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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_VF_avx_256_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
93 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
97 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
100 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
103 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
104 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
106 __m128i vfitab_lo,vfitab_hi;
107 __m128i ifour = _mm_set1_epi32(4);
108 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
110 __m256 dummy_mask,cutoff_mask;
111 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
112 __m256 one = _mm256_set1_ps(1.0);
113 __m256 two = _mm256_set1_ps(2.0);
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = _mm256_set1_ps(fr->epsfac);
126 charge = mdatoms->chargeA;
127 nvdwtype = fr->ntype;
129 vdwtype = mdatoms->typeA;
131 vftab = kernel_data->table_vdw->data;
132 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
134 /* Setup water-specific parameters */
135 inr = nlist->iinr[0];
136 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
137 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
138 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
139 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
141 /* Avoid stupid compiler warnings */
142 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
178 fix0 = _mm256_setzero_ps();
179 fiy0 = _mm256_setzero_ps();
180 fiz0 = _mm256_setzero_ps();
181 fix1 = _mm256_setzero_ps();
182 fiy1 = _mm256_setzero_ps();
183 fiz1 = _mm256_setzero_ps();
184 fix2 = _mm256_setzero_ps();
185 fiy2 = _mm256_setzero_ps();
186 fiz2 = _mm256_setzero_ps();
188 /* Reset potential sums */
189 velecsum = _mm256_setzero_ps();
190 vvdwsum = _mm256_setzero_ps();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
196 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
209 j_coord_offsetE = DIM*jnrE;
210 j_coord_offsetF = DIM*jnrF;
211 j_coord_offsetG = DIM*jnrG;
212 j_coord_offsetH = DIM*jnrH;
214 /* load j atom coordinates */
215 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
216 x+j_coord_offsetC,x+j_coord_offsetD,
217 x+j_coord_offsetE,x+j_coord_offsetF,
218 x+j_coord_offsetG,x+j_coord_offsetH,
221 /* Calculate displacement vector */
222 dx00 = _mm256_sub_ps(ix0,jx0);
223 dy00 = _mm256_sub_ps(iy0,jy0);
224 dz00 = _mm256_sub_ps(iz0,jz0);
225 dx10 = _mm256_sub_ps(ix1,jx0);
226 dy10 = _mm256_sub_ps(iy1,jy0);
227 dz10 = _mm256_sub_ps(iz1,jz0);
228 dx20 = _mm256_sub_ps(ix2,jx0);
229 dy20 = _mm256_sub_ps(iy2,jy0);
230 dz20 = _mm256_sub_ps(iz2,jz0);
232 /* Calculate squared distance and things based on it */
233 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
234 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
235 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
237 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
238 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
239 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
241 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
242 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
243 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
245 /* Load parameters for j particles */
246 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
247 charge+jnrC+0,charge+jnrD+0,
248 charge+jnrE+0,charge+jnrF+0,
249 charge+jnrG+0,charge+jnrH+0);
250 vdwjidx0A = 2*vdwtype[jnrA+0];
251 vdwjidx0B = 2*vdwtype[jnrB+0];
252 vdwjidx0C = 2*vdwtype[jnrC+0];
253 vdwjidx0D = 2*vdwtype[jnrD+0];
254 vdwjidx0E = 2*vdwtype[jnrE+0];
255 vdwjidx0F = 2*vdwtype[jnrF+0];
256 vdwjidx0G = 2*vdwtype[jnrG+0];
257 vdwjidx0H = 2*vdwtype[jnrH+0];
259 fjx0 = _mm256_setzero_ps();
260 fjy0 = _mm256_setzero_ps();
261 fjz0 = _mm256_setzero_ps();
263 /**************************
264 * CALCULATE INTERACTIONS *
265 **************************/
267 r00 = _mm256_mul_ps(rsq00,rinv00);
269 /* Compute parameters for interactions between i and j atoms */
270 qq00 = _mm256_mul_ps(iq0,jq0);
271 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
272 vdwioffsetptr0+vdwjidx0B,
273 vdwioffsetptr0+vdwjidx0C,
274 vdwioffsetptr0+vdwjidx0D,
275 vdwioffsetptr0+vdwjidx0E,
276 vdwioffsetptr0+vdwjidx0F,
277 vdwioffsetptr0+vdwjidx0G,
278 vdwioffsetptr0+vdwjidx0H,
281 /* Calculate table index by multiplying r with table scale and truncate to integer */
282 rt = _mm256_mul_ps(r00,vftabscale);
283 vfitab = _mm256_cvttps_epi32(rt);
284 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
285 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
286 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
287 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
288 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
289 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
