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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_avx_128_fma_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_avx_128_fma_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 AVX_128, 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 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,twovfeps,vftabscale,Y,F,G,H,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_vdw->data;
130 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->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 /* Load parameters for j particles */
226 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
227 charge+jnrC+0,charge+jnrD+0);
228 vdwjidx0A = 2*vdwtype[jnrA+0];
229 vdwjidx0B = 2*vdwtype[jnrB+0];
230 vdwjidx0C = 2*vdwtype[jnrC+0];
231 vdwjidx0D = 2*vdwtype[jnrD+0];
233 fjx0 = _mm_setzero_ps();
234 fjy0 = _mm_setzero_ps();
235 fjz0 = _mm_setzero_ps();
237 /**************************
238 * CALCULATE INTERACTIONS *
239 **************************/
241 r00 = _mm_mul_ps(rsq00,rinv00);
243 /* Compute parameters for interactions between i and j atoms */
244 qq00 = _mm_mul_ps(iq0,jq0);
245 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
246 vdwparam+vdwioffset0+vdwjidx0B,
247 vdwparam+vdwioffset0+vdwjidx0C,
248 vdwparam+vdwioffset0+vdwjidx0D,
251 /* Calculate table index by multiplying r with table scale and truncate to integer */
252 rt = _mm_mul_ps(r00,vftabscale);
253 vfitab = _mm_cvttps_epi32(rt);
255 vfeps = _mm_frcz_ps(rt);
257 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
259 twovfeps = _mm_add_ps(vfeps,vfeps);
260 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
262 /* CUBIC SPLINE TABLE ELECTROSTATICS */
263 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
264 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
265 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
266 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
267 _MM_TRANSPOSE4_PS(Y,F,G,H);
268 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
269 VV = _mm_macc_ps(vfeps,Fp,Y);
270 velec = _mm_mul_ps(qq00,VV);
271 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
272 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
274 /* CUBIC SPLINE TABLE DISPERSION */
275 vfitab = _mm_add_epi32(vfitab,ifour);
276 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
277 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
278 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
279 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
280 _MM_TRANSPOSE4_PS(Y,F,G,H);
281 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
282 VV = _mm_macc_ps(vfeps,Fp,Y);
283 vvdw6 = _mm_mul_ps(c6_00,VV);
284 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
285 fvdw6 = _mm_mul_ps(c6_00,FF);
287 /* CUBIC SPLINE TABLE REPULSION */
288 vfitab = _mm_add_epi32(vfitab,ifour);
289 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
290 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
291 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
292 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
293 _MM_TRANSPOSE4_PS(Y,F,G,H);
294 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
295 VV = _mm_macc_ps(vfeps,Fp,Y);
296 vvdw12 = _mm_mul_ps(c12_00,VV);
297 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
298 fvdw12 = _mm_mul_ps(c12_00,FF);
299 vvdw = _mm_add_ps(vvdw12,vvdw6);
300 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
302 /* Update potential sum for this i atom from the interaction with this j atom. */
303 velecsum = _mm_add_ps(velecsum,velec);
304 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
306 fscal = _mm_add_ps(felec,fvdw);
308 /* Update vectorial force */
309 fix0 = _mm_macc_ps(dx00,fscal,fix0);
310 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
311 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
313 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
314 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
315 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 r10 = _mm_mul_ps(rsq10,rinv10);
323 /* Compute parameters for interactions between i and j atoms */
324 qq10 = _mm_mul_ps(iq1,jq0);
326 /* Calculate table index by multiplying r with table scale and truncate to integer */
327 rt = _mm_mul_ps(r10,vftabscale);
328 vfitab = _mm_cvttps_epi32(rt);
330 vfeps = _mm_frcz_ps(rt);
332 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
334 twovfeps = _mm_add_ps(vfeps,vfeps);
335 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
337 /* CUBIC SPLINE TABLE ELECTROSTATICS */
338 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
339 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
340 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
341 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
342 _MM_TRANSPOSE4_PS(Y,F,G,H);
343 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
344 VV = _mm_macc_ps(vfeps,Fp,Y);
345 velec = _mm_mul_ps(qq10,VV);
346 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
347 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 velecsum = _mm_add_ps(velecsum,velec);
354 /* Update vectorial force */
355 fix1 = _mm_macc_ps(dx10,fscal,fix1);
356 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
