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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse2_single.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3P1_VF_sse2_single
51 * Electrostatics interaction: CubicSplineTable
52 * VdW interaction: None
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_VF_sse2_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128i ifour = _mm_set1_epi32(4);
97 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
99 __m128 dummy_mask,cutoff_mask;
100 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
101 __m128 one = _mm_set1_ps(1.0);
102 __m128 two = _mm_set1_ps(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm_set1_ps(fr->ic->epsfac);
115 charge = mdatoms->chargeA;
117 vftab = kernel_data->table_elec->data;
118 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
120 /* Setup water-specific parameters */
121 inr = nlist->iinr[0];
122 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
123 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
124 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
126 /* Avoid stupid compiler warnings */
127 jnrA = jnrB = jnrC = jnrD = 0;
136 for(iidx=0;iidx<4*DIM;iidx++)
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
157 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
159 fix0 = _mm_setzero_ps();
160 fiy0 = _mm_setzero_ps();
161 fiz0 = _mm_setzero_ps();
162 fix1 = _mm_setzero_ps();
163 fiy1 = _mm_setzero_ps();
164 fiz1 = _mm_setzero_ps();
165 fix2 = _mm_setzero_ps();
166 fiy2 = _mm_setzero_ps();
167 fiz2 = _mm_setzero_ps();
169 /* Reset potential sums */
170 velecsum = _mm_setzero_ps();
172 /* Start inner kernel loop */
173 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
176 /* Get j neighbor index, and coordinate index */
181 j_coord_offsetA = DIM*jnrA;
182 j_coord_offsetB = DIM*jnrB;
183 j_coord_offsetC = DIM*jnrC;
184 j_coord_offsetD = DIM*jnrD;
186 /* load j atom coordinates */
187 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
188 x+j_coord_offsetC,x+j_coord_offsetD,
191 /* Calculate displacement vector */
192 dx00 = _mm_sub_ps(ix0,jx0);
193 dy00 = _mm_sub_ps(iy0,jy0);
194 dz00 = _mm_sub_ps(iz0,jz0);
195 dx10 = _mm_sub_ps(ix1,jx0);
196 dy10 = _mm_sub_ps(iy1,jy0);
197 dz10 = _mm_sub_ps(iz1,jz0);
198 dx20 = _mm_sub_ps(ix2,jx0);
199 dy20 = _mm_sub_ps(iy2,jy0);
200 dz20 = _mm_sub_ps(iz2,jz0);
202 /* Calculate squared distance and things based on it */
203 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
204 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
205 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
207 rinv00 = sse2_invsqrt_f(rsq00);
208 rinv10 = sse2_invsqrt_f(rsq10);
209 rinv20 = sse2_invsqrt_f(rsq20);
211 /* Load parameters for j particles */
212 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
213 charge+jnrC+0,charge+jnrD+0);
215 fjx0 = _mm_setzero_ps();
216 fjy0 = _mm_setzero_ps();
217 fjz0 = _mm_setzero_ps();
219 /**************************
220 * CALCULATE INTERACTIONS *
221 **************************/
223 r00 = _mm_mul_ps(rsq00,rinv00);
225 /* Compute parameters for interactions between i and j atoms */
226 qq00 = _mm_mul_ps(iq0,jq0);
228 /* Calculate table index by multiplying r with table scale and truncate to integer */
229 rt = _mm_mul_ps(r00,vftabscale);
230 vfitab = _mm_cvttps_epi32(rt);
231 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
232 vfitab = _mm_slli_epi32(vfitab,2);
234 /* CUBIC SPLINE TABLE ELECTROSTATICS */
235 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
236 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
237 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
238 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
239 _MM_TRANSPOSE4_PS(Y,F,G,H);
240 Heps = _mm_mul_ps(vfeps,H);
241 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
242 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
243 velec = _mm_mul_ps(qq00,VV);
244 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