291 /* COULOMB ELECTROSTATICS */
292 velec = _mm256_mul_ps(qq00,rinv00);
293 felec = _mm256_mul_ps(velec,rinvsq00);
295 /* CUBIC SPLINE TABLE DISPERSION */
296 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
297 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
298 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
299 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
300 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
301 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
302 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
303 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
304 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
305 Heps = _mm256_mul_ps(vfeps,H);
306 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
307 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
308 vvdw6 = _mm256_mul_ps(c6_00,VV);
309 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
310 fvdw6 = _mm256_mul_ps(c6_00,FF);
312 /* CUBIC SPLINE TABLE REPULSION */
313 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
314 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
315 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
316 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
317 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
318 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
319 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
320 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
321 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
322 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
323 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
324 Heps = _mm256_mul_ps(vfeps,H);
325 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
326 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
327 vvdw12 = _mm256_mul_ps(c12_00,VV);
328 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
329 fvdw12 = _mm256_mul_ps(c12_00,FF);
330 vvdw = _mm256_add_ps(vvdw12,vvdw6);
331 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velecsum = _mm256_add_ps(velecsum,velec);
335 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
337 fscal = _mm256_add_ps(felec,fvdw);
339 /* Calculate temporary vectorial force */
340 tx = _mm256_mul_ps(fscal,dx00);
341 ty = _mm256_mul_ps(fscal,dy00);
342 tz = _mm256_mul_ps(fscal,dz00);
344 /* Update vectorial force */
345 fix0 = _mm256_add_ps(fix0,tx);
346 fiy0 = _mm256_add_ps(fiy0,ty);
347 fiz0 = _mm256_add_ps(fiz0,tz);
349 fjx0 = _mm256_add_ps(fjx0,tx);
350 fjy0 = _mm256_add_ps(fjy0,ty);
351 fjz0 = _mm256_add_ps(fjz0,tz);
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
357 /* Compute parameters for interactions between i and j atoms */
358 qq10 = _mm256_mul_ps(iq1,jq0);
360 /* COULOMB ELECTROSTATICS */
361 velec = _mm256_mul_ps(qq10,rinv10);
362 felec = _mm256_mul_ps(velec,rinvsq10);
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 velecsum = _mm256_add_ps(velecsum,velec);
369 /* Calculate temporary vectorial force */
370 tx = _mm256_mul_ps(fscal,dx10);
371 ty = _mm256_mul_ps(fscal,dy10);
372 tz = _mm256_mul_ps(fscal,dz10);
374 /* Update vectorial force */
375 fix1 = _mm256_add_ps(fix1,tx);
376 fiy1 = _mm256_add_ps(fiy1,ty);
377 fiz1 = _mm256_add_ps(fiz1,tz);
379 fjx0 = _mm256_add_ps(fjx0,tx);
380 fjy0 = _mm256_add_ps(fjy0,ty);
381 fjz0 = _mm256_add_ps(fjz0,tz);
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
387 /* Compute parameters for interactions between i and j atoms */
388 qq20 = _mm256_mul_ps(iq2,jq0);
390 /* COULOMB ELECTROSTATICS */
391 velec = _mm256_mul_ps(qq20,rinv20);
392 felec = _mm256_mul_ps(velec,rinvsq20);
394 /* Update potential sum for this i atom from the interaction with this j atom. */
395 velecsum = _mm256_add_ps(velecsum,velec);
399 /* Calculate temporary vectorial force */
400 tx = _mm256_mul_ps(fscal,dx20);
401 ty = _mm256_mul_ps(fscal,dy20);
402 tz = _mm256_mul_ps(fscal,dz20);
404 /* Update vectorial force */
405 fix2 = _mm256_add_ps(fix2,tx);
406 fiy2 = _mm256_add_ps(fiy2,ty);
407 fiz2 = _mm256_add_ps(fiz2,tz);
409 fjx0 = _mm256_add_ps(fjx0,tx);
410 fjy0 = _mm256_add_ps(fjy0,ty);
411 fjz0 = _mm256_add_ps(fjz0,tz);
413 fjptrA = f+j_coord_offsetA;
414 fjptrB = f+j_coord_offsetB;
415 fjptrC = f+j_coord_offsetC;
416 fjptrD = f+j_coord_offsetD;
417 fjptrE = f+j_coord_offsetE;
418 fjptrF = f+j_coord_offsetF;
419 fjptrG = f+j_coord_offsetG;
420 fjptrH = f+j_coord_offsetH;
422 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
424 /* Inner loop uses 119 flops */
430 /* Get j neighbor index, and coordinate index */
431 jnrlistA = jjnr[jidx];
432 jnrlistB = jjnr[jidx+1];
433 jnrlistC = jjnr[jidx+2];
434 jnrlistD = jjnr[jidx+3];
435 jnrlistE = jjnr[jidx+4];
436 jnrlistF = jjnr[jidx+5];
437 jnrlistG = jjnr[jidx+6];
438 jnrlistH = jjnr[jidx+7];
439 /* Sign of each element will be negative for non-real atoms.
