm_sub_ps(iz1,jz3);
667 dx21 = _mm_sub_ps(ix2,jx1);
668 dy21 = _mm_sub_ps(iy2,jy1);
669 dz21 = _mm_sub_ps(iz2,jz1);
670 dx22 = _mm_sub_ps(ix2,jx2);
671 dy22 = _mm_sub_ps(iy2,jy2);
672 dz22 = _mm_sub_ps(iz2,jz2);
673 dx23 = _mm_sub_ps(ix2,jx3);
674 dy23 = _mm_sub_ps(iy2,jy3);
675 dz23 = _mm_sub_ps(iz2,jz3);
676 dx31 = _mm_sub_ps(ix3,jx1);
677 dy31 = _mm_sub_ps(iy3,jy1);
678 dz31 = _mm_sub_ps(iz3,jz1);
679 dx32 = _mm_sub_ps(ix3,jx2);
680 dy32 = _mm_sub_ps(iy3,jy2);
681 dz32 = _mm_sub_ps(iz3,jz2);
682 dx33 = _mm_sub_ps(ix3,jx3);
683 dy33 = _mm_sub_ps(iy3,jy3);
684 dz33 = _mm_sub_ps(iz3,jz3);
686 /* Calculate squared distance and things based on it */
687 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
688 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
689 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
690 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
691 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
692 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
693 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
694 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
695 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
697 rinv11 = gmx_mm_invsqrt_ps(rsq11);
698 rinv12 = gmx_mm_invsqrt_ps(rsq12);
699 rinv13 = gmx_mm_invsqrt_ps(rsq13);
700 rinv21 = gmx_mm_invsqrt_ps(rsq21);
701 rinv22 = gmx_mm_invsqrt_ps(rsq22);
702 rinv23 = gmx_mm_invsqrt_ps(rsq23);
703 rinv31 = gmx_mm_invsqrt_ps(rsq31);
704 rinv32 = gmx_mm_invsqrt_ps(rsq32);
705 rinv33 = gmx_mm_invsqrt_ps(rsq33);
707 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
708 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
709 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
710 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
711 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
712 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
713 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
714 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
715 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
717 fjx1 = _mm_setzero_ps();
718 fjy1 = _mm_setzero_ps();
719 fjz1 = _mm_setzero_ps();
720 fjx2 = _mm_setzero_ps();
721 fjy2 = _mm_setzero_ps();
722 fjz2 = _mm_setzero_ps();
723 fjx3 = _mm_setzero_ps();
724 fjy3 = _mm_setzero_ps();
725 fjz3 = _mm_setzero_ps();
727 /**************************
728 * CALCULATE INTERACTIONS *
729 **************************/
731 if (gmx_mm_any_lt(rsq11,rcutoff2))
734 /* REACTION-FIELD ELECTROSTATICS */
735 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
736 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
738 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
740 /* Update potential sum for this i atom from the interaction with this j atom. */
741 velec = _mm_and_ps(velec,cutoff_mask);
742 velec = _mm_andnot_ps(dummy_mask,velec);
743 velecsum = _mm_add_ps(velecsum,velec);
747 fscal = _mm_and_ps(fscal,cutoff_mask);
749 fscal = _mm_andnot_ps(dummy_mask,fscal);
751 /* Calculate temporary vectorial force */
752 tx = _mm_mul_ps(fscal,dx11);
753 ty = _mm_mul_ps(fscal,dy11);
754 tz = _mm_mul_ps(fscal,dz11);
756 /* Update vectorial force */
757 fix1 = _mm_add_ps(fix1,tx);
758 fiy1 = _mm_add_ps(fiy1,ty);
759 fiz1 = _mm_add_ps(fiz1,tz);
761 fjx1 = _mm_add_ps(fjx1,tx);
762 fjy1 = _mm_add_ps(fjy1,ty);
763 fjz1 = _mm_add_ps(fjz1,tz);
767 /**************************
768 * CALCULATE INTERACTIONS *
769 **************************/
771 if (gmx_mm_any_lt(rsq12,rcutoff2))
774 /* REACTION-FIELD ELECTROSTATICS */
775 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
776 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
778 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
780 /* Update potential sum for this i atom from the interaction with this j atom. */
781 velec = _mm_and_ps(velec,cutoff_mask);
782 velec = _mm_andnot_ps(dummy_mask,velec);
783 velecsum = _mm_add_ps(velecsum,velec);
787 fscal = _mm_and_ps(fscal,cutoff_mask);
789 fscal = _mm_andnot_ps(dummy_mask,fscal);
791 /* Calculate temporary vectorial force */
792 tx = _mm_mul_ps(fscal,dx12);
793 ty = _mm_mul_ps(fscal,dy12);
794 tz = _mm_mul_ps(fscal,dz12);
796 /* Update vectorial force */
797 fix1 = _mm_add_ps(fix1,tx);
798 fiy1 = _mm_add_ps(fiy1,ty);
799 fiz1 = _mm_add_ps(fiz1,tz);
801 fjx2 = _mm_add_ps(fjx2,tx);
