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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_ElecCSTab_VdwLJ_GeomW4P1_VF_sse2_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int 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 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
97 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
100 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
103 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
104 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
106 __m128i ifour = _mm_set1_epi32(4);
107 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
109 __m128 dummy_mask,cutoff_mask;
110 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
111 __m128 one = _mm_set1_ps(1.0);
112 __m128 two = _mm_set1_ps(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm_set1_ps(fr->epsfac);
125 charge = mdatoms->chargeA;
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
130 vftab = kernel_data->table_elec->data;
131 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[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 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 /* Avoid stupid compiler warnings */
141 jnrA = jnrB = jnrC = jnrD = 0;
150 for(iidx=0;iidx<4*DIM;iidx++)
155 /* Start outer loop over neighborlists */
156 for(iidx=0; iidx<nri; iidx++)
158 /* Load shift vector for this list */
159 i_shift_offset = DIM*shiftidx[iidx];
161 /* Load limits for loop over neighbors */
162 j_index_start = jindex[iidx];
163 j_index_end = jindex[iidx+1];
165 /* Get outer coordinate index */
167 i_coord_offset = DIM*inr;
169 /* Load i particle coords and add shift vector */
170 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
171 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
173 fix0 = _mm_setzero_ps();
174 fiy0 = _mm_setzero_ps();
175 fiz0 = _mm_setzero_ps();
176 fix1 = _mm_setzero_ps();
177 fiy1 = _mm_setzero_ps();
178 fiz1 = _mm_setzero_ps();
179 fix2 = _mm_setzero_ps();
180 fiy2 = _mm_setzero_ps();
181 fiz2 = _mm_setzero_ps();
182 fix3 = _mm_setzero_ps();
183 fiy3 = _mm_setzero_ps();
184 fiz3 = _mm_setzero_ps();
186 /* Reset potential sums */
187 velecsum = _mm_setzero_ps();
188 vvdwsum = _mm_setzero_ps();
190 /* Start inner kernel loop */
191 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
194 /* Get j neighbor index, and coordinate index */
199 j_coord_offsetA = DIM*jnrA;
200 j_coord_offsetB = DIM*jnrB;
201 j_coord_offsetC = DIM*jnrC;
202 j_coord_offsetD = DIM*jnrD;
204 /* load j atom coordinates */
205 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
206 x+j_coord_offsetC,x+j_coord_offsetD,
209 /* Calculate displacement vector */
210 dx00 = _mm_sub_ps(ix0,jx0);
211 dy00 = _mm_sub_ps(iy0,jy0);
212 dz00 = _mm_sub_ps(iz0,jz0);
213 dx10 = _mm_sub_ps(ix1,jx0);
214 dy10 = _mm_sub_ps(iy1,jy0);
215 dz10 = _mm_sub_ps(iz1,jz0);
216 dx20 = _mm_sub_ps(ix2,jx0);
217 dy20 = _mm_sub_ps(iy2,jy0);
218 dz20 = _mm_sub_ps(iz2,jz0);
219 dx30 = _mm_sub_ps(ix3,jx0);
220 dy30 = _mm_sub_ps(iy3,jy0);
221 dz30 = _mm_sub_ps(iz3,jz0);
223 /* Calculate squared distance and things based on it */
224 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
225 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
226 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
227 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
229 rinv10 = gmx_mm_invsqrt_ps(rsq10);
230 rinv20 = gmx_mm_invsqrt_ps(rsq20);
231 rinv30 = gmx_mm_invsqrt_ps(rsq30);
233 rinvsq00 = gmx_mm_inv_ps(rsq00);
235 /* Load parameters for j particles */
236 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
237 charge+jnrC+0,charge+jnrD+0);
238 vdwjidx0A = 2*vdwtype[jnrA+0];
239 vdwjidx0B = 2*vdwtype[jnrB+0];
240 vdwjidx0C = 2*vdwtype[jnrC+0];
241 vdwjidx0D = 2*vdwtype[jnrD+0];
243 fjx0 = _mm_setzero_ps();
244 fjy0 = _mm_setzero_ps();
245 fjz0 = _mm_setzero_ps();
247 /**************************
248 * CALCULATE INTERACTIONS *
249 **************************/
251 /* Compute parameters for interactions between i and j atoms */
252 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
253 vdwparam+vdwioffset0+vdwjidx0B,
254 vdwparam+vdwioffset0+vdwjidx0C,
255 vdwparam+vdwioffset0+vdwjidx0D,
258 /* LENNARD-JONES DISPERSION/REPULSION */
260 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
261 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
262 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
263 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
264 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
266 /* Update potential sum for this i atom from the interaction with this j atom. */
267 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
271 /* Calculate temporary vectorial force */
272 tx = _mm_mul_ps(fscal,dx00);
273 ty = _mm_mul_ps(fscal,dy00);
274 tz = _mm_mul_ps(fscal,dz00);
276 /* Update vectorial force */
277 fix0 = _mm_add_ps(fix0,tx);
278 fiy0 = _mm_add_ps(fiy0,ty);
279 fiz0 = _mm_add_ps(fiz0,tz);
281 fjx0 = _mm_add_ps(fjx0,tx);
282 fjy0 = _mm_add_ps(fjy0,ty);
283 fjz0 = _mm_add_ps(fjz0,tz);
285 /**************************
