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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.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_GeomW4P1_VF_sse2_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_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;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
99 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
102 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
105 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
106 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
108 __m128i ifour = _mm_set1_epi32(4);
109 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
111 __m128 dummy_mask,cutoff_mask;
112 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
113 __m128 one = _mm_set1_ps(1.0);
114 __m128 two = _mm_set1_ps(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm_set1_ps(fr->epsfac);
127 charge = mdatoms->chargeA;
128 nvdwtype = fr->ntype;
130 vdwtype = mdatoms->typeA;
132 vftab = kernel_data->table_elec->data;
133 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
135 /* Setup water-specific parameters */
136 inr = nlist->iinr[0];
137 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
138 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
139 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
140 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
142 /* Avoid stupid compiler warnings */
143 jnrA = jnrB = jnrC = jnrD = 0;
152 for(iidx=0;iidx<4*DIM;iidx++)
157 /* Start outer loop over neighborlists */
158 for(iidx=0; iidx<nri; iidx++)
160 /* Load shift vector for this list */
161 i_shift_offset = DIM*shiftidx[iidx];
163 /* Load limits for loop over neighbors */
164 j_index_start = jindex[iidx];
165 j_index_end = jindex[iidx+1];
167 /* Get outer coordinate index */
169 i_coord_offset = DIM*inr;
171 /* Load i particle coords and add shift vector */
172 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
173 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
175 fix0 = _mm_setzero_ps();
176 fiy0 = _mm_setzero_ps();
177 fiz0 = _mm_setzero_ps();
178 fix1 = _mm_setzero_ps();
179 fiy1 = _mm_setzero_ps();
180 fiz1 = _mm_setzero_ps();
181 fix2 = _mm_setzero_ps();
182 fiy2 = _mm_setzero_ps();
183 fiz2 = _mm_setzero_ps();
184 fix3 = _mm_setzero_ps();
185 fiy3 = _mm_setzero_ps();
186 fiz3 = _mm_setzero_ps();
188 /* Reset potential sums */
189 velecsum = _mm_setzero_ps();
190 vvdwsum = _mm_setzero_ps();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
196 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
203 j_coord_offsetC = DIM*jnrC;
204 j_coord_offsetD = DIM*jnrD;
206 /* load j atom coordinates */
207 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
208 x+j_coord_offsetC,x+j_coord_offsetD,
211 /* Calculate displacement vector */
212 dx00 = _mm_sub_ps(ix0,jx0);
213 dy00 = _mm_sub_ps(iy0,jy0);
214 dz00 = _mm_sub_ps(iz0,jz0);
215 dx10 = _mm_sub_ps(ix1,jx0);
216 dy10 = _mm_sub_ps(iy1,jy0);
217 dz10 = _mm_sub_ps(iz1,jz0);
218 dx20 = _mm_sub_ps(ix2,jx0);
219 dy20 = _mm_sub_ps(iy2,jy0);
220 dz20 = _mm_sub_ps(iz2,jz0);
221 dx30 = _mm_sub_ps(ix3,jx0);
222 dy30 = _mm_sub_ps(iy3,jy0);
223 dz30 = _mm_sub_ps(iz3,jz0);
225 /* Calculate squared distance and things based on it */
226 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
227 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
228 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
229 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
231 rinv10 = gmx_mm_invsqrt_ps(rsq10);
232 rinv20 = gmx_mm_invsqrt_ps(rsq20);
233 rinv30 = gmx_mm_invsqrt_ps(rsq30);
235 rinvsq00 = gmx_mm_inv_ps(rsq00);
237 /* Load parameters for j particles */
238 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
239 charge+jnrC+0,charge+jnrD+0);
240 vdwjidx0A = 2*vdwtype[jnrA+0];
241 vdwjidx0B = 2*vdwtype[jnrB+0];
242 vdwjidx0C = 2*vdwtype[jnrC+0];
243 vdwjidx0D = 2*vdwtype[jnrD+0];
245 fjx0 = _mm_setzero_ps();
246 fjy0 = _mm_setzero_ps();
247 fjz0 = _mm_setzero_ps();
249 /**************************
250 * CALCULATE INTERACTIONS *
251 **************************/
253 /* Compute parameters for interactions between i and j atoms */
254 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
255 vdwparam+vdwioffset0+vdwjidx0B,
256 vdwparam+vdwioffset0+vdwjidx0C,
257 vdwparam+vdwioffset0+vdwjidx0D,
260 /* LENNARD-JONES DISPERSION/REPULSION */
262 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
263 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
264 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
265 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
266 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
268 /* Update potential sum for this i atom from the interaction with this j atom. */
269 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
273 /* Calculate temporary vectorial force */
274 tx = _mm_mul_ps(fscal,dx00);
275 ty = _mm_mul_ps(fscal,dy00);
276 tz = _mm_mul_ps(fscal,dz00);
278 /* Update vectorial force */
279 fix0 = _mm_add_ps(fix0,tx);