802 fjy2 = _mm_add_ps(fjy2,ty);
803 fjz2 = _mm_add_ps(fjz2,tz);
807 /**************************
808 * CALCULATE INTERACTIONS *
809 **************************/
811 if (gmx_mm_any_lt(rsq13,rcutoff2))
814 /* REACTION-FIELD ELECTROSTATICS */
815 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
816 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
818 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
820 /* Update potential sum for this i atom from the interaction with this j atom. */
821 velec = _mm_and_ps(velec,cutoff_mask);
822 velec = _mm_andnot_ps(dummy_mask,velec);
823 velecsum = _mm_add_ps(velecsum,velec);
827 fscal = _mm_and_ps(fscal,cutoff_mask);
829 fscal = _mm_andnot_ps(dummy_mask,fscal);
831 /* Calculate temporary vectorial force */
832 tx = _mm_mul_ps(fscal,dx13);
833 ty = _mm_mul_ps(fscal,dy13);
834 tz = _mm_mul_ps(fscal,dz13);
836 /* Update vectorial force */
837 fix1 = _mm_add_ps(fix1,tx);
838 fiy1 = _mm_add_ps(fiy1,ty);
839 fiz1 = _mm_add_ps(fiz1,tz);
841 fjx3 = _mm_add_ps(fjx3,tx);
842 fjy3 = _mm_add_ps(fjy3,ty);
843 fjz3 = _mm_add_ps(fjz3,tz);
847 /**************************
848 * CALCULATE INTERACTIONS *
849 **************************/
851 if (gmx_mm_any_lt(rsq21,rcutoff2))
854 /* REACTION-FIELD ELECTROSTATICS */
855 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
856 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
858 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
860 /* Update potential sum for this i atom from the interaction with this j atom. */
861 velec = _mm_and_ps(velec,cutoff_mask);
862 velec = _mm_andnot_ps(dummy_mask,velec);
863 velecsum = _mm_add_ps(velecsum,velec);
867 fscal = _mm_and_ps(fscal,cutoff_mask);
869 fscal = _mm_andnot_ps(dummy_mask,fscal);
871 /* Calculate temporary vectorial force */
872 tx = _mm_mul_ps(fscal,dx21);
873 ty = _mm_mul_ps(fscal,dy21);
874 tz = _mm_mul_ps(fscal,dz21);
876 /* Update vectorial force */
877 fix2 = _mm_add_ps(fix2,tx);
878 fiy2 = _mm_add_ps(fiy2,ty);
879 fiz2 = _mm_add_ps(fiz2,tz);
881 fjx1 = _mm_add_ps(fjx1,tx);
882 fjy1 = _mm_add_ps(fjy1,ty);
883 fjz1 = _mm_add_ps(fjz1,tz);
887 /**************************
888 * CALCULATE INTERACTIONS *
889 **************************/
891 if (gmx_mm_any_lt(rsq22,rcutoff2))
894 /* REACTION-FIELD ELECTROSTATICS */
895 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
896 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
898 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
900 /* Update potential sum for this i atom from the interaction with this j atom. */
901 velec = _mm_and_ps(velec,cutoff_mask);
902 velec = _mm_andnot_ps(dummy_mask,velec);
903 velecsum = _mm_add_ps(velecsum,velec);
907 fscal = _mm_and_ps(fscal,cutoff_mask);
909 fscal = _mm_andnot_ps(dummy_mask,fscal);
911 /* Calculate temporary vectorial force */
912 tx = _mm_mul_ps(fscal,dx22);
913 ty = _mm_mul_ps(fscal,dy22);
914 tz = _mm_mul_ps(fscal,dz22);
916 /* Update vectorial force */
917 fix2 = _mm_add_ps(fix2,tx);
918 fiy2 = _mm_add_ps(fiy2,ty);
919 fiz2 = _mm_add_ps(fiz2,tz);
921 fjx2 = _mm_add_ps(fjx2,tx);
922 fjy2 = _mm_add_ps(fjy2,ty);
923 fjz2 = _mm_add_ps(fjz2,tz);
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 if (gmx_mm_any_lt(rsq23,rcutoff2))
934 /* REACTION-FIELD ELECTROSTATICS */
935 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
936 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
938 cutoff_mask = _mm_cmplt_ps(rsq23,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 /* Calculate temporary vectorial force */
952 tx = _mm_mul_ps(fscal,dx23);
953 ty = _mm_mul_ps(fscal,dy23);
954 tz = _mm_mul_ps(fscal,dz23);
956 /* Update vectorial force */
957 fix2 = _mm_add_ps(fix2,tx);
958 fiy2 = _mm_add_ps(fiy2,ty);
959 fiz2 = _mm_add_ps(fiz2,tz);
961 fjx3 = _mm_add_ps(fjx3,tx);
962 fjy3 = _mm_add_ps(fjy3,ty);
963 fjz3 = _mm_add_ps(fjz3,tz);
967 /**************************
968 * CALCULATE INTERACTIONS *
969 **************************/
971 if (gmx_mm_any_lt(rsq31,rcutoff2))
974 /* REACTION-FIELD ELECTROSTATICS */
975 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
976 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
978 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
980 /* Update potential sum for this i atom from the interaction with this j atom. */
981 velec = _mm_and_ps(velec,cutoff_mask);