286 * CALCULATE INTERACTIONS *
287 **************************/
289 r10 = _mm_mul_ps(rsq10,rinv10);
291 /* Compute parameters for interactions between i and j atoms */
292 qq10 = _mm_mul_ps(iq1,jq0);
294 /* Calculate table index by multiplying r with table scale and truncate to integer */
295 rt = _mm_mul_ps(r10,vftabscale);
296 vfitab = _mm_cvttps_epi32(rt);
297 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
298 vfitab = _mm_slli_epi32(vfitab,2);
300 /* CUBIC SPLINE TABLE ELECTROSTATICS */
301 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
302 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
303 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
304 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
305 _MM_TRANSPOSE4_PS(Y,F,G,H);
306 Heps = _mm_mul_ps(vfeps,H);
307 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
308 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
309 velec = _mm_mul_ps(qq10,VV);
310 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
311 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
313 /* Update potential sum for this i atom from the interaction with this j atom. */
314 velecsum = _mm_add_ps(velecsum,velec);
318 /* Calculate temporary vectorial force */
319 tx = _mm_mul_ps(fscal,dx10);
320 ty = _mm_mul_ps(fscal,dy10);
321 tz = _mm_mul_ps(fscal,dz10);
323 /* Update vectorial force */
324 fix1 = _mm_add_ps(fix1,tx);
325 fiy1 = _mm_add_ps(fiy1,ty);
326 fiz1 = _mm_add_ps(fiz1,tz);
328 fjx0 = _mm_add_ps(fjx0,tx);
329 fjy0 = _mm_add_ps(fjy0,ty);
330 fjz0 = _mm_add_ps(fjz0,tz);
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
336 r20 = _mm_mul_ps(rsq20,rinv20);
338 /* Compute parameters for interactions between i and j atoms */
339 qq20 = _mm_mul_ps(iq2,jq0);
341 /* Calculate table index by multiplying r with table scale and truncate to integer */
342 rt = _mm_mul_ps(r20,vftabscale);
343 vfitab = _mm_cvttps_epi32(rt);
344 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
345 vfitab = _mm_slli_epi32(vfitab,2);
347 /* CUBIC SPLINE TABLE ELECTROSTATICS */
348 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
349 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
350 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
351 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
352 _MM_TRANSPOSE4_PS(Y,F,G,H);
353 Heps = _mm_mul_ps(vfeps,H);
354 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
355 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
356 velec = _mm_mul_ps(qq20,VV);
357 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
358 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
360 /* Update potential sum for this i atom from the interaction with this j atom. */
361 velecsum = _mm_add_ps(velecsum,velec);
365 /* Calculate temporary vectorial force */
366 tx = _mm_mul_ps(fscal,dx20);
367 ty = _mm_mul_ps(fscal,dy20);
368 tz = _mm_mul_ps(fscal,dz20);
370 /* Update vectorial force */
371 fix2 = _mm_add_ps(fix2,tx);
372 fiy2 = _mm_add_ps(fiy2,ty);
373 fiz2 = _mm_add_ps(fiz2,tz);
375 fjx0 = _mm_add_ps(fjx0,tx);
376 fjy0 = _mm_add_ps(fjy0,ty);
377 fjz0 = _mm_add_ps(fjz0,tz);
379 /**************************
380 * CALCULATE INTERACTIONS *
381 **************************/
383 r30 = _mm_mul_ps(rsq30,rinv30);
385 /* Compute parameters for interactions between i and j atoms */
386 qq30 = _mm_mul_ps(iq3,jq0);
388 /* Calculate table index by multiplying r with table scale and truncate to integer */
389 rt = _mm_mul_ps(r30,vftabscale);
390 vfitab = _mm_cvttps_epi32(rt);
391 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
392 vfitab = _mm_slli_epi32(vfitab,2);
394 /* CUBIC SPLINE TABLE ELECTROSTATICS */
395 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
396 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
397 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
398 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
399 _MM_TRANSPOSE4_PS(Y,F,G,H);
400 Heps = _mm_mul_ps(vfeps,H);
401 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
402 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
403 velec = _mm_mul_ps(qq30,VV);
404 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
405 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velecsum = _mm_add_ps(velecsum,velec);
412 /* Calculate temporary vectorial force */
413 tx = _mm_mul_ps(fscal,dx30);
414 ty = _mm_mul_ps(fscal,dy30);
415 tz = _mm_mul_ps(fscal,dz30);
417 /* Update vectorial force */
418 fix3 = _mm_add_ps(fix3,tx);
419 fiy3 = _mm_add_ps(fiy3,ty);
420 fiz3 = _mm_add_ps(fiz3,tz);
422 fjx0 = _mm_add_ps(fjx0,tx);
423 fjy0 = _mm_add_ps(fjy0,ty);
424 fjz0 = _mm_add_ps(fjz0,tz);
426 fjptrA = f+j_coord_offsetA;
427 fjptrB = f+j_coord_offsetB;
428 fjptrC = f+j_coord_offsetC;
429 fjptrD = f+j_coord_offsetD;
431 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
433 /* Inner loop uses 161 flops */
439 /* Get j neighbor index, and coordinate index */
440 jnrlistA = jjnr[jidx];
441 jnrlistB = jjnr[jidx+1];
442 jnrlistC = jjnr[jidx+2];
443 jnrlistD = jjnr[jidx+3];
444 /* Sign of each element will be negative for non-real atoms.