280 fiy0 = _mm_add_ps(fiy0,ty);
281 fiz0 = _mm_add_ps(fiz0,tz);
283 fjx0 = _mm_add_ps(fjx0,tx);
284 fjy0 = _mm_add_ps(fjy0,ty);
285 fjz0 = _mm_add_ps(fjz0,tz);
287 /**************************
288 * CALCULATE INTERACTIONS *
289 **************************/
291 r10 = _mm_mul_ps(rsq10,rinv10);
293 /* Compute parameters for interactions between i and j atoms */
294 qq10 = _mm_mul_ps(iq1,jq0);
296 /* Calculate table index by multiplying r with table scale and truncate to integer */
297 rt = _mm_mul_ps(r10,vftabscale);
298 vfitab = _mm_cvttps_epi32(rt);
299 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
300 vfitab = _mm_slli_epi32(vfitab,2);
302 /* CUBIC SPLINE TABLE ELECTROSTATICS */
303 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
304 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
305 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
306 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
307 _MM_TRANSPOSE4_PS(Y,F,G,H);
308 Heps = _mm_mul_ps(vfeps,H);
309 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
310 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
311 velec = _mm_mul_ps(qq10,VV);
312 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
313 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velecsum = _mm_add_ps(velecsum,velec);
320 /* Calculate temporary vectorial force */
321 tx = _mm_mul_ps(fscal,dx10);
322 ty = _mm_mul_ps(fscal,dy10);
323 tz = _mm_mul_ps(fscal,dz10);
325 /* Update vectorial force */
326 fix1 = _mm_add_ps(fix1,tx);
327 fiy1 = _mm_add_ps(fiy1,ty);
328 fiz1 = _mm_add_ps(fiz1,tz);
330 fjx0 = _mm_add_ps(fjx0,tx);
331 fjy0 = _mm_add_ps(fjy0,ty);
332 fjz0 = _mm_add_ps(fjz0,tz);
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
338 r20 = _mm_mul_ps(rsq20,rinv20);
340 /* Compute parameters for interactions between i and j atoms */
341 qq20 = _mm_mul_ps(iq2,jq0);
343 /* Calculate table index by multiplying r with table scale and truncate to integer */
344 rt = _mm_mul_ps(r20,vftabscale);
345 vfitab = _mm_cvttps_epi32(rt);
346 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
347 vfitab = _mm_slli_epi32(vfitab,2);
349 /* CUBIC SPLINE TABLE ELECTROSTATICS */
350 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
351 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
352 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
353 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
354 _MM_TRANSPOSE4_PS(Y,F,G,H);
355 Heps = _mm_mul_ps(vfeps,H);
356 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
357 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
358 velec = _mm_mul_ps(qq20,VV);
359 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
360 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velecsum = _mm_add_ps(velecsum,velec);
367 /* Calculate temporary vectorial force */
368 tx = _mm_mul_ps(fscal,dx20);
369 ty = _mm_mul_ps(fscal,dy20);
370 tz = _mm_mul_ps(fscal,dz20);
372 /* Update vectorial force */
373 fix2 = _mm_add_ps(fix2,tx);
374 fiy2 = _mm_add_ps(fiy2,ty);
375 fiz2 = _mm_add_ps(fiz2,tz);
377 fjx0 = _mm_add_ps(fjx0,tx);
378 fjy0 = _mm_add_ps(fjy0,ty);
379 fjz0 = _mm_add_ps(fjz0,tz);
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
385 r30 = _mm_mul_ps(rsq30,rinv30);
387 /* Compute parameters for interactions between i and j atoms */
388 qq30 = _mm_mul_ps(iq3,jq0);
390 /* Calculate table index by multiplying r with table scale and truncate to integer */
391 rt = _mm_mul_ps(r30,vftabscale);
392 vfitab = _mm_cvttps_epi32(rt);
393 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
394 vfitab = _mm_slli_epi32(vfitab,2);
396 /* CUBIC SPLINE TABLE ELECTROSTATICS */
397 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
398 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
399 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
400 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
401 _MM_TRANSPOSE4_PS(Y,F,G,H);
402 Heps = _mm_mul_ps(vfeps,H);
403 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
404 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
405 velec = _mm_mul_ps(qq30,VV);
406 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
407 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velecsum = _mm_add_ps(velecsum,velec);
414 /* Calculate temporary vectorial force */
415 tx = _mm_mul_ps(fscal,dx30);
416 ty = _mm_mul_ps(fscal,dy30);
417 tz = _mm_mul_ps(fscal,dz30);
419 /* Update vectorial force */
420 fix3 = _mm_add_ps(fix3,tx);
421 fiy3 = _mm_add_ps(fiy3,ty);
422 fiz3 = _mm_add_ps(fiz3,tz);
424 fjx0 = _mm_add_ps(fjx0,tx);
425 fjy0 = _mm_add_ps(fjy0,ty);
426 fjz0 = _mm_add_ps(fjz0,tz);
428 fjptrA = f+j_coord_offsetA;
429 fjptrB = f+j_coord_offsetB;
430 fjptrC = f+j_coord_offsetC;
431 fjptrD = f+j_coord_offsetD;
433 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
435 /* Inner loop uses 161 flops */
441 /* Get j neighbor index, and coordinate index */
442 jnrlistA = jjnr[jidx];
443 jnrlistB = jjnr[jidx+1];
444 jnrlistC = jjnr[jidx+2];
445 jnrlistD = jjnr[jidx+3];
446 /* Sign of each element will be negative for non-real atoms.
