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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_avx_256_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_avx_256_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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 real * vdwioffsetptr1;
91 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
102 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
105 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
106 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
108 __m128i vfitab_lo,vfitab_hi;
109 __m128i ifour = _mm_set1_epi32(4);
110 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
112 __m256 dummy_mask,cutoff_mask;
113 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
114 __m256 one = _mm256_set1_ps(1.0);
115 __m256 two = _mm256_set1_ps(2.0);
121 jindex = nlist->jindex;
123 shiftidx = nlist->shift;
125 shiftvec = fr->shift_vec[0];
126 fshift = fr->fshift[0];
127 facel = _mm256_set1_ps(fr->epsfac);
128 charge = mdatoms->chargeA;
129 krf = _mm256_set1_ps(fr->ic->k_rf);
130 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
131 crf = _mm256_set1_ps(fr->ic->c_rf);
132 nvdwtype = fr->ntype;
134 vdwtype = mdatoms->typeA;
136 vftab = kernel_data->table_vdw->data;
137 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
139 /* Setup water-specific parameters */
140 inr = nlist->iinr[0];
141 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
142 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
143 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
144 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
146 /* Avoid stupid compiler warnings */
147 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
160 for(iidx=0;iidx<4*DIM;iidx++)
165 /* Start outer loop over neighborlists */
166 for(iidx=0; iidx<nri; iidx++)
168 /* Load shift vector for this list */
169 i_shift_offset = DIM*shiftidx[iidx];
171 /* Load limits for loop over neighbors */
172 j_index_start = jindex[iidx];
173 j_index_end = jindex[iidx+1];
175 /* Get outer coordinate index */
177 i_coord_offset = DIM*inr;
179 /* Load i particle coords and add shift vector */
180 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
181 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
183 fix0 = _mm256_setzero_ps();
184 fiy0 = _mm256_setzero_ps();
185 fiz0 = _mm256_setzero_ps();
186 fix1 = _mm256_setzero_ps();
187 fiy1 = _mm256_setzero_ps();
188 fiz1 = _mm256_setzero_ps();
189 fix2 = _mm256_setzero_ps();
190 fiy2 = _mm256_setzero_ps();
191 fiz2 = _mm256_setzero_ps();
193 /* Reset potential sums */
194 velecsum = _mm256_setzero_ps();
195 vvdwsum = _mm256_setzero_ps();
197 /* Start inner kernel loop */
198 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
201 /* Get j neighbor index, and coordinate index */
210 j_coord_offsetA = DIM*jnrA;
211 j_coord_offsetB = DIM*jnrB;
212 j_coord_offsetC = DIM*jnrC;
213 j_coord_offsetD = DIM*jnrD;
214 j_coord_offsetE = DIM*jnrE;
215 j_coord_offsetF = DIM*jnrF;
216 j_coord_offsetG = DIM*jnrG;
217 j_coord_offsetH = DIM*jnrH;
219 /* load j atom coordinates */
220 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
221 x+j_coord_offsetC,x+j_coord_offsetD,
222 x+j_coord_offsetE,x+j_coord_offsetF,
223 x+j_coord_offsetG,x+j_coord_offsetH,
226 /* Calculate displacement vector */
227 dx00 = _mm256_sub_ps(ix0,jx0);
228 dy00 = _mm256_sub_ps(iy0,jy0);
229 dz00 = _mm256_sub_ps(iz0,jz0);
230 dx10 = _mm256_sub_ps(ix1,jx0);
231 dy10 = _mm256_sub_ps(iy1,jy0);
232 dz10 = _mm256_sub_ps(iz1,jz0);
233 dx20 = _mm256_sub_ps(ix2,jx0);
234 dy20 = _mm256_sub_ps(iy2,jy0);
235 dz20 = _mm256_sub_ps(iz2,jz0);
237 /* Calculate squared distance and things based on it */
238 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
239 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
240 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
242 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
243 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
244 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
246 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
247 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
248 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
250 /* Load parameters for j particles */
251 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
252 charge+jnrC+0,charge+jnrD+0,
253 charge+jnrE+0,charge+jnrF+0,
254 charge+jnrG+0,charge+jnrH+0);
255 vdwjidx0A = 2*vdwtype[jnrA+0];
256 vdwjidx0B = 2*vdwtype[jnrB+0];
257 vdwjidx0C = 2*vdwtype[jnrC+0];
258 vdwjidx0D = 2*vdwtype[jnrD+0];
259 vdwjidx0E = 2*vdwtype[jnrE+0];
260 vdwjidx0F = 2*vdwtype[jnrF+0];
261 vdwjidx0G = 2*vdwtype[jnrG+0];
262 vdwjidx0H = 2*vdwtype[jnrH+0];
264 fjx0 = _mm256_setzero_ps();
265 fjy0 = _mm256_setzero_ps();
266 fjz0 = _mm256_setzero_ps();
268 /**************************
269 * CALCULATE INTERACTIONS *
270 **************************/
272 r00 = _mm256_mul_ps(rsq00,rinv00);
274 /* Compute parameters for interactions between i and j atoms */
275 qq00 = _mm256_mul_ps(iq0,jq0);
276 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
277 vdwioffsetptr0+vdwjidx0B,
278 vdwioffsetptr0+vdwjidx0C,