982 velec = _mm_andnot_ps(dummy_mask,velec);
983 velecsum = _mm_add_ps(velecsum,velec);
987 fscal = _mm_and_ps(fscal,cutoff_mask);
989 fscal = _mm_andnot_ps(dummy_mask,fscal);
991 /* Calculate temporary vectorial force */
992 tx = _mm_mul_ps(fscal,dx31);
993 ty = _mm_mul_ps(fscal,dy31);
994 tz = _mm_mul_ps(fscal,dz31);
996 /* Update vectorial force */
997 fix3 = _mm_add_ps(fix3,tx);
998 fiy3 = _mm_add_ps(fiy3,ty);
999 fiz3 = _mm_add_ps(fiz3,tz);
1001 fjx1 = _mm_add_ps(fjx1,tx);
1002 fjy1 = _mm_add_ps(fjy1,ty);
1003 fjz1 = _mm_add_ps(fjz1,tz);
1007 /**************************
1008 * CALCULATE INTERACTIONS *
1009 **************************/
1011 if (gmx_mm_any_lt(rsq32,rcutoff2))
1014 /* REACTION-FIELD ELECTROSTATICS */
1015 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
1016 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1018 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1020 /* Update potential sum for this i atom from the interaction with this j atom. */
1021 velec = _mm_and_ps(velec,cutoff_mask);
1022 velec = _mm_andnot_ps(dummy_mask,velec);
1023 velecsum = _mm_add_ps(velecsum,velec);
1027 fscal = _mm_and_ps(fscal,cutoff_mask);
1029 fscal = _mm_andnot_ps(dummy_mask,fscal);
1031 /* Calculate temporary vectorial force */
1032 tx = _mm_mul_ps(fscal,dx32);
1033 ty = _mm_mul_ps(fscal,dy32);
1034 tz = _mm_mul_ps(fscal,dz32);
1036 /* Update vectorial force */
1037 fix3 = _mm_add_ps(fix3,tx);
1038 fiy3 = _mm_add_ps(fiy3,ty);
1039 fiz3 = _mm_add_ps(fiz3,tz);
1041 fjx2 = _mm_add_ps(fjx2,tx);
1042 fjy2 = _mm_add_ps(fjy2,ty);
1043 fjz2 = _mm_add_ps(fjz2,tz);
1047 /**************************
1048 * CALCULATE INTERACTIONS *
1049 **************************/
1051 if (gmx_mm_any_lt(rsq33,rcutoff2))
1054 /* REACTION-FIELD ELECTROSTATICS */
1055 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
1056 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1058 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1060 /* Update potential sum for this i atom from the interaction with this j atom. */
1061 velec = _mm_and_ps(velec,cutoff_mask);
1062 velec = _mm_andnot_ps(dummy_mask,velec);
1063 velecsum = _mm_add_ps(velecsum,velec);
1067 fscal = _mm_and_ps(fscal,cutoff_mask);
1069 fscal = _mm_andnot_ps(dummy_mask,fscal);
1071 /* Calculate temporary vectorial force */
1072 tx = _mm_mul_ps(fscal,dx33);
1073 ty = _mm_mul_ps(fscal,dy33);
1074 tz = _mm_mul_ps(fscal,dz33);
1076 /* Update vectorial force */
1077 fix3 = _mm_add_ps(fix3,tx);
1078 fiy3 = _mm_add_ps(fiy3,ty);
1079 fiz3 = _mm_add_ps(fiz3,tz);
1081 fjx3 = _mm_add_ps(fjx3,tx);
1082 fjy3 = _mm_add_ps(fjy3,ty);
1083 fjz3 = _mm_add_ps(fjz3,tz);
1087 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1088 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1089 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1090 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1092 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1093 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1095 /* Inner loop uses 324 flops */
1098 /* End of innermost loop */
1100 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1101 f+i_coord_offset+DIM,fshift+i_shift_offset);
1104 /* Update potential energies */
1105 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1107 /* Increment number of inner iterations */
1108 inneriter += j_index_end - j_index_start;
1110 /* Outer loop uses 19 flops */
1113 /* Increment number of outer iterations */
1116 /* Update outer/inner flops */
1118 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*324);
1121 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sse2_single
1122 * Electrostatics interaction: ReactionField
1123 * VdW interaction: None
1124 * Geometry: Water4-Water4
1125 * Calculate force/pot: Force
1128 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sse2_single
1129 (t_nblist * gmx_restrict nlist,
1130 rvec * gmx_restrict xx,
1131 rvec * gmx_restrict ff,
1132 t_forcerec * gmx_restrict fr,
1133 t_mdatoms * gmx_restrict mdatoms,
1134 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1135 t_nrnb * gmx_restrict nrnb)
1137 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1138 * just 0 for non-waters.
1139 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1140 * jnr indices corresponding to data put in the four positions in the SIMD register.
