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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 "types/simple.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_ElecCoul_VdwCSTab_GeomW3P1_VF_avx_256_single
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_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 nvdwtype = fr->ntype;
131 vdwtype = mdatoms->typeA;
133 vftab = kernel_data->table_vdw->data;
134 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
136 /* Setup water-specific parameters */
137 inr = nlist->iinr[0];
138 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
139 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
140 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
141 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
143 /* Avoid stupid compiler warnings */
144 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
157 for(iidx=0;iidx<4*DIM;iidx++)
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
180 fix0 = _mm256_setzero_ps();
181 fiy0 = _mm256_setzero_ps();
182 fiz0 = _mm256_setzero_ps();
183 fix1 = _mm256_setzero_ps();
184 fiy1 = _mm256_setzero_ps();
185 fiz1 = _mm256_setzero_ps();
186 fix2 = _mm256_setzero_ps();
187 fiy2 = _mm256_setzero_ps();
188 fiz2 = _mm256_setzero_ps();
190 /* Reset potential sums */
191 velecsum = _mm256_setzero_ps();
192 vvdwsum = _mm256_setzero_ps();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
198 /* Get j neighbor index, and coordinate index */
207 j_coord_offsetA = DIM*jnrA;
208 j_coord_offsetB = DIM*jnrB;
209 j_coord_offsetC = DIM*jnrC;
210 j_coord_offsetD = DIM*jnrD;
211 j_coord_offsetE = DIM*jnrE;
212 j_coord_offsetF = DIM*jnrF;
213 j_coord_offsetG = DIM*jnrG;
214 j_coord_offsetH = DIM*jnrH;
216 /* load j atom coordinates */
217 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
218 x+j_coord_offsetC,x+j_coord_offsetD,
219 x+j_coord_offsetE,x+j_coord_offsetF,
220 x+j_coord_offsetG,x+j_coord_offsetH,
223 /* Calculate displacement vector */
224 dx00 = _mm256_sub_ps(ix0,jx0);
225 dy00 = _mm256_sub_ps(iy0,jy0);
226 dz00 = _mm256_sub_ps(iz0,jz0);
227 dx10 = _mm256_sub_ps(ix1,jx0);
228 dy10 = _mm256_sub_ps(iy1,jy0);
229 dz10 = _mm256_sub_ps(iz1,jz0);
230 dx20 = _mm256_sub_ps(ix2,jx0);
231 dy20 = _mm256_sub_ps(iy2,jy0);
232 dz20 = _mm256_sub_ps(iz2,jz0);
234 /* Calculate squared distance and things based on it */
235 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
236 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
237 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
239 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
240 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
241 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
243 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
244 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
245 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
247 /* Load parameters for j particles */
248 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
249 charge+jnrC+0,charge+jnrD+0,
250 charge+jnrE+0,charge+jnrF+0,
251 charge+jnrG+0,charge+jnrH+0);
252 vdwjidx0A = 2*vdwtype[jnrA+0];
253 vdwjidx0B = 2*vdwtype[jnrB+0];
254 vdwjidx0C = 2*vdwtype[jnrC+0];
255 vdwjidx0D = 2*vdwtype[jnrD+0];
256 vdwjidx0E = 2*vdwtype[jnrE+0];
257 vdwjidx0F = 2*vdwtype[jnrF+0];
258 vdwjidx0G = 2*vdwtype[jnrG+0];
259 vdwjidx0H = 2*vdwtype[jnrH+0];
261 fjx0 = _mm256_setzero_ps();
262 fjy0 = _mm256_setzero_ps();
263 fjz0 = _mm256_setzero_ps();
265 /**************************
266 * CALCULATE INTERACTIONS *
267 **************************/
269 r00 = _mm256_mul_ps(rsq00,rinv00);
271 /* Compute parameters for interactions between i and j atoms */
272 qq00 = _mm256_mul_ps(iq0,jq0);
273 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
274 vdwioffsetptr0+vdwjidx0B,
275 vdwioffsetptr0+vdwjidx0C,
276 vdwioffsetptr0+vdwjidx0D,
277 vdwioffsetptr0+vdwjidx0E,
278 vdwioffsetptr0+vdwjidx0F,
279 vdwioffsetptr0+vdwjidx0G,
280 vdwioffsetptr0+vdwjidx0H,
283 /* Calculate table index by multiplying r with table scale and truncate to integer */
284 rt = _mm256_mul_ps(r00,vftabscale);
285 vfitab = _mm256_cvttps_epi32(rt);
286 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
287 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
288 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
289 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
290 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
291 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
293 /* COULOMB ELECTROSTATICS */
294 velec = _mm256_mul_ps(qq00,rinv00);
295 felec = _mm256_mul_ps(velec,rinvsq00);
297 /* CUBIC SPLINE TABLE DISPERSION */
298 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