279 vdwioffsetptr0+vdwjidx0D,
280 vdwioffsetptr0+vdwjidx0E,
281 vdwioffsetptr0+vdwjidx0F,
282 vdwioffsetptr0+vdwjidx0G,
283 vdwioffsetptr0+vdwjidx0H,
286 /* Calculate table index by multiplying r with table scale and truncate to integer */
287 rt = _mm256_mul_ps(r00,vftabscale);
288 vfitab = _mm256_cvttps_epi32(rt);
289 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
290 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
291 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
292 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
293 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
294 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
296 /* REACTION-FIELD ELECTROSTATICS */
297 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
298 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
300 /* CUBIC SPLINE TABLE DISPERSION */
301 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
302 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
303 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
304 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
305 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
306 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
307 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
308 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
309 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
310 Heps = _mm256_mul_ps(vfeps,H);
311 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
312 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
313 vvdw6 = _mm256_mul_ps(c6_00,VV);
314 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
315 fvdw6 = _mm256_mul_ps(c6_00,FF);
317 /* CUBIC SPLINE TABLE REPULSION */
318 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
319 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
320 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
321 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
322 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
323 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
324 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
325 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
326 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
327 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
328 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
329 Heps = _mm256_mul_ps(vfeps,H);
330 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
331 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
332 vvdw12 = _mm256_mul_ps(c12_00,VV);
333 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
334 fvdw12 = _mm256_mul_ps(c12_00,FF);
335 vvdw = _mm256_add_ps(vvdw12,vvdw6);
336 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 velecsum = _mm256_add_ps(velecsum,velec);
340 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
342 fscal = _mm256_add_ps(felec,fvdw);
344 /* Calculate temporary vectorial force */
345 tx = _mm256_mul_ps(fscal,dx00);
346 ty = _mm256_mul_ps(fscal,dy00);
347 tz = _mm256_mul_ps(fscal,dz00);
349 /* Update vectorial force */
350 fix0 = _mm256_add_ps(fix0,tx);
351 fiy0 = _mm256_add_ps(fiy0,ty);
352 fiz0 = _mm256_add_ps(fiz0,tz);
354 fjx0 = _mm256_add_ps(fjx0,tx);
355 fjy0 = _mm256_add_ps(fjy0,ty);
356 fjz0 = _mm256_add_ps(fjz0,tz);
358 /**************************
359 * CALCULATE INTERACTIONS *
360 **************************/
362 /* Compute parameters for interactions between i and j atoms */
363 qq10 = _mm256_mul_ps(iq1,jq0);
365 /* REACTION-FIELD ELECTROSTATICS */
366 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
367 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velecsum = _mm256_add_ps(velecsum,velec);
374 /* Calculate temporary vectorial force */
375 tx = _mm256_mul_ps(fscal,dx10);
376 ty = _mm256_mul_ps(fscal,dy10);
377 tz = _mm256_mul_ps(fscal,dz10);
379 /* Update vectorial force */
380 fix1 = _mm256_add_ps(fix1,tx);
381 fiy1 = _mm256_add_ps(fiy1,ty);
382 fiz1 = _mm256_add_ps(fiz1,tz);
384 fjx0 = _mm256_add_ps(fjx0,tx);
385 fjy0 = _mm256_add_ps(fjy0,ty);
386 fjz0 = _mm256_add_ps(fjz0,tz);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 /* Compute parameters for interactions between i and j atoms */
393 qq20 = _mm256_mul_ps(iq2,jq0);
395 /* REACTION-FIELD ELECTROSTATICS */
396 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
397 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
399 /* Update potential sum for this i atom from the interaction with this j atom. */
400 velecsum = _mm256_add_ps(velecsum,velec);
404 /* Calculate temporary vectorial force */
405 tx = _mm256_mul_ps(fscal,dx20);
406 ty = _mm256_mul_ps(fscal,dy20);
407 tz = _mm256_mul_ps(fscal,dz20);
409 /* Update vectorial force */
410 fix2 = _mm256_add_ps(fix2,tx);
411 fiy2 = _mm256_add_ps(fiy2,ty);
412 fiz2 = _mm256_add_ps(fiz2,tz);
414 fjx0 = _mm256_add_ps(fjx0,tx);
415 fjy0 = _mm256_add_ps(fjy0,ty);
416 fjz0 = _mm256_add_ps(fjz0,tz);
418 fjptrA = f+j_coord_offsetA;
419 fjptrB = f+j_coord_offsetB;
420 fjptrC = f+j_coord_offsetC;
421 fjptrD = f+j_coord_offsetD;
422 fjptrE = f+j_coord_offsetE;
423 fjptrF = f+j_coord_offsetF;
424 fjptrG = f+j_coord_offsetG;