445 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
446 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
448 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
449 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
450 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
451 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
452 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
453 j_coord_offsetA = DIM*jnrA;
454 j_coord_offsetB = DIM*jnrB;
455 j_coord_offsetC = DIM*jnrC;
456 j_coord_offsetD = DIM*jnrD;
458 /* load j atom coordinates */
459 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
460 x+j_coord_offsetC,x+j_coord_offsetD,
463 /* Calculate displacement vector */
464 dx00 = _mm_sub_ps(ix0,jx0);
465 dy00 = _mm_sub_ps(iy0,jy0);
466 dz00 = _mm_sub_ps(iz0,jz0);
467 dx10 = _mm_sub_ps(ix1,jx0);
468 dy10 = _mm_sub_ps(iy1,jy0);
469 dz10 = _mm_sub_ps(iz1,jz0);
470 dx20 = _mm_sub_ps(ix2,jx0);
471 dy20 = _mm_sub_ps(iy2,jy0);
472 dz20 = _mm_sub_ps(iz2,jz0);
473 dx30 = _mm_sub_ps(ix3,jx0);
474 dy30 = _mm_sub_ps(iy3,jy0);
475 dz30 = _mm_sub_ps(iz3,jz0);
477 /* Calculate squared distance and things based on it */
478 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
479 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
480 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
481 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
483 rinv10 = gmx_mm_invsqrt_ps(rsq10);
484 rinv20 = gmx_mm_invsqrt_ps(rsq20);
485 rinv30 = gmx_mm_invsqrt_ps(rsq30);
487 rinvsq00 = gmx_mm_inv_ps(rsq00);
489 /* Load parameters for j particles */
490 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
491 charge+jnrC+0,charge+jnrD+0);
492 vdwjidx0A = 2*vdwtype[jnrA+0];
493 vdwjidx0B = 2*vdwtype[jnrB+0];
494 vdwjidx0C = 2*vdwtype[jnrC+0];
495 vdwjidx0D = 2*vdwtype[jnrD+0];
497 fjx0 = _mm_setzero_ps();
498 fjy0 = _mm_setzero_ps();
499 fjz0 = _mm_setzero_ps();
501 /**************************
502 * CALCULATE INTERACTIONS *
503 **************************/
505 /* Compute parameters for interactions between i and j atoms */
506 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
507 vdwparam+vdwioffset0+vdwjidx0B,
508 vdwparam+vdwioffset0+vdwjidx0C,
509 vdwparam+vdwioffset0+vdwjidx0D,
512 /* LENNARD-JONES DISPERSION/REPULSION */
514 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
515 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
516 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
517 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
518 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
520 /* Update potential sum for this i atom from the interaction with this j atom. */
521 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
522 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
526 fscal = _mm_andnot_ps(dummy_mask,fscal);
528 /* Calculate temporary vectorial force */
529 tx = _mm_mul_ps(fscal,dx00);
530 ty = _mm_mul_ps(fscal,dy00);
531 tz = _mm_mul_ps(fscal,dz00);
533 /* Update vectorial force */
534 fix0 = _mm_add_ps(fix0,tx);
535 fiy0 = _mm_add_ps(fiy0,ty);
536 fiz0 = _mm_add_ps(fiz0,tz);
538 fjx0 = _mm_add_ps(fjx0,tx);
539 fjy0 = _mm_add_ps(fjy0,ty);
540 fjz0 = _mm_add_ps(fjz0,tz);
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 r10 = _mm_mul_ps(rsq10,rinv10);
547 r10 = _mm_andnot_ps(dummy_mask,r10);
549 /* Compute parameters for interactions between i and j atoms */
550 qq10 = _mm_mul_ps(iq1,jq0);
552 /* Calculate table index by multiplying r with table scale and truncate to integer */
553 rt = _mm_mul_ps(r10,vftabscale);
554 vfitab = _mm_cvttps_epi32(rt);
555 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
556 vfitab = _mm_slli_epi32(vfitab,2);
558 /* CUBIC SPLINE TABLE ELECTROSTATICS */
559 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
560 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
561 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
562 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
563 _MM_TRANSPOSE4_PS(Y,F,G,H);
564 Heps = _mm_mul_ps(vfeps,H);
565 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
566 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
567 velec = _mm_mul_ps(qq10,VV);
568 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
569 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
571 /* Update potential sum for this i atom from the interaction with this j atom. */
572 velec = _mm_andnot_ps(dummy_mask,velec);
573 velecsum = _mm_add_ps(velecsum,velec);
577 fscal = _mm_andnot_ps(dummy_mask,fscal);
579 /* Calculate temporary vectorial force */
580 tx = _mm_mul_ps(fscal,dx10);
581 ty = _mm_mul_ps(fscal,dy10);
582 tz = _mm_mul_ps(fscal,dz10);
584 /* Update vectorial force */
585 fix1 = _mm_add_ps(fix1,tx);
586 fiy1 = _mm_add_ps(fiy1,ty);
587 fiz1 = _mm_add_ps(fiz1,tz);
589 fjx0 = _mm_add_ps(fjx0,tx);
590 fjy0 = _mm_add_ps(fjy0,ty);
591 fjz0 = _mm_add_ps(fjz0,tz);
593 /**************************
594 * CALCULATE INTERACTIONS *