440 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
441 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
443 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
444 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
446 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
447 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
448 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
449 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
450 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
451 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
452 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
453 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
454 j_coord_offsetA = DIM*jnrA;
455 j_coord_offsetB = DIM*jnrB;
456 j_coord_offsetC = DIM*jnrC;
457 j_coord_offsetD = DIM*jnrD;
458 j_coord_offsetE = DIM*jnrE;
459 j_coord_offsetF = DIM*jnrF;
460 j_coord_offsetG = DIM*jnrG;
461 j_coord_offsetH = DIM*jnrH;
463 /* load j atom coordinates */
464 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
465 x+j_coord_offsetC,x+j_coord_offsetD,
466 x+j_coord_offsetE,x+j_coord_offsetF,
467 x+j_coord_offsetG,x+j_coord_offsetH,
470 /* Calculate displacement vector */
471 dx00 = _mm256_sub_ps(ix0,jx0);
472 dy00 = _mm256_sub_ps(iy0,jy0);
473 dz00 = _mm256_sub_ps(iz0,jz0);
474 dx10 = _mm256_sub_ps(ix1,jx0);
475 dy10 = _mm256_sub_ps(iy1,jy0);
476 dz10 = _mm256_sub_ps(iz1,jz0);
477 dx20 = _mm256_sub_ps(ix2,jx0);
478 dy20 = _mm256_sub_ps(iy2,jy0);
479 dz20 = _mm256_sub_ps(iz2,jz0);
481 /* Calculate squared distance and things based on it */
482 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
483 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
484 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
486 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
487 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
488 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
490 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
491 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
492 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
494 /* Load parameters for j particles */
495 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
496 charge+jnrC+0,charge+jnrD+0,
497 charge+jnrE+0,charge+jnrF+0,
498 charge+jnrG+0,charge+jnrH+0);
499 vdwjidx0A = 2*vdwtype[jnrA+0];
500 vdwjidx0B = 2*vdwtype[jnrB+0];
501 vdwjidx0C = 2*vdwtype[jnrC+0];
502 vdwjidx0D = 2*vdwtype[jnrD+0];
503 vdwjidx0E = 2*vdwtype[jnrE+0];
504 vdwjidx0F = 2*vdwtype[jnrF+0];
505 vdwjidx0G = 2*vdwtype[jnrG+0];
506 vdwjidx0H = 2*vdwtype[jnrH+0];
508 fjx0 = _mm256_setzero_ps();
509 fjy0 = _mm256_setzero_ps();
510 fjz0 = _mm256_setzero_ps();
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 r00 = _mm256_mul_ps(rsq00,rinv00);
517 r00 = _mm256_andnot_ps(dummy_mask,r00);
519 /* Compute parameters for interactions between i and j atoms */
520 qq00 = _mm256_mul_ps(iq0,jq0);
521 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
522 vdwioffsetptr0+vdwjidx0B,
523 vdwioffsetptr0+vdwjidx0C,
524 vdwioffsetptr0+vdwjidx0D,
525 vdwioffsetptr0+vdwjidx0E,
526 vdwioffsetptr0+vdwjidx0F,
527 vdwioffsetptr0+vdwjidx0G,
528 vdwioffsetptr0+vdwjidx0H,
531 /* Calculate table index by multiplying r with table scale and truncate to integer */
532 rt = _mm256_mul_ps(r00,vftabscale);
533 vfitab = _mm256_cvttps_epi32(rt);
534 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
535 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
536 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
537 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
538 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
539 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
541 /* COULOMB ELECTROSTATICS */
542 velec = _mm256_mul_ps(qq00,rinv00);
543 felec = _mm256_mul_ps(velec,rinvsq00);
545 /* CUBIC SPLINE TABLE DISPERSION */
546 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
547 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
548 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
549 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
550 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
551 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