425 fjptrH = f+j_coord_offsetH;
427 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
429 /* Inner loop uses 134 flops */
435 /* Get j neighbor index, and coordinate index */
436 jnrlistA = jjnr[jidx];
437 jnrlistB = jjnr[jidx+1];
438 jnrlistC = jjnr[jidx+2];
439 jnrlistD = jjnr[jidx+3];
440 jnrlistE = jjnr[jidx+4];
441 jnrlistF = jjnr[jidx+5];
442 jnrlistG = jjnr[jidx+6];
443 jnrlistH = jjnr[jidx+7];
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_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
449 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 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
456 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
457 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
458 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
459 j_coord_offsetA = DIM*jnrA;
460 j_coord_offsetB = DIM*jnrB;
461 j_coord_offsetC = DIM*jnrC;
462 j_coord_offsetD = DIM*jnrD;
463 j_coord_offsetE = DIM*jnrE;
464 j_coord_offsetF = DIM*jnrF;
465 j_coord_offsetG = DIM*jnrG;
466 j_coord_offsetH = DIM*jnrH;
468 /* load j atom coordinates */
469 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
470 x+j_coord_offsetC,x+j_coord_offsetD,
471 x+j_coord_offsetE,x+j_coord_offsetF,
472 x+j_coord_offsetG,x+j_coord_offsetH,
475 /* Calculate displacement vector */
476 dx00 = _mm256_sub_ps(ix0,jx0);
477 dy00 = _mm256_sub_ps(iy0,jy0);
478 dz00 = _mm256_sub_ps(iz0,jz0);
479 dx10 = _mm256_sub_ps(ix1,jx0);
480 dy10 = _mm256_sub_ps(iy1,jy0);
481 dz10 = _mm256_sub_ps(iz1,jz0);
482 dx20 = _mm256_sub_ps(ix2,jx0);
483 dy20 = _mm256_sub_ps(iy2,jy0);
484 dz20 = _mm256_sub_ps(iz2,jz0);
486 /* Calculate squared distance and things based on it */
487 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
488 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
489 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
491 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
492 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
493 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
495 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
496 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
497 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
499 /* Load parameters for j particles */
500 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
501 charge+jnrC+0,charge+jnrD+0,
502 charge+jnrE+0,charge+jnrF+0,
503 charge+jnrG+0,charge+jnrH+0);
504 vdwjidx0A = 2*vdwtype[jnrA+0];
505 vdwjidx0B = 2*vdwtype[jnrB+0];
506 vdwjidx0C = 2*vdwtype[jnrC+0];
507 vdwjidx0D = 2*vdwtype[jnrD+0];
508 vdwjidx0E = 2*vdwtype[jnrE+0];
509 vdwjidx0F = 2*vdwtype[jnrF+0];
510 vdwjidx0G = 2*vdwtype[jnrG+0];
511 vdwjidx0H = 2*vdwtype[jnrH+0];
513 fjx0 = _mm256_setzero_ps();
514 fjy0 = _mm256_setzero_ps();
515 fjz0 = _mm256_setzero_ps();
517 /**************************
518 * CALCULATE INTERACTIONS *
519 **************************/
521 r00 = _mm256_mul_ps(rsq00,rinv00);
522 r00 = _mm256_andnot_ps(dummy_mask,r00);
524 /* Compute parameters for interactions between i and j atoms */
525 qq00 = _mm256_mul_ps(iq0,jq0);
526 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
527 vdwioffsetptr0+vdwjidx0B,
528 vdwioffsetptr0+vdwjidx0C,
529 vdwioffsetptr0+vdwjidx0D,
530 vdwioffsetptr0+vdwjidx0E,
531 vdwioffsetptr0+vdwjidx0F,
532 vdwioffsetptr0+vdwjidx0G,
533 vdwioffsetptr0+vdwjidx0H,
536 /* Calculate table index by multiplying r with table scale and truncate to integer */
537 rt = _mm256_mul_ps(r00,vftabscale);
538 vfitab = _mm256_cvttps_epi32(rt);
539 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
540 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
541 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
542 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
543 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
544 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
546 /* REACTION-FIELD ELECTROSTATICS */
547 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
548 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
550 /* CUBIC SPLINE TABLE DISPERSION */
551 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
552 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
553 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
554 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
555 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
556 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
557 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
558 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
559 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
560 Heps = _mm256_mul_ps(vfeps,H);
561 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
562 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
563 vvdw6 = _mm256_mul_ps(c6_00,VV);
564 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
565 fvdw6 = _mm256_mul_ps(c6_00,FF);
567 /* CUBIC SPLINE TABLE REPULSION */
568 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
569 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
570 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
571 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