595 **************************/
597 r20 = _mm_mul_ps(rsq20,rinv20);
598 r20 = _mm_andnot_ps(dummy_mask,r20);
600 /* Compute parameters for interactions between i and j atoms */
601 qq20 = _mm_mul_ps(iq2,jq0);
603 /* Calculate table index by multiplying r with table scale and truncate to integer */
604 rt = _mm_mul_ps(r20,vftabscale);
605 vfitab = _mm_cvttps_epi32(rt);
606 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
607 vfitab = _mm_slli_epi32(vfitab,2);
609 /* CUBIC SPLINE TABLE ELECTROSTATICS */
610 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
611 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
612 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
613 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
614 _MM_TRANSPOSE4_PS(Y,F,G,H);
615 Heps = _mm_mul_ps(vfeps,H);
616 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
617 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
618 velec = _mm_mul_ps(qq20,VV);
619 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
620 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
622 /* Update potential sum for this i atom from the interaction with this j atom. */
623 velec = _mm_andnot_ps(dummy_mask,velec);
624 velecsum = _mm_add_ps(velecsum,velec);
628 fscal = _mm_andnot_ps(dummy_mask,fscal);
630 /* Calculate temporary vectorial force */
631 tx = _mm_mul_ps(fscal,dx20);
632 ty = _mm_mul_ps(fscal,dy20);
633 tz = _mm_mul_ps(fscal,dz20);
635 /* Update vectorial force */
636 fix2 = _mm_add_ps(fix2,tx);
637 fiy2 = _mm_add_ps(fiy2,ty);
638 fiz2 = _mm_add_ps(fiz2,tz);
640 fjx0 = _mm_add_ps(fjx0,tx);
641 fjy0 = _mm_add_ps(fjy0,ty);
642 fjz0 = _mm_add_ps(fjz0,tz);
644 /**************************
645 * CALCULATE INTERACTIONS *
646 **************************/
648 r30 = _mm_mul_ps(rsq30,rinv30);
649 r30 = _mm_andnot_ps(dummy_mask,r30);
651 /* Compute parameters for interactions between i and j atoms */
652 qq30 = _mm_mul_ps(iq3,jq0);
654 /* Calculate table index by multiplying r with table scale and truncate to integer */
655 rt = _mm_mul_ps(r30,vftabscale);
656 vfitab = _mm_cvttps_epi32(rt);
657 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
658 vfitab = _mm_slli_epi32(vfitab,2);
660 /* CUBIC SPLINE TABLE ELECTROSTATICS */
661 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
662 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
663 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
664 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
665 _MM_TRANSPOSE4_PS(Y,F,G,H);
666 Heps = _mm_mul_ps(vfeps,H);
667 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
668 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
669 velec = _mm_mul_ps(qq30,VV);
670 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
671 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
673 /* Update potential sum for this i atom from the interaction with this j atom. */
674 velec = _mm_andnot_ps(dummy_mask,velec);
675 velecsum = _mm_add_ps(velecsum,velec);
679 fscal = _mm_andnot_ps(dummy_mask,fscal);
681 /* Calculate temporary vectorial force */
682 tx = _mm_mul_ps(fscal,dx30);
683 ty = _mm_mul_ps(fscal,dy30);
684 tz = _mm_mul_ps(fscal,dz30);
686 /* Update vectorial force */
687 fix3 = _mm_add_ps(fix3,tx);
688 fiy3 = _mm_add_ps(fiy3,ty);
689 fiz3 = _mm_add_ps(fiz3,tz);
691 fjx0 = _mm_add_ps(fjx0,tx);
692 fjy0 = _mm_add_ps(fjy0,ty);
693 fjz0 = _mm_add_ps(fjz0,tz);
695 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
696 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
697 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
698 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
700 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
702 /* Inner loop uses 164 flops */
705 /* End of innermost loop */
707 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
708 f+i_coord_offset,fshift+i_shift_offset);
711 /* Update potential energies */
712 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
713 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
715 /* Increment number of inner iterations */
716 inneriter += j_index_end - j_index_start;
718 /* Outer loop uses 26 flops */
721 /* Increment number of outer iterations */
724 /* Update outer/inner flops */
726 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*164);
729 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_sse2_single
730 * Electrostatics interaction: CubicSplineTable
731 * VdW interaction: LennardJones
732 * Geometry: Water4-Particle
733 * Calculate force/pot: Force
736 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_sse2_single
737 (t_nblist * gmx_restrict nlist,
738 rvec * gmx_restrict xx,
739 rvec * gmx_restrict ff,
740 t_forcerec * gmx_restrict fr,
741 t_mdatoms * gmx_restrict mdatoms,
742 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
743 t_nrnb * gmx_restrict nrnb)
745 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
746 * just 0 for non-waters.