552 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
553 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
554 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
555 Heps = _mm256_mul_ps(vfeps,H);
556 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
557 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
558 vvdw6 = _mm256_mul_ps(c6_00,VV);
559 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
560 fvdw6 = _mm256_mul_ps(c6_00,FF);
562 /* CUBIC SPLINE TABLE REPULSION */
563 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
564 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
565 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
566 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
567 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
568 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
569 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
570 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
571 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
572 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
573 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
574 Heps = _mm256_mul_ps(vfeps,H);
575 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
576 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
577 vvdw12 = _mm256_mul_ps(c12_00,VV);
578 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
579 fvdw12 = _mm256_mul_ps(c12_00,FF);
580 vvdw = _mm256_add_ps(vvdw12,vvdw6);
581 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
583 /* Update potential sum for this i atom from the interaction with this j atom. */
584 velec = _mm256_andnot_ps(dummy_mask,velec);
585 velecsum = _mm256_add_ps(velecsum,velec);
586 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
587 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
589 fscal = _mm256_add_ps(felec,fvdw);
591 fscal = _mm256_andnot_ps(dummy_mask,fscal);
593 /* Calculate temporary vectorial force */
594 tx = _mm256_mul_ps(fscal,dx00);
595 ty = _mm256_mul_ps(fscal,dy00);
596 tz = _mm256_mul_ps(fscal,dz00);
598 /* Update vectorial force */
599 fix0 = _mm256_add_ps(fix0,tx);
600 fiy0 = _mm256_add_ps(fiy0,ty);
601 fiz0 = _mm256_add_ps(fiz0,tz);
603 fjx0 = _mm256_add_ps(fjx0,tx);
604 fjy0 = _mm256_add_ps(fjy0,ty);
605 fjz0 = _mm256_add_ps(fjz0,tz);
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
611 /* Compute parameters for interactions between i and j atoms */
612 qq10 = _mm256_mul_ps(iq1,jq0);
614 /* COULOMB ELECTROSTATICS */
615 velec = _mm256_mul_ps(qq10,rinv10);
616 felec = _mm256_mul_ps(velec,rinvsq10);
618 /* Update potential sum for this i atom from the interaction with this j atom. */
619 velec = _mm256_andnot_ps(dummy_mask,velec);
620 velecsum = _mm256_add_ps(velecsum,velec);
624 fscal = _mm256_andnot_ps(dummy_mask,fscal);
626 /* Calculate temporary vectorial force */
627 tx = _mm256_mul_ps(fscal,dx10);
628 ty = _mm256_mul_ps(fscal,dy10);
629 tz = _mm256_mul_ps(fscal,dz10);
631 /* Update vectorial force */
632 fix1 = _mm256_add_ps(fix1,tx);
633 fiy1 = _mm256_add_ps(fiy1,ty);
634 fiz1 = _mm256_add_ps(fiz1,tz);
636 fjx0 = _mm256_add_ps(fjx0,tx);
637 fjy0 = _mm256_add_ps(fjy0,ty);
638 fjz0 = _mm256_add_ps(fjz0,tz);
640 /**************************
641 * CALCULATE INTERACTIONS *
642 **************************/
644 /* Compute parameters for interactions between i and j atoms */
645 qq20 = _mm256_mul_ps(iq2,jq0);
647 /* COULOMB ELECTROSTATICS */
648 velec = _mm256_mul_ps(qq20,rinv20);
649 felec = _mm256_mul_ps(velec,rinvsq20);
651 /* Update potential sum for this i atom from the interaction with this j atom. */
652 velec = _mm256_andnot_ps(dummy_mask,velec);
653 velecsum = _mm256_add_ps(velecsum,velec);
657 fscal = _mm256_andnot_ps(dummy_mask,fscal);
659 /* Calculate temporary vectorial force */
660 tx = _mm256_mul_ps(fscal,dx20);
661 ty = _mm256_mul_ps(fscal,dy20);
662 tz = _mm256_mul_ps(fscal,dz20);
664 /* Update vectorial force */
665 fix2 = _mm256_add_ps(fix2,tx);
666 fiy2 = _mm256_add_ps(fiy2,ty);
667 fiz2 = _mm256_add_ps(fiz2,tz);
669 fjx0 = _mm256_add_ps(fjx0,tx);
670 fjy0 = _mm256_add_ps(fjy0,ty);
671 fjz0 = _mm256_add_ps(fjz0,tz);
673 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
674 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