299 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
300 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
301 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
302 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
303 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
304 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
305 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
306 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
307 Heps = _mm256_mul_ps(vfeps,H);
308 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
309 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
310 vvdw6 = _mm256_mul_ps(c6_00,VV);
311 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
312 fvdw6 = _mm256_mul_ps(c6_00,FF);
314 /* CUBIC SPLINE TABLE REPULSION */
315 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
316 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
317 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
318 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
319 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
320 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
321 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
322 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
323 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
324 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
325 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
326 Heps = _mm256_mul_ps(vfeps,H);
327 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
328 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
329 vvdw12 = _mm256_mul_ps(c12_00,VV);
330 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
331 fvdw12 = _mm256_mul_ps(c12_00,FF);
332 vvdw = _mm256_add_ps(vvdw12,vvdw6);
333 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 velecsum = _mm256_add_ps(velecsum,velec);
337 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
339 fscal = _mm256_add_ps(felec,fvdw);
341 /* Calculate temporary vectorial force */
342 tx = _mm256_mul_ps(fscal,dx00);
343 ty = _mm256_mul_ps(fscal,dy00);
344 tz = _mm256_mul_ps(fscal,dz00);
346 /* Update vectorial force */
347 fix0 = _mm256_add_ps(fix0,tx);
348 fiy0 = _mm256_add_ps(fiy0,ty);
349 fiz0 = _mm256_add_ps(fiz0,tz);
351 fjx0 = _mm256_add_ps(fjx0,tx);
352 fjy0 = _mm256_add_ps(fjy0,ty);
353 fjz0 = _mm256_add_ps(fjz0,tz);
355 /**************************
356 * CALCULATE INTERACTIONS *
357 **************************/
359 /* Compute parameters for interactions between i and j atoms */
360 qq10 = _mm256_mul_ps(iq1,jq0);
362 /* COULOMB ELECTROSTATICS */
363 velec = _mm256_mul_ps(qq10,rinv10);
364 felec = _mm256_mul_ps(velec,rinvsq10);
366 /* Update potential sum for this i atom from the interaction with this j atom. */
367 velecsum = _mm256_add_ps(velecsum,velec);
371 /* Calculate temporary vectorial force */
372 tx = _mm256_mul_ps(fscal,dx10);
373 ty = _mm256_mul_ps(fscal,dy10);
374 tz = _mm256_mul_ps(fscal,dz10);
376 /* Update vectorial force */
377 fix1 = _mm256_add_ps(fix1,tx);
378 fiy1 = _mm256_add_ps(fiy1,ty);
379 fiz1 = _mm256_add_ps(fiz1,tz);
381 fjx0 = _mm256_add_ps(fjx0,tx);
382 fjy0 = _mm256_add_ps(fjy0,ty);
383 fjz0 = _mm256_add_ps(fjz0,tz);
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
389 /* Compute parameters for interactions between i and j atoms */
390 qq20 = _mm256_mul_ps(iq2,jq0);
392 /* COULOMB ELECTROSTATICS */
393 velec = _mm256_mul_ps(qq20,rinv20);
394 felec = _mm256_mul_ps(velec,rinvsq20);
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velecsum = _mm256_add_ps(velecsum,velec);
401 /* Calculate temporary vectorial force */
402 tx = _mm256_mul_ps(fscal,dx20);
403 ty = _mm256_mul_ps(fscal,dy20);
404 tz = _mm256_mul_ps(fscal,dz20);
406 /* Update vectorial force */
407 fix2 = _mm256_add_ps(fix2,tx);
408 fiy2 = _mm256_add_ps(fiy2,ty);
409 fiz2 = _mm256_add_ps(fiz2,tz);
411 fjx0 = _mm256_add_ps(fjx0,tx);
412 fjy0 = _mm256_add_ps(fjy0,ty);
413 fjz0 = _mm256_add_ps(fjz0,tz);
415 fjptrA = f+j_coord_offsetA;
416 fjptrB = f+j_coord_offsetB;
417 fjptrC = f+j_coord_offsetC;
418 fjptrD = f+j_coord_offsetD;
419 fjptrE = f+j_coord_offsetE;
420 fjptrF = f+j_coord_offsetF;
421 fjptrG = f+j_coord_offsetG;
422 fjptrH = f+j_coord_offsetH;
424 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
426 /* Inner loop uses 119 flops */
432 /* Get j neighbor index, and coordinate index */
433 jnrlistA = jjnr[jidx];
434 jnrlistB = jjnr[jidx+1];
435 jnrlistC = jjnr[jidx+2];
436 jnrlistD = jjnr[jidx+3];
437 jnrlistE = jjnr[jidx+4];
438 jnrlistF = jjnr[jidx+5];
439 jnrlistG = jjnr[jidx+6];
440 jnrlistH = jjnr[jidx+7];
441 /* Sign of each element will be negative for non-real atoms.