357 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
359 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
360 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
361 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
363 /**************************
364 * CALCULATE INTERACTIONS *
365 **************************/
367 r20 = _mm_mul_ps(rsq20,rinv20);
369 /* Compute parameters for interactions between i and j atoms */
370 qq20 = _mm_mul_ps(iq2,jq0);
372 /* Calculate table index by multiplying r with table scale and truncate to integer */
373 rt = _mm_mul_ps(r20,vftabscale);
374 vfitab = _mm_cvttps_epi32(rt);
376 vfeps = _mm_frcz_ps(rt);
378 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
380 twovfeps = _mm_add_ps(vfeps,vfeps);
381 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
383 /* CUBIC SPLINE TABLE ELECTROSTATICS */
384 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
385 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
386 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
387 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
388 _MM_TRANSPOSE4_PS(Y,F,G,H);
389 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
390 VV = _mm_macc_ps(vfeps,Fp,Y);
391 velec = _mm_mul_ps(qq20,VV);
392 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
393 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velecsum = _mm_add_ps(velecsum,velec);
400 /* Update vectorial force */
401 fix2 = _mm_macc_ps(dx20,fscal,fix2);
402 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
403 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
405 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
406 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
407 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
409 fjptrA = f+j_coord_offsetA;
410 fjptrB = f+j_coord_offsetB;
411 fjptrC = f+j_coord_offsetC;
412 fjptrD = f+j_coord_offsetD;
414 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
416 /* Inner loop uses 168 flops */
422 /* Get j neighbor index, and coordinate index */
423 jnrlistA = jjnr[jidx];
424 jnrlistB = jjnr[jidx+1];
425 jnrlistC = jjnr[jidx+2];
426 jnrlistD = jjnr[jidx+3];
427 /* Sign of each element will be negative for non-real atoms.
428 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
429 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
431 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
432 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
433 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
434 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
435 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
436 j_coord_offsetA = DIM*jnrA;
437 j_coord_offsetB = DIM*jnrB;
438 j_coord_offsetC = DIM*jnrC;
439 j_coord_offsetD = DIM*jnrD;
441 /* load j atom coordinates */
442 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
443 x+j_coord_offsetC,x+j_coord_offsetD,
446 /* Calculate displacement vector */
447 dx00 = _mm_sub_ps(ix0,jx0);
448 dy00 = _mm_sub_ps(iy0,jy0);
449 dz00 = _mm_sub_ps(iz0,jz0);
450 dx10 = _mm_sub_ps(ix1,jx0);
451 dy10 = _mm_sub_ps(iy1,jy0);
452 dz10 = _mm_sub_ps(iz1,jz0);
453 dx20 = _mm_sub_ps(ix2,jx0);
454 dy20 = _mm_sub_ps(iy2,jy0);
455 dz20 = _mm_sub_ps(iz2,jz0);
457 /* Calculate squared distance and things based on it */
458 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
459 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
460 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
462 rinv00 = gmx_mm_invsqrt_ps(rsq00);
463 rinv10 = gmx_mm_invsqrt_ps(rsq10);
464 rinv20 = gmx_mm_invsqrt_ps(rsq20);
466 /* Load parameters for j particles */
467 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
468 charge+jnrC+0,charge+jnrD+0);
469 vdwjidx0A = 2*vdwtype[jnrA+0];
470 vdwjidx0B = 2*vdwtype[jnrB+0];
471 vdwjidx0C = 2*vdwtype[jnrC+0];
472 vdwjidx0D = 2*vdwtype[jnrD+0];
474 fjx0 = _mm_setzero_ps();
475 fjy0 = _mm_setzero_ps();
476 fjz0 = _mm_setzero_ps();
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 r00 = _mm_mul_ps(rsq00,rinv00);
483 r00 = _mm_andnot_ps(dummy_mask,r00);
485 /* Compute parameters for interactions between i and j atoms */
486 qq00 = _mm_mul_ps(iq0,jq0);
487 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
488 vdwparam+vdwioffset0+vdwjidx0B,
489 vdwparam+vdwioffset0+vdwjidx0C,
490 vdwparam+vdwioffset0+vdwjidx0D,
493 /* Calculate table index by multiplying r with table scale and truncate to integer */
494 rt = _mm_mul_ps(r00,vftabscale);
495 vfitab = _mm_cvttps_epi32(rt);
497 vfeps = _mm_frcz_ps(rt);
499 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
501 twovfeps = _mm_add_ps(vfeps,vfeps);
502 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
504 /* CUBIC SPLINE TABLE ELECTROSTATICS */
505 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
506 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
507 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
508 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
509 _MM_TRANSPOSE4_PS(Y,F,G,H);
510 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
511 VV = _mm_macc_ps(vfeps,Fp,Y);
512 velec = _mm_mul_ps(qq00,VV);
513 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