1142 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1143 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1144 int jnrA,jnrB,jnrC,jnrD;
1145 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1146 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1147 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1148 real rcutoff_scalar;
1149 real *shiftvec,*fshift,*x,*f;
1150 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1151 real scratch[4*DIM];
1152 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1154 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1156 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1158 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1159 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1160 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1161 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1162 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1163 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1164 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1165 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1166 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1167 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1168 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1169 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1170 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1171 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1172 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1173 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1174 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1176 __m128 dummy_mask,cutoff_mask;
1177 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1178 __m128 one = _mm_set1_ps(1.0);
1179 __m128 two = _mm_set1_ps(2.0);
1185 jindex = nlist->jindex;
1187 shiftidx = nlist->shift;
1189 shiftvec = fr->shift_vec[0];
1190 fshift = fr->fshift[0];
1191 facel = _mm_set1_ps(fr->epsfac);
1192 charge = mdatoms->chargeA;
1193 krf = _mm_set1_ps(fr->ic->k_rf);
1194 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1195 crf = _mm_set1_ps(fr->ic->c_rf);
1197 /* Setup water-specific parameters */
1198 inr = nlist->iinr[0];
1199 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1200 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1201 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1203 jq1 = _mm_set1_ps(charge[inr+1]);
1204 jq2 = _mm_set1_ps(charge[inr+2]);
1205 jq3 = _mm_set1_ps(charge[inr+3]);
1206 qq11 = _mm_mul_ps(iq1,jq1);
1207 qq12 = _mm_mul_ps(iq1,jq2);
1208 qq13 = _mm_mul_ps(iq1,jq3);
1209 qq21 = _mm_mul_ps(iq2,jq1);
1210 qq22 = _mm_mul_ps(iq2,jq2);
1211 qq23 = _mm_mul_ps(iq2,jq3);
1212 qq31 = _mm_mul_ps(iq3,jq1);
1213 qq32 = _mm_mul_ps(iq3,jq2);
1214 qq33 = _mm_mul_ps(iq3,jq3);
1216 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1217 rcutoff_scalar = fr->rcoulomb;
1218 rcutoff = _mm_set1_ps(rcutoff_scalar);
1219 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1221 /* Avoid stupid compiler warnings */
1222 jnrA = jnrB = jnrC = jnrD = 0;
1223 j_coord_offsetA = 0;
1224 j_coord_offsetB = 0;
1225 j_coord_offsetC = 0;
1226 j_coord_offsetD = 0;
1231 for(iidx=0;iidx<4*DIM;iidx++)
1233 scratch[iidx] = 0.0;
1236 /* Start outer loop over neighborlists */
1237 for(iidx=0; iidx<nri; iidx++)
1239 /* Load shift vector for this list */
1240 i_shift_offset = DIM*shiftidx[iidx];
1242 /* Load limits for loop over neighbors */
1243 j_index_start = jindex[iidx];
1244 j_index_end = jindex[iidx+1];
1246 /* Get outer coordinate index */
1248 i_coord_offset = DIM*inr;
1250 /* Load i particle coords and add shift vector */
1251 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1252 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1254 fix1 = _mm_setzero_ps();
1255 fiy1 = _mm_setzero_ps();
1256 fiz1 = _mm_setzero_ps();
1257 fix2 = _mm_setzero_ps();
1258 fiy2 = _mm_setzero_ps();
1259 fiz2 = _mm_setzero_ps();
1260 fix3 = _mm_setzero_ps();
1261 fiy3 = _mm_setzero_ps();
1262 fiz3 = _mm_setzero_ps();
1264 /* Start inner kernel loop */
1265 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1268 /* Get j neighbor index, and coordinate index */
1270 jnrB = jjnr[jidx+1];
1271 jnrC = jjnr[jidx+2];
1272 jnrD = jjnr[jidx+3];
1273 j_coord_offsetA = DIM*jnrA;
1274 j_coord_offsetB = DIM*jnrB;
1275 j_coord_offsetC = DIM*jnrC;
1276 j_coord_offsetD = DIM*jnrD;
1278 /* load j atom coordinates */
1279 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1280 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1281 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1283 /* Calculate displacement vector */
1284 dx11 = _mm_sub_ps(ix1,jx1);
1285 dy11 = _mm_sub_ps(iy1,jy1);
1286 dz11 = _mm_sub_ps(iz1,jz1);
1287 dx12 = _mm_sub_ps(ix1,jx2);
1288 dy12 = _mm_sub_ps(iy1,jy2);
1289 dz12 = _mm_sub_ps(iz1,jz2);
1290 dx13 = _mm_sub_ps(ix1,jx3);
1291 dy13 = _mm_sub_ps(iy1,jy3);
1292 dz13 = _mm_sub_ps(iz1,jz3);
1293 dx21 = _mm_sub_ps(ix2,jx1);
1294 dy21 = _mm_sub_ps(iy2,jy1);
1295 dz21 = _mm_sub_ps(iz2,jz1);
1296 dx22 = _mm_sub_ps(ix2,jx2);
1297 dy22 = _mm_sub_ps(iy2,jy2);
1298 dz22 = _mm_sub_ps(iz2,jz2);
1299 dx23 = _mm_sub_ps(ix2,jx3);