572 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
573 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
574 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
575 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
576 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
577 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
578 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
579 Heps = _mm256_mul_ps(vfeps,H);
580 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
581 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
582 vvdw12 = _mm256_mul_ps(c12_00,VV);
583 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
584 fvdw12 = _mm256_mul_ps(c12_00,FF);
585 vvdw = _mm256_add_ps(vvdw12,vvdw6);
586 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velec = _mm256_andnot_ps(dummy_mask,velec);
590 velecsum = _mm256_add_ps(velecsum,velec);
591 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
592 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
594 fscal = _mm256_add_ps(felec,fvdw);
596 fscal = _mm256_andnot_ps(dummy_mask,fscal);
598 /* Calculate temporary vectorial force */
599 tx = _mm256_mul_ps(fscal,dx00);
600 ty = _mm256_mul_ps(fscal,dy00);
601 tz = _mm256_mul_ps(fscal,dz00);
603 /* Update vectorial force */
604 fix0 = _mm256_add_ps(fix0,tx);
605 fiy0 = _mm256_add_ps(fiy0,ty);
606 fiz0 = _mm256_add_ps(fiz0,tz);
608 fjx0 = _mm256_add_ps(fjx0,tx);
609 fjy0 = _mm256_add_ps(fjy0,ty);
610 fjz0 = _mm256_add_ps(fjz0,tz);
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 /* Compute parameters for interactions between i and j atoms */
617 qq10 = _mm256_mul_ps(iq1,jq0);
619 /* REACTION-FIELD ELECTROSTATICS */
620 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
621 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
623 /* Update potential sum for this i atom from the interaction with this j atom. */
624 velec = _mm256_andnot_ps(dummy_mask,velec);
625 velecsum = _mm256_add_ps(velecsum,velec);
629 fscal = _mm256_andnot_ps(dummy_mask,fscal);
631 /* Calculate temporary vectorial force */
632 tx = _mm256_mul_ps(fscal,dx10);
633 ty = _mm256_mul_ps(fscal,dy10);
634 tz = _mm256_mul_ps(fscal,dz10);
636 /* Update vectorial force */
637 fix1 = _mm256_add_ps(fix1,tx);
638 fiy1 = _mm256_add_ps(fiy1,ty);
639 fiz1 = _mm256_add_ps(fiz1,tz);
641 fjx0 = _mm256_add_ps(fjx0,tx);
642 fjy0 = _mm256_add_ps(fjy0,ty);
643 fjz0 = _mm256_add_ps(fjz0,tz);
645 /**************************
646 * CALCULATE INTERACTIONS *
647 **************************/
649 /* Compute parameters for interactions between i and j atoms */
650 qq20 = _mm256_mul_ps(iq2,jq0);
652 /* REACTION-FIELD ELECTROSTATICS */
653 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
654 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
656 /* Update potential sum for this i atom from the interaction with this j atom. */
657 velec = _mm256_andnot_ps(dummy_mask,velec);
658 velecsum = _mm256_add_ps(velecsum,velec);
662 fscal = _mm256_andnot_ps(dummy_mask,fscal);
664 /* Calculate temporary vectorial force */
665 tx = _mm256_mul_ps(fscal,dx20);
666 ty = _mm256_mul_ps(fscal,dy20);
667 tz = _mm256_mul_ps(fscal,dz20);
669 /* Update vectorial force */
670 fix2 = _mm256_add_ps(fix2,tx);
671 fiy2 = _mm256_add_ps(fiy2,ty);
672 fiz2 = _mm256_add_ps(fiz2,tz);
674 fjx0 = _mm256_add_ps(fjx0,tx);
675 fjy0 = _mm256_add_ps(fjy0,ty);
676 fjz0 = _mm256_add_ps(fjz0,tz);
678 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
679 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
680 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
681 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
682 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
683 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
684 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
685 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
687 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
689 /* Inner loop uses 135 flops */
692 /* End of innermost loop */
694 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
695 f+i_coord_offset,fshift+i_shift_offset);
698 /* Update potential energies */
699 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
700 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
702 /* Increment number of inner iterations */
703 inneriter += j_index_end - j_index_start;
705 /* Outer loop uses 20 flops */
708 /* Increment number of outer iterations */
711 /* Update outer/inner flops */
713 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*135);
716 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_avx_256_single
717 * Electrostatics interaction: ReactionField
718 * VdW interaction: CubicSplineTable
719 * Geometry: Water3-Particle
720 * Calculate force/pot: Force
723 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_avx_256_single
724 (t_nblist * gmx_restrict nlist,
725 rvec * gmx_restrict xx,
726 rvec * gmx_restrict ff,
727 t_forcerec * gmx_restrict fr,
728 t_mdatoms * gmx_restrict mdatoms,
729 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
730 t_nrnb * gmx_restrict nrnb)
732 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
733 * just 0 for non-waters.