447 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
448 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
450 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
451 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
452 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
453 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
454 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
455 j_coord_offsetA = DIM*jnrA;
456 j_coord_offsetB = DIM*jnrB;
457 j_coord_offsetC = DIM*jnrC;
458 j_coord_offsetD = DIM*jnrD;
460 /* load j atom coordinates */
461 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
462 x+j_coord_offsetC,x+j_coord_offsetD,
465 /* Calculate displacement vector */
466 dx00 = _mm_sub_ps(ix0,jx0);
467 dy00 = _mm_sub_ps(iy0,jy0);
468 dz00 = _mm_sub_ps(iz0,jz0);
469 dx10 = _mm_sub_ps(ix1,jx0);
470 dy10 = _mm_sub_ps(iy1,jy0);
471 dz10 = _mm_sub_ps(iz1,jz0);
472 dx20 = _mm_sub_ps(ix2,jx0);
473 dy20 = _mm_sub_ps(iy2,jy0);
474 dz20 = _mm_sub_ps(iz2,jz0);
475 dx30 = _mm_sub_ps(ix3,jx0);
476 dy30 = _mm_sub_ps(iy3,jy0);
477 dz30 = _mm_sub_ps(iz3,jz0);
479 /* Calculate squared distance and things based on it */
480 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
481 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
482 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
483 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
485 rinv10 = gmx_mm_invsqrt_ps(rsq10);
486 rinv20 = gmx_mm_invsqrt_ps(rsq20);
487 rinv30 = gmx_mm_invsqrt_ps(rsq30);
489 rinvsq00 = gmx_mm_inv_ps(rsq00);
491 /* Load parameters for j particles */
492 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
493 charge+jnrC+0,charge+jnrD+0);
494 vdwjidx0A = 2*vdwtype[jnrA+0];
495 vdwjidx0B = 2*vdwtype[jnrB+0];
496 vdwjidx0C = 2*vdwtype[jnrC+0];
497 vdwjidx0D = 2*vdwtype[jnrD+0];
499 fjx0 = _mm_setzero_ps();
500 fjy0 = _mm_setzero_ps();
501 fjz0 = _mm_setzero_ps();
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 /* Compute parameters for interactions between i and j atoms */
508 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
509 vdwparam+vdwioffset0+vdwjidx0B,
510 vdwparam+vdwioffset0+vdwjidx0C,
511 vdwparam+vdwioffset0+vdwjidx0D,
514 /* LENNARD-JONES DISPERSION/REPULSION */
516 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
517 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
518 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
519 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
520 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
524 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
528 fscal = _mm_andnot_ps(dummy_mask,fscal);
530 /* Calculate temporary vectorial force */
531 tx = _mm_mul_ps(fscal,dx00);
532 ty = _mm_mul_ps(fscal,dy00);
533 tz = _mm_mul_ps(fscal,dz00);
535 /* Update vectorial force */
536 fix0 = _mm_add_ps(fix0,tx);
537 fiy0 = _mm_add_ps(fiy0,ty);
538 fiz0 = _mm_add_ps(fiz0,tz);
540 fjx0 = _mm_add_ps(fjx0,tx);
541 fjy0 = _mm_add_ps(fjy0,ty);
542 fjz0 = _mm_add_ps(fjz0,tz);
544 /**************************
545 * CALCULATE INTERACTIONS *
546 **************************/
548 r10 = _mm_mul_ps(rsq10,rinv10);
549 r10 = _mm_andnot_ps(dummy_mask,r10);
551 /* Compute parameters for interactions between i and j atoms */
552 qq10 = _mm_mul_ps(iq1,jq0);
554 /* Calculate table index by multiplying r with table scale and truncate to integer */
555 rt = _mm_mul_ps(r10,vftabscale);
556 vfitab = _mm_cvttps_epi32(rt);
557 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
558 vfitab = _mm_slli_epi32(vfitab,2);
560 /* CUBIC SPLINE TABLE ELECTROSTATICS */
561 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
562 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
563 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
564 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
565 _MM_TRANSPOSE4_PS(Y,F,G,H);
566 Heps = _mm_mul_ps(vfeps,H);
567 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
568 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
569 velec = _mm_mul_ps(qq10,VV);
570 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
571 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
573 /* Update potential sum for this i atom from the interaction with this j atom. */
574 velec = _mm_andnot_ps(dummy_mask,velec);
575 velecsum = _mm_add_ps(velecsum,velec);
579 fscal = _mm_andnot_ps(dummy_mask,fscal);
581 /* Calculate temporary vectorial force */
582 tx = _mm_mul_ps(fscal,dx10);
583 ty = _mm_mul_ps(fscal,dy10);
584 tz = _mm_mul_ps(fscal,dz10);
586 /* Update vectorial force */
587 fix1 = _mm_add_ps(fix1,tx);
588 fiy1 = _mm_add_ps(fiy1,ty);
589 fiz1 = _mm_add_ps(fiz1,tz);
591 fjx0 = _mm_add_ps(fjx0,tx);
592 fjy0 = _mm_add_ps(fjy0,ty);
593 fjz0 = _mm_add_ps(fjz0,tz);
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
599 r20 = _mm_mul_ps(rsq20,rinv20);