442 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
443 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
445 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
446 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
448 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
449 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
450 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
451 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
452 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
453 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
454 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
455 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
456 j_coord_offsetA = DIM*jnrA;
457 j_coord_offsetB = DIM*jnrB;
458 j_coord_offsetC = DIM*jnrC;
459 j_coord_offsetD = DIM*jnrD;
460 j_coord_offsetE = DIM*jnrE;
461 j_coord_offsetF = DIM*jnrF;
462 j_coord_offsetG = DIM*jnrG;
463 j_coord_offsetH = DIM*jnrH;
465 /* load j atom coordinates */
466 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
467 x+j_coord_offsetC,x+j_coord_offsetD,
468 x+j_coord_offsetE,x+j_coord_offsetF,
469 x+j_coord_offsetG,x+j_coord_offsetH,
472 /* Calculate displacement vector */
473 dx00 = _mm256_sub_ps(ix0,jx0);
474 dy00 = _mm256_sub_ps(iy0,jy0);
475 dz00 = _mm256_sub_ps(iz0,jz0);
476 dx10 = _mm256_sub_ps(ix1,jx0);
477 dy10 = _mm256_sub_ps(iy1,jy0);
478 dz10 = _mm256_sub_ps(iz1,jz0);
479 dx20 = _mm256_sub_ps(ix2,jx0);
480 dy20 = _mm256_sub_ps(iy2,jy0);
481 dz20 = _mm256_sub_ps(iz2,jz0);
483 /* Calculate squared distance and things based on it */
484 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
485 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
486 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
488 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
489 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
490 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
492 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
493 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
494 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
496 /* Load parameters for j particles */
497 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
498 charge+jnrC+0,charge+jnrD+0,
499 charge+jnrE+0,charge+jnrF+0,
500 charge+jnrG+0,charge+jnrH+0);
501 vdwjidx0A = 2*vdwtype[jnrA+0];
502 vdwjidx0B = 2*vdwtype[jnrB+0];
503 vdwjidx0C = 2*vdwtype[jnrC+0];
504 vdwjidx0D = 2*vdwtype[jnrD+0];
505 vdwjidx0E = 2*vdwtype[jnrE+0];
506 vdwjidx0F = 2*vdwtype[jnrF+0];
507 vdwjidx0G = 2*vdwtype[jnrG+0];
508 vdwjidx0H = 2*vdwtype[jnrH+0];
510 fjx0 = _mm256_setzero_ps();
511 fjy0 = _mm256_setzero_ps();
512 fjz0 = _mm256_setzero_ps();
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
518 r00 = _mm256_mul_ps(rsq00,rinv00);
519 r00 = _mm256_andnot_ps(dummy_mask,r00);
521 /* Compute parameters for interactions between i and j atoms */
522 qq00 = _mm256_mul_ps(iq0,jq0);
523 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
524 vdwioffsetptr0+vdwjidx0B,
525 vdwioffsetptr0+vdwjidx0C,
526 vdwioffsetptr0+vdwjidx0D,
527 vdwioffsetptr0+vdwjidx0E,
528 vdwioffsetptr0+vdwjidx0F,
529 vdwioffsetptr0+vdwjidx0G,
530 vdwioffsetptr0+vdwjidx0H,
533 /* Calculate table index by multiplying r with table scale and truncate to integer */
534 rt = _mm256_mul_ps(r00,vftabscale);
535 vfitab = _mm256_cvttps_epi32(rt);
536 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
537 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
538 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
539 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
540 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
541 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
543 /* COULOMB ELECTROSTATICS */
544 velec = _mm256_mul_ps(qq00,rinv00);
545 felec = _mm256_mul_ps(velec,rinvsq00);
547 /* CUBIC SPLINE TABLE DISPERSION */
548 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
549 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
550 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
551 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
552 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
553 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
554 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
555 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
556 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
557 Heps = _mm256_mul_ps(vfeps,H);
558 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
559 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
560 vvdw6 = _mm256_mul_ps(c6_00,VV);
561 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
562 fvdw6 = _mm256_mul_ps(c6_00,FF);
564 /* CUBIC SPLINE TABLE REPULSION */
565 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
566 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
567 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
568 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
569 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
570 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
