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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/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_sse2_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_sse2_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
103 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
105 __m128i ifour = _mm_set1_epi32(4);
106 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
108 __m128 dummy_mask,cutoff_mask;
109 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
110 __m128 one = _mm_set1_ps(1.0);
111 __m128 two = _mm_set1_ps(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_ps(fr->epsfac);
124 charge = mdatoms->chargeA;
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 vftab = kernel_data->table_elec->data;
130 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
135 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
136 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
137 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
139 /* Avoid stupid compiler warnings */
140 jnrA = jnrB = jnrC = jnrD = 0;
149 for(iidx=0;iidx<4*DIM;iidx++)
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _mm_setzero_ps();
173 fiy0 = _mm_setzero_ps();
174 fiz0 = _mm_setzero_ps();
175 fix1 = _mm_setzero_ps();
176 fiy1 = _mm_setzero_ps();
177 fiz1 = _mm_setzero_ps();
178 fix2 = _mm_setzero_ps();
179 fiy2 = _mm_setzero_ps();
180 fiz2 = _mm_setzero_ps();
182 /* Reset potential sums */
183 velecsum = _mm_setzero_ps();
184 vvdwsum = _mm_setzero_ps();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
190 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
197 j_coord_offsetC = DIM*jnrC;
198 j_coord_offsetD = DIM*jnrD;
200 /* load j atom coordinates */
201 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
202 x+j_coord_offsetC,x+j_coord_offsetD,
205 /* Calculate displacement vector */
206 dx00 = _mm_sub_ps(ix0,jx0);
207 dy00 = _mm_sub_ps(iy0,jy0);
208 dz00 = _mm_sub_ps(iz0,jz0);
209 dx10 = _mm_sub_ps(ix1,jx0);
210 dy10 = _mm_sub_ps(iy1,jy0);
211 dz10 = _mm_sub_ps(iz1,jz0);
212 dx20 = _mm_sub_ps(ix2,jx0);
213 dy20 = _mm_sub_ps(iy2,jy0);
214 dz20 = _mm_sub_ps(iz2,jz0);
216 /* Calculate squared distance and things based on it */
217 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
218 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
219 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
221 rinv00 = gmx_mm_invsqrt_ps(rsq00);
222 rinv10 = gmx_mm_invsqrt_ps(rsq10);
223 rinv20 = gmx_mm_invsqrt_ps(rsq20);
225 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
227 /* Load parameters for j particles */
228 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
229 charge+jnrC+0,charge+jnrD+0);
230 vdwjidx0A = 2*vdwtype[jnrA+0];
231 vdwjidx0B = 2*vdwtype[jnrB+0];
232 vdwjidx0C = 2*vdwtype[jnrC+0];
233 vdwjidx0D = 2*vdwtype[jnrD+0];
235 fjx0 = _mm_setzero_ps();
236 fjy0 = _mm_setzero_ps();
237 fjz0 = _mm_setzero_ps();
239 /**************************
240 * CALCULATE INTERACTIONS *
241 **************************/
243 r00 = _mm_mul_ps(rsq00,rinv00);
245 /* Compute parameters for interactions between i and j atoms */
246 qq00 = _mm_mul_ps(iq0,jq0);
247 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
248 vdwparam+vdwioffset0+vdwjidx0B,
249 vdwparam+vdwioffset0+vdwjidx0C,
250 vdwparam+vdwioffset0+vdwjidx0D,
253 /* Calculate table index by multiplying r with table scale and truncate to integer */
254 rt = _mm_mul_ps(r00,vftabscale);
255 vfitab = _mm_cvttps_epi32(rt);
256 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
257 vfitab = _mm_slli_epi32(vfitab,2);
259 /* CUBIC SPLINE TABLE ELECTROSTATICS */
260 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
261 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
262 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
263 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
264 _MM_TRANSPOSE4_PS(Y,F,G,H);
265 Heps = _mm_mul_ps(vfeps,H);
266 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
267 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
268 velec = _mm_mul_ps(qq00,VV);
269 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
270 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
272 /* LENNARD-JONES DISPERSION/REPULSION */