600 r20 = _mm_andnot_ps(dummy_mask,r20);
602 /* Compute parameters for interactions between i and j atoms */
603 qq20 = _mm_mul_ps(iq2,jq0);
605 /* Calculate table index by multiplying r with table scale and truncate to integer */
606 rt = _mm_mul_ps(r20,vftabscale);
607 vfitab = _mm_cvttps_epi32(rt);
608 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
609 vfitab = _mm_slli_epi32(vfitab,2);
611 /* CUBIC SPLINE TABLE ELECTROSTATICS */
612 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
613 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
614 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
615 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
616 _MM_TRANSPOSE4_PS(Y,F,G,H);
617 Heps = _mm_mul_ps(vfeps,H);
618 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
619 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
620 velec = _mm_mul_ps(qq20,VV);
621 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
622 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
624 /* Update potential sum for this i atom from the interaction with this j atom. */
625 velec = _mm_andnot_ps(dummy_mask,velec);
626 velecsum = _mm_add_ps(velecsum,velec);
630 fscal = _mm_andnot_ps(dummy_mask,fscal);
632 /* Calculate temporary vectorial force */
633 tx = _mm_mul_ps(fscal,dx20);
634 ty = _mm_mul_ps(fscal,dy20);
635 tz = _mm_mul_ps(fscal,dz20);
637 /* Update vectorial force */
638 fix2 = _mm_add_ps(fix2,tx);
639 fiy2 = _mm_add_ps(fiy2,ty);
640 fiz2 = _mm_add_ps(fiz2,tz);
642 fjx0 = _mm_add_ps(fjx0,tx);
643 fjy0 = _mm_add_ps(fjy0,ty);
644 fjz0 = _mm_add_ps(fjz0,tz);
646 /**************************
647 * CALCULATE INTERACTIONS *
648 **************************/
650 r30 = _mm_mul_ps(rsq30,rinv30);
651 r30 = _mm_andnot_ps(dummy_mask,r30);
653 /* Compute parameters for interactions between i and j atoms */
654 qq30 = _mm_mul_ps(iq3,jq0);
656 /* Calculate table index by multiplying r with table scale and truncate to integer */
657 rt = _mm_mul_ps(r30,vftabscale);
658 vfitab = _mm_cvttps_epi32(rt);
659 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
660 vfitab = _mm_slli_epi32(vfitab,2);
662 /* CUBIC SPLINE TABLE ELECTROSTATICS */
663 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
664 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
665 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
666 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
667 _MM_TRANSPOSE4_PS(Y,F,G,H);
668 Heps = _mm_mul_ps(vfeps,H);
669 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
670 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
671 velec = _mm_mul_ps(qq30,VV);
672 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
673 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
675 /* Update potential sum for this i atom from the interaction with this j atom. */
676 velec = _mm_andnot_ps(dummy_mask,velec);
677 velecsum = _mm_add_ps(velecsum,velec);
681 fscal = _mm_andnot_ps(dummy_mask,fscal);
683 /* Calculate temporary vectorial force */
684 tx = _mm_mul_ps(fscal,dx30);
685 ty = _mm_mul_ps(fscal,dy30);
686 tz = _mm_mul_ps(fscal,dz30);
688 /* Update vectorial force */
689 fix3 = _mm_add_ps(fix3,tx);
690 fiy3 = _mm_add_ps(fiy3,ty);
691 fiz3 = _mm_add_ps(fiz3,tz);
693 fjx0 = _mm_add_ps(fjx0,tx);
694 fjy0 = _mm_add_ps(fjy0,ty);
695 fjz0 = _mm_add_ps(fjz0,tz);
697 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
698 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
699 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
700 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
702 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
704 /* Inner loop uses 164 flops */
707 /* End of innermost loop */
709 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
710 f+i_coord_offset,fshift+i_shift_offset);
713 /* Update potential energies */
714 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
715 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
717 /* Increment number of inner iterations */
718 inneriter += j_index_end - j_index_start;
720 /* Outer loop uses 26 flops */
723 /* Increment number of outer iterations */
726 /* Update outer/inner flops */
728 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*164);
731 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_sse2_single
732 * Electrostatics interaction: CubicSplineTable
733 * VdW interaction: LennardJones
734 * Geometry: Water4-Particle
735 * Calculate force/pot: Force
738 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_sse2_single
739 (t_nblist * gmx_restrict nlist,
740 rvec * gmx_restrict xx,
741 rvec * gmx_restrict ff,
742 t_forcerec * gmx_restrict fr,
743 t_mdatoms * gmx_restrict mdatoms,
744 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
745 t_nrnb * gmx_restrict nrnb)
747 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
748 * just 0 for non-waters.