571 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
572 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
573 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
574 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
575 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
576 Heps = _mm256_mul_ps(vfeps,H);
577 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
578 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
579 vvdw12 = _mm256_mul_ps(c12_00,VV);
580 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
581 fvdw12 = _mm256_mul_ps(c12_00,FF);
582 vvdw = _mm256_add_ps(vvdw12,vvdw6);
583 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
585 /* Update potential sum for this i atom from the interaction with this j atom. */
586 velec = _mm256_andnot_ps(dummy_mask,velec);
587 velecsum = _mm256_add_ps(velecsum,velec);
588 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
589 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
591 fscal = _mm256_add_ps(felec,fvdw);
593 fscal = _mm256_andnot_ps(dummy_mask,fscal);
595 /* Calculate temporary vectorial force */
596 tx = _mm256_mul_ps(fscal,dx00);
597 ty = _mm256_mul_ps(fscal,dy00);
598 tz = _mm256_mul_ps(fscal,dz00);
600 /* Update vectorial force */
601 fix0 = _mm256_add_ps(fix0,tx);
602 fiy0 = _mm256_add_ps(fiy0,ty);
603 fiz0 = _mm256_add_ps(fiz0,tz);
605 fjx0 = _mm256_add_ps(fjx0,tx);
606 fjy0 = _mm256_add_ps(fjy0,ty);
607 fjz0 = _mm256_add_ps(fjz0,tz);
609 /**************************
610 * CALCULATE INTERACTIONS *
611 **************************/
613 /* Compute parameters for interactions between i and j atoms */
614 qq10 = _mm256_mul_ps(iq1,jq0);
616 /* COULOMB ELECTROSTATICS */
617 velec = _mm256_mul_ps(qq10,rinv10);
618 felec = _mm256_mul_ps(velec,rinvsq10);
620 /* Update potential sum for this i atom from the interaction with this j atom. */
621 velec = _mm256_andnot_ps(dummy_mask,velec);
622 velecsum = _mm256_add_ps(velecsum,velec);
626 fscal = _mm256_andnot_ps(dummy_mask,fscal);
628 /* Calculate temporary vectorial force */
629 tx = _mm256_mul_ps(fscal,dx10);
630 ty = _mm256_mul_ps(fscal,dy10);
631 tz = _mm256_mul_ps(fscal,dz10);
633 /* Update vectorial force */
634 fix1 = _mm256_add_ps(fix1,tx);
635 fiy1 = _mm256_add_ps(fiy1,ty);
636 fiz1 = _mm256_add_ps(fiz1,tz);
638 fjx0 = _mm256_add_ps(fjx0,tx);
639 fjy0 = _mm256_add_ps(fjy0,ty);
640 fjz0 = _mm256_add_ps(fjz0,tz);
642 /**************************
643 * CALCULATE INTERACTIONS *
644 **************************/
646 /* Compute parameters for interactions between i and j atoms */
647 qq20 = _mm256_mul_ps(iq2,jq0);
649 /* COULOMB ELECTROSTATICS */
650 velec = _mm256_mul_ps(qq20,rinv20);
651 felec = _mm256_mul_ps(velec,rinvsq20);
653 /* Update potential sum for this i atom from the interaction with this j atom. */
654 velec = _mm256_andnot_ps(dummy_mask,velec);
655 velecsum = _mm256_add_ps(velecsum,velec);
659 fscal = _mm256_andnot_ps(dummy_mask,fscal);
661 /* Calculate temporary vectorial force */
662 tx = _mm256_mul_ps(fscal,dx20);
663 ty = _mm256_mul_ps(fscal,dy20);
664 tz = _mm256_mul_ps(fscal,dz20);
666 /* Update vectorial force */
667 fix2 = _mm256_add_ps(fix2,tx);
668 fiy2 = _mm256_add_ps(fiy2,ty);
669 fiz2 = _mm256_add_ps(fiz2,tz);
671 fjx0 = _mm256_add_ps(fjx0,tx);
672 fjy0 = _mm256_add_ps(fjy0,ty);
673 fjz0 = _mm256_add_ps(fjz0,tz);
675 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
676 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
677 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
678 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
679 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
680 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
681 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
682 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
684 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
686 /* Inner loop uses 120 flops */
689 /* End of innermost loop */
691 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
692 f+i_coord_offset,fshift+i_shift_offset);
695 /* Update potential energies */
696 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
697 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
699 /* Increment number of inner iterations */
700 inneriter += j_index_end - j_index_start;
702 /* Outer loop uses 20 flops */
705 /* Increment number of outer iterations */
708 /* Update outer/inner flops */
710 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*120);
713 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_256_single
714 * Electrostatics interaction: Coulomb
715 * VdW interaction: CubicSplineTable
716 * Geometry: Water3-Particle
717 * Calculate force/pot: Force
720 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_256_single
721 (t_nblist * gmx_restrict nlist,
722 rvec * gmx_restrict xx,
723 rvec * gmx_restrict ff,
724 t_forcerec * gmx_restrict fr,
725 t_mdatoms * gmx_restrict mdatoms,
726 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
727 t_nrnb * gmx_restrict nrnb)
729 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
730 * just 0 for non-waters.