245 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
247 /* Update potential sum for this i atom from the interaction with this j atom. */
248 velecsum = _mm_add_ps(velecsum,velec);
252 /* Calculate temporary vectorial force */
253 tx = _mm_mul_ps(fscal,dx00);
254 ty = _mm_mul_ps(fscal,dy00);
255 tz = _mm_mul_ps(fscal,dz00);
257 /* Update vectorial force */
258 fix0 = _mm_add_ps(fix0,tx);
259 fiy0 = _mm_add_ps(fiy0,ty);
260 fiz0 = _mm_add_ps(fiz0,tz);
262 fjx0 = _mm_add_ps(fjx0,tx);
263 fjy0 = _mm_add_ps(fjy0,ty);
264 fjz0 = _mm_add_ps(fjz0,tz);
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 r10 = _mm_mul_ps(rsq10,rinv10);
272 /* Compute parameters for interactions between i and j atoms */
273 qq10 = _mm_mul_ps(iq1,jq0);
275 /* Calculate table index by multiplying r with table scale and truncate to integer */
276 rt = _mm_mul_ps(r10,vftabscale);
277 vfitab = _mm_cvttps_epi32(rt);
278 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
279 vfitab = _mm_slli_epi32(vfitab,2);
281 /* CUBIC SPLINE TABLE ELECTROSTATICS */
282 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
283 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
284 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
285 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
286 _MM_TRANSPOSE4_PS(Y,F,G,H);
287 Heps = _mm_mul_ps(vfeps,H);
288 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
289 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
290 velec = _mm_mul_ps(qq10,VV);
291 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
292 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 velecsum = _mm_add_ps(velecsum,velec);
299 /* Calculate temporary vectorial force */
300 tx = _mm_mul_ps(fscal,dx10);
301 ty = _mm_mul_ps(fscal,dy10);
302 tz = _mm_mul_ps(fscal,dz10);
304 /* Update vectorial force */
305 fix1 = _mm_add_ps(fix1,tx);
306 fiy1 = _mm_add_ps(fiy1,ty);
307 fiz1 = _mm_add_ps(fiz1,tz);
309 fjx0 = _mm_add_ps(fjx0,tx);
310 fjy0 = _mm_add_ps(fjy0,ty);
311 fjz0 = _mm_add_ps(fjz0,tz);
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 r20 = _mm_mul_ps(rsq20,rinv20);
319 /* Compute parameters for interactions between i and j atoms */
320 qq20 = _mm_mul_ps(iq2,jq0);
322 /* Calculate table index by multiplying r with table scale and truncate to integer */
323 rt = _mm_mul_ps(r20,vftabscale);
324 vfitab = _mm_cvttps_epi32(rt);
325 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
326 vfitab = _mm_slli_epi32(vfitab,2);
328 /* CUBIC SPLINE TABLE ELECTROSTATICS */
329 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
330 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
331 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
332 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
333 _MM_TRANSPOSE4_PS(Y,F,G,H);
334 Heps = _mm_mul_ps(vfeps,H);
335 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
336 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
337 velec = _mm_mul_ps(qq20,VV);
338 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
339 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velecsum = _mm_add_ps(velecsum,velec);
346 /* Calculate temporary vectorial force */
347 tx = _mm_mul_ps(fscal,dx20);
348 ty = _mm_mul_ps(fscal,dy20);
349 tz = _mm_mul_ps(fscal,dz20);
351 /* Update vectorial force */
352 fix2 = _mm_add_ps(fix2,tx);
353 fiy2 = _mm_add_ps(fiy2,ty);
354 fiz2 = _mm_add_ps(fiz2,tz);
356 fjx0 = _mm_add_ps(fjx0,tx);
357 fjy0 = _mm_add_ps(fjy0,ty);
358 fjz0 = _mm_add_ps(fjz0,tz);
360 fjptrA = f+j_coord_offsetA;
361 fjptrB = f+j_coord_offsetB;
362 fjptrC = f+j_coord_offsetC;
363 fjptrD = f+j_coord_offsetD;
365 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
367 /* Inner loop uses 129 flops */
373 /* Get j neighbor index, and coordinate index */
374 jnrlistA = jjnr[jidx];
375 jnrlistB = jjnr[jidx+1];
376 jnrlistC = jjnr[jidx+2];
377 jnrlistD = jjnr[jidx+3];
378 /* Sign of each element will be negative for non-real atoms.