514 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
516 /* CUBIC SPLINE TABLE DISPERSION */
517 vfitab = _mm_add_epi32(vfitab,ifour);
518 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
519 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
520 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
521 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
522 _MM_TRANSPOSE4_PS(Y,F,G,H);
523 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
524 VV = _mm_macc_ps(vfeps,Fp,Y);
525 vvdw6 = _mm_mul_ps(c6_00,VV);
526 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
527 fvdw6 = _mm_mul_ps(c6_00,FF);
529 /* CUBIC SPLINE TABLE REPULSION */
530 vfitab = _mm_add_epi32(vfitab,ifour);
531 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
532 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
533 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
534 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
535 _MM_TRANSPOSE4_PS(Y,F,G,H);
536 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
537 VV = _mm_macc_ps(vfeps,Fp,Y);
538 vvdw12 = _mm_mul_ps(c12_00,VV);
539 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
540 fvdw12 = _mm_mul_ps(c12_00,FF);
541 vvdw = _mm_add_ps(vvdw12,vvdw6);
542 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velec = _mm_andnot_ps(dummy_mask,velec);
546 velecsum = _mm_add_ps(velecsum,velec);
547 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
548 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
550 fscal = _mm_add_ps(felec,fvdw);
552 fscal = _mm_andnot_ps(dummy_mask,fscal);
554 /* Update vectorial force */
555 fix0 = _mm_macc_ps(dx00,fscal,fix0);
556 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
557 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
559 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
560 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
561 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
563 /**************************
564 * CALCULATE INTERACTIONS *
565 **************************/
567 r10 = _mm_mul_ps(rsq10,rinv10);
568 r10 = _mm_andnot_ps(dummy_mask,r10);
570 /* Compute parameters for interactions between i and j atoms */
571 qq10 = _mm_mul_ps(iq1,jq0);
573 /* Calculate table index by multiplying r with table scale and truncate to integer */
574 rt = _mm_mul_ps(r10,vftabscale);
575 vfitab = _mm_cvttps_epi32(rt);
577 vfeps = _mm_frcz_ps(rt);
579 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
581 twovfeps = _mm_add_ps(vfeps,vfeps);
582 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
584 /* CUBIC SPLINE TABLE ELECTROSTATICS */
585 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
586 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
587 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
588 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
589 _MM_TRANSPOSE4_PS(Y,F,G,H);
590 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
591 VV = _mm_macc_ps(vfeps,Fp,Y);
592 velec = _mm_mul_ps(qq10,VV);
593 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
594 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
596 /* Update potential sum for this i atom from the interaction with this j atom. */
597 velec = _mm_andnot_ps(dummy_mask,velec);
598 velecsum = _mm_add_ps(velecsum,velec);
602 fscal = _mm_andnot_ps(dummy_mask,fscal);
604 /* Update vectorial force */
605 fix1 = _mm_macc_ps(dx10,fscal,fix1);
606 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
607 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
609 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
610 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
611 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
613 /**************************
614 * CALCULATE INTERACTIONS *
615 **************************/
617 r20 = _mm_mul_ps(rsq20,rinv20);
618 r20 = _mm_andnot_ps(dummy_mask,r20);
620 /* Compute parameters for interactions between i and j atoms */
621 qq20 = _mm_mul_ps(iq2,jq0);
623 /* Calculate table index by multiplying r with table scale and truncate to integer */
624 rt = _mm_mul_ps(r20,vftabscale);
625 vfitab = _mm_cvttps_epi32(rt);
627 vfeps = _mm_frcz_ps(rt);
629 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
631 twovfeps = _mm_add_ps(vfeps,vfeps);
632 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
634 /* CUBIC SPLINE TABLE ELECTROSTATICS */
635 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
636 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
637 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
638 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
639 _MM_TRANSPOSE4_PS(Y,F,G,H);
640 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
641 VV = _mm_macc_ps(vfeps,Fp,Y);
642 velec = _mm_mul_ps(qq20,VV);
643 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
644 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
646 /* Update potential sum for this i atom from the interaction with this j atom. */
647 velec = _mm_andnot_ps(dummy_mask,velec);
648 velecsum = _mm_add_ps(velecsum,velec);
652 fscal = _mm_andnot_ps(dummy_mask,fscal);
654 /* Update vectorial force */
655 fix2 = _mm_macc_ps(dx20,fscal,fix2);
656 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