731 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
732 * jnr indices corresponding to data put in the four positions in the SIMD register.
734 int i_shift_offset,i_coord_offset,outeriter,inneriter;
735 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
736 int jnrA,jnrB,jnrC,jnrD;
737 int jnrE,jnrF,jnrG,jnrH;
738 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
739 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
740 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
741 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
742 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
744 real *shiftvec,*fshift,*x,*f;
745 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
747 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
748 real * vdwioffsetptr0;
749 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
750 real * vdwioffsetptr1;
751 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
752 real * vdwioffsetptr2;
753 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
754 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
755 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
756 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
757 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
758 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
759 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
762 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
765 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
766 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
768 __m128i vfitab_lo,vfitab_hi;
769 __m128i ifour = _mm_set1_epi32(4);
770 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
772 __m256 dummy_mask,cutoff_mask;
773 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
774 __m256 one = _mm256_set1_ps(1.0);
775 __m256 two = _mm256_set1_ps(2.0);
781 jindex = nlist->jindex;
783 shiftidx = nlist->shift;
785 shiftvec = fr->shift_vec[0];
786 fshift = fr->fshift[0];
787 facel = _mm256_set1_ps(fr->epsfac);
788 charge = mdatoms->chargeA;
789 nvdwtype = fr->ntype;
791 vdwtype = mdatoms->typeA;
793 vftab = kernel_data->table_vdw->data;
794 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
796 /* Setup water-specific parameters */
797 inr = nlist->iinr[0];
798 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
799 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
800 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
801 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
803 /* Avoid stupid compiler warnings */
804 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
817 for(iidx=0;iidx<4*DIM;iidx++)
822 /* Start outer loop over neighborlists */
823 for(iidx=0; iidx<nri; iidx++)
825 /* Load shift vector for this list */
826 i_shift_offset = DIM*shiftidx[iidx];
828 /* Load limits for loop over neighbors */
829 j_index_start = jindex[iidx];
830 j_index_end = jindex[iidx+1];
832 /* Get outer coordinate index */
834 i_coord_offset = DIM*inr;
836 /* Load i particle coords and add shift vector */
837 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
838 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
840 fix0 = _mm256_setzero_ps();
841 fiy0 = _mm256_setzero_ps();
842 fiz0 = _mm256_setzero_ps();
843 fix1 = _mm256_setzero_ps();
844 fiy1 = _mm256_setzero_ps();
845 fiz1 = _mm256_setzero_ps();
846 fix2 = _mm256_setzero_ps();
847 fiy2 = _mm256_setzero_ps();
848 fiz2 = _mm256_setzero_ps();
850 /* Start inner kernel loop */
851 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
854 /* Get j neighbor index, and coordinate index */
863 j_coord_offsetA = DIM*jnrA;
864 j_coord_offsetB = DIM*jnrB;
865 j_coord_offsetC = DIM*jnrC;
866 j_coord_offsetD = DIM*jnrD;
867 j_coord_offsetE = DIM*jnrE;
868 j_coord_offsetF = DIM*jnrF;
869 j_coord_offsetG = DIM*jnrG;
870 j_coord_offsetH = DIM*jnrH;
872 /* load j atom coordinates */
873 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
874 x+j_coord_offsetC,x+j_coord_offsetD,
875 x+j_coord_offsetE,x+j_coord_offsetF,
876 x+j_coord_offsetG,x+j_coord_offsetH,
879 /* Calculate displacement vector */
880 dx00 = _mm256_sub_ps(ix0,jx0);
881 dy00 = _mm256_sub_ps(iy0,jy0);
882 dz00 = _mm256_sub_ps(iz0,jz0);
883 dx10 = _mm256_sub_ps(ix1,jx0);
884 dy10 = _mm256_sub_ps(iy1,jy0);
885 dz10 = _mm256_sub_ps(iz1,jz0);
886 dx20 = _mm256_sub_ps(ix2,jx0);
887 dy20 = _mm256_sub_ps(iy2,jy0);
888 dz20 = _mm256_sub_ps(iz2,jz0);
890 /* Calculate squared distance and things based on it */
891 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
892 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