747 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
748 * jnr indices corresponding to data put in the four positions in the SIMD register.
750 int i_shift_offset,i_coord_offset,outeriter,inneriter;
751 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
752 int jnrA,jnrB,jnrC,jnrD;
753 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
754 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
755 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
757 real *shiftvec,*fshift,*x,*f;
758 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
760 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
762 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
764 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
766 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
768 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
769 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
770 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
771 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
772 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
773 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
774 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
775 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
778 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
781 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
782 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
784 __m128i ifour = _mm_set1_epi32(4);
785 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
787 __m128 dummy_mask,cutoff_mask;
788 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
789 __m128 one = _mm_set1_ps(1.0);
790 __m128 two = _mm_set1_ps(2.0);
796 jindex = nlist->jindex;
798 shiftidx = nlist->shift;
800 shiftvec = fr->shift_vec[0];
801 fshift = fr->fshift[0];
802 facel = _mm_set1_ps(fr->epsfac);
803 charge = mdatoms->chargeA;
804 nvdwtype = fr->ntype;
806 vdwtype = mdatoms->typeA;
808 vftab = kernel_data->table_elec->data;
809 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
811 /* Setup water-specific parameters */
812 inr = nlist->iinr[0];
813 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
814 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
815 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
816 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
818 /* Avoid stupid compiler warnings */
819 jnrA = jnrB = jnrC = jnrD = 0;
828 for(iidx=0;iidx<4*DIM;iidx++)
833 /* Start outer loop over neighborlists */
834 for(iidx=0; iidx<nri; iidx++)
836 /* Load shift vector for this list */
837 i_shift_offset = DIM*shiftidx[iidx];
839 /* Load limits for loop over neighbors */
840 j_index_start = jindex[iidx];
841 j_index_end = jindex[iidx+1];
843 /* Get outer coordinate index */
845 i_coord_offset = DIM*inr;
847 /* Load i particle coords and add shift vector */
848 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
849 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
851 fix0 = _mm_setzero_ps();
852 fiy0 = _mm_setzero_ps();
853 fiz0 = _mm_setzero_ps();
854 fix1 = _mm_setzero_ps();
855 fiy1 = _mm_setzero_ps();
856 fiz1 = _mm_setzero_ps();
857 fix2 = _mm_setzero_ps();
858 fiy2 = _mm_setzero_ps();
859 fiz2 = _mm_setzero_ps();
860 fix3 = _mm_setzero_ps();
861 fiy3 = _mm_setzero_ps();
862 fiz3 = _mm_setzero_ps();
864 /* Start inner kernel loop */
865 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
868 /* Get j neighbor index, and coordinate index */
873 j_coord_offsetA = DIM*jnrA;
874 j_coord_offsetB = DIM*jnrB;
875 j_coord_offsetC = DIM*jnrC;
876 j_coord_offsetD = DIM*jnrD;
878 /* load j atom coordinates */
879 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
880 x+j_coord_offsetC,x+j_coord_offsetD,
883 /* Calculate displacement vector */
884 dx00 = _mm_sub_ps(ix0,jx0);
885 dy00 = _mm_sub_ps(iy0,jy0);
886 dz00 = _mm_sub_ps(iz0,jz0);
887 dx10 = _mm_sub_ps(ix1,jx0);
888 dy10 = _mm_sub_ps(iy1,jy0);
889 dz10 = _mm_sub_ps(iz1,jz0);
890 dx20 = _mm_sub_ps(ix2,jx0);
891 dy20 = _mm_sub_ps(iy2,jy0);
892 dz20 = _mm_sub_ps(iz2,jz0);
893 dx30 = _mm_sub_ps(ix3,jx0);
894 dy30 = _mm_sub_ps(iy3,jy0);
895 dz30 = _mm_sub_ps(iz3,jz0);
897 /* Calculate squared distance and things based on it */
898 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
899 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
900 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
901 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
903 rinv10 = gmx_mm_invsqrt_ps(rsq10);
904 rinv20 = gmx_mm_invsqrt_ps(rsq20);
905 rinv30 = gmx_mm_invsqrt_ps(rsq30);
907 rinvsq00 = gmx_mm_inv_ps(rsq00);
909 /* Load parameters for j particles */
910 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
911 charge+jnrC+0,charge+jnrD+0);
912 vdwjidx0A = 2*vdwtype[jnrA+0];
913 vdwjidx0B = 2*vdwtype[jnrB+0];
914 vdwjidx0C = 2*vdwtype[jnrC+0];
915 vdwjidx0D = 2*vdwtype[jnrD+0];
917 fjx0 = _mm_setzero_ps();
918 fjy0 = _mm_setzero_ps();
919 fjz0 = _mm_setzero_ps();
921 /**************************
922 * CALCULATE INTERACTIONS *
923 **************************/
925 /* Compute parameters for interactions between i and j atoms */
926 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
927 vdwparam+vdwioffset0+vdwjidx0B,
928 vdwparam+vdwioffset0+vdwjidx0C,