675 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
676 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
677 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
678 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
679 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
680 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
682 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
684 /* Inner loop uses 120 flops */
687 /* End of innermost loop */
689 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
690 f+i_coord_offset,fshift+i_shift_offset);
693 /* Update potential energies */
694 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
695 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
697 /* Increment number of inner iterations */
698 inneriter += j_index_end - j_index_start;
700 /* Outer loop uses 20 flops */
703 /* Increment number of outer iterations */
706 /* Update outer/inner flops */
708 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*120);
711 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_256_single
712 * Electrostatics interaction: Coulomb
713 * VdW interaction: CubicSplineTable
714 * Geometry: Water3-Particle
715 * Calculate force/pot: Force
718 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_256_single
719 (t_nblist * gmx_restrict nlist,
720 rvec * gmx_restrict xx,
721 rvec * gmx_restrict ff,
722 t_forcerec * gmx_restrict fr,
723 t_mdatoms * gmx_restrict mdatoms,
724 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
725 t_nrnb * gmx_restrict nrnb)
727 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
728 * just 0 for non-waters.
729 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
730 * jnr indices corresponding to data put in the four positions in the SIMD register.
732 int i_shift_offset,i_coord_offset,outeriter,inneriter;
733 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
734 int jnrA,jnrB,jnrC,jnrD;
735 int jnrE,jnrF,jnrG,jnrH;
736 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
737 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
738 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
739 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
740 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
742 real *shiftvec,*fshift,*x,*f;
743 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
745 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
746 real * vdwioffsetptr0;
747 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
748 real * vdwioffsetptr1;
749 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
750 real * vdwioffsetptr2;
751 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
752 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
753 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
754 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
755 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
756 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
757 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
760 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
763 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
764 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
766 __m128i vfitab_lo,vfitab_hi;
767 __m128i ifour = _mm_set1_epi32(4);
768 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
770 __m256 dummy_mask,cutoff_mask;
771 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
772 __m256 one = _mm256_set1_ps(1.0);
773 __m256 two = _mm256_set1_ps(2.0);
779 jindex = nlist->jindex;
781 shiftidx = nlist->shift;
783 shiftvec = fr->shift_vec[0];
784 fshift = fr->fshift[0];
785 facel = _mm256_set1_ps(fr->epsfac);
786 charge = mdatoms->chargeA;
787 nvdwtype = fr->ntype;
789 vdwtype = mdatoms->typeA;
791 vftab = kernel_data->table_vdw->data;
792 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
794 /* Setup water-specific parameters */
795 inr = nlist->iinr[0];
796 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
797 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
798 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
799 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
801 /* Avoid stupid compiler warnings */
802 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