274 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
275 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
276 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
277 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
278 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
280 /* Update potential sum for this i atom from the interaction with this j atom. */
281 velecsum = _mm_add_ps(velecsum,velec);
282 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
284 fscal = _mm_add_ps(felec,fvdw);
286 /* Calculate temporary vectorial force */
287 tx = _mm_mul_ps(fscal,dx00);
288 ty = _mm_mul_ps(fscal,dy00);
289 tz = _mm_mul_ps(fscal,dz00);
291 /* Update vectorial force */
292 fix0 = _mm_add_ps(fix0,tx);
293 fiy0 = _mm_add_ps(fiy0,ty);
294 fiz0 = _mm_add_ps(fiz0,tz);
296 fjx0 = _mm_add_ps(fjx0,tx);
297 fjy0 = _mm_add_ps(fjy0,ty);
298 fjz0 = _mm_add_ps(fjz0,tz);
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 r10 = _mm_mul_ps(rsq10,rinv10);
306 /* Compute parameters for interactions between i and j atoms */
307 qq10 = _mm_mul_ps(iq1,jq0);
309 /* Calculate table index by multiplying r with table scale and truncate to integer */
310 rt = _mm_mul_ps(r10,vftabscale);
311 vfitab = _mm_cvttps_epi32(rt);
312 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
313 vfitab = _mm_slli_epi32(vfitab,2);
315 /* CUBIC SPLINE TABLE ELECTROSTATICS */
316 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
317 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
318 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
319 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
320 _MM_TRANSPOSE4_PS(Y,F,G,H);
321 Heps = _mm_mul_ps(vfeps,H);
322 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
323 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
324 velec = _mm_mul_ps(qq10,VV);
325 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
326 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 velecsum = _mm_add_ps(velecsum,velec);
333 /* Calculate temporary vectorial force */
334 tx = _mm_mul_ps(fscal,dx10);
335 ty = _mm_mul_ps(fscal,dy10);
336 tz = _mm_mul_ps(fscal,dz10);
338 /* Update vectorial force */
339 fix1 = _mm_add_ps(fix1,tx);
340 fiy1 = _mm_add_ps(fiy1,ty);
341 fiz1 = _mm_add_ps(fiz1,tz);
343 fjx0 = _mm_add_ps(fjx0,tx);
344 fjy0 = _mm_add_ps(fjy0,ty);
345 fjz0 = _mm_add_ps(fjz0,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 r20 = _mm_mul_ps(rsq20,rinv20);
353 /* Compute parameters for interactions between i and j atoms */
354 qq20 = _mm_mul_ps(iq2,jq0);
356 /* Calculate table index by multiplying r with table scale and truncate to integer */
357 rt = _mm_mul_ps(r20,vftabscale);
358 vfitab = _mm_cvttps_epi32(rt);
359 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
360 vfitab = _mm_slli_epi32(vfitab,2);
362 /* CUBIC SPLINE TABLE ELECTROSTATICS */
363 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
364 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
365 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
366 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
367 _MM_TRANSPOSE4_PS(Y,F,G,H);
368 Heps = _mm_mul_ps(vfeps,H);
369 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
370 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
371 velec = _mm_mul_ps(qq20,VV);
372 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
373 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velecsum = _mm_add_ps(velecsum,velec);
380 /* Calculate temporary vectorial force */
381 tx = _mm_mul_ps(fscal,dx20);
382 ty = _mm_mul_ps(fscal,dy20);
383 tz = _mm_mul_ps(fscal,dz20);
385 /* Update vectorial force */
386 fix2 = _mm_add_ps(fix2,tx);
387 fiy2 = _mm_add_ps(fiy2,ty);
388 fiz2 = _mm_add_ps(fiz2,tz);
390 fjx0 = _mm_add_ps(fjx0,tx);
391 fjy0 = _mm_add_ps(fjy0,ty);
392 fjz0 = _mm_add_ps(fjz0,tz);
394 fjptrA = f+j_coord_offsetA;
395 fjptrB = f+j_coord_offsetB;
396 fjptrC = f+j_coord_offsetC;
397 fjptrD = f+j_coord_offsetD;
399 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
401 /* Inner loop uses 142 flops */
407 /* Get j neighbor index, and coordinate index */
408 jnrlistA = jjnr[jidx];
409 jnrlistB = jjnr[jidx+1];
410 jnrlistC = jjnr[jidx+2];
411 jnrlistD = jjnr[jidx+3];
412 /* Sign of each element will be negative for non-real atoms.