929 vdwparam+vdwioffset0+vdwjidx0D,
932 /* LENNARD-JONES DISPERSION/REPULSION */
934 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
935 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
939 /* Calculate temporary vectorial force */
940 tx = _mm_mul_ps(fscal,dx00);
941 ty = _mm_mul_ps(fscal,dy00);
942 tz = _mm_mul_ps(fscal,dz00);
944 /* Update vectorial force */
945 fix0 = _mm_add_ps(fix0,tx);
946 fiy0 = _mm_add_ps(fiy0,ty);
947 fiz0 = _mm_add_ps(fiz0,tz);
949 fjx0 = _mm_add_ps(fjx0,tx);
950 fjy0 = _mm_add_ps(fjy0,ty);
951 fjz0 = _mm_add_ps(fjz0,tz);
953 /**************************
954 * CALCULATE INTERACTIONS *
955 **************************/
957 r10 = _mm_mul_ps(rsq10,rinv10);
959 /* Compute parameters for interactions between i and j atoms */
960 qq10 = _mm_mul_ps(iq1,jq0);
962 /* Calculate table index by multiplying r with table scale and truncate to integer */
963 rt = _mm_mul_ps(r10,vftabscale);
964 vfitab = _mm_cvttps_epi32(rt);
965 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
966 vfitab = _mm_slli_epi32(vfitab,2);
968 /* CUBIC SPLINE TABLE ELECTROSTATICS */
969 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
970 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
971 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
972 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
973 _MM_TRANSPOSE4_PS(Y,F,G,H);
974 Heps = _mm_mul_ps(vfeps,H);
975 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
976 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
977 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
981 /* Calculate temporary vectorial force */
982 tx = _mm_mul_ps(fscal,dx10);
983 ty = _mm_mul_ps(fscal,dy10);
984 tz = _mm_mul_ps(fscal,dz10);
986 /* Update vectorial force */
987 fix1 = _mm_add_ps(fix1,tx);
988 fiy1 = _mm_add_ps(fiy1,ty);
989 fiz1 = _mm_add_ps(fiz1,tz);
991 fjx0 = _mm_add_ps(fjx0,tx);
992 fjy0 = _mm_add_ps(fjy0,ty);
993 fjz0 = _mm_add_ps(fjz0,tz);
995 /**************************
996 * CALCULATE INTERACTIONS *
997 **************************/
999 r20 = _mm_mul_ps(rsq20,rinv20);
1001 /* Compute parameters for interactions between i and j atoms */
1002 qq20 = _mm_mul_ps(iq2,jq0);
1004 /* Calculate table index by multiplying r with table scale and truncate to integer */
1005 rt = _mm_mul_ps(r20,vftabscale);
1006 vfitab = _mm_cvttps_epi32(rt);
1007 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1008 vfitab = _mm_slli_epi32(vfitab,2);
1010 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1011 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1012 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1013 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1014 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1015 _MM_TRANSPOSE4_PS(Y,F,G,H);
1016 Heps = _mm_mul_ps(vfeps,H);
1017 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1018 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1019 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1023 /* Calculate temporary vectorial force */
1024 tx = _mm_mul_ps(fscal,dx20);
1025 ty = _mm_mul_ps(fscal,dy20);
1026 tz = _mm_mul_ps(fscal,dz20);
1028 /* Update vectorial force */
1029 fix2 = _mm_add_ps(fix2,tx);
1030 fiy2 = _mm_add_ps(fiy2,ty);
1031 fiz2 = _mm_add_ps(fiz2,tz);
1033 fjx0 = _mm_add_ps(fjx0,tx);
1034 fjy0 = _mm_add_ps(fjy0,ty);
1035 fjz0 = _mm_add_ps(fjz0,tz);
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 r30 = _mm_mul_ps(rsq30,rinv30);
1043 /* Compute parameters for interactions between i and j atoms */
1044 qq30 = _mm_mul_ps(iq3,jq0);
1046 /* Calculate table index by multiplying r with table scale and truncate to integer */
1047 rt = _mm_mul_ps(r30,vftabscale);
1048 vfitab = _mm_cvttps_epi32(rt);
1049 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1050 vfitab = _mm_slli_epi32(vfitab,2);
1052 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1053 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1054 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1055 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1056 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1057 _MM_TRANSPOSE4_PS(Y,F,G,H);
1058 Heps = _mm_mul_ps(vfeps,H);
1059 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1060 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1061 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1065 /* Calculate temporary vectorial force */
1066 tx = _mm_mul_ps(fscal,dx30);
1067 ty = _mm_mul_ps(fscal,dy30);
1068 tz = _mm_mul_ps(fscal,dz30);
1070 /* Update vectorial force */
1071 fix3 = _mm_add_ps(fix3,tx);
1072 fiy3 = _mm_add_ps(fiy3,ty);
1073 fiz3 = _mm_add_ps(fiz3,tz);
1075 fjx0 = _mm_add_ps(fjx0,tx);
1076 fjy0 = _mm_add_ps(fjy0,ty);
1077 fjz0 = _mm_add_ps(fjz0,tz);
1079 fjptrA = f+j_coord_offsetA;
1080 fjptrB = f+j_coord_offsetB;
1081 fjptrC = f+j_coord_offsetC;
1082 fjptrD = f+j_coord_offsetD;
1084 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1086 /* Inner loop uses 144 flops */
1089 if(jidx<j_index_end)
1092 /* Get j neighbor index, and coordinate index */
1093 jnrlistA = jjnr[jidx];
1094 jnrlistB = jjnr[jidx+1];
1095 jnrlistC = jjnr[jidx+2];
1096 jnrlistD = jjnr[jidx+3];
1097 /* Sign of each element will be negative for non-real atoms.