379 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
380 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
382 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
383 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
384 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
385 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
386 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
387 j_coord_offsetA = DIM*jnrA;
388 j_coord_offsetB = DIM*jnrB;
389 j_coord_offsetC = DIM*jnrC;
390 j_coord_offsetD = DIM*jnrD;
392 /* load j atom coordinates */
393 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
394 x+j_coord_offsetC,x+j_coord_offsetD,
397 /* Calculate displacement vector */
398 dx00 = _mm_sub_ps(ix0,jx0);
399 dy00 = _mm_sub_ps(iy0,jy0);
400 dz00 = _mm_sub_ps(iz0,jz0);
401 dx10 = _mm_sub_ps(ix1,jx0);
402 dy10 = _mm_sub_ps(iy1,jy0);
403 dz10 = _mm_sub_ps(iz1,jz0);
404 dx20 = _mm_sub_ps(ix2,jx0);
405 dy20 = _mm_sub_ps(iy2,jy0);
406 dz20 = _mm_sub_ps(iz2,jz0);
408 /* Calculate squared distance and things based on it */
409 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
410 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
411 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
413 rinv00 = sse2_invsqrt_f(rsq00);
414 rinv10 = sse2_invsqrt_f(rsq10);
415 rinv20 = sse2_invsqrt_f(rsq20);
417 /* Load parameters for j particles */
418 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
419 charge+jnrC+0,charge+jnrD+0);
421 fjx0 = _mm_setzero_ps();
422 fjy0 = _mm_setzero_ps();
423 fjz0 = _mm_setzero_ps();
425 /**************************
426 * CALCULATE INTERACTIONS *
427 **************************/
429 r00 = _mm_mul_ps(rsq00,rinv00);
430 r00 = _mm_andnot_ps(dummy_mask,r00);
432 /* Compute parameters for interactions between i and j atoms */
433 qq00 = _mm_mul_ps(iq0,jq0);
435 /* Calculate table index by multiplying r with table scale and truncate to integer */
436 rt = _mm_mul_ps(r00,vftabscale);
437 vfitab = _mm_cvttps_epi32(rt);
438 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
439 vfitab = _mm_slli_epi32(vfitab,2);
441 /* CUBIC SPLINE TABLE ELECTROSTATICS */
442 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
443 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
444 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
445 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
446 _MM_TRANSPOSE4_PS(Y,F,G,H);
447 Heps = _mm_mul_ps(vfeps,H);
448 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
449 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
450 velec = _mm_mul_ps(qq00,VV);
451 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
452 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
454 /* Update potential sum for this i atom from the interaction with this j atom. */
455 velec = _mm_andnot_ps(dummy_mask,velec);
456 velecsum = _mm_add_ps(velecsum,velec);
460 fscal = _mm_andnot_ps(dummy_mask,fscal);
462 /* Calculate temporary vectorial force */
463 tx = _mm_mul_ps(fscal,dx00);
464 ty = _mm_mul_ps(fscal,dy00);
465 tz = _mm_mul_ps(fscal,dz00);
467 /* Update vectorial force */
468 fix0 = _mm_add_ps(fix0,tx);
469 fiy0 = _mm_add_ps(fiy0,ty);
470 fiz0 = _mm_add_ps(fiz0,tz);
472 fjx0 = _mm_add_ps(fjx0,tx);
473 fjy0 = _mm_add_ps(fjy0,ty);
474 fjz0 = _mm_add_ps(fjz0,tz);
476 /**************************
477 * CALCULATE INTERACTIONS *
478 **************************/
480 r10 = _mm_mul_ps(rsq10,rinv10);
481 r10 = _mm_andnot_ps(dummy_mask,r10);
483 /* Compute parameters for interactions between i and j atoms */
484 qq10 = _mm_mul_ps(iq1,jq0);
486 /* Calculate table index by multiplying r with table scale and truncate to integer */
487 rt = _mm_mul_ps(r10,vftabscale);
488 vfitab = _mm_cvttps_epi32(rt);
489 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
490 vfitab = _mm_slli_epi32(vfitab,2);
492 /* CUBIC SPLINE TABLE ELECTROSTATICS */
493 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
494 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
495 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