657 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
659 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
660 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
661 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
663 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
664 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
665 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
666 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
668 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
670 /* Inner loop uses 171 flops */
673 /* End of innermost loop */
675 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
676 f+i_coord_offset,fshift+i_shift_offset);
679 /* Update potential energies */
680 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
681 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
683 /* Increment number of inner iterations */
684 inneriter += j_index_end - j_index_start;
686 /* Outer loop uses 20 flops */
689 /* Increment number of outer iterations */
692 /* Update outer/inner flops */
694 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*171);
697 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_128_fma_single
698 * Electrostatics interaction: CubicSplineTable
699 * VdW interaction: CubicSplineTable
700 * Geometry: Water3-Particle
701 * Calculate force/pot: Force
704 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_128_fma_single
705 (t_nblist * gmx_restrict nlist,
706 rvec * gmx_restrict xx,
707 rvec * gmx_restrict ff,
708 t_forcerec * gmx_restrict fr,
709 t_mdatoms * gmx_restrict mdatoms,
710 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
711 t_nrnb * gmx_restrict nrnb)
713 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
714 * just 0 for non-waters.
715 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
716 * jnr indices corresponding to data put in the four positions in the SIMD register.
718 int i_shift_offset,i_coord_offset,outeriter,inneriter;
719 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
720 int jnrA,jnrB,jnrC,jnrD;
721 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
722 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
723 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
725 real *shiftvec,*fshift,*x,*f;
726 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
728 __m128 fscal,rcutoff,rcutoff2,jidxall;
730 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
732 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
734 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
735 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
736 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
737 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
738 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
739 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
740 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
743 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
746 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
747 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
749 __m128i ifour = _mm_set1_epi32(4);
750 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
752 __m128 dummy_mask,cutoff_mask;
753 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
754 __m128 one = _mm_set1_ps(1.0);
755 __m128 two = _mm_set1_ps(2.0);
761 jindex = nlist->jindex;
763 shiftidx = nlist->shift;
765 shiftvec = fr->shift_vec[0];
766 fshift = fr->fshift[0];
767 facel = _mm_set1_ps(fr->epsfac);
768 charge = mdatoms->chargeA;
769 nvdwtype = fr->ntype;
771 vdwtype = mdatoms->typeA;
773 vftab = kernel_data->table_elec_vdw->data;
774 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
776 /* Setup water-specific parameters */
777 inr = nlist->iinr[0];
778 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
779 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
780 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
781 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
783 /* Avoid stupid compiler warnings */
784 jnrA = jnrB = jnrC = jnrD = 0;
793 for(iidx=0;iidx<4*DIM;iidx++)
798 /* Start outer loop over neighborlists */
799 for(iidx=0; iidx<nri; iidx++)
801 /* Load shift vector for this list */
802 i_shift_offset = DIM*shiftidx[iidx];
804 /* Load limits for loop over neighbors */
805 j_index_start = jindex[iidx];
806 j_index_end = jindex[iidx+1];
808 /* Get outer coordinate index */
810 i_coord_offset = DIM*inr;
812 /* Load i particle coords and add shift vector */
813 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
814 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
816 fix0 = _mm_setzero_ps();
817 fiy0 = _mm_setzero_ps();
818 fiz0 = _mm_setzero_ps();
819 fix1 = _mm_setzero_ps();
820 fiy1 = _mm_setzero_ps();
821 fiz1 = _mm_setzero_ps();
822 fix2 = _mm_setzero_ps();
823 fiy2 = _mm_setzero_ps();
824 fiz2 = _mm_setzero_ps();
826 /* Start inner kernel loop */
827 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
830 /* Get j neighbor index, and coordinate index */
835 j_coord_offsetA = DIM*jnrA;
836 j_coord_offsetB = DIM*jnrB;
837 j_coord_offsetC = DIM*jnrC;
838 j_coord_offsetD = DIM*jnrD;
840 /* load j atom coordinates */
841 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