893 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
895 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
896 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
897 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
899 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
900 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
901 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
903 /* Load parameters for j particles */
904 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
905 charge+jnrC+0,charge+jnrD+0,
906 charge+jnrE+0,charge+jnrF+0,
907 charge+jnrG+0,charge+jnrH+0);
908 vdwjidx0A = 2*vdwtype[jnrA+0];
909 vdwjidx0B = 2*vdwtype[jnrB+0];
910 vdwjidx0C = 2*vdwtype[jnrC+0];
911 vdwjidx0D = 2*vdwtype[jnrD+0];
912 vdwjidx0E = 2*vdwtype[jnrE+0];
913 vdwjidx0F = 2*vdwtype[jnrF+0];
914 vdwjidx0G = 2*vdwtype[jnrG+0];
915 vdwjidx0H = 2*vdwtype[jnrH+0];
917 fjx0 = _mm256_setzero_ps();
918 fjy0 = _mm256_setzero_ps();
919 fjz0 = _mm256_setzero_ps();
921 /**************************
922 * CALCULATE INTERACTIONS *
923 **************************/
925 r00 = _mm256_mul_ps(rsq00,rinv00);
927 /* Compute parameters for interactions between i and j atoms */
928 qq00 = _mm256_mul_ps(iq0,jq0);
929 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
930 vdwioffsetptr0+vdwjidx0B,
931 vdwioffsetptr0+vdwjidx0C,
932 vdwioffsetptr0+vdwjidx0D,
933 vdwioffsetptr0+vdwjidx0E,
934 vdwioffsetptr0+vdwjidx0F,
935 vdwioffsetptr0+vdwjidx0G,
936 vdwioffsetptr0+vdwjidx0H,
939 /* Calculate table index by multiplying r with table scale and truncate to integer */
940 rt = _mm256_mul_ps(r00,vftabscale);
941 vfitab = _mm256_cvttps_epi32(rt);
942 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
943 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
944 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
945 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
946 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
947 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
949 /* COULOMB ELECTROSTATICS */
950 velec = _mm256_mul_ps(qq00,rinv00);
951 felec = _mm256_mul_ps(velec,rinvsq00);
953 /* CUBIC SPLINE TABLE DISPERSION */
954 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
955 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
956 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
957 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
958 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
959 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
960 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
961 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
962 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
963 Heps = _mm256_mul_ps(vfeps,H);
964 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
965 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
966 fvdw6 = _mm256_mul_ps(c6_00,FF);
968 /* CUBIC SPLINE TABLE REPULSION */
969 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
970 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
971 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
972 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
973 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
974 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
975 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
976 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
977 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
978 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
979 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
980 Heps = _mm256_mul_ps(vfeps,H);
981 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
982 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
983 fvdw12 = _mm256_mul_ps(c12_00,FF);
984 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
986 fscal = _mm256_add_ps(felec,fvdw);
988 /* Calculate temporary vectorial force */
989 tx = _mm256_mul_ps(fscal,dx00);
990 ty = _mm256_mul_ps(fscal,dy00);
991 tz = _mm256_mul_ps(fscal,dz00);
993 /* Update vectorial force */
994 fix0 = _mm256_add_ps(fix0,tx);
995 fiy0 = _mm256_add_ps(fiy0,ty);
996 fiz0 = _mm256_add_ps(fiz0,tz);
998 fjx0 = _mm256_add_ps(fjx0,tx);
999 fjy0 = _mm256_add_ps(fjy0,ty);
1000 fjz0 = _mm256_add_ps(fjz0,tz);
1002 /**************************
1003 * CALCULATE INTERACTIONS *
1004 **************************/
1006 /* Compute parameters for interactions between i and j atoms */
1007 qq10 = _mm256_mul_ps(iq1,jq0);
1009 /* COULOMB ELECTROSTATICS */
1010 velec = _mm256_mul_ps(qq10,rinv10);
1011 felec = _mm256_mul_ps(velec,rinvsq10);
1015 /* Calculate temporary vectorial force */