749 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
750 * jnr indices corresponding to data put in the four positions in the SIMD register.
752 int i_shift_offset,i_coord_offset,outeriter,inneriter;
753 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
754 int jnrA,jnrB,jnrC,jnrD;
755 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
756 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
757 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
759 real *shiftvec,*fshift,*x,*f;
760 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
762 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
764 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
766 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
768 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
770 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
771 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
772 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
773 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
774 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
775 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
776 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
777 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
780 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
783 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
784 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
786 __m128i ifour = _mm_set1_epi32(4);
787 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
789 __m128 dummy_mask,cutoff_mask;
790 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
791 __m128 one = _mm_set1_ps(1.0);
792 __m128 two = _mm_set1_ps(2.0);
798 jindex = nlist->jindex;
800 shiftidx = nlist->shift;
802 shiftvec = fr->shift_vec[0];
803 fshift = fr->fshift[0];
804 facel = _mm_set1_ps(fr->epsfac);
805 charge = mdatoms->chargeA;
806 nvdwtype = fr->ntype;
808 vdwtype = mdatoms->typeA;
810 vftab = kernel_data->table_elec->data;
811 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
813 /* Setup water-specific parameters */
814 inr = nlist->iinr[0];
815 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
816 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
817 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
818 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
820 /* Avoid stupid compiler warnings */
821 jnrA = jnrB = jnrC = jnrD = 0;
830 for(iidx=0;iidx<4*DIM;iidx++)
835 /* Start outer loop over neighborlists */
836 for(iidx=0; iidx<nri; iidx++)
838 /* Load shift vector for this list */
839 i_shift_offset = DIM*shiftidx[iidx];
841 /* Load limits for loop over neighbors */
842 j_index_start = jindex[iidx];
843 j_index_end = jindex[iidx+1];
845 /* Get outer coordinate index */
847 i_coord_offset = DIM*inr;
849 /* Load i particle coords and add shift vector */
850 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
851 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
853 fix0 = _mm_setzero_ps();
854 fiy0 = _mm_setzero_ps();
855 fiz0 = _mm_setzero_ps();
856 fix1 = _mm_setzero_ps();
857 fiy1 = _mm_setzero_ps();
858 fiz1 = _mm_setzero_ps();
859 fix2 = _mm_setzero_ps();
860 fiy2 = _mm_setzero_ps();
861 fiz2 = _mm_setzero_ps();
862 fix3 = _mm_setzero_ps();
863 fiy3 = _mm_setzero_ps();
864 fiz3 = _mm_setzero_ps();
866 /* Start inner kernel loop */
867 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
870 /* Get j neighbor index, and coordinate index */
875 j_coord_offsetA = DIM*jnrA;
876 j_coord_offsetB = DIM*jnrB;
877 j_coord_offsetC = DIM*jnrC;
878 j_coord_offsetD = DIM*jnrD;
880 /* load j atom coordinates */
881 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
882 x+j_coord_offsetC,x+j_coord_offsetD,
885 /* Calculate displacement vector */
886 dx00 = _mm_sub_ps(ix0,jx0);
887 dy00 = _mm_sub_ps(iy0,jy0);
888 dz00 = _mm_sub_ps(iz0,jz0);
889 dx10 = _mm_sub_ps(ix1,jx0);
890 dy10 = _mm_sub_ps(iy1,jy0);
891 dz10 = _mm_sub_ps(iz1,jz0);
892 dx20 = _mm_sub_ps(ix2,jx0);
893 dy20 = _mm_sub_ps(iy2,jy0);
894 dz20 = _mm_sub_ps(iz2,jz0);
895 dx30 = _mm_sub_ps(ix3,jx0);
896 dy30 = _mm_sub_ps(iy3,jy0);
897 dz30 = _mm_sub_ps(iz3,jz0);
899 /* Calculate squared distance and things based on it */
900 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
901 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
902 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
903 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
905 rinv10 = gmx_mm_invsqrt_ps(rsq10);
906 rinv20 = gmx_mm_invsqrt_ps(rsq20);
907 rinv30 = gmx_mm_invsqrt_ps(rsq30);
909 rinvsq00 = gmx_mm_inv_ps(rsq00);
911 /* Load parameters for j particles */
912 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
913 charge+jnrC+0,charge+jnrD+0);
914 vdwjidx0A = 2*vdwtype[jnrA+0];
915 vdwjidx0B = 2*vdwtype[jnrB+0];
916 vdwjidx0C = 2*vdwtype[jnrC+0];
917 vdwjidx0D = 2*vdwtype[jnrD+0];
919 fjx0 = _mm_setzero_ps();
920 fjy0 = _mm_setzero_ps();
921 fjz0 = _mm_setzero_ps();
923 /**************************
924 * CALCULATE INTERACTIONS *
925 **************************/
927 /* Compute parameters for interactions between i and j atoms */
928 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
929 vdwparam+vdwioffset0+vdwjidx0B,
930 vdwparam+vdwioffset0+vdwjidx0C,