413 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
414 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
416 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
417 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
418 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
419 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
420 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
421 j_coord_offsetA = DIM*jnrA;
422 j_coord_offsetB = DIM*jnrB;
423 j_coord_offsetC = DIM*jnrC;
424 j_coord_offsetD = DIM*jnrD;
426 /* load j atom coordinates */
427 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
428 x+j_coord_offsetC,x+j_coord_offsetD,
431 /* Calculate displacement vector */
432 dx00 = _mm_sub_ps(ix0,jx0);
433 dy00 = _mm_sub_ps(iy0,jy0);
434 dz00 = _mm_sub_ps(iz0,jz0);
435 dx10 = _mm_sub_ps(ix1,jx0);
436 dy10 = _mm_sub_ps(iy1,jy0);
437 dz10 = _mm_sub_ps(iz1,jz0);
438 dx20 = _mm_sub_ps(ix2,jx0);
439 dy20 = _mm_sub_ps(iy2,jy0);
440 dz20 = _mm_sub_ps(iz2,jz0);
442 /* Calculate squared distance and things based on it */
443 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
444 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
445 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
447 rinv00 = gmx_mm_invsqrt_ps(rsq00);
448 rinv10 = gmx_mm_invsqrt_ps(rsq10);
449 rinv20 = gmx_mm_invsqrt_ps(rsq20);
451 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
453 /* Load parameters for j particles */
454 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
455 charge+jnrC+0,charge+jnrD+0);
456 vdwjidx0A = 2*vdwtype[jnrA+0];
457 vdwjidx0B = 2*vdwtype[jnrB+0];
458 vdwjidx0C = 2*vdwtype[jnrC+0];
459 vdwjidx0D = 2*vdwtype[jnrD+0];
461 fjx0 = _mm_setzero_ps();
462 fjy0 = _mm_setzero_ps();
463 fjz0 = _mm_setzero_ps();
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
469 r00 = _mm_mul_ps(rsq00,rinv00);
470 r00 = _mm_andnot_ps(dummy_mask,r00);
472 /* Compute parameters for interactions between i and j atoms */
473 qq00 = _mm_mul_ps(iq0,jq0);
474 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
475 vdwparam+vdwioffset0+vdwjidx0B,
476 vdwparam+vdwioffset0+vdwjidx0C,
477 vdwparam+vdwioffset0+vdwjidx0D,
480 /* Calculate table index by multiplying r with table scale and truncate to integer */
481 rt = _mm_mul_ps(r00,vftabscale);
482 vfitab = _mm_cvttps_epi32(rt);
483 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
484 vfitab = _mm_slli_epi32(vfitab,2);
486 /* CUBIC SPLINE TABLE ELECTROSTATICS */
487 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
488 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
489 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
490 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
491 _MM_TRANSPOSE4_PS(Y,F,G,H);
492 Heps = _mm_mul_ps(vfeps,H);
493 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
494 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
495 velec = _mm_mul_ps(qq00,VV);
496 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
497 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
499 /* LENNARD-JONES DISPERSION/REPULSION */
501 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
502 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
503 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
504 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
505 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velec = _mm_andnot_ps(dummy_mask,velec);
509 velecsum = _mm_add_ps(velecsum,velec);
510 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
511 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
513 fscal = _mm_add_ps(felec,fvdw);
515 fscal = _mm_andnot_ps(dummy_mask,fscal);
517 /* Calculate temporary vectorial force */
518 tx = _mm_mul_ps(fscal,dx00);
519 ty = _mm_mul_ps(fscal,dy00);
520 tz = _mm_mul_ps(fscal,dz00);
522 /* Update vectorial force */
523 fix0 = _mm_add_ps(fix0,tx);
524 fiy0 = _mm_add_ps(fiy0,ty);
525 fiz0 = _mm_add_ps(fiz0,tz);
527 fjx0 = _mm_add_ps(fjx0,tx);
528 fjy0 = _mm_add_ps(fjy0,ty);
529 fjz0 = _mm_add_ps(fjz0,tz);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 r10 = _mm_mul_ps(rsq10,rinv10);
536 r10 = _mm_andnot_ps(dummy_mask,r10);
538 /* Compute parameters for interactions between i and j atoms */
539 qq10 = _mm_mul_ps(iq1,jq0);
541 /* Calculate table index by multiplying r with table scale and truncate to integer */
542 rt = _mm_mul_ps(r10,vftabscale);
543 vfitab = _mm_cvttps_epi32(rt);