1300 dy23 = _mm_sub_ps(iy2,jy3);
1301 dz23 = _mm_sub_ps(iz2,jz3);
1302 dx31 = _mm_sub_ps(ix3,jx1);
1303 dy31 = _mm_sub_ps(iy3,jy1);
1304 dz31 = _mm_sub_ps(iz3,jz1);
1305 dx32 = _mm_sub_ps(ix3,jx2);
1306 dy32 = _mm_sub_ps(iy3,jy2);
1307 dz32 = _mm_sub_ps(iz3,jz2);
1308 dx33 = _mm_sub_ps(ix3,jx3);
1309 dy33 = _mm_sub_ps(iy3,jy3);
1310 dz33 = _mm_sub_ps(iz3,jz3);
1312 /* Calculate squared distance and things based on it */
1313 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1314 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1315 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1316 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1317 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1318 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1319 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1320 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1321 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1323 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1324 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1325 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1326 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1327 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1328 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1329 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1330 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1331 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1333 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1334 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1335 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1336 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1337 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1338 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1339 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1340 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1341 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1343 fjx1 = _mm_setzero_ps();
1344 fjy1 = _mm_setzero_ps();
1345 fjz1 = _mm_setzero_ps();
1346 fjx2 = _mm_setzero_ps();
1347 fjy2 = _mm_setzero_ps();
1348 fjz2 = _mm_setzero_ps();
1349 fjx3 = _mm_setzero_ps();
1350 fjy3 = _mm_setzero_ps();
1351 fjz3 = _mm_setzero_ps();
1353 /**************************
1354 * CALCULATE INTERACTIONS *
1355 **************************/
1357 if (gmx_mm_any_lt(rsq11,rcutoff2))
1360 /* REACTION-FIELD ELECTROSTATICS */
1361 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1363 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1367 fscal = _mm_and_ps(fscal,cutoff_mask);
1369 /* Calculate temporary vectorial force */
1370 tx = _mm_mul_ps(fscal,dx11);
1371 ty = _mm_mul_ps(fscal,dy11);
1372 tz = _mm_mul_ps(fscal,dz11);
1374 /* Update vectorial force */
1375 fix1 = _mm_add_ps(fix1,tx);
1376 fiy1 = _mm_add_ps(fiy1,ty);
1377 fiz1 = _mm_add_ps(fiz1,tz);
1379 fjx1 = _mm_add_ps(fjx1,tx);
1380 fjy1 = _mm_add_ps(fjy1,ty);
1381 fjz1 = _mm_add_ps(fjz1,tz);
1385 /**************************
1386 * CALCULATE INTERACTIONS *
1387 **************************/
1389 if (gmx_mm_any_lt(rsq12,rcutoff2))
1392 /* REACTION-FIELD ELECTROSTATICS */
1393 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1395 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1399 fscal = _mm_and_ps(fscal,cutoff_mask);
1401 /* Calculate temporary vectorial force */
1402 tx = _mm_mul_ps(fscal,dx12);
1403 ty = _mm_mul_ps(fscal,dy12);
1404 tz = _mm_mul_ps(fscal,dz12);
1406 /* Update vectorial force */
1407 fix1 = _mm_add_ps(fix1,tx);
1408 fiy1 = _mm_add_ps(fiy1,ty);
1409 fiz1 = _mm_add_ps(fiz1,tz);
1411 fjx2 = _mm_add_ps(fjx2,tx);
1412 fjy2 = _mm_add_ps(fjy2,ty);
1413 fjz2 = _mm_add_ps(fjz2,tz);
1417 /**************************
1418 * CALCULATE INTERACTIONS *
1419 **************************/
1421 if (gmx_mm_any_lt(rsq13,rcutoff2))
1424 /* REACTION-FIELD ELECTROSTATICS */
1425 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1427 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1431 fscal = _mm_and_ps(fscal,cutoff_mask);
1433 /* Calculate temporary vectorial force */
1434 tx = _mm_mul_ps(fscal,dx13);
1435 ty = _mm_mul_ps(fscal,dy13);
1436 tz = _mm_mul_ps(fscal,dz13);
1438 /* Update vectorial force */
1439 fix1 = _mm_add_ps(fix1,tx);
1440 fiy1 = _mm_add_ps(fiy1,ty);
1441 fiz1 = _mm_add_ps(fiz1,tz);
1443 fjx3 = _mm_add_ps(fjx3,tx);
1444 fjy3 = _mm_add_ps(fjy3,ty);
1445 fjz3 = _mm_add_ps(fjz3,tz);
1449 /**************************
1450 * CALCULATE INTERACTIONS *
1451 **************************/
1453 if (gmx_mm_any_lt(rsq21,rcutoff2))
1456 /* REACTION-FIELD ELECTROSTATICS */
1457 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1459 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1463 fscal = _mm_and_ps(fscal,cutoff_mask);
1465 /* Calculate temporary vectorial force */
1466 tx = _mm_mul_ps(fscal,dx21);
1467 ty = _mm_mul_ps(fscal,dy21);
1468 tz = _mm_mul_ps(fscal,dz21);
1470 /* Update vectorial force */
1471 fix2 = _mm_add_ps(fix2,tx);
1472 fiy2 = _mm_add_ps(fiy2,ty);
1473 fiz2 = _mm_add_ps(fiz2,tz);
1475 fjx1 = _mm_add_ps(fjx1,tx);
1476 fjy1 = _mm_add_ps(fjy1,ty);
1477 fjz1 = _mm_add_ps(fjz1,tz);