734 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
735 * jnr indices corresponding to data put in the four positions in the SIMD register.
737 int i_shift_offset,i_coord_offset,outeriter,inneriter;
738 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
739 int jnrA,jnrB,jnrC,jnrD;
740 int jnrE,jnrF,jnrG,jnrH;
741 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
742 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
743 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
744 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
745 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
747 real *shiftvec,*fshift,*x,*f;
748 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
750 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
751 real * vdwioffsetptr0;
752 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
753 real * vdwioffsetptr1;
754 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
755 real * vdwioffsetptr2;
756 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
757 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
758 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
759 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
760 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
761 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
762 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
765 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
768 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
769 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
771 __m128i vfitab_lo,vfitab_hi;
772 __m128i ifour = _mm_set1_epi32(4);
773 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
775 __m256 dummy_mask,cutoff_mask;
776 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
777 __m256 one = _mm256_set1_ps(1.0);
778 __m256 two = _mm256_set1_ps(2.0);
784 jindex = nlist->jindex;
786 shiftidx = nlist->shift;
788 shiftvec = fr->shift_vec[0];
789 fshift = fr->fshift[0];
790 facel = _mm256_set1_ps(fr->epsfac);
791 charge = mdatoms->chargeA;
792 krf = _mm256_set1_ps(fr->ic->k_rf);
793 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
794 crf = _mm256_set1_ps(fr->ic->c_rf);
795 nvdwtype = fr->ntype;
797 vdwtype = mdatoms->typeA;
799 vftab = kernel_data->table_vdw->data;
800 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
802 /* Setup water-specific parameters */
803 inr = nlist->iinr[0];
804 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
805 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
806 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
807 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
809 /* Avoid stupid compiler warnings */
810 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
823 for(iidx=0;iidx<4*DIM;iidx++)
828 /* Start outer loop over neighborlists */
829 for(iidx=0; iidx<nri; iidx++)
831 /* Load shift vector for this list */
832 i_shift_offset = DIM*shiftidx[iidx];
834 /* Load limits for loop over neighbors */
835 j_index_start = jindex[iidx];
836 j_index_end = jindex[iidx+1];
838 /* Get outer coordinate index */
840 i_coord_offset = DIM*inr;
842 /* Load i particle coords and add shift vector */
843 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
844 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
846 fix0 = _mm256_setzero_ps();
847 fiy0 = _mm256_setzero_ps();
848 fiz0 = _mm256_setzero_ps();
849 fix1 = _mm256_setzero_ps();
850 fiy1 = _mm256_setzero_ps();
851 fiz1 = _mm256_setzero_ps();
852 fix2 = _mm256_setzero_ps();
853 fiy2 = _mm256_setzero_ps();
854 fiz2 = _mm256_setzero_ps();
856 /* Start inner kernel loop */
857 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
860 /* Get j neighbor index, and coordinate index */
869 j_coord_offsetA = DIM*jnrA;
870 j_coord_offsetB = DIM*jnrB;
871 j_coord_offsetC = DIM*jnrC;
872 j_coord_offsetD = DIM*jnrD;
873 j_coord_offsetE = DIM*jnrE;
874 j_coord_offsetF = DIM*jnrF;
875 j_coord_offsetG = DIM*jnrG;
876 j_coord_offsetH = DIM*jnrH;
878 /* load j atom coordinates */
879 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
880 x+j_coord_offsetC,x+j_coord_offsetD,
881 x+j_coord_offsetE,x+j_coord_offsetF,
882 x+j_coord_offsetG,x+j_coord_offsetH,
885 /* Calculate displacement vector */
886 dx00 = _mm256_sub_ps(ix0,jx0);
887 dy00 = _mm256_sub_ps(iy0,jy0);
888 dz00 = _mm256_sub_ps(iz0,jz0);
889 dx10 = _mm256_sub_ps(ix1,jx0);
890 dy10 = _mm256_sub_ps(iy1,jy0);
891 dz10 = _mm256_sub_ps(iz1,jz0);
892 dx20 = _mm256_sub_ps(ix2,jx0);
893 dy20 = _mm256_sub_ps(iy2,jy0);
894 dz20 = _mm256_sub_ps(iz2,jz0);
896 /* Calculate squared distance and things based on it */
897 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
898 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
899 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
901 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
902 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