931 vdwparam+vdwioffset0+vdwjidx0D,
934 /* LENNARD-JONES DISPERSION/REPULSION */
936 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
937 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
941 /* Calculate temporary vectorial force */
942 tx = _mm_mul_ps(fscal,dx00);
943 ty = _mm_mul_ps(fscal,dy00);
944 tz = _mm_mul_ps(fscal,dz00);
946 /* Update vectorial force */
947 fix0 = _mm_add_ps(fix0,tx);
948 fiy0 = _mm_add_ps(fiy0,ty);
949 fiz0 = _mm_add_ps(fiz0,tz);
951 fjx0 = _mm_add_ps(fjx0,tx);
952 fjy0 = _mm_add_ps(fjy0,ty);
953 fjz0 = _mm_add_ps(fjz0,tz);
955 /**************************
956 * CALCULATE INTERACTIONS *
957 **************************/
959 r10 = _mm_mul_ps(rsq10,rinv10);
961 /* Compute parameters for interactions between i and j atoms */
962 qq10 = _mm_mul_ps(iq1,jq0);
964 /* Calculate table index by multiplying r with table scale and truncate to integer */
965 rt = _mm_mul_ps(r10,vftabscale);
966 vfitab = _mm_cvttps_epi32(rt);
967 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
968 vfitab = _mm_slli_epi32(vfitab,2);
970 /* CUBIC SPLINE TABLE ELECTROSTATICS */
971 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
972 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
973 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
974 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
975 _MM_TRANSPOSE4_PS(Y,F,G,H);
976 Heps = _mm_mul_ps(vfeps,H);
977 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
978 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
979 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
983 /* Calculate temporary vectorial force */
984 tx = _mm_mul_ps(fscal,dx10);
985 ty = _mm_mul_ps(fscal,dy10);
986 tz = _mm_mul_ps(fscal,dz10);
988 /* Update vectorial force */
989 fix1 = _mm_add_ps(fix1,tx);
990 fiy1 = _mm_add_ps(fiy1,ty);
991 fiz1 = _mm_add_ps(fiz1,tz);
993 fjx0 = _mm_add_ps(fjx0,tx);
994 fjy0 = _mm_add_ps(fjy0,ty);
995 fjz0 = _mm_add_ps(fjz0,tz);
997 /**************************
998 * CALCULATE INTERACTIONS *
999 **************************/
1001 r20 = _mm_mul_ps(rsq20,rinv20);
1003 /* Compute parameters for interactions between i and j atoms */
1004 qq20 = _mm_mul_ps(iq2,jq0);
1006 /* Calculate table index by multiplying r with table scale and truncate to integer */
1007 rt = _mm_mul_ps(r20,vftabscale);
1008 vfitab = _mm_cvttps_epi32(rt);
1009 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1010 vfitab = _mm_slli_epi32(vfitab,2);
1012 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1013 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1014 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1015 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1016 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1017 _MM_TRANSPOSE4_PS(Y,F,G,H);
1018 Heps = _mm_mul_ps(vfeps,H);
1019 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1020 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1021 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1025 /* Calculate temporary vectorial force */
1026 tx = _mm_mul_ps(fscal,dx20);
1027 ty = _mm_mul_ps(fscal,dy20);
1028 tz = _mm_mul_ps(fscal,dz20);
1030 /* Update vectorial force */
1031 fix2 = _mm_add_ps(fix2,tx);
1032 fiy2 = _mm_add_ps(fiy2,ty);
1033 fiz2 = _mm_add_ps(fiz2,tz);
1035 fjx0 = _mm_add_ps(fjx0,tx);
1036 fjy0 = _mm_add_ps(fjy0,ty);
1037 fjz0 = _mm_add_ps(fjz0,tz);
1039 /**************************
1040 * CALCULATE INTERACTIONS *
1041 **************************/
1043 r30 = _mm_mul_ps(rsq30,rinv30);
1045 /* Compute parameters for interactions between i and j atoms */
1046 qq30 = _mm_mul_ps(iq3,jq0);
1048 /* Calculate table index by multiplying r with table scale and truncate to integer */
1049 rt = _mm_mul_ps(r30,vftabscale);
1050 vfitab = _mm_cvttps_epi32(rt);
1051 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1052 vfitab = _mm_slli_epi32(vfitab,2);
1054 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1055 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1056 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1057 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1058 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1059 _MM_TRANSPOSE4_PS(Y,F,G,H);
1060 Heps = _mm_mul_ps(vfeps,H);
1061 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1062 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1063 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1067 /* Calculate temporary vectorial force */
1068 tx = _mm_mul_ps(fscal,dx30);
1069 ty = _mm_mul_ps(fscal,dy30);
1070 tz = _mm_mul_ps(fscal,dz30);
1072 /* Update vectorial force */
1073 fix3 = _mm_add_ps(fix3,tx);
1074 fiy3 = _mm_add_ps(fiy3,ty);
1075 fiz3 = _mm_add_ps(fiz3,tz);
1077 fjx0 = _mm_add_ps(fjx0,tx);
1078 fjy0 = _mm_add_ps(fjy0,ty);
1079 fjz0 = _mm_add_ps(fjz0,tz);
1081 fjptrA = f+j_coord_offsetA;
1082 fjptrB = f+j_coord_offsetB;
1083 fjptrC = f+j_coord_offsetC;
1084 fjptrD = f+j_coord_offsetD;
1086 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1088 /* Inner loop uses 144 flops */
1091 if(jidx<j_index_end)
1094 /* Get j neighbor index, and coordinate index */
1095 jnrlistA = jjnr[jidx];
1096 jnrlistB = jjnr[jidx+1];
1097 jnrlistC = jjnr[jidx+2];
1098 jnrlistD = jjnr[jidx+3];
1099 /* Sign of each element will be negative for non-real atoms.