544 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
545 vfitab = _mm_slli_epi32(vfitab,2);
547 /* CUBIC SPLINE TABLE ELECTROSTATICS */
548 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
549 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
550 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
551 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
552 _MM_TRANSPOSE4_PS(Y,F,G,H);
553 Heps = _mm_mul_ps(vfeps,H);
554 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
555 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
556 velec = _mm_mul_ps(qq10,VV);
557 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
558 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velec = _mm_andnot_ps(dummy_mask,velec);
562 velecsum = _mm_add_ps(velecsum,velec);
566 fscal = _mm_andnot_ps(dummy_mask,fscal);
568 /* Calculate temporary vectorial force */
569 tx = _mm_mul_ps(fscal,dx10);
570 ty = _mm_mul_ps(fscal,dy10);
571 tz = _mm_mul_ps(fscal,dz10);
573 /* Update vectorial force */
574 fix1 = _mm_add_ps(fix1,tx);
575 fiy1 = _mm_add_ps(fiy1,ty);
576 fiz1 = _mm_add_ps(fiz1,tz);
578 fjx0 = _mm_add_ps(fjx0,tx);
579 fjy0 = _mm_add_ps(fjy0,ty);
580 fjz0 = _mm_add_ps(fjz0,tz);
582 /**************************
583 * CALCULATE INTERACTIONS *
584 **************************/
586 r20 = _mm_mul_ps(rsq20,rinv20);
587 r20 = _mm_andnot_ps(dummy_mask,r20);
589 /* Compute parameters for interactions between i and j atoms */
590 qq20 = _mm_mul_ps(iq2,jq0);
592 /* Calculate table index by multiplying r with table scale and truncate to integer */
593 rt = _mm_mul_ps(r20,vftabscale);
594 vfitab = _mm_cvttps_epi32(rt);
595 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
596 vfitab = _mm_slli_epi32(vfitab,2);
598 /* CUBIC SPLINE TABLE ELECTROSTATICS */
599 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
600 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
601 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
602 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
603 _MM_TRANSPOSE4_PS(Y,F,G,H);
604 Heps = _mm_mul_ps(vfeps,H);
605 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
606 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
607 velec = _mm_mul_ps(qq20,VV);
608 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
609 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
611 /* Update potential sum for this i atom from the interaction with this j atom. */
612 velec = _mm_andnot_ps(dummy_mask,velec);
613 velecsum = _mm_add_ps(velecsum,velec);
617 fscal = _mm_andnot_ps(dummy_mask,fscal);
619 /* Calculate temporary vectorial force */
620 tx = _mm_mul_ps(fscal,dx20);
621 ty = _mm_mul_ps(fscal,dy20);
622 tz = _mm_mul_ps(fscal,dz20);
624 /* Update vectorial force */
625 fix2 = _mm_add_ps(fix2,tx);
626 fiy2 = _mm_add_ps(fiy2,ty);
627 fiz2 = _mm_add_ps(fiz2,tz);
629 fjx0 = _mm_add_ps(fjx0,tx);
630 fjy0 = _mm_add_ps(fjy0,ty);
631 fjz0 = _mm_add_ps(fjz0,tz);
633 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
634 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
635 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
636 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
638 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
640 /* Inner loop uses 145 flops */
643 /* End of innermost loop */
645 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
646 f+i_coord_offset,fshift+i_shift_offset);
649 /* Update potential energies */
650 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
651 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
653 /* Increment number of inner iterations */
654 inneriter += j_index_end - j_index_start;
656 /* Outer loop uses 20 flops */
659 /* Increment number of outer iterations */
662 /* Update outer/inner flops */
664 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145);
667 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_sse2_single
668 * Electrostatics interaction: CubicSplineTable
669 * VdW interaction: LennardJones
670 * Geometry: Water3-Particle
671 * Calculate force/pot: Force
674 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_sse2_single
675 (t_nblist * gmx_restrict nlist,
676 rvec * gmx_restrict xx,
677 rvec * gmx_restrict ff,
678 t_forcerec * gmx_restrict fr,
679 t_mdatoms * gmx_restrict mdatoms,
680 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
681 t_nrnb * gmx_restrict nrnb)
683 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
684 * just 0 for non-waters.