496 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
497 _MM_TRANSPOSE4_PS(Y,F,G,H);
498 Heps = _mm_mul_ps(vfeps,H);
499 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
500 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
501 velec = _mm_mul_ps(qq10,VV);
502 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
503 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
505 /* Update potential sum for this i atom from the interaction with this j atom. */
506 velec = _mm_andnot_ps(dummy_mask,velec);
507 velecsum = _mm_add_ps(velecsum,velec);
511 fscal = _mm_andnot_ps(dummy_mask,fscal);
513 /* Calculate temporary vectorial force */
514 tx = _mm_mul_ps(fscal,dx10);
515 ty = _mm_mul_ps(fscal,dy10);
516 tz = _mm_mul_ps(fscal,dz10);
518 /* Update vectorial force */
519 fix1 = _mm_add_ps(fix1,tx);
520 fiy1 = _mm_add_ps(fiy1,ty);
521 fiz1 = _mm_add_ps(fiz1,tz);
523 fjx0 = _mm_add_ps(fjx0,tx);
524 fjy0 = _mm_add_ps(fjy0,ty);
525 fjz0 = _mm_add_ps(fjz0,tz);
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
531 r20 = _mm_mul_ps(rsq20,rinv20);
532 r20 = _mm_andnot_ps(dummy_mask,r20);
534 /* Compute parameters for interactions between i and j atoms */
535 qq20 = _mm_mul_ps(iq2,jq0);
537 /* Calculate table index by multiplying r with table scale and truncate to integer */
538 rt = _mm_mul_ps(r20,vftabscale);
539 vfitab = _mm_cvttps_epi32(rt);
540 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
541 vfitab = _mm_slli_epi32(vfitab,2);
543 /* CUBIC SPLINE TABLE ELECTROSTATICS */
544 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
545 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
546 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
547 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
548 _MM_TRANSPOSE4_PS(Y,F,G,H);
549 Heps = _mm_mul_ps(vfeps,H);
550 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
551 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
552 velec = _mm_mul_ps(qq20,VV);
553 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
554 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _mm_andnot_ps(dummy_mask,velec);
558 velecsum = _mm_add_ps(velecsum,velec);
562 fscal = _mm_andnot_ps(dummy_mask,fscal);
564 /* Calculate temporary vectorial force */
565 tx = _mm_mul_ps(fscal,dx20);
566 ty = _mm_mul_ps(fscal,dy20);
567 tz = _mm_mul_ps(fscal,dz20);
569 /* Update vectorial force */
570 fix2 = _mm_add_ps(fix2,tx);
571 fiy2 = _mm_add_ps(fiy2,ty);
572 fiz2 = _mm_add_ps(fiz2,tz);
574 fjx0 = _mm_add_ps(fjx0,tx);
575 fjy0 = _mm_add_ps(fjy0,ty);
576 fjz0 = _mm_add_ps(fjz0,tz);
578 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
579 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
580 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
581 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
583 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
585 /* Inner loop uses 132 flops */
588 /* End of innermost loop */
590 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
591 f+i_coord_offset,fshift+i_shift_offset);
594 /* Update potential energies */
595 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
597 /* Increment number of inner iterations */
598 inneriter += j_index_end - j_index_start;
600 /* Outer loop uses 19 flops */
603 /* Increment number of outer iterations */
606 /* Update outer/inner flops */
608 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*132);
611 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_sse2_single
612 * Electrostatics interaction: CubicSplineTable
613 * VdW interaction: None
614 * Geometry: Water3-Particle
615 * Calculate force/pot: Force
618 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_sse2_single
619 (t_nblist * gmx_restrict nlist,
620 rvec * gmx_restrict xx,
621 rvec * gmx_restrict ff,
622 struct t_forcerec * gmx_restrict fr,
623 t_mdatoms * gmx_restrict mdatoms,
624 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
625 t_nrnb * gmx_restrict nrnb)
627 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
628 * just 0 for non-waters.