815 for(iidx=0;iidx<4*DIM;iidx++)
820 /* Start outer loop over neighborlists */
821 for(iidx=0; iidx<nri; iidx++)
823 /* Load shift vector for this list */
824 i_shift_offset = DIM*shiftidx[iidx];
826 /* Load limits for loop over neighbors */
827 j_index_start = jindex[iidx];
828 j_index_end = jindex[iidx+1];
830 /* Get outer coordinate index */
832 i_coord_offset = DIM*inr;
834 /* Load i particle coords and add shift vector */
835 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
836 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
838 fix0 = _mm256_setzero_ps();
839 fiy0 = _mm256_setzero_ps();
840 fiz0 = _mm256_setzero_ps();
841 fix1 = _mm256_setzero_ps();
842 fiy1 = _mm256_setzero_ps();
843 fiz1 = _mm256_setzero_ps();
844 fix2 = _mm256_setzero_ps();
845 fiy2 = _mm256_setzero_ps();
846 fiz2 = _mm256_setzero_ps();
848 /* Start inner kernel loop */
849 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
852 /* Get j neighbor index, and coordinate index */
861 j_coord_offsetA = DIM*jnrA;
862 j_coord_offsetB = DIM*jnrB;
863 j_coord_offsetC = DIM*jnrC;
864 j_coord_offsetD = DIM*jnrD;
865 j_coord_offsetE = DIM*jnrE;
866 j_coord_offsetF = DIM*jnrF;
867 j_coord_offsetG = DIM*jnrG;
868 j_coord_offsetH = DIM*jnrH;
870 /* load j atom coordinates */
871 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
872 x+j_coord_offsetC,x+j_coord_offsetD,
873 x+j_coord_offsetE,x+j_coord_offsetF,
874 x+j_coord_offsetG,x+j_coord_offsetH,
877 /* Calculate displacement vector */
878 dx00 = _mm256_sub_ps(ix0,jx0);
879 dy00 = _mm256_sub_ps(iy0,jy0);
880 dz00 = _mm256_sub_ps(iz0,jz0);
881 dx10 = _mm256_sub_ps(ix1,jx0);
882 dy10 = _mm256_sub_ps(iy1,jy0);
883 dz10 = _mm256_sub_ps(iz1,jz0);
884 dx20 = _mm256_sub_ps(ix2,jx0);
885 dy20 = _mm256_sub_ps(iy2,jy0);
886 dz20 = _mm256_sub_ps(iz2,jz0);
888 /* Calculate squared distance and things based on it */
889 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
890 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
891 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
893 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
894 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
895 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
897 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
898 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
899 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
901 /* Load parameters for j particles */
902 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
903 charge+jnrC+0,charge+jnrD+0,
904 charge+jnrE+0,charge+jnrF+0,
905 charge+jnrG+0,charge+jnrH+0);
906 vdwjidx0A = 2*vdwtype[jnrA+0];
907 vdwjidx0B = 2*vdwtype[jnrB+0];
908 vdwjidx0C = 2*vdwtype[jnrC+0];
909 vdwjidx0D = 2*vdwtype[jnrD+0];
910 vdwjidx0E = 2*vdwtype[jnrE+0];
911 vdwjidx0F = 2*vdwtype[jnrF+0];
912 vdwjidx0G = 2*vdwtype[jnrG+0];
913 vdwjidx0H = 2*vdwtype[jnrH+0];
915 fjx0 = _mm256_setzero_ps();
916 fjy0 = _mm256_setzero_ps();
917 fjz0 = _mm256_setzero_ps();
919 /**************************
920 * CALCULATE INTERACTIONS *
921 **************************/
923 r00 = _mm256_mul_ps(rsq00,rinv00);
925 /* Compute parameters for interactions between i and j atoms */
926 qq00 = _mm256_mul_ps(iq0,jq0);
927 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
928 vdwioffsetptr0+vdwjidx0B,
929 vdwioffsetptr0+vdwjidx0C,
930 vdwioffsetptr0+vdwjidx0D,
931 vdwioffsetptr0+vdwjidx0E,
932 vdwioffsetptr0+vdwjidx0F,
933 vdwioffsetptr0+vdwjidx0G,
934 vdwioffsetptr0+vdwjidx0H,
937 /* Calculate table index by multiplying r with table scale and truncate to integer */
938 rt = _mm256_mul_ps(r00,vftabscale);
939 vfitab = _mm256_cvttps_epi32(rt);
940 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
941 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
942 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
943 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
944 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
945 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
947 /* COULOMB ELECTROSTATICS */
948 velec = _mm256_mul_ps(qq00,rinv00);
949 felec = _mm256_mul_ps(velec,rinvsq00);
951 /* CUBIC SPLINE TABLE DISPERSION */
952 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