842 x+j_coord_offsetC,x+j_coord_offsetD,
845 /* Calculate displacement vector */
846 dx00 = _mm_sub_ps(ix0,jx0);
847 dy00 = _mm_sub_ps(iy0,jy0);
848 dz00 = _mm_sub_ps(iz0,jz0);
849 dx10 = _mm_sub_ps(ix1,jx0);
850 dy10 = _mm_sub_ps(iy1,jy0);
851 dz10 = _mm_sub_ps(iz1,jz0);
852 dx20 = _mm_sub_ps(ix2,jx0);
853 dy20 = _mm_sub_ps(iy2,jy0);
854 dz20 = _mm_sub_ps(iz2,jz0);
856 /* Calculate squared distance and things based on it */
857 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
858 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
859 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
861 rinv00 = gmx_mm_invsqrt_ps(rsq00);
862 rinv10 = gmx_mm_invsqrt_ps(rsq10);
863 rinv20 = gmx_mm_invsqrt_ps(rsq20);
865 /* Load parameters for j particles */
866 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
867 charge+jnrC+0,charge+jnrD+0);
868 vdwjidx0A = 2*vdwtype[jnrA+0];
869 vdwjidx0B = 2*vdwtype[jnrB+0];
870 vdwjidx0C = 2*vdwtype[jnrC+0];
871 vdwjidx0D = 2*vdwtype[jnrD+0];
873 fjx0 = _mm_setzero_ps();
874 fjy0 = _mm_setzero_ps();
875 fjz0 = _mm_setzero_ps();
877 /**************************
878 * CALCULATE INTERACTIONS *
879 **************************/
881 r00 = _mm_mul_ps(rsq00,rinv00);
883 /* Compute parameters for interactions between i and j atoms */
884 qq00 = _mm_mul_ps(iq0,jq0);
885 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
886 vdwparam+vdwioffset0+vdwjidx0B,
887 vdwparam+vdwioffset0+vdwjidx0C,
888 vdwparam+vdwioffset0+vdwjidx0D,
891 /* Calculate table index by multiplying r with table scale and truncate to integer */
892 rt = _mm_mul_ps(r00,vftabscale);
893 vfitab = _mm_cvttps_epi32(rt);
895 vfeps = _mm_frcz_ps(rt);
897 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
899 twovfeps = _mm_add_ps(vfeps,vfeps);
900 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
902 /* CUBIC SPLINE TABLE ELECTROSTATICS */
903 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
904 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
905 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
906 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
907 _MM_TRANSPOSE4_PS(Y,F,G,H);
908 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
909 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
910 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
912 /* CUBIC SPLINE TABLE DISPERSION */
913 vfitab = _mm_add_epi32(vfitab,ifour);
914 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
915 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
916 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
917 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
918 _MM_TRANSPOSE4_PS(Y,F,G,H);
919 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
920 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
921 fvdw6 = _mm_mul_ps(c6_00,FF);
923 /* CUBIC SPLINE TABLE REPULSION */
924 vfitab = _mm_add_epi32(vfitab,ifour);
925 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
926 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
927 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
928 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
929 _MM_TRANSPOSE4_PS(Y,F,G,H);
930 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
931 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
932 fvdw12 = _mm_mul_ps(c12_00,FF);
933 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
935 fscal = _mm_add_ps(felec,fvdw);
937 /* Update vectorial force */
938 fix0 = _mm_macc_ps(dx00,fscal,fix0);
939 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
940 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
942 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
943 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
944 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
946 /**************************
947 * CALCULATE INTERACTIONS *
948 **************************/
950 r10 = _mm_mul_ps(rsq10,rinv10);
952 /* Compute parameters for interactions between i and j atoms */
953 qq10 = _mm_mul_ps(iq1,jq0);
955 /* Calculate table index by multiplying r with table scale and truncate to integer */
956 rt = _mm_mul_ps(r10,vftabscale);
957 vfitab = _mm_cvttps_epi32(rt);
959 vfeps = _mm_frcz_ps(rt);
961 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
963 twovfeps = _mm_add_ps(vfeps,vfeps);
964 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
966 /* CUBIC SPLINE TABLE ELECTROSTATICS */
967 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
968 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
969 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
970 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
971 _MM_TRANSPOSE4_PS(Y,F,G,H);
972 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
973 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
974 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
978 /* Update vectorial force */
979 fix1 = _mm_macc_ps(dx10,fscal,fix1);
980 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
981 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
983 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
984 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
985 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
987 /**************************