1016 tx = _mm256_mul_ps(fscal,dx10);
1017 ty = _mm256_mul_ps(fscal,dy10);
1018 tz = _mm256_mul_ps(fscal,dz10);
1020 /* Update vectorial force */
1021 fix1 = _mm256_add_ps(fix1,tx);
1022 fiy1 = _mm256_add_ps(fiy1,ty);
1023 fiz1 = _mm256_add_ps(fiz1,tz);
1025 fjx0 = _mm256_add_ps(fjx0,tx);
1026 fjy0 = _mm256_add_ps(fjy0,ty);
1027 fjz0 = _mm256_add_ps(fjz0,tz);
1029 /**************************
1030 * CALCULATE INTERACTIONS *
1031 **************************/
1033 /* Compute parameters for interactions between i and j atoms */
1034 qq20 = _mm256_mul_ps(iq2,jq0);
1036 /* COULOMB ELECTROSTATICS */
1037 velec = _mm256_mul_ps(qq20,rinv20);
1038 felec = _mm256_mul_ps(velec,rinvsq20);
1042 /* Calculate temporary vectorial force */
1043 tx = _mm256_mul_ps(fscal,dx20);
1044 ty = _mm256_mul_ps(fscal,dy20);
1045 tz = _mm256_mul_ps(fscal,dz20);
1047 /* Update vectorial force */
1048 fix2 = _mm256_add_ps(fix2,tx);
1049 fiy2 = _mm256_add_ps(fiy2,ty);
1050 fiz2 = _mm256_add_ps(fiz2,tz);
1052 fjx0 = _mm256_add_ps(fjx0,tx);
1053 fjy0 = _mm256_add_ps(fjy0,ty);
1054 fjz0 = _mm256_add_ps(fjz0,tz);
1056 fjptrA = f+j_coord_offsetA;
1057 fjptrB = f+j_coord_offsetB;
1058 fjptrC = f+j_coord_offsetC;
1059 fjptrD = f+j_coord_offsetD;
1060 fjptrE = f+j_coord_offsetE;
1061 fjptrF = f+j_coord_offsetF;
1062 fjptrG = f+j_coord_offsetG;
1063 fjptrH = f+j_coord_offsetH;
1065 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1067 /* Inner loop uses 108 flops */
1070 if(jidx<j_index_end)
1073 /* Get j neighbor index, and coordinate index */
1074 jnrlistA = jjnr[jidx];
1075 jnrlistB = jjnr[jidx+1];
1076 jnrlistC = jjnr[jidx+2];
1077 jnrlistD = jjnr[jidx+3];
1078 jnrlistE = jjnr[jidx+4];
1079 jnrlistF = jjnr[jidx+5];
1080 jnrlistG = jjnr[jidx+6];
1081 jnrlistH = jjnr[jidx+7];
1082 /* Sign of each element will be negative for non-real atoms.
1083 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1084 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1086 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1087 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1089 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1090 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1091 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1092 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1093 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1094 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1095 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1096 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1097 j_coord_offsetA = DIM*jnrA;
1098 j_coord_offsetB = DIM*jnrB;
1099 j_coord_offsetC = DIM*jnrC;
1100 j_coord_offsetD = DIM*jnrD;
1101 j_coord_offsetE = DIM*jnrE;
1102 j_coord_offsetF = DIM*jnrF;
1103 j_coord_offsetG = DIM*jnrG;
1104 j_coord_offsetH = DIM*jnrH;
1106 /* load j atom coordinates */
1107 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1108 x+j_coord_offsetC,x+j_coord_offsetD,
1109 x+j_coord_offsetE,x+j_coord_offsetF,
1110 x+j_coord_offsetG,x+j_coord_offsetH,
1113 /* Calculate displacement vector */
1114 dx00 = _mm256_sub_ps(ix0,jx0);
1115 dy00 = _mm256_sub_ps(iy0,jy0);
1116 dz00 = _mm256_sub_ps(iz0,jz0);
1117 dx10 = _mm256_sub_ps(ix1,jx0);
1118 dy10 = _mm256_sub_ps(iy1,jy0);
1119 dz10 = _mm256_sub_ps(iz1,jz0);
1120 dx20 = _mm256_sub_ps(ix2,jx0);
1121 dy20 = _mm256_sub_ps(iy2,jy0);
1122 dz20 = _mm256_sub_ps(iz2,jz0);
1124 /* Calculate squared distance and things based on it */
1125 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1126 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1127 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1129 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1130 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1131 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1133 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1134 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1135 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1137 /* Load parameters for j particles */
1138 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1139 charge+jnrC+0,charge+jnrD+0,
1140 charge+jnrE+0,charge+jnrF+0,
1141 charge+jnrG+0,charge+jnrH+0);
1142 vdwjidx0A = 2*vdwtype[jnrA+0];
1143 vdwjidx0B = 2*vdwtype[jnrB+0];
1144 vdwjidx0C = 2*vdwtype[jnrC+0];
1145 vdwjidx0D = 2*vdwtype[jnrD+0];
1146 vdwjidx0E = 2*vdwtype[jnrE+0];
1147 vdwjidx0F = 2*vdwtype[jnrF+0];
1148 vdwjidx0G = 2*vdwtype[jnrG+0];
1149 vdwjidx0H = 2*vdwtype[jnrH+0];
1151 fjx0 = _mm256_setzero_ps();
1152 fjy0 = _mm256_setzero_ps();
1153 fjz0 = _mm256_setzero_ps();
1155 /**************************