685 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
686 * jnr indices corresponding to data put in the four positions in the SIMD register.
688 int i_shift_offset,i_coord_offset,outeriter,inneriter;
689 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
690 int jnrA,jnrB,jnrC,jnrD;
691 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
692 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
693 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
695 real *shiftvec,*fshift,*x,*f;
696 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
698 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
700 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
702 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
704 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
705 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
706 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
707 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
708 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
709 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
710 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
713 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
716 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
717 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
719 __m128i ifour = _mm_set1_epi32(4);
720 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
722 __m128 dummy_mask,cutoff_mask;
723 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
724 __m128 one = _mm_set1_ps(1.0);
725 __m128 two = _mm_set1_ps(2.0);
731 jindex = nlist->jindex;
733 shiftidx = nlist->shift;
735 shiftvec = fr->shift_vec[0];
736 fshift = fr->fshift[0];
737 facel = _mm_set1_ps(fr->epsfac);
738 charge = mdatoms->chargeA;
739 nvdwtype = fr->ntype;
741 vdwtype = mdatoms->typeA;
743 vftab = kernel_data->table_elec->data;
744 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
746 /* Setup water-specific parameters */
747 inr = nlist->iinr[0];
748 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
749 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
750 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
751 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
753 /* Avoid stupid compiler warnings */
754 jnrA = jnrB = jnrC = jnrD = 0;
763 for(iidx=0;iidx<4*DIM;iidx++)
768 /* Start outer loop over neighborlists */
769 for(iidx=0; iidx<nri; iidx++)
771 /* Load shift vector for this list */
772 i_shift_offset = DIM*shiftidx[iidx];
774 /* Load limits for loop over neighbors */
775 j_index_start = jindex[iidx];
776 j_index_end = jindex[iidx+1];
778 /* Get outer coordinate index */
780 i_coord_offset = DIM*inr;
782 /* Load i particle coords and add shift vector */
783 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
784 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
786 fix0 = _mm_setzero_ps();
787 fiy0 = _mm_setzero_ps();
788 fiz0 = _mm_setzero_ps();
789 fix1 = _mm_setzero_ps();
790 fiy1 = _mm_setzero_ps();
791 fiz1 = _mm_setzero_ps();
792 fix2 = _mm_setzero_ps();
793 fiy2 = _mm_setzero_ps();
794 fiz2 = _mm_setzero_ps();
796 /* Start inner kernel loop */
797 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
800 /* Get j neighbor index, and coordinate index */
805 j_coord_offsetA = DIM*jnrA;
806 j_coord_offsetB = DIM*jnrB;
807 j_coord_offsetC = DIM*jnrC;
808 j_coord_offsetD = DIM*jnrD;
810 /* load j atom coordinates */
811 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
812 x+j_coord_offsetC,x+j_coord_offsetD,
815 /* Calculate displacement vector */
816 dx00 = _mm_sub_ps(ix0,jx0);
817 dy00 = _mm_sub_ps(iy0,jy0);
818 dz00 = _mm_sub_ps(iz0,jz0);
819 dx10 = _mm_sub_ps(ix1,jx0);
820 dy10 = _mm_sub_ps(iy1,jy0);
821 dz10 = _mm_sub_ps(iz1,jz0);
822 dx20 = _mm_sub_ps(ix2,jx0);
823 dy20 = _mm_sub_ps(iy2,jy0);
824 dz20 = _mm_sub_ps(iz2,jz0);
826 /* Calculate squared distance and things based on it */
827 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
828 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
829 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
831 rinv00 = gmx_mm_invsqrt_ps(rsq00);
832 rinv10 = gmx_mm_invsqrt_ps(rsq10);
833 rinv20 = gmx_mm_invsqrt_ps(rsq20);
835 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
837 /* Load parameters for j particles */
838 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
839 charge+jnrC+0,charge+jnrD+0);
840 vdwjidx0A = 2*vdwtype[jnrA+0];
841 vdwjidx0B = 2*vdwtype[jnrB+0];
842 vdwjidx0C = 2*vdwtype[jnrC+0];
843 vdwjidx0D = 2*vdwtype[jnrD+0];
845 fjx0 = _mm_setzero_ps();
846 fjy0 = _mm_setzero_ps();
847 fjz0 = _mm_setzero_ps();
849 /**************************
850 * CALCULATE INTERACTIONS *
851 **************************/
853 r00 = _mm_mul_ps(rsq00,rinv00);
855 /* Compute parameters for interactions between i and j atoms */