988 * CALCULATE INTERACTIONS *
989 **************************/
991 r20 = _mm_mul_ps(rsq20,rinv20);
993 /* Compute parameters for interactions between i and j atoms */
994 qq20 = _mm_mul_ps(iq2,jq0);
996 /* Calculate table index by multiplying r with table scale and truncate to integer */
997 rt = _mm_mul_ps(r20,vftabscale);
998 vfitab = _mm_cvttps_epi32(rt);
1000 vfeps = _mm_frcz_ps(rt);
1002 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1004 twovfeps = _mm_add_ps(vfeps,vfeps);
1005 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1007 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1008 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1009 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1010 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1011 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1012 _MM_TRANSPOSE4_PS(Y,F,G,H);
1013 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1014 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1015 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1019 /* Update vectorial force */
1020 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1021 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1022 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1024 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1025 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1026 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1028 fjptrA = f+j_coord_offsetA;
1029 fjptrB = f+j_coord_offsetB;
1030 fjptrC = f+j_coord_offsetC;
1031 fjptrD = f+j_coord_offsetD;
1033 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1035 /* Inner loop uses 148 flops */
1038 if(jidx<j_index_end)
1041 /* Get j neighbor index, and coordinate index */
1042 jnrlistA = jjnr[jidx];
1043 jnrlistB = jjnr[jidx+1];
1044 jnrlistC = jjnr[jidx+2];
1045 jnrlistD = jjnr[jidx+3];
1046 /* Sign of each element will be negative for non-real atoms.
1047 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1048 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1050 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1051 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1052 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1053 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1054 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1055 j_coord_offsetA = DIM*jnrA;
1056 j_coord_offsetB = DIM*jnrB;
1057 j_coord_offsetC = DIM*jnrC;
1058 j_coord_offsetD = DIM*jnrD;
1060 /* load j atom coordinates */
1061 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1062 x+j_coord_offsetC,x+j_coord_offsetD,
1065 /* Calculate displacement vector */
1066 dx00 = _mm_sub_ps(ix0,jx0);
1067 dy00 = _mm_sub_ps(iy0,jy0);
1068 dz00 = _mm_sub_ps(iz0,jz0);
1069 dx10 = _mm_sub_ps(ix1,jx0);
1070 dy10 = _mm_sub_ps(iy1,jy0);
1071 dz10 = _mm_sub_ps(iz1,jz0);
1072 dx20 = _mm_sub_ps(ix2,jx0);
1073 dy20 = _mm_sub_ps(iy2,jy0);
1074 dz20 = _mm_sub_ps(iz2,jz0);
1076 /* Calculate squared distance and things based on it */
1077 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1078 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1079 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1081 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1082 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1083 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1085 /* Load parameters for j particles */
1086 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1087 charge+jnrC+0,charge+jnrD+0);
1088 vdwjidx0A = 2*vdwtype[jnrA+0];
1089 vdwjidx0B = 2*vdwtype[jnrB+0];
1090 vdwjidx0C = 2*vdwtype[jnrC+0];
1091 vdwjidx0D = 2*vdwtype[jnrD+0];
1093 fjx0 = _mm_setzero_ps();
1094 fjy0 = _mm_setzero_ps();
1095 fjz0 = _mm_setzero_ps();
1097 /**************************
1098 * CALCULATE INTERACTIONS *
1099 **************************/
1101 r00 = _mm_mul_ps(rsq00,rinv00);
1102 r00 = _mm_andnot_ps(dummy_mask,r00);
1104 /* Compute parameters for interactions between i and j atoms */
1105 qq00 = _mm_mul_ps(iq0,jq0);
1106 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1107 vdwparam+vdwioffset0+vdwjidx0B,
1108 vdwparam+vdwioffset0+vdwjidx0C,
1109 vdwparam+vdwioffset0+vdwjidx0D,
1112 /* Calculate table index by multiplying r with table scale and truncate to integer */
1113 rt = _mm_mul_ps(r00,vftabscale);
1114 vfitab = _mm_cvttps_epi32(rt);
1116 vfeps = _mm_frcz_ps(rt);
1118 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1120 twovfeps = _mm_add_ps(vfeps,vfeps);
1121 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1123 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1124 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1125 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1126 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1127 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1128 _MM_TRANSPOSE4_PS(Y,F,G,H);
1129 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1130 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1131 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1133 /* CUBIC SPLINE TABLE DISPERSION */
1134 vfitab = _mm_add_epi32(vfitab,ifour);