1098 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1099 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1101 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1102 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1103 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1104 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1105 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1106 j_coord_offsetA = DIM*jnrA;
1107 j_coord_offsetB = DIM*jnrB;
1108 j_coord_offsetC = DIM*jnrC;
1109 j_coord_offsetD = DIM*jnrD;
1111 /* load j atom coordinates */
1112 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1113 x+j_coord_offsetC,x+j_coord_offsetD,
1116 /* Calculate displacement vector */
1117 dx00 = _mm_sub_ps(ix0,jx0);
1118 dy00 = _mm_sub_ps(iy0,jy0);
1119 dz00 = _mm_sub_ps(iz0,jz0);
1120 dx10 = _mm_sub_ps(ix1,jx0);
1121 dy10 = _mm_sub_ps(iy1,jy0);
1122 dz10 = _mm_sub_ps(iz1,jz0);
1123 dx20 = _mm_sub_ps(ix2,jx0);
1124 dy20 = _mm_sub_ps(iy2,jy0);
1125 dz20 = _mm_sub_ps(iz2,jz0);
1126 dx30 = _mm_sub_ps(ix3,jx0);
1127 dy30 = _mm_sub_ps(iy3,jy0);
1128 dz30 = _mm_sub_ps(iz3,jz0);
1130 /* Calculate squared distance and things based on it */
1131 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1132 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1133 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1134 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1136 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1137 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1138 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1140 rinvsq00 = gmx_mm_inv_ps(rsq00);
1142 /* Load parameters for j particles */
1143 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1144 charge+jnrC+0,charge+jnrD+0);
1145 vdwjidx0A = 2*vdwtype[jnrA+0];
1146 vdwjidx0B = 2*vdwtype[jnrB+0];
1147 vdwjidx0C = 2*vdwtype[jnrC+0];
1148 vdwjidx0D = 2*vdwtype[jnrD+0];
1150 fjx0 = _mm_setzero_ps();
1151 fjy0 = _mm_setzero_ps();
1152 fjz0 = _mm_setzero_ps();
1154 /**************************
1155 * CALCULATE INTERACTIONS *
1156 **************************/
1158 /* Compute parameters for interactions between i and j atoms */
1159 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1160 vdwparam+vdwioffset0+vdwjidx0B,
1161 vdwparam+vdwioffset0+vdwjidx0C,
1162 vdwparam+vdwioffset0+vdwjidx0D,
1165 /* LENNARD-JONES DISPERSION/REPULSION */
1167 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1168 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1172 fscal = _mm_andnot_ps(dummy_mask,fscal);
1174 /* Calculate temporary vectorial force */
1175 tx = _mm_mul_ps(fscal,dx00);
1176 ty = _mm_mul_ps(fscal,dy00);
1177 tz = _mm_mul_ps(fscal,dz00);
1179 /* Update vectorial force */
1180 fix0 = _mm_add_ps(fix0,tx);
1181 fiy0 = _mm_add_ps(fiy0,ty);
1182 fiz0 = _mm_add_ps(fiz0,tz);
1184 fjx0 = _mm_add_ps(fjx0,tx);
1185 fjy0 = _mm_add_ps(fjy0,ty);
1186 fjz0 = _mm_add_ps(fjz0,tz);
1188 /**************************
1189 * CALCULATE INTERACTIONS *
1190 **************************/
1192 r10 = _mm_mul_ps(rsq10,rinv10);
1193 r10 = _mm_andnot_ps(dummy_mask,r10);
1195 /* Compute parameters for interactions between i and j atoms */
1196 qq10 = _mm_mul_ps(iq1,jq0);
1198 /* Calculate table index by multiplying r with table scale and truncate to integer */
1199 rt = _mm_mul_ps(r10,vftabscale);
1200 vfitab = _mm_cvttps_epi32(rt);
1201 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1202 vfitab = _mm_slli_epi32(vfitab,2);
1204 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1205 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1206 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1207 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1208 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1209 _MM_TRANSPOSE4_PS(Y,F,G,H);
1210 Heps = _mm_mul_ps(vfeps,H);
1211 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1212 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1213 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1217 fscal = _mm_andnot_ps(dummy_mask,fscal);
1219 /* Calculate temporary vectorial force */