1100 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1101 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1103 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1104 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1105 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1106 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1107 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1108 j_coord_offsetA = DIM*jnrA;
1109 j_coord_offsetB = DIM*jnrB;
1110 j_coord_offsetC = DIM*jnrC;
1111 j_coord_offsetD = DIM*jnrD;
1113 /* load j atom coordinates */
1114 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1115 x+j_coord_offsetC,x+j_coord_offsetD,
1118 /* Calculate displacement vector */
1119 dx00 = _mm_sub_ps(ix0,jx0);
1120 dy00 = _mm_sub_ps(iy0,jy0);
1121 dz00 = _mm_sub_ps(iz0,jz0);
1122 dx10 = _mm_sub_ps(ix1,jx0);
1123 dy10 = _mm_sub_ps(iy1,jy0);
1124 dz10 = _mm_sub_ps(iz1,jz0);
1125 dx20 = _mm_sub_ps(ix2,jx0);
1126 dy20 = _mm_sub_ps(iy2,jy0);
1127 dz20 = _mm_sub_ps(iz2,jz0);
1128 dx30 = _mm_sub_ps(ix3,jx0);
1129 dy30 = _mm_sub_ps(iy3,jy0);
1130 dz30 = _mm_sub_ps(iz3,jz0);
1132 /* Calculate squared distance and things based on it */
1133 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1134 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1135 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1136 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1138 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1139 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1140 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1142 rinvsq00 = gmx_mm_inv_ps(rsq00);
1144 /* Load parameters for j particles */
1145 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1146 charge+jnrC+0,charge+jnrD+0);
1147 vdwjidx0A = 2*vdwtype[jnrA+0];
1148 vdwjidx0B = 2*vdwtype[jnrB+0];
1149 vdwjidx0C = 2*vdwtype[jnrC+0];
1150 vdwjidx0D = 2*vdwtype[jnrD+0];
1152 fjx0 = _mm_setzero_ps();
1153 fjy0 = _mm_setzero_ps();
1154 fjz0 = _mm_setzero_ps();
1156 /**************************
1157 * CALCULATE INTERACTIONS *
1158 **************************/
1160 /* Compute parameters for interactions between i and j atoms */
1161 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1162 vdwparam+vdwioffset0+vdwjidx0B,
1163 vdwparam+vdwioffset0+vdwjidx0C,
1164 vdwparam+vdwioffset0+vdwjidx0D,
1167 /* LENNARD-JONES DISPERSION/REPULSION */
1169 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1170 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1174 fscal = _mm_andnot_ps(dummy_mask,fscal);
1176 /* Calculate temporary vectorial force */
1177 tx = _mm_mul_ps(fscal,dx00);
1178 ty = _mm_mul_ps(fscal,dy00);
1179 tz = _mm_mul_ps(fscal,dz00);
1181 /* Update vectorial force */
1182 fix0 = _mm_add_ps(fix0,tx);
1183 fiy0 = _mm_add_ps(fiy0,ty);
1184 fiz0 = _mm_add_ps(fiz0,tz);
1186 fjx0 = _mm_add_ps(fjx0,tx);
1187 fjy0 = _mm_add_ps(fjy0,ty);
1188 fjz0 = _mm_add_ps(fjz0,tz);
1190 /**************************
1191 * CALCULATE INTERACTIONS *
1192 **************************/
1194 r10 = _mm_mul_ps(rsq10,rinv10);
1195 r10 = _mm_andnot_ps(dummy_mask,r10);
1197 /* Compute parameters for interactions between i and j atoms */
1198 qq10 = _mm_mul_ps(iq1,jq0);
1200 /* Calculate table index by multiplying r with table scale and truncate to integer */
1201 rt = _mm_mul_ps(r10,vftabscale);
1202 vfitab = _mm_cvttps_epi32(rt);
1203 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1204 vfitab = _mm_slli_epi32(vfitab,2);
1206 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1207 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1208 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1209 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1210 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1211 _MM_TRANSPOSE4_PS(Y,F,G,H);
1212 Heps = _mm_mul_ps(vfeps,H);
1213 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1214 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1215 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1219 fscal = _mm_andnot_ps(dummy_mask,fscal);
1221 /* Calculate temporary vectorial force */