1135 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1136 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1137 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1138 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1139 _MM_TRANSPOSE4_PS(Y,F,G,H);
1140 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1141 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1142 fvdw6 = _mm_mul_ps(c6_00,FF);
1144 /* CUBIC SPLINE TABLE REPULSION */
1145 vfitab = _mm_add_epi32(vfitab,ifour);
1146 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1147 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1148 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1149 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1150 _MM_TRANSPOSE4_PS(Y,F,G,H);
1151 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1152 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1153 fvdw12 = _mm_mul_ps(c12_00,FF);
1154 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1156 fscal = _mm_add_ps(felec,fvdw);
1158 fscal = _mm_andnot_ps(dummy_mask,fscal);
1160 /* Update vectorial force */
1161 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1162 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1163 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1165 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1166 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1167 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1169 /**************************
1170 * CALCULATE INTERACTIONS *
1171 **************************/
1173 r10 = _mm_mul_ps(rsq10,rinv10);
1174 r10 = _mm_andnot_ps(dummy_mask,r10);
1176 /* Compute parameters for interactions between i and j atoms */
1177 qq10 = _mm_mul_ps(iq1,jq0);
1179 /* Calculate table index by multiplying r with table scale and truncate to integer */
1180 rt = _mm_mul_ps(r10,vftabscale);
1181 vfitab = _mm_cvttps_epi32(rt);
1183 vfeps = _mm_frcz_ps(rt);
1185 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1187 twovfeps = _mm_add_ps(vfeps,vfeps);
1188 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1190 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1191 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1192 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1193 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1194 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1195 _MM_TRANSPOSE4_PS(Y,F,G,H);
1196 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1197 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1198 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1202 fscal = _mm_andnot_ps(dummy_mask,fscal);
1204 /* Update vectorial force */
1205 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1206 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1207 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1209 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1210 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1211 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1213 /**************************
1214 * CALCULATE INTERACTIONS *
1215 **************************/
1217 r20 = _mm_mul_ps(rsq20,rinv20);
1218 r20 = _mm_andnot_ps(dummy_mask,r20);
1220 /* Compute parameters for interactions between i and j atoms */
1221 qq20 = _mm_mul_ps(iq2,jq0);
1223 /* Calculate table index by multiplying r with table scale and truncate to integer */
1224 rt = _mm_mul_ps(r20,vftabscale);
1225 vfitab = _mm_cvttps_epi32(rt);
1227 vfeps = _mm_frcz_ps(rt);
1229 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1231 twovfeps = _mm_add_ps(vfeps,vfeps);
1232 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1234 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1235 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1236 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1237 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1238 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1239 _MM_TRANSPOSE4_PS(Y,F,G,H);
1240 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1241 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1242 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1246 fscal = _mm_andnot_ps(dummy_mask,fscal);
1248 /* Update vectorial force */
1249 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1250 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1251 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1253 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1254 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1255 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1257 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1258 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1259 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1260 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1262 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1264 /* Inner loop uses 151 flops */
1267 /* End of innermost loop */
1269 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1270 f+i_coord_offset,fshift+i_shift_offset);
1272 /* Increment number of inner iterations */
1273 inneriter += j_index_end - j_index_start;
1275 /* Outer loop uses 18 flops */
1278 /* Increment number of outer iterations */
1281 /* Update outer/inner flops */
1283 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*151);