629 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
630 * jnr indices corresponding to data put in the four positions in the SIMD register.
632 int i_shift_offset,i_coord_offset,outeriter,inneriter;
633 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
634 int jnrA,jnrB,jnrC,jnrD;
635 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
636 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
637 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
639 real *shiftvec,*fshift,*x,*f;
640 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
642 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
644 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
646 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
648 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
649 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
650 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
651 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
652 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
653 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
654 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
657 __m128i ifour = _mm_set1_epi32(4);
658 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
660 __m128 dummy_mask,cutoff_mask;
661 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
662 __m128 one = _mm_set1_ps(1.0);
663 __m128 two = _mm_set1_ps(2.0);
669 jindex = nlist->jindex;
671 shiftidx = nlist->shift;
673 shiftvec = fr->shift_vec[0];
674 fshift = fr->fshift[0];
675 facel = _mm_set1_ps(fr->ic->epsfac);
676 charge = mdatoms->chargeA;
678 vftab = kernel_data->table_elec->data;
679 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
681 /* Setup water-specific parameters */
682 inr = nlist->iinr[0];
683 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
684 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
685 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
687 /* Avoid stupid compiler warnings */
688 jnrA = jnrB = jnrC = jnrD = 0;
697 for(iidx=0;iidx<4*DIM;iidx++)
702 /* Start outer loop over neighborlists */
703 for(iidx=0; iidx<nri; iidx++)
705 /* Load shift vector for this list */
706 i_shift_offset = DIM*shiftidx[iidx];
708 /* Load limits for loop over neighbors */
709 j_index_start = jindex[iidx];
710 j_index_end = jindex[iidx+1];
712 /* Get outer coordinate index */
714 i_coord_offset = DIM*inr;
716 /* Load i particle coords and add shift vector */
717 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
718 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
720 fix0 = _mm_setzero_ps();
721 fiy0 = _mm_setzero_ps();
722 fiz0 = _mm_setzero_ps();
723 fix1 = _mm_setzero_ps();
724 fiy1 = _mm_setzero_ps();
725 fiz1 = _mm_setzero_ps();
726 fix2 = _mm_setzero_ps();
727 fiy2 = _mm_setzero_ps();
728 fiz2 = _mm_setzero_ps();
730 /* Start inner kernel loop */
731 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
734 /* Get j neighbor index, and coordinate index */
739 j_coord_offsetA = DIM*jnrA;
740 j_coord_offsetB = DIM*jnrB;
741 j_coord_offsetC = DIM*jnrC;
742 j_coord_offsetD = DIM*jnrD;
744 /* load j atom coordinates */
745 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
746 x+j_coord_offsetC,x+j_coord_offsetD,
749 /* Calculate displacement vector */
750 dx00 = _mm_sub_ps(ix0,jx0);
751 dy00 = _mm_sub_ps(iy0,jy0);
752 dz00 = _mm_sub_ps(iz0,jz0);
753 dx10 = _mm_sub_ps(ix1,jx0);
754 dy10 = _mm_sub_ps(iy1,jy0);
755 dz10 = _mm_sub_ps(iz1,jz0);
756 dx20 = _mm_sub_ps(ix2,jx0);
757 dy20 = _mm_sub_ps(iy2,jy0);
758 dz20 = _mm_sub_ps(iz2,jz0);
760 /* Calculate squared distance and things based on it */
761 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
762 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
763 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
765 rinv00 = sse2_invsqrt_f(rsq00);
766 rinv10 = sse2_invsqrt_f(rsq10);
767 rinv20 = sse2_invsqrt_f(rsq20);
769 /* Load parameters for j particles */
770 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
771 charge+jnrC+0,charge+jnrD+0);
773 fjx0 = _mm_setzero_ps();
774 fjy0 = _mm_setzero_ps();
775 fjz0 = _mm_setzero_ps();
777 /**************************
778 * CALCULATE INTERACTIONS *
779 **************************/
781 r00 = _mm_mul_ps(rsq00,rinv00);
783 /* Compute parameters for interactions between i and j atoms */
784 qq00 = _mm_mul_ps(iq0,jq0);