953 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
954 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
955 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
956 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
957 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
958 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
959 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
960 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
961 Heps = _mm256_mul_ps(vfeps,H);
962 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
963 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
964 fvdw6 = _mm256_mul_ps(c6_00,FF);
966 /* CUBIC SPLINE TABLE REPULSION */
967 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
968 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
969 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
970 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
971 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
972 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
973 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
974 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
975 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
976 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
977 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
978 Heps = _mm256_mul_ps(vfeps,H);
979 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
980 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
981 fvdw12 = _mm256_mul_ps(c12_00,FF);
982 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
984 fscal = _mm256_add_ps(felec,fvdw);
986 /* Calculate temporary vectorial force */
987 tx = _mm256_mul_ps(fscal,dx00);
988 ty = _mm256_mul_ps(fscal,dy00);
989 tz = _mm256_mul_ps(fscal,dz00);
991 /* Update vectorial force */
992 fix0 = _mm256_add_ps(fix0,tx);
993 fiy0 = _mm256_add_ps(fiy0,ty);
994 fiz0 = _mm256_add_ps(fiz0,tz);
996 fjx0 = _mm256_add_ps(fjx0,tx);
997 fjy0 = _mm256_add_ps(fjy0,ty);
998 fjz0 = _mm256_add_ps(fjz0,tz);
1000 /**************************
1001 * CALCULATE INTERACTIONS *
1002 **************************/
1004 /* Compute parameters for interactions between i and j atoms */
1005 qq10 = _mm256_mul_ps(iq1,jq0);
1007 /* COULOMB ELECTROSTATICS */
1008 velec = _mm256_mul_ps(qq10,rinv10);
1009 felec = _mm256_mul_ps(velec,rinvsq10);
1013 /* Calculate temporary vectorial force */
1014 tx = _mm256_mul_ps(fscal,dx10);
1015 ty = _mm256_mul_ps(fscal,dy10);
1016 tz = _mm256_mul_ps(fscal,dz10);
1018 /* Update vectorial force */
1019 fix1 = _mm256_add_ps(fix1,tx);
1020 fiy1 = _mm256_add_ps(fiy1,ty);
1021 fiz1 = _mm256_add_ps(fiz1,tz);
1023 fjx0 = _mm256_add_ps(fjx0,tx);
1024 fjy0 = _mm256_add_ps(fjy0,ty);
1025 fjz0 = _mm256_add_ps(fjz0,tz);
1027 /**************************
1028 * CALCULATE INTERACTIONS *
1029 **************************/
1031 /* Compute parameters for interactions between i and j atoms */
1032 qq20 = _mm256_mul_ps(iq2,jq0);
1034 /* COULOMB ELECTROSTATICS */
1035 velec = _mm256_mul_ps(qq20,rinv20);
1036 felec = _mm256_mul_ps(velec,rinvsq20);
1040 /* Calculate temporary vectorial force */
1041 tx = _mm256_mul_ps(fscal,dx20);
1042 ty = _mm256_mul_ps(fscal,dy20);
1043 tz = _mm256_mul_ps(fscal,dz20);
1045 /* Update vectorial force */
1046 fix2 = _mm256_add_ps(fix2,tx);
1047 fiy2 = _mm256_add_ps(fiy2,ty);
1048 fiz2 = _mm256_add_ps(fiz2,tz);
1050 fjx0 = _mm256_add_ps(fjx0,tx);
1051 fjy0 = _mm256_add_ps(fjy0,ty);
1052 fjz0 = _mm256_add_ps(fjz0,tz);
1054 fjptrA = f+j_coord_offsetA;
1055 fjptrB = f+j_coord_offsetB;
1056 fjptrC = f+j_coord_offsetC;
1057 fjptrD = f+j_coord_offsetD;
1058 fjptrE = f+j_coord_offsetE;
1059 fjptrF = f+j_coord_offsetF;
1060 fjptrG = f+j_coord_offsetG;
1061 fjptrH = f+j_coord_offsetH;
1063 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1065 /* Inner loop uses 108 flops */
1068 if(jidx<j_index_end)
1071 /* Get j neighbor index, and coordinate index */
1072 jnrlistA = jjnr[jidx];
1073 jnrlistB = jjnr[jidx+1];
1074 jnrlistC = jjnr[jidx+2];
1075 jnrlistD = jjnr[jidx+3];
1076 jnrlistE = jjnr[jidx+4];
1077 jnrlistF = jjnr[jidx+5];
1078 jnrlistG = jjnr[jidx+6];
1079 jnrlistH = jjnr[jidx+7];
1080 /* Sign of each element will be negative for non-real atoms.