1156 * CALCULATE INTERACTIONS *
1157 **************************/
1159 r00 = _mm256_mul_ps(rsq00,rinv00);
1160 r00 = _mm256_andnot_ps(dummy_mask,r00);
1162 /* Compute parameters for interactions between i and j atoms */
1163 qq00 = _mm256_mul_ps(iq0,jq0);
1164 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1165 vdwioffsetptr0+vdwjidx0B,
1166 vdwioffsetptr0+vdwjidx0C,
1167 vdwioffsetptr0+vdwjidx0D,
1168 vdwioffsetptr0+vdwjidx0E,
1169 vdwioffsetptr0+vdwjidx0F,
1170 vdwioffsetptr0+vdwjidx0G,
1171 vdwioffsetptr0+vdwjidx0H,
1174 /* Calculate table index by multiplying r with table scale and truncate to integer */
1175 rt = _mm256_mul_ps(r00,vftabscale);
1176 vfitab = _mm256_cvttps_epi32(rt);
1177 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1178 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1179 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1180 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1181 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1182 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1184 /* COULOMB ELECTROSTATICS */
1185 velec = _mm256_mul_ps(qq00,rinv00);
1186 felec = _mm256_mul_ps(velec,rinvsq00);
1188 /* CUBIC SPLINE TABLE DISPERSION */
1189 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1190 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1191 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1192 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1193 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1194 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1195 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1196 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1197 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1198 Heps = _mm256_mul_ps(vfeps,H);
1199 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1200 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1201 fvdw6 = _mm256_mul_ps(c6_00,FF);
1203 /* CUBIC SPLINE TABLE REPULSION */
1204 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1205 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1206 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1207 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1208 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1209 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1210 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1211 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1212 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1213 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1214 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1215 Heps = _mm256_mul_ps(vfeps,H);
1216 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1217 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1218 fvdw12 = _mm256_mul_ps(c12_00,FF);
1219 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1221 fscal = _mm256_add_ps(felec,fvdw);
1223 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1225 /* Calculate temporary vectorial force */
1226 tx = _mm256_mul_ps(fscal,dx00);
1227 ty = _mm256_mul_ps(fscal,dy00);
1228 tz = _mm256_mul_ps(fscal,dz00);
1230 /* Update vectorial force */
1231 fix0 = _mm256_add_ps(fix0,tx);
1232 fiy0 = _mm256_add_ps(fiy0,ty);
1233 fiz0 = _mm256_add_ps(fiz0,tz);
1235 fjx0 = _mm256_add_ps(fjx0,tx);
1236 fjy0 = _mm256_add_ps(fjy0,ty);
1237 fjz0 = _mm256_add_ps(fjz0,tz);
1239 /**************************
1240 * CALCULATE INTERACTIONS *
1241 **************************/
1243 /* Compute parameters for interactions between i and j atoms */
1244 qq10 = _mm256_mul_ps(iq1,jq0);
1246 /* COULOMB ELECTROSTATICS */
1247 velec = _mm256_mul_ps(qq10,rinv10);
1248 felec = _mm256_mul_ps(velec,rinvsq10);
1252 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1254 /* Calculate temporary vectorial force */
1255 tx = _mm256_mul_ps(fscal,dx10);
1256 ty = _mm256_mul_ps(fscal,dy10);
1257 tz = _mm256_mul_ps(fscal,dz10);
1259 /* Update vectorial force */
1260 fix1 = _mm256_add_ps(fix1,tx);
1261 fiy1 = _mm256_add_ps(fiy1,ty);
1262 fiz1 = _mm256_add_ps(fiz1,tz);
1264 fjx0 = _mm256_add_ps(fjx0,tx);
1265 fjy0 = _mm256_add_ps(fjy0,ty);
1266 fjz0 = _mm256_add_ps(fjz0,tz);
1268 /**************************
1269 * CALCULATE INTERACTIONS *
1270 **************************/
1272 /* Compute parameters for interactions between i and j atoms */
1273 qq20 = _mm256_mul_ps(iq2,jq0);
1275 /* COULOMB ELECTROSTATICS */
1276 velec = _mm256_mul_ps(qq20,rinv20);
1277 felec = _mm256_mul_ps(velec,rinvsq20);
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 109 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*109);