1481 /**************************
1482 * CALCULATE INTERACTIONS *
1483 **************************/
1485 if (gmx_mm_any_lt(rsq22,rcutoff2))
1488 /* REACTION-FIELD ELECTROSTATICS */
1489 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1491 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1495 fscal = _mm_and_ps(fscal,cutoff_mask);
1497 /* Calculate temporary vectorial force */
1498 tx = _mm_mul_ps(fscal,dx22);
1499 ty = _mm_mul_ps(fscal,dy22);
1500 tz = _mm_mul_ps(fscal,dz22);
1502 /* Update vectorial force */
1503 fix2 = _mm_add_ps(fix2,tx);
1504 fiy2 = _mm_add_ps(fiy2,ty);
1505 fiz2 = _mm_add_ps(fiz2,tz);
1507 fjx2 = _mm_add_ps(fjx2,tx);
1508 fjy2 = _mm_add_ps(fjy2,ty);
1509 fjz2 = _mm_add_ps(fjz2,tz);
1513 /**************************
1514 * CALCULATE INTERACTIONS *
1515 **************************/
1517 if (gmx_mm_any_lt(rsq23,rcutoff2))
1520 /* REACTION-FIELD ELECTROSTATICS */
1521 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1523 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1527 fscal = _mm_and_ps(fscal,cutoff_mask);
1529 /* Calculate temporary vectorial force */
1530 tx = _mm_mul_ps(fscal,dx23);
1531 ty = _mm_mul_ps(fscal,dy23);
1532 tz = _mm_mul_ps(fscal,dz23);
1534 /* Update vectorial force */
1535 fix2 = _mm_add_ps(fix2,tx);
1536 fiy2 = _mm_add_ps(fiy2,ty);
1537 fiz2 = _mm_add_ps(fiz2,tz);
1539 fjx3 = _mm_add_ps(fjx3,tx);
1540 fjy3 = _mm_add_ps(fjy3,ty);
1541 fjz3 = _mm_add_ps(fjz3,tz);
1545 /**************************
1546 * CALCULATE INTERACTIONS *
1547 **************************/
1549 if (gmx_mm_any_lt(rsq31,rcutoff2))
1552 /* REACTION-FIELD ELECTROSTATICS */
1553 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1555 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1559 fscal = _mm_and_ps(fscal,cutoff_mask);
1561 /* Calculate temporary vectorial force */
1562 tx = _mm_mul_ps(fscal,dx31);
1563 ty = _mm_mul_ps(fscal,dy31);
1564 tz = _mm_mul_ps(fscal,dz31);
1566 /* Update vectorial force */
1567 fix3 = _mm_add_ps(fix3,tx);
1568 fiy3 = _mm_add_ps(fiy3,ty);
1569 fiz3 = _mm_add_ps(fiz3,tz);
1571 fjx1 = _mm_add_ps(fjx1,tx);
1572 fjy1 = _mm_add_ps(fjy1,ty);
1573 fjz1 = _mm_add_ps(fjz1,tz);
1577 /**************************
1578 * CALCULATE INTERACTIONS *
1579 **************************/
1581 if (gmx_mm_any_lt(rsq32,rcutoff2))
1584 /* REACTION-FIELD ELECTROSTATICS */
1585 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1587 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1591 fscal = _mm_and_ps(fscal,cutoff_mask);
1593 /* Calculate temporary vectorial force */
1594 tx = _mm_mul_ps(fscal,dx32);
1595 ty = _mm_mul_ps(fscal,dy32);
1596 tz = _mm_mul_ps(fscal,dz32);
1598 /* Update vectorial force */
1599 fix3 = _mm_add_ps(fix3,tx);
1600 fiy3 = _mm_add_ps(fiy3,ty);
1601 fiz3 = _mm_add_ps(fiz3,tz);
1603 fjx2 = _mm_add_ps(fjx2,tx);
1604 fjy2 = _mm_add_ps(fjy2,ty);
1605 fjz2 = _mm_add_ps(fjz2,tz);
1609 /**************************
1610 * CALCULATE INTERACTIONS *
1611 **************************/
1613 if (gmx_mm_any_lt(rsq33,rcutoff2))
1616 /* REACTION-FIELD ELECTROSTATICS */
1617 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1619 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1623 fscal = _mm_and_ps(fscal,cutoff_mask);
1625 /* Calculate temporary vectorial force */
1626 tx = _mm_mul_ps(fscal,dx33);
1627 ty = _mm_mul_ps(fscal,dy33);
1628 tz = _mm_mul_ps(fscal,dz33);
1630 /* Update vectorial force */
1631 fix3 = _mm_add_ps(fix3,tx);
1632 fiy3 = _mm_add_ps(fiy3,ty);
1633 fiz3 = _mm_add_ps(fiz3,tz);
1635 fjx3 = _mm_add_ps(fjx3,tx);
1636 fjy3 = _mm_add_ps(fjy3,ty);
1637 fjz3 = _mm_add_ps(fjz3,tz);
1641 fjptrA = f+j_coord_offsetA;
1642 fjptrB = f+j_coord_offsetB;
1643 fjptrC = f+j_coord_offsetC;
1644 fjptrD = f+j_coord_offsetD;
1646 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1647 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1649 /* Inner loop uses 270 flops */
1652 if(jidx<j_index_end)
1655 /* Get j neighbor index, and coordinate index */
1656 jnrlistA = jjnr[jidx];
1657 jnrlistB = jjnr[jidx+1];
1658 jnrlistC = jjnr[jidx+2];
1659 jnrlistD = jjnr[jidx+3];
1660 /* Sign of each element will be negative for non-real atoms.
1661 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1662 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1664 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1665 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1666 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1667 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1668 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1669 j_coord_offsetA = DIM*jnrA;
1670 j_coord_offsetB = DIM*jnrB;
1671 j_coord_offsetC = DIM*jnrC;
1672 j_coord_offsetD = DIM*jnrD;
1674 /* load j atom coordinates */
1675 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1676 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1677 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1679 /* Calculate displacement vector */
1680 dx11 = _mm_sub_ps(ix1,jx1);
1681 dy11 = _mm_sub_ps(iy1,jy1);
1682 dz11 = _mm_sub_ps(iz1,jz1);
1683 dx12 = _mm_sub_ps(ix1,jx2);
1684 dy12 = _mm_sub_ps(iy1,jy2);
1685 dz12 = _mm_sub_ps(iz1,jz2);