786 /* Calculate table index by multiplying r with table scale and truncate to integer */
787 rt = _mm_mul_ps(r00,vftabscale);
788 vfitab = _mm_cvttps_epi32(rt);
789 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
790 vfitab = _mm_slli_epi32(vfitab,2);
792 /* CUBIC SPLINE TABLE ELECTROSTATICS */
793 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
794 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
795 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
796 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
797 _MM_TRANSPOSE4_PS(Y,F,G,H);
798 Heps = _mm_mul_ps(vfeps,H);
799 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
800 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
801 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
805 /* Calculate temporary vectorial force */
806 tx = _mm_mul_ps(fscal,dx00);
807 ty = _mm_mul_ps(fscal,dy00);
808 tz = _mm_mul_ps(fscal,dz00);
810 /* Update vectorial force */
811 fix0 = _mm_add_ps(fix0,tx);
812 fiy0 = _mm_add_ps(fiy0,ty);
813 fiz0 = _mm_add_ps(fiz0,tz);
815 fjx0 = _mm_add_ps(fjx0,tx);
816 fjy0 = _mm_add_ps(fjy0,ty);
817 fjz0 = _mm_add_ps(fjz0,tz);
819 /**************************
820 * CALCULATE INTERACTIONS *
821 **************************/
823 r10 = _mm_mul_ps(rsq10,rinv10);
825 /* Compute parameters for interactions between i and j atoms */
826 qq10 = _mm_mul_ps(iq1,jq0);
828 /* Calculate table index by multiplying r with table scale and truncate to integer */
829 rt = _mm_mul_ps(r10,vftabscale);
830 vfitab = _mm_cvttps_epi32(rt);
831 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
832 vfitab = _mm_slli_epi32(vfitab,2);
834 /* CUBIC SPLINE TABLE ELECTROSTATICS */
835 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
836 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
837 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
838 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
839 _MM_TRANSPOSE4_PS(Y,F,G,H);
840 Heps = _mm_mul_ps(vfeps,H);
841 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
842 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
843 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
847 /* Calculate temporary vectorial force */
848 tx = _mm_mul_ps(fscal,dx10);
849 ty = _mm_mul_ps(fscal,dy10);
850 tz = _mm_mul_ps(fscal,dz10);
852 /* Update vectorial force */
853 fix1 = _mm_add_ps(fix1,tx);
854 fiy1 = _mm_add_ps(fiy1,ty);
855 fiz1 = _mm_add_ps(fiz1,tz);
857 fjx0 = _mm_add_ps(fjx0,tx);
858 fjy0 = _mm_add_ps(fjy0,ty);
859 fjz0 = _mm_add_ps(fjz0,tz);
861 /**************************
862 * CALCULATE INTERACTIONS *
863 **************************/
865 r20 = _mm_mul_ps(rsq20,rinv20);
867 /* Compute parameters for interactions between i and j atoms */
868 qq20 = _mm_mul_ps(iq2,jq0);
870 /* Calculate table index by multiplying r with table scale and truncate to integer */
871 rt = _mm_mul_ps(r20,vftabscale);
872 vfitab = _mm_cvttps_epi32(rt);
873 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
874 vfitab = _mm_slli_epi32(vfitab,2);
876 /* CUBIC SPLINE TABLE ELECTROSTATICS */
877 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
878 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
879 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
880 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
881 _MM_TRANSPOSE4_PS(Y,F,G,H);
882 Heps = _mm_mul_ps(vfeps,H);
883 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
884 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
885 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
889 /* Calculate temporary vectorial force */
890 tx = _mm_mul_ps(fscal,dx20);
891 ty = _mm_mul_ps(fscal,dy20);
892 tz = _mm_mul_ps(fscal,dz20);
894 /* Update vectorial force */
895 fix2 = _mm_add_ps(fix2,tx);
896 fiy2 = _mm_add_ps(fiy2,ty);
897 fiz2 = _mm_add_ps(fiz2,tz);
899 fjx0 = _mm_add_ps(fjx0,tx);
900 fjy0 = _mm_add_ps(fjy0,ty);
901 fjz0 = _mm_add_ps(fjz0,tz);
903 fjptrA = f+j_coord_offsetA;
904 fjptrB = f+j_coord_offsetB;
905 fjptrC = f+j_coord_offsetC;
906 fjptrD = f+j_coord_offsetD;
908 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
910 /* Inner loop uses 117 flops */
916 /* Get j neighbor index, and coordinate index */
917 jnrlistA = jjnr[jidx];
918 jnrlistB = jjnr[jidx+1];
919 jnrlistC = jjnr[jidx+2];
920 jnrlistD = jjnr[jidx+3];
921 /* Sign of each element will be negative for non-real atoms.