903 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
905 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
906 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
907 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
909 /* Load parameters for j particles */
910 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
911 charge+jnrC+0,charge+jnrD+0,
912 charge+jnrE+0,charge+jnrF+0,
913 charge+jnrG+0,charge+jnrH+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];
918 vdwjidx0E = 2*vdwtype[jnrE+0];
919 vdwjidx0F = 2*vdwtype[jnrF+0];
920 vdwjidx0G = 2*vdwtype[jnrG+0];
921 vdwjidx0H = 2*vdwtype[jnrH+0];
923 fjx0 = _mm256_setzero_ps();
924 fjy0 = _mm256_setzero_ps();
925 fjz0 = _mm256_setzero_ps();
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 r00 = _mm256_mul_ps(rsq00,rinv00);
933 /* Compute parameters for interactions between i and j atoms */
934 qq00 = _mm256_mul_ps(iq0,jq0);
935 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
936 vdwioffsetptr0+vdwjidx0B,
937 vdwioffsetptr0+vdwjidx0C,
938 vdwioffsetptr0+vdwjidx0D,
939 vdwioffsetptr0+vdwjidx0E,
940 vdwioffsetptr0+vdwjidx0F,
941 vdwioffsetptr0+vdwjidx0G,
942 vdwioffsetptr0+vdwjidx0H,
945 /* Calculate table index by multiplying r with table scale and truncate to integer */
946 rt = _mm256_mul_ps(r00,vftabscale);
947 vfitab = _mm256_cvttps_epi32(rt);
948 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
949 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
950 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
951 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
952 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
953 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
955 /* REACTION-FIELD ELECTROSTATICS */
956 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
958 /* CUBIC SPLINE TABLE DISPERSION */
959 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
960 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
961 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
962 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
963 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
964 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
965 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
966 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
967 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
968 Heps = _mm256_mul_ps(vfeps,H);
969 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
970 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
971 fvdw6 = _mm256_mul_ps(c6_00,FF);
973 /* CUBIC SPLINE TABLE REPULSION */
974 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
975 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
976 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
977 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
978 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
979 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
980 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
981 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
982 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
983 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
984 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
985 Heps = _mm256_mul_ps(vfeps,H);
986 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
987 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
988 fvdw12 = _mm256_mul_ps(c12_00,FF);
989 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
991 fscal = _mm256_add_ps(felec,fvdw);
993 /* Calculate temporary vectorial force */
994 tx = _mm256_mul_ps(fscal,dx00);
995 ty = _mm256_mul_ps(fscal,dy00);
996 tz = _mm256_mul_ps(fscal,dz00);
998 /* Update vectorial force */
999 fix0 = _mm256_add_ps(fix0,tx);
1000 fiy0 = _mm256_add_ps(fiy0,ty);
1001 fiz0 = _mm256_add_ps(fiz0,tz);
1003 fjx0 = _mm256_add_ps(fjx0,tx);
1004 fjy0 = _mm256_add_ps(fjy0,ty);
1005 fjz0 = _mm256_add_ps(fjz0,tz);
1007 /**************************
1008 * CALCULATE INTERACTIONS *
1009 **************************/
1011 /* Compute parameters for interactions between i and j atoms */
1012 qq10 = _mm256_mul_ps(iq1,jq0);
1014 /* REACTION-FIELD ELECTROSTATICS */
1015 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1019 /* Calculate temporary vectorial force */
1020 tx = _mm256_mul_ps(fscal,dx10);
1021 ty = _mm256_mul_ps(fscal,dy10);
1022 tz = _mm256_mul_ps(fscal,dz10);
1024 /* Update vectorial force */
1025 fix1 = _mm256_add_ps(fix1,tx);
1026 fiy1 = _mm256_add_ps(fiy1,ty);
1027 fiz1 = _mm256_add_ps(fiz1,tz);
1029 fjx0 = _mm256_add_ps(fjx0,tx);
1030 fjy0 = _mm256_add_ps(fjy0,ty);
1031 fjz0 = _mm256_add_ps(fjz0,tz);
1033 /**************************
1034 * CALCULATE INTERACTIONS *
1035 **************************/
1037 /* Compute parameters for interactions between i and j atoms */
1038 qq20 = _mm256_mul_ps(iq2,jq0);
1040 /* REACTION-FIELD ELECTROSTATICS */