1220 tx = _mm_mul_ps(fscal,dx10);
1221 ty = _mm_mul_ps(fscal,dy10);
1222 tz = _mm_mul_ps(fscal,dz10);
1224 /* Update vectorial force */
1225 fix1 = _mm_add_ps(fix1,tx);
1226 fiy1 = _mm_add_ps(fiy1,ty);
1227 fiz1 = _mm_add_ps(fiz1,tz);
1229 fjx0 = _mm_add_ps(fjx0,tx);
1230 fjy0 = _mm_add_ps(fjy0,ty);
1231 fjz0 = _mm_add_ps(fjz0,tz);
1233 /**************************
1234 * CALCULATE INTERACTIONS *
1235 **************************/
1237 r20 = _mm_mul_ps(rsq20,rinv20);
1238 r20 = _mm_andnot_ps(dummy_mask,r20);
1240 /* Compute parameters for interactions between i and j atoms */
1241 qq20 = _mm_mul_ps(iq2,jq0);
1243 /* Calculate table index by multiplying r with table scale and truncate to integer */
1244 rt = _mm_mul_ps(r20,vftabscale);
1245 vfitab = _mm_cvttps_epi32(rt);
1246 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1247 vfitab = _mm_slli_epi32(vfitab,2);
1249 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1250 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1251 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1252 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1253 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1254 _MM_TRANSPOSE4_PS(Y,F,G,H);
1255 Heps = _mm_mul_ps(vfeps,H);
1256 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1257 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1258 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1262 fscal = _mm_andnot_ps(dummy_mask,fscal);
1264 /* Calculate temporary vectorial force */
1265 tx = _mm_mul_ps(fscal,dx20);
1266 ty = _mm_mul_ps(fscal,dy20);
1267 tz = _mm_mul_ps(fscal,dz20);
1269 /* Update vectorial force */
1270 fix2 = _mm_add_ps(fix2,tx);
1271 fiy2 = _mm_add_ps(fiy2,ty);
1272 fiz2 = _mm_add_ps(fiz2,tz);
1274 fjx0 = _mm_add_ps(fjx0,tx);
1275 fjy0 = _mm_add_ps(fjy0,ty);
1276 fjz0 = _mm_add_ps(fjz0,tz);
1278 /**************************
1279 * CALCULATE INTERACTIONS *
1280 **************************/
1282 r30 = _mm_mul_ps(rsq30,rinv30);
1283 r30 = _mm_andnot_ps(dummy_mask,r30);
1285 /* Compute parameters for interactions between i and j atoms */
1286 qq30 = _mm_mul_ps(iq3,jq0);
1288 /* Calculate table index by multiplying r with table scale and truncate to integer */
1289 rt = _mm_mul_ps(r30,vftabscale);
1290 vfitab = _mm_cvttps_epi32(rt);
1291 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1292 vfitab = _mm_slli_epi32(vfitab,2);
1294 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1295 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1296 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1297 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1298 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1299 _MM_TRANSPOSE4_PS(Y,F,G,H);
1300 Heps = _mm_mul_ps(vfeps,H);
1301 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1302 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1303 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1307 fscal = _mm_andnot_ps(dummy_mask,fscal);
1309 /* Calculate temporary vectorial force */
1310 tx = _mm_mul_ps(fscal,dx30);
1311 ty = _mm_mul_ps(fscal,dy30);
1312 tz = _mm_mul_ps(fscal,dz30);
1314 /* Update vectorial force */
1315 fix3 = _mm_add_ps(fix3,tx);
1316 fiy3 = _mm_add_ps(fiy3,ty);
1317 fiz3 = _mm_add_ps(fiz3,tz);
1319 fjx0 = _mm_add_ps(fjx0,tx);
1320 fjy0 = _mm_add_ps(fjy0,ty);
1321 fjz0 = _mm_add_ps(fjz0,tz);
1323 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1324 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1325 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1326 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1328 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1330 /* Inner loop uses 147 flops */
1333 /* End of innermost loop */
1335 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1336 f+i_coord_offset,fshift+i_shift_offset);
1338 /* Increment number of inner iterations */
1339 inneriter += j_index_end - j_index_start;
1341 /* Outer loop uses 24 flops */
1344 /* Increment number of outer iterations */
1347 /* Update outer/inner flops */
1349 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*147);