922 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
923 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
925 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
926 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
927 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
928 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
929 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
930 j_coord_offsetA = DIM*jnrA;
931 j_coord_offsetB = DIM*jnrB;
932 j_coord_offsetC = DIM*jnrC;
933 j_coord_offsetD = DIM*jnrD;
935 /* load j atom coordinates */
936 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
937 x+j_coord_offsetC,x+j_coord_offsetD,
940 /* Calculate displacement vector */
941 dx00 = _mm_sub_ps(ix0,jx0);
942 dy00 = _mm_sub_ps(iy0,jy0);
943 dz00 = _mm_sub_ps(iz0,jz0);
944 dx10 = _mm_sub_ps(ix1,jx0);
945 dy10 = _mm_sub_ps(iy1,jy0);
946 dz10 = _mm_sub_ps(iz1,jz0);
947 dx20 = _mm_sub_ps(ix2,jx0);
948 dy20 = _mm_sub_ps(iy2,jy0);
949 dz20 = _mm_sub_ps(iz2,jz0);
951 /* Calculate squared distance and things based on it */
952 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
953 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
954 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
956 rinv00 = sse2_invsqrt_f(rsq00);
957 rinv10 = sse2_invsqrt_f(rsq10);
958 rinv20 = sse2_invsqrt_f(rsq20);
960 /* Load parameters for j particles */
961 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
962 charge+jnrC+0,charge+jnrD+0);
964 fjx0 = _mm_setzero_ps();
965 fjy0 = _mm_setzero_ps();
966 fjz0 = _mm_setzero_ps();
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
972 r00 = _mm_mul_ps(rsq00,rinv00);
973 r00 = _mm_andnot_ps(dummy_mask,r00);
975 /* Compute parameters for interactions between i and j atoms */
976 qq00 = _mm_mul_ps(iq0,jq0);
978 /* Calculate table index by multiplying r with table scale and truncate to integer */
979 rt = _mm_mul_ps(r00,vftabscale);
980 vfitab = _mm_cvttps_epi32(rt);
981 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
982 vfitab = _mm_slli_epi32(vfitab,2);
984 /* CUBIC SPLINE TABLE ELECTROSTATICS */
985 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
986 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
987 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
988 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
989 _MM_TRANSPOSE4_PS(Y,F,G,H);
990 Heps = _mm_mul_ps(vfeps,H);
991 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
992 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
993 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
997 fscal = _mm_andnot_ps(dummy_mask,fscal);
999 /* Calculate temporary vectorial force */
1000 tx = _mm_mul_ps(fscal,dx00);
1001 ty = _mm_mul_ps(fscal,dy00);
1002 tz = _mm_mul_ps(fscal,dz00);
1004 /* Update vectorial force */
1005 fix0 = _mm_add_ps(fix0,tx);
1006 fiy0 = _mm_add_ps(fiy0,ty);
1007 fiz0 = _mm_add_ps(fiz0,tz);
1009 fjx0 = _mm_add_ps(fjx0,tx);
1010 fjy0 = _mm_add_ps(fjy0,ty);
1011 fjz0 = _mm_add_ps(fjz0,tz);
1013 /**************************
1014 * CALCULATE INTERACTIONS *
1015 **************************/
1017 r10 = _mm_mul_ps(rsq10,rinv10);
1018 r10 = _mm_andnot_ps(dummy_mask,r10);
1020 /* Compute parameters for interactions between i and j atoms */
1021 qq10 = _mm_mul_ps(iq1,jq0);
1023 /* Calculate table index by multiplying r with table scale and truncate to integer */