1041 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1045 /* Calculate temporary vectorial force */
1046 tx = _mm256_mul_ps(fscal,dx20);
1047 ty = _mm256_mul_ps(fscal,dy20);
1048 tz = _mm256_mul_ps(fscal,dz20);
1050 /* Update vectorial force */
1051 fix2 = _mm256_add_ps(fix2,tx);
1052 fiy2 = _mm256_add_ps(fiy2,ty);
1053 fiz2 = _mm256_add_ps(fiz2,tz);
1055 fjx0 = _mm256_add_ps(fjx0,tx);
1056 fjy0 = _mm256_add_ps(fjy0,ty);
1057 fjz0 = _mm256_add_ps(fjz0,tz);
1059 fjptrA = f+j_coord_offsetA;
1060 fjptrB = f+j_coord_offsetB;
1061 fjptrC = f+j_coord_offsetC;
1062 fjptrD = f+j_coord_offsetD;
1063 fjptrE = f+j_coord_offsetE;
1064 fjptrF = f+j_coord_offsetF;
1065 fjptrG = f+j_coord_offsetG;
1066 fjptrH = f+j_coord_offsetH;
1068 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1070 /* Inner loop uses 111 flops */
1073 if(jidx<j_index_end)
1076 /* Get j neighbor index, and coordinate index */
1077 jnrlistA = jjnr[jidx];
1078 jnrlistB = jjnr[jidx+1];
1079 jnrlistC = jjnr[jidx+2];
1080 jnrlistD = jjnr[jidx+3];
1081 jnrlistE = jjnr[jidx+4];
1082 jnrlistF = jjnr[jidx+5];
1083 jnrlistG = jjnr[jidx+6];
1084 jnrlistH = jjnr[jidx+7];
1085 /* Sign of each element will be negative for non-real atoms.
1086 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1087 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1089 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1090 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1092 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1093 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1094 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1095 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1096 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1097 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1098 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1099 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1100 j_coord_offsetA = DIM*jnrA;
1101 j_coord_offsetB = DIM*jnrB;
1102 j_coord_offsetC = DIM*jnrC;
1103 j_coord_offsetD = DIM*jnrD;
1104 j_coord_offsetE = DIM*jnrE;
1105 j_coord_offsetF = DIM*jnrF;
1106 j_coord_offsetG = DIM*jnrG;
1107 j_coord_offsetH = DIM*jnrH;
1109 /* load j atom coordinates */
1110 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1111 x+j_coord_offsetC,x+j_coord_offsetD,
1112 x+j_coord_offsetE,x+j_coord_offsetF,
1113 x+j_coord_offsetG,x+j_coord_offsetH,
1116 /* Calculate displacement vector */
1117 dx00 = _mm256_sub_ps(ix0,jx0);
1118 dy00 = _mm256_sub_ps(iy0,jy0);
1119 dz00 = _mm256_sub_ps(iz0,jz0);
1120 dx10 = _mm256_sub_ps(ix1,jx0);
1121 dy10 = _mm256_sub_ps(iy1,jy0);
1122 dz10 = _mm256_sub_ps(iz1,jz0);
1123 dx20 = _mm256_sub_ps(ix2,jx0);
1124 dy20 = _mm256_sub_ps(iy2,jy0);
1125 dz20 = _mm256_sub_ps(iz2,jz0);
1127 /* Calculate squared distance and things based on it */
1128 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1129 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1130 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1132 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1133 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1134 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1136 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1137 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1138 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1140 /* Load parameters for j particles */
1141 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1142 charge+jnrC+0,charge+jnrD+0,
1143 charge+jnrE+0,charge+jnrF+0,
1144 charge+jnrG+0,charge+jnrH+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];
1149 vdwjidx0E = 2*vdwtype[jnrE+0];
1150 vdwjidx0F = 2*vdwtype[jnrF+0];
1151 vdwjidx0G = 2*vdwtype[jnrG+0];
1152 vdwjidx0H = 2*vdwtype[jnrH+0];
1154 fjx0 = _mm256_setzero_ps();
1155 fjy0 = _mm256_setzero_ps();
1156 fjz0 = _mm256_setzero_ps();
1158 /**************************
1159 * CALCULATE INTERACTIONS *
1160 **************************/
1162 r00 = _mm256_mul_ps(rsq00,rinv00);
1163 r00 = _mm256_andnot_ps(dummy_mask,r00);
1165 /* Compute parameters for interactions between i and j atoms */
1166 qq00 = _mm256_mul_ps(iq0,jq0);
1167 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1168 vdwioffsetptr0+vdwjidx0B,
1169 vdwioffsetptr0+vdwjidx0C,
1170 vdwioffsetptr0+vdwjidx0D,
1171 vdwioffsetptr0+vdwjidx0E,
1172 vdwioffsetptr0+vdwjidx0F,
1173 vdwioffsetptr0+vdwjidx0G,
1174 vdwioffsetptr0+vdwjidx0H,
1177 /* Calculate table index by multiplying r with table scale and truncate to integer */
1178 rt = _mm256_mul_ps(r00,vftabscale);
1179 vfitab = _mm256_cvttps_epi32(rt);
1180 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1181 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1182 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1183 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1184 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1185 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1187 /* REACTION-FIELD ELECTROSTATICS */