856 qq00 = _mm_mul_ps(iq0,jq0);
857 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
858 vdwparam+vdwioffset0+vdwjidx0B,
859 vdwparam+vdwioffset0+vdwjidx0C,
860 vdwparam+vdwioffset0+vdwjidx0D,
863 /* Calculate table index by multiplying r with table scale and truncate to integer */
864 rt = _mm_mul_ps(r00,vftabscale);
865 vfitab = _mm_cvttps_epi32(rt);
866 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
867 vfitab = _mm_slli_epi32(vfitab,2);
869 /* CUBIC SPLINE TABLE ELECTROSTATICS */
870 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
871 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
872 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
873 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
874 _MM_TRANSPOSE4_PS(Y,F,G,H);
875 Heps = _mm_mul_ps(vfeps,H);
876 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
877 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
878 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
880 /* LENNARD-JONES DISPERSION/REPULSION */
882 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
883 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
885 fscal = _mm_add_ps(felec,fvdw);
887 /* Calculate temporary vectorial force */
888 tx = _mm_mul_ps(fscal,dx00);
889 ty = _mm_mul_ps(fscal,dy00);
890 tz = _mm_mul_ps(fscal,dz00);
892 /* Update vectorial force */
893 fix0 = _mm_add_ps(fix0,tx);
894 fiy0 = _mm_add_ps(fiy0,ty);
895 fiz0 = _mm_add_ps(fiz0,tz);
897 fjx0 = _mm_add_ps(fjx0,tx);
898 fjy0 = _mm_add_ps(fjy0,ty);
899 fjz0 = _mm_add_ps(fjz0,tz);
901 /**************************
902 * CALCULATE INTERACTIONS *
903 **************************/
905 r10 = _mm_mul_ps(rsq10,rinv10);
907 /* Compute parameters for interactions between i and j atoms */
908 qq10 = _mm_mul_ps(iq1,jq0);
910 /* Calculate table index by multiplying r with table scale and truncate to integer */
911 rt = _mm_mul_ps(r10,vftabscale);
912 vfitab = _mm_cvttps_epi32(rt);
913 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
914 vfitab = _mm_slli_epi32(vfitab,2);
916 /* CUBIC SPLINE TABLE ELECTROSTATICS */
917 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
918 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
919 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
920 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
921 _MM_TRANSPOSE4_PS(Y,F,G,H);
922 Heps = _mm_mul_ps(vfeps,H);
923 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
924 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
925 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
929 /* Calculate temporary vectorial force */
930 tx = _mm_mul_ps(fscal,dx10);
931 ty = _mm_mul_ps(fscal,dy10);
932 tz = _mm_mul_ps(fscal,dz10);
934 /* Update vectorial force */
935 fix1 = _mm_add_ps(fix1,tx);
936 fiy1 = _mm_add_ps(fiy1,ty);
937 fiz1 = _mm_add_ps(fiz1,tz);
939 fjx0 = _mm_add_ps(fjx0,tx);
940 fjy0 = _mm_add_ps(fjy0,ty);
941 fjz0 = _mm_add_ps(fjz0,tz);
943 /**************************
944 * CALCULATE INTERACTIONS *
945 **************************/
947 r20 = _mm_mul_ps(rsq20,rinv20);
949 /* Compute parameters for interactions between i and j atoms */
950 qq20 = _mm_mul_ps(iq2,jq0);
952 /* Calculate table index by multiplying r with table scale and truncate to integer */
953 rt = _mm_mul_ps(r20,vftabscale);
954 vfitab = _mm_cvttps_epi32(rt);
955 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
956 vfitab = _mm_slli_epi32(vfitab,2);
958 /* CUBIC SPLINE TABLE ELECTROSTATICS */
959 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
960 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
961 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
962 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
963 _MM_TRANSPOSE4_PS(Y,F,G,H);
964 Heps = _mm_mul_ps(vfeps,H);
965 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
966 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
967 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
971 /* Calculate temporary vectorial force */
972 tx = _mm_mul_ps(fscal,dx20);
973 ty = _mm_mul_ps(fscal,dy20);
974 tz = _mm_mul_ps(fscal,dz20);
976 /* Update vectorial force */
977 fix2 = _mm_add_ps(fix2,tx);
978 fiy2 = _mm_add_ps(fiy2,ty);
979 fiz2 = _mm_add_ps(fiz2,tz);
981 fjx0 = _mm_add_ps(fjx0,tx);
982 fjy0 = _mm_add_ps(fjy0,ty);
983 fjz0 = _mm_add_ps(fjz0,tz);
985 fjptrA = f+j_coord_offsetA;
986 fjptrB = f+j_coord_offsetB;
987 fjptrC = f+j_coord_offsetC;
988 fjptrD = f+j_coord_offsetD;
990 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
992 /* Inner loop uses 125 flops */
998 /* Get j neighbor index, and coordinate index */
999 jnrlistA = jjnr[jidx];
1000 jnrlistB = jjnr[jidx+1];
1001 jnrlistC = jjnr[jidx+2];
1002 jnrlistD = jjnr[jidx+3];
1003 /* Sign of each element will be negative for non-real atoms.