1024 rt = _mm_mul_ps(r10,vftabscale);
1025 vfitab = _mm_cvttps_epi32(rt);
1026 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1027 vfitab = _mm_slli_epi32(vfitab,2);
1029 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1030 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1031 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1032 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1033 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1034 _MM_TRANSPOSE4_PS(Y,F,G,H);
1035 Heps = _mm_mul_ps(vfeps,H);
1036 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1037 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1038 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1042 fscal = _mm_andnot_ps(dummy_mask,fscal);
1044 /* Calculate temporary vectorial force */
1045 tx = _mm_mul_ps(fscal,dx10);
1046 ty = _mm_mul_ps(fscal,dy10);
1047 tz = _mm_mul_ps(fscal,dz10);
1049 /* Update vectorial force */
1050 fix1 = _mm_add_ps(fix1,tx);
1051 fiy1 = _mm_add_ps(fiy1,ty);
1052 fiz1 = _mm_add_ps(fiz1,tz);
1054 fjx0 = _mm_add_ps(fjx0,tx);
1055 fjy0 = _mm_add_ps(fjy0,ty);
1056 fjz0 = _mm_add_ps(fjz0,tz);
1058 /**************************
1059 * CALCULATE INTERACTIONS *
1060 **************************/
1062 r20 = _mm_mul_ps(rsq20,rinv20);
1063 r20 = _mm_andnot_ps(dummy_mask,r20);
1065 /* Compute parameters for interactions between i and j atoms */
1066 qq20 = _mm_mul_ps(iq2,jq0);
1068 /* Calculate table index by multiplying r with table scale and truncate to integer */
1069 rt = _mm_mul_ps(r20,vftabscale);
1070 vfitab = _mm_cvttps_epi32(rt);
1071 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1072 vfitab = _mm_slli_epi32(vfitab,2);
1074 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1075 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1076 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1077 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1078 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1079 _MM_TRANSPOSE4_PS(Y,F,G,H);
1080 Heps = _mm_mul_ps(vfeps,H);
1081 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1082 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1083 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1087 fscal = _mm_andnot_ps(dummy_mask,fscal);
1089 /* Calculate temporary vectorial force */
1090 tx = _mm_mul_ps(fscal,dx20);
1091 ty = _mm_mul_ps(fscal,dy20);
1092 tz = _mm_mul_ps(fscal,dz20);
1094 /* Update vectorial force */
1095 fix2 = _mm_add_ps(fix2,tx);
1096 fiy2 = _mm_add_ps(fiy2,ty);
1097 fiz2 = _mm_add_ps(fiz2,tz);
1099 fjx0 = _mm_add_ps(fjx0,tx);
1100 fjy0 = _mm_add_ps(fjy0,ty);
1101 fjz0 = _mm_add_ps(fjz0,tz);
1103 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1104 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1105 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1106 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1108 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1110 /* Inner loop uses 120 flops */
1113 /* End of innermost loop */
1115 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1116 f+i_coord_offset,fshift+i_shift_offset);
1118 /* Increment number of inner iterations */
1119 inneriter += j_index_end - j_index_start;
1121 /* Outer loop uses 18 flops */
1124 /* Increment number of outer iterations */
1127 /* Update outer/inner flops */
1129 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*120);