1222 tx = _mm_mul_ps(fscal,dx10);
1223 ty = _mm_mul_ps(fscal,dy10);
1224 tz = _mm_mul_ps(fscal,dz10);
1226 /* Update vectorial force */
1227 fix1 = _mm_add_ps(fix1,tx);
1228 fiy1 = _mm_add_ps(fiy1,ty);
1229 fiz1 = _mm_add_ps(fiz1,tz);
1231 fjx0 = _mm_add_ps(fjx0,tx);
1232 fjy0 = _mm_add_ps(fjy0,ty);
1233 fjz0 = _mm_add_ps(fjz0,tz);
1235 /**************************
1236 * CALCULATE INTERACTIONS *
1237 **************************/
1239 r20 = _mm_mul_ps(rsq20,rinv20);
1240 r20 = _mm_andnot_ps(dummy_mask,r20);
1242 /* Compute parameters for interactions between i and j atoms */
1243 qq20 = _mm_mul_ps(iq2,jq0);
1245 /* Calculate table index by multiplying r with table scale and truncate to integer */
1246 rt = _mm_mul_ps(r20,vftabscale);
1247 vfitab = _mm_cvttps_epi32(rt);
1248 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1249 vfitab = _mm_slli_epi32(vfitab,2);
1251 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1252 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1253 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1254 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1255 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1256 _MM_TRANSPOSE4_PS(Y,F,G,H);
1257 Heps = _mm_mul_ps(vfeps,H);
1258 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1259 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1260 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1264 fscal = _mm_andnot_ps(dummy_mask,fscal);
1266 /* Calculate temporary vectorial force */
1267 tx = _mm_mul_ps(fscal,dx20);
1268 ty = _mm_mul_ps(fscal,dy20);
1269 tz = _mm_mul_ps(fscal,dz20);
1271 /* Update vectorial force */
1272 fix2 = _mm_add_ps(fix2,tx);
1273 fiy2 = _mm_add_ps(fiy2,ty);
1274 fiz2 = _mm_add_ps(fiz2,tz);
1276 fjx0 = _mm_add_ps(fjx0,tx);
1277 fjy0 = _mm_add_ps(fjy0,ty);
1278 fjz0 = _mm_add_ps(fjz0,tz);
1280 /**************************
1281 * CALCULATE INTERACTIONS *
1282 **************************/
1284 r30 = _mm_mul_ps(rsq30,rinv30);
1285 r30 = _mm_andnot_ps(dummy_mask,r30);
1287 /* Compute parameters for interactions between i and j atoms */
1288 qq30 = _mm_mul_ps(iq3,jq0);
1290 /* Calculate table index by multiplying r with table scale and truncate to integer */
1291 rt = _mm_mul_ps(r30,vftabscale);
1292 vfitab = _mm_cvttps_epi32(rt);
1293 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1294 vfitab = _mm_slli_epi32(vfitab,2);
1296 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1297 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1298 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1299 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1300 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1301 _MM_TRANSPOSE4_PS(Y,F,G,H);
1302 Heps = _mm_mul_ps(vfeps,H);
1303 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1304 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1305 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1309 fscal = _mm_andnot_ps(dummy_mask,fscal);
1311 /* Calculate temporary vectorial force */
1312 tx = _mm_mul_ps(fscal,dx30);
1313 ty = _mm_mul_ps(fscal,dy30);
1314 tz = _mm_mul_ps(fscal,dz30);
1316 /* Update vectorial force */
1317 fix3 = _mm_add_ps(fix3,tx);
1318 fiy3 = _mm_add_ps(fiy3,ty);
1319 fiz3 = _mm_add_ps(fiz3,tz);
1321 fjx0 = _mm_add_ps(fjx0,tx);
1322 fjy0 = _mm_add_ps(fjy0,ty);
1323 fjz0 = _mm_add_ps(fjz0,tz);
1325 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1326 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1327 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1328 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1330 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1332 /* Inner loop uses 147 flops */
1335 /* End of innermost loop */
1337 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1338 f+i_coord_offset,fshift+i_shift_offset);
1340 /* Increment number of inner iterations */
1341 inneriter += j_index_end - j_index_start;
1343 /* Outer loop uses 24 flops */
1346 /* Increment number of outer iterations */
1349 /* Update outer/inner flops */
1351 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*147);