1004 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1005 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1007 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1008 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1009 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1010 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1011 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1012 j_coord_offsetA = DIM*jnrA;
1013 j_coord_offsetB = DIM*jnrB;
1014 j_coord_offsetC = DIM*jnrC;
1015 j_coord_offsetD = DIM*jnrD;
1017 /* load j atom coordinates */
1018 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1019 x+j_coord_offsetC,x+j_coord_offsetD,
1022 /* Calculate displacement vector */
1023 dx00 = _mm_sub_ps(ix0,jx0);
1024 dy00 = _mm_sub_ps(iy0,jy0);
1025 dz00 = _mm_sub_ps(iz0,jz0);
1026 dx10 = _mm_sub_ps(ix1,jx0);
1027 dy10 = _mm_sub_ps(iy1,jy0);
1028 dz10 = _mm_sub_ps(iz1,jz0);
1029 dx20 = _mm_sub_ps(ix2,jx0);
1030 dy20 = _mm_sub_ps(iy2,jy0);
1031 dz20 = _mm_sub_ps(iz2,jz0);
1033 /* Calculate squared distance and things based on it */
1034 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1035 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1036 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1038 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1039 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1040 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1042 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1044 /* Load parameters for j particles */
1045 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1046 charge+jnrC+0,charge+jnrD+0);
1047 vdwjidx0A = 2*vdwtype[jnrA+0];
1048 vdwjidx0B = 2*vdwtype[jnrB+0];
1049 vdwjidx0C = 2*vdwtype[jnrC+0];
1050 vdwjidx0D = 2*vdwtype[jnrD+0];
1052 fjx0 = _mm_setzero_ps();
1053 fjy0 = _mm_setzero_ps();
1054 fjz0 = _mm_setzero_ps();
1056 /**************************
1057 * CALCULATE INTERACTIONS *
1058 **************************/
1060 r00 = _mm_mul_ps(rsq00,rinv00);
1061 r00 = _mm_andnot_ps(dummy_mask,r00);
1063 /* Compute parameters for interactions between i and j atoms */
1064 qq00 = _mm_mul_ps(iq0,jq0);
1065 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1066 vdwparam+vdwioffset0+vdwjidx0B,
1067 vdwparam+vdwioffset0+vdwjidx0C,
1068 vdwparam+vdwioffset0+vdwjidx0D,
1071 /* Calculate table index by multiplying r with table scale and truncate to integer */
1072 rt = _mm_mul_ps(r00,vftabscale);
1073 vfitab = _mm_cvttps_epi32(rt);
1074 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1075 vfitab = _mm_slli_epi32(vfitab,2);
1077 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1078 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1079 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1080 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1081 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1082 _MM_TRANSPOSE4_PS(Y,F,G,H);
1083 Heps = _mm_mul_ps(vfeps,H);
1084 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1085 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1086 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1088 /* LENNARD-JONES DISPERSION/REPULSION */
1090 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1091 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1093 fscal = _mm_add_ps(felec,fvdw);
1095 fscal = _mm_andnot_ps(dummy_mask,fscal);
1097 /* Calculate temporary vectorial force */
1098 tx = _mm_mul_ps(fscal,dx00);
1099 ty = _mm_mul_ps(fscal,dy00);
1100 tz = _mm_mul_ps(fscal,dz00);
1102 /* Update vectorial force */
1103 fix0 = _mm_add_ps(fix0,tx);
1104 fiy0 = _mm_add_ps(fiy0,ty);
1105 fiz0 = _mm_add_ps(fiz0,tz);
1107 fjx0 = _mm_add_ps(fjx0,tx);
1108 fjy0 = _mm_add_ps(fjy0,ty);
1109 fjz0 = _mm_add_ps(fjz0,tz);