1686 dx13 = _mm_sub_ps(ix1,jx3);
1687 dy13 = _mm_sub_ps(iy1,jy3);
1688 dz13 = _mm_sub_ps(iz1,jz3);
1689 dx21 = _mm_sub_ps(ix2,jx1);
1690 dy21 = _mm_sub_ps(iy2,jy1);
1691 dz21 = _mm_sub_ps(iz2,jz1);
1692 dx22 = _mm_sub_ps(ix2,jx2);
1693 dy22 = _mm_sub_ps(iy2,jy2);
1694 dz22 = _mm_sub_ps(iz2,jz2);
1695 dx23 = _mm_sub_ps(ix2,jx3);
1696 dy23 = _mm_sub_ps(iy2,jy3);
1697 dz23 = _mm_sub_ps(iz2,jz3);
1698 dx31 = _mm_sub_ps(ix3,jx1);
1699 dy31 = _mm_sub_ps(iy3,jy1);
1700 dz31 = _mm_sub_ps(iz3,jz1);
1701 dx32 = _mm_sub_ps(ix3,jx2);
1702 dy32 = _mm_sub_ps(iy3,jy2);
1703 dz32 = _mm_sub_ps(iz3,jz2);
1704 dx33 = _mm_sub_ps(ix3,jx3);
1705 dy33 = _mm_sub_ps(iy3,jy3);
1706 dz33 = _mm_sub_ps(iz3,jz3);
1708 /* Calculate squared distance and things based on it */
1709 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1710 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1711 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1712 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1713 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1714 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1715 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1716 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1717 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1719 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1720 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1721 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1722 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1723 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1724 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1725 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1726 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1727 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1729 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1730 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1731 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1732 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1733 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1734 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1735 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1736 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1737 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1739 fjx1 = _mm_setzero_ps();
1740 fjy1 = _mm_setzero_ps();
1741 fjz1 = _mm_setzero_ps();
1742 fjx2 = _mm_setzero_ps();
1743 fjy2 = _mm_setzero_ps();
1744 fjz2 = _mm_setzero_ps();
1745 fjx3 = _mm_setzero_ps();
1746 fjy3 = _mm_setzero_ps();
1747 fjz3 = _mm_setzero_ps();
1749 /**************************
1750 * CALCULATE INTERACTIONS *
1751 **************************/
1753 if (gmx_mm_any_lt(rsq11,rcutoff2))
1756 /* REACTION-FIELD ELECTROSTATICS */
1757 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1759 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1763 fscal = _mm_and_ps(fscal,cutoff_mask);
1765 fscal = _mm_andnot_ps(dummy_mask,fscal);
1767 /* Calculate temporary vectorial force */
1768 tx = _mm_mul_ps(fscal,dx11);
1769 ty = _mm_mul_ps(fscal,dy11);
1770 tz = _mm_mul_ps(fscal,dz11);
1772 /* Update vectorial force */
1773 fix1 = _mm_add_ps(fix1,tx);
1774 fiy1 = _mm_add_ps(fiy1,ty);
1775 fiz1 = _mm_add_ps(fiz1,tz);
1777 fjx1 = _mm_add_ps(fjx1,tx);
1778 fjy1 = _mm_add_ps(fjy1,ty);
1779 fjz1 = _mm_add_ps(fjz1,tz);
1783 /**************************
1784 * CALCULATE INTERACTIONS *
1785 **************************/
1787 if (gmx_mm_any_lt(rsq12,rcutoff2))
1790 /* REACTION-FIELD ELECTROSTATICS */
1791 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1793 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1797 fscal = _mm_and_ps(fscal,cutoff_mask);
1799 fscal = _mm_andnot_ps(dummy_mask,fscal);
1801 /* Calculate temporary vectorial force */
1802 tx = _mm_mul_ps(fscal,dx12);
1803 ty = _mm_mul_ps(fscal,dy12);
1804 tz = _mm_mul_ps(fscal,dz12);
1806 /* Update vectorial force */
1807 fix1 = _mm_add_ps(fix1,tx);
1808 fiy1 = _mm_add_ps(fiy1,ty);
1809 fiz1 = _mm_add_ps(fiz1,tz);
1811 fjx2 = _mm_add_ps(fjx2,tx);
1812 fjy2 = _mm_add_ps(fjy2,ty);
1813 fjz2 = _mm_add_ps(fjz2,tz);
1817 /**************************
1818 * CALCULATE INTERACTIONS *
1819 **************************/
1821 if (gmx_mm_any_lt(rsq13,rcutoff2))
1824 /* REACTION-FIELD ELECTROSTATICS */
1825 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1827 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1831 fscal = _mm_and_ps(fscal,cutoff_mask);
1833 fscal = _mm_andnot_ps(dummy_mask,fscal);
1835 /* Calculate temporary vectorial force */
1836 tx = _mm_mul_ps(fscal,dx13);
1837 ty = _mm_mul_ps(fscal,dy13);
1838 tz = _mm_mul_ps(fscal,dz13);
1840 /* Update vectorial force */
1841 fix1 = _mm_add_ps(fix1,tx);
1842 fiy1 = _mm_add_ps(fiy1,ty);
1843 fiz1 = _mm_add_ps(fiz1,tz);
1845 fjx3 = _mm_add_ps(fjx3,tx);
1846 fjy3 = _mm_add_ps(fjy3,ty);
1847 fjz3 = _mm_add_ps(fjz3,tz);
1851 /**************************
1852 * CALCULATE INTERACTIONS *
1853 **************************/
1855 if (gmx_mm_any_lt(rsq21,rcutoff2))
1858 /* REACTION-FIELD ELECTROSTATICS */