1188 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1190 /* CUBIC SPLINE TABLE DISPERSION */
1191 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1192 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1193 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1194 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1195 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1196 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1197 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1198 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1199 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1200 Heps = _mm256_mul_ps(vfeps,H);
1201 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1202 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1203 fvdw6 = _mm256_mul_ps(c6_00,FF);
1205 /* CUBIC SPLINE TABLE REPULSION */
1206 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1207 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1208 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1209 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1210 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1211 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1212 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1213 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1214 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1215 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1216 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1217 Heps = _mm256_mul_ps(vfeps,H);
1218 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1219 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1220 fvdw12 = _mm256_mul_ps(c12_00,FF);
1221 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1223 fscal = _mm256_add_ps(felec,fvdw);
1225 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1227 /* Calculate temporary vectorial force */
1228 tx = _mm256_mul_ps(fscal,dx00);
1229 ty = _mm256_mul_ps(fscal,dy00);
1230 tz = _mm256_mul_ps(fscal,dz00);
1232 /* Update vectorial force */
1233 fix0 = _mm256_add_ps(fix0,tx);
1234 fiy0 = _mm256_add_ps(fiy0,ty);
1235 fiz0 = _mm256_add_ps(fiz0,tz);
1237 fjx0 = _mm256_add_ps(fjx0,tx);
1238 fjy0 = _mm256_add_ps(fjy0,ty);
1239 fjz0 = _mm256_add_ps(fjz0,tz);
1241 /**************************
1242 * CALCULATE INTERACTIONS *
1243 **************************/
1245 /* Compute parameters for interactions between i and j atoms */
1246 qq10 = _mm256_mul_ps(iq1,jq0);
1248 /* REACTION-FIELD ELECTROSTATICS */
1249 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1253 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1255 /* Calculate temporary vectorial force */
1256 tx = _mm256_mul_ps(fscal,dx10);
1257 ty = _mm256_mul_ps(fscal,dy10);
1258 tz = _mm256_mul_ps(fscal,dz10);
1260 /* Update vectorial force */
1261 fix1 = _mm256_add_ps(fix1,tx);
1262 fiy1 = _mm256_add_ps(fiy1,ty);
1263 fiz1 = _mm256_add_ps(fiz1,tz);
1265 fjx0 = _mm256_add_ps(fjx0,tx);
1266 fjy0 = _mm256_add_ps(fjy0,ty);
1267 fjz0 = _mm256_add_ps(fjz0,tz);
1269 /**************************
1270 * CALCULATE INTERACTIONS *
1271 **************************/
1273 /* Compute parameters for interactions between i and j atoms */
1274 qq20 = _mm256_mul_ps(iq2,jq0);
1276 /* REACTION-FIELD ELECTROSTATICS */
1277 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1281 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1283 /* Calculate temporary vectorial force */
1284 tx = _mm256_mul_ps(fscal,dx20);
1285 ty = _mm256_mul_ps(fscal,dy20);
1286 tz = _mm256_mul_ps(fscal,dz20);
1288 /* Update vectorial force */
1289 fix2 = _mm256_add_ps(fix2,tx);
1290 fiy2 = _mm256_add_ps(fiy2,ty);
1291 fiz2 = _mm256_add_ps(fiz2,tz);
1293 fjx0 = _mm256_add_ps(fjx0,tx);
1294 fjy0 = _mm256_add_ps(fjy0,ty);
1295 fjz0 = _mm256_add_ps(fjz0,tz);
1297 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1298 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1299 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1300 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1301 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1302 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1303 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1304 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1306 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1308 /* Inner loop uses 112 flops */
1311 /* End of innermost loop */
1313 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1314 f+i_coord_offset,fshift+i_shift_offset);
1316 /* Increment number of inner iterations */
1317 inneriter += j_index_end - j_index_start;
1319 /* Outer loop uses 18 flops */
1322 /* Increment number of outer iterations */
1325 /* Update outer/inner flops */
1327 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*112);