1111 /**************************
1112 * CALCULATE INTERACTIONS *
1113 **************************/
1115 r10 = _mm_mul_ps(rsq10,rinv10);
1116 r10 = _mm_andnot_ps(dummy_mask,r10);
1118 /* Compute parameters for interactions between i and j atoms */
1119 qq10 = _mm_mul_ps(iq1,jq0);
1121 /* Calculate table index by multiplying r with table scale and truncate to integer */
1122 rt = _mm_mul_ps(r10,vftabscale);
1123 vfitab = _mm_cvttps_epi32(rt);
1124 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1125 vfitab = _mm_slli_epi32(vfitab,2);
1127 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1128 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1129 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1130 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1131 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1132 _MM_TRANSPOSE4_PS(Y,F,G,H);
1133 Heps = _mm_mul_ps(vfeps,H);
1134 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1135 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1136 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1140 fscal = _mm_andnot_ps(dummy_mask,fscal);
1142 /* Calculate temporary vectorial force */
1143 tx = _mm_mul_ps(fscal,dx10);
1144 ty = _mm_mul_ps(fscal,dy10);
1145 tz = _mm_mul_ps(fscal,dz10);
1147 /* Update vectorial force */
1148 fix1 = _mm_add_ps(fix1,tx);
1149 fiy1 = _mm_add_ps(fiy1,ty);
1150 fiz1 = _mm_add_ps(fiz1,tz);
1152 fjx0 = _mm_add_ps(fjx0,tx);
1153 fjy0 = _mm_add_ps(fjy0,ty);
1154 fjz0 = _mm_add_ps(fjz0,tz);
1156 /**************************
1157 * CALCULATE INTERACTIONS *
1158 **************************/
1160 r20 = _mm_mul_ps(rsq20,rinv20);
1161 r20 = _mm_andnot_ps(dummy_mask,r20);
1163 /* Compute parameters for interactions between i and j atoms */
1164 qq20 = _mm_mul_ps(iq2,jq0);
1166 /* Calculate table index by multiplying r with table scale and truncate to integer */
1167 rt = _mm_mul_ps(r20,vftabscale);
1168 vfitab = _mm_cvttps_epi32(rt);
1169 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1170 vfitab = _mm_slli_epi32(vfitab,2);
1172 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1173 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1174 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1175 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1176 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1177 _MM_TRANSPOSE4_PS(Y,F,G,H);
1178 Heps = _mm_mul_ps(vfeps,H);
1179 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1180 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1181 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1185 fscal = _mm_andnot_ps(dummy_mask,fscal);
1187 /* Calculate temporary vectorial force */
1188 tx = _mm_mul_ps(fscal,dx20);
1189 ty = _mm_mul_ps(fscal,dy20);
1190 tz = _mm_mul_ps(fscal,dz20);
1192 /* Update vectorial force */
1193 fix2 = _mm_add_ps(fix2,tx);
1194 fiy2 = _mm_add_ps(fiy2,ty);
1195 fiz2 = _mm_add_ps(fiz2,tz);
1197 fjx0 = _mm_add_ps(fjx0,tx);
1198 fjy0 = _mm_add_ps(fjy0,ty);
1199 fjz0 = _mm_add_ps(fjz0,tz);
1201 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1202 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1203 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1204 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1206 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1208 /* Inner loop uses 128 flops */
1211 /* End of innermost loop */
1213 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1214 f+i_coord_offset,fshift+i_shift_offset);
1216 /* Increment number of inner iterations */
1217 inneriter += j_index_end - j_index_start;
1219 /* Outer loop uses 18 flops */
1222 /* Increment number of outer iterations */
1225 /* Update outer/inner flops */
1227 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*128);