1859 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1861 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1865 fscal = _mm_and_ps(fscal,cutoff_mask);
1867 fscal = _mm_andnot_ps(dummy_mask,fscal);
1869 /* Calculate temporary vectorial force */
1870 tx = _mm_mul_ps(fscal,dx21);
1871 ty = _mm_mul_ps(fscal,dy21);
1872 tz = _mm_mul_ps(fscal,dz21);
1874 /* Update vectorial force */
1875 fix2 = _mm_add_ps(fix2,tx);
1876 fiy2 = _mm_add_ps(fiy2,ty);
1877 fiz2 = _mm_add_ps(fiz2,tz);
1879 fjx1 = _mm_add_ps(fjx1,tx);
1880 fjy1 = _mm_add_ps(fjy1,ty);
1881 fjz1 = _mm_add_ps(fjz1,tz);
1885 /**************************
1886 * CALCULATE INTERACTIONS *
1887 **************************/
1889 if (gmx_mm_any_lt(rsq22,rcutoff2))
1892 /* REACTION-FIELD ELECTROSTATICS */
1893 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1895 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1899 fscal = _mm_and_ps(fscal,cutoff_mask);
1901 fscal = _mm_andnot_ps(dummy_mask,fscal);
1903 /* Calculate temporary vectorial force */
1904 tx = _mm_mul_ps(fscal,dx22);
1905 ty = _mm_mul_ps(fscal,dy22);
1906 tz = _mm_mul_ps(fscal,dz22);
1908 /* Update vectorial force */
1909 fix2 = _mm_add_ps(fix2,tx);
1910 fiy2 = _mm_add_ps(fiy2,ty);
1911 fiz2 = _mm_add_ps(fiz2,tz);
1913 fjx2 = _mm_add_ps(fjx2,tx);
1914 fjy2 = _mm_add_ps(fjy2,ty);
1915 fjz2 = _mm_add_ps(fjz2,tz);
1919 /**************************
1920 * CALCULATE INTERACTIONS *
1921 **************************/
1923 if (gmx_mm_any_lt(rsq23,rcutoff2))
1926 /* REACTION-FIELD ELECTROSTATICS */
1927 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1929 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1933 fscal = _mm_and_ps(fscal,cutoff_mask);
1935 fscal = _mm_andnot_ps(dummy_mask,fscal);
1937 /* Calculate temporary vectorial force */
1938 tx = _mm_mul_ps(fscal,dx23);
1939 ty = _mm_mul_ps(fscal,dy23);
1940 tz = _mm_mul_ps(fscal,dz23);
1942 /* Update vectorial force */
1943 fix2 = _mm_add_ps(fix2,tx);
1944 fiy2 = _mm_add_ps(fiy2,ty);
1945 fiz2 = _mm_add_ps(fiz2,tz);
1947 fjx3 = _mm_add_ps(fjx3,tx);
1948 fjy3 = _mm_add_ps(fjy3,ty);
1949 fjz3 = _mm_add_ps(fjz3,tz);
1953 /**************************
1954 * CALCULATE INTERACTIONS *
1955 **************************/
1957 if (gmx_mm_any_lt(rsq31,rcutoff2))
1960 /* REACTION-FIELD ELECTROSTATICS */
1961 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1963 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1967 fscal = _mm_and_ps(fscal,cutoff_mask);
1969 fscal = _mm_andnot_ps(dummy_mask,fscal);
1971 /* Calculate temporary vectorial force */
1972 tx = _mm_mul_ps(fscal,dx31);
1973 ty = _mm_mul_ps(fscal,dy31);
1974 tz = _mm_mul_ps(fscal,dz31);
1976 /* Update vectorial force */
1977 fix3 = _mm_add_ps(fix3,tx);
1978 fiy3 = _mm_add_ps(fiy3,ty);
1979 fiz3 = _mm_add_ps(fiz3,tz);
1981 fjx1 = _mm_add_ps(fjx1,tx);
1982 fjy1 = _mm_add_ps(fjy1,ty);
1983 fjz1 = _mm_add_ps(fjz1,tz);
1987 /**************************
1988 * CALCULATE INTERACTIONS *
1989 **************************/
1991 if (gmx_mm_any_lt(rsq32,rcutoff2))
1994 /* REACTION-FIELD ELECTROSTATICS */
1995 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1997 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2001 fscal = _mm_and_ps(fscal,cutoff_mask);
2003 fscal = _mm_andnot_ps(dummy_mask,fscal);
2005 /* Calculate temporary vectorial force */
2006 tx = _mm_mul_ps(fscal,dx32);
2007 ty = _mm_mul_ps(fscal,dy32);
2008 tz = _mm_mul_ps(fscal,dz32);
2010 /* Update vectorial force */
2011 fix3 = _mm_add_ps(fix3,tx);
2012 fiy3 = _mm_add_ps(fiy3,ty);
2013 fiz3 = _mm_add_ps(fiz3,tz);
2015 fjx2 = _mm_add_ps(fjx2,tx);
2016 fjy2 = _mm_add_ps(fjy2,ty);
2017 fjz2 = _mm_add_ps(fjz2,tz);
2021 /**************************
2022 * CALCULATE INTERACTIONS *
2023 **************************/
2025 if (gmx_mm_any_lt(rsq33,rcutoff2))
2028 /* REACTION-FIELD ELECTROSTATICS */
2029 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
2031 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2035 fscal = _mm_and_ps(fscal,cutoff_mask);
2037 fscal = _mm_andnot_ps(dummy_mask,fscal);
2039 /* Calculate temporary vectorial force */
2040 tx = _mm_mul_ps(fscal,dx33);
2041 ty = _mm_mul_ps(fscal,dy33);
2042 tz = _mm_mul_ps(fscal,dz33);
2044 /* Update vectorial force */
2045 fix3 = _mm_add_ps(fix3,tx);
2046 fiy3 = _mm_add_ps(fiy3,ty);
2047 fiz3 = _mm_add_ps(fiz3,tz);
2049 fjx3 = _mm_add_ps(fjx3,tx);
2050 fjy3 = _mm_add_ps(fjy3,ty);
2051 fjz3 = _mm_add_ps(fjz3,tz);
2055 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2056 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2057 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2058 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2060 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2061 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2063 /* Inner loop uses 270 flops */
2066 /* End of innermost loop */
2068 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2069 f+i_coord_offset+DIM,fshift+i_shift_offset);
2071 /* Increment number of inner iterations */
2072 inneriter += j_index_end - j_index_start;
2074 /* Outer loop uses 18 flops */
2077 /* Increment number of outer iterations */
2080 /* Update outer/inner flops */
2082 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);