1081 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1082 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1084 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1085 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1087 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1088 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1089 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1090 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1091 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1092 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1093 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1094 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1095 j_coord_offsetA = DIM*jnrA;
1096 j_coord_offsetB = DIM*jnrB;
1097 j_coord_offsetC = DIM*jnrC;
1098 j_coord_offsetD = DIM*jnrD;
1099 j_coord_offsetE = DIM*jnrE;
1100 j_coord_offsetF = DIM*jnrF;
1101 j_coord_offsetG = DIM*jnrG;
1102 j_coord_offsetH = DIM*jnrH;
1104 /* load j atom coordinates */
1105 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1106 x+j_coord_offsetC,x+j_coord_offsetD,
1107 x+j_coord_offsetE,x+j_coord_offsetF,
1108 x+j_coord_offsetG,x+j_coord_offsetH,
1111 /* Calculate displacement vector */
1112 dx00 = _mm256_sub_ps(ix0,jx0);
1113 dy00 = _mm256_sub_ps(iy0,jy0);
1114 dz00 = _mm256_sub_ps(iz0,jz0);
1115 dx10 = _mm256_sub_ps(ix1,jx0);
1116 dy10 = _mm256_sub_ps(iy1,jy0);
1117 dz10 = _mm256_sub_ps(iz1,jz0);
1118 dx20 = _mm256_sub_ps(ix2,jx0);
1119 dy20 = _mm256_sub_ps(iy2,jy0);
1120 dz20 = _mm256_sub_ps(iz2,jz0);
1122 /* Calculate squared distance and things based on it */
1123 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1124 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1125 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1127 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1128 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1129 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1131 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1132 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1133 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1135 /* Load parameters for j particles */
1136 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1137 charge+jnrC+0,charge+jnrD+0,
1138 charge+jnrE+0,charge+jnrF+0,
1139 charge+jnrG+0,charge+jnrH+0);
1140 vdwjidx0A = 2*vdwtype[jnrA+0];
1141 vdwjidx0B = 2*vdwtype[jnrB+0];
1142 vdwjidx0C = 2*vdwtype[jnrC+0];
1143 vdwjidx0D = 2*vdwtype[jnrD+0];
1144 vdwjidx0E = 2*vdwtype[jnrE+0];
1145 vdwjidx0F = 2*vdwtype[jnrF+0];
1146 vdwjidx0G = 2*vdwtype[jnrG+0];
1147 vdwjidx0H = 2*vdwtype[jnrH+0];
1149 fjx0 = _mm256_setzero_ps();
1150 fjy0 = _mm256_setzero_ps();
1151 fjz0 = _mm256_setzero_ps();
1153 /**************************
1154 * CALCULATE INTERACTIONS *
1155 **************************/
1157 r00 = _mm256_mul_ps(rsq00,rinv00);
1158 r00 = _mm256_andnot_ps(dummy_mask,r00);
1160 /* Compute parameters for interactions between i and j atoms */
1161 qq00 = _mm256_mul_ps(iq0,jq0);
1162 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1163 vdwioffsetptr0+vdwjidx0B,
1164 vdwioffsetptr0+vdwjidx0C,
1165 vdwioffsetptr0+vdwjidx0D,
1166 vdwioffsetptr0+vdwjidx0E,
1167 vdwioffsetptr0+vdwjidx0F,
1168 vdwioffsetptr0+vdwjidx0G,
1169 vdwioffsetptr0+vdwjidx0H,
1172 /* Calculate table index by multiplying r with table scale and truncate to integer */
1173 rt = _mm256_mul_ps(r00,vftabscale);
1174 vfitab = _mm256_cvttps_epi32(rt);
1175 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1176 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1177 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1178 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1179 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1180 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1182 /* COULOMB ELECTROSTATICS */
1183 velec = _mm256_mul_ps(qq00,rinv00);
1184 felec = _mm256_mul_ps(velec,rinvsq00);
1186 /* CUBIC SPLINE TABLE DISPERSION */
1187 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1188 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1189 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1190 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1191 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1192 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1193 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1194 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1195 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1196 Heps = _mm256_mul_ps(vfeps,H);
1197 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1198 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1199 fvdw6 = _mm256_mul_ps(c6_00,FF);
1201 /* CUBIC SPLINE TABLE REPULSION */
1202 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1203 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1204 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1205 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1206 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1207 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1208 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1209 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1210 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1211 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1212 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1213 Heps = _mm256_mul_ps(vfeps,H);
1214 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1215 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1216 fvdw12 = _mm256_mul_ps(c12_00,FF);
1217 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1219 fscal = _mm256_add_ps(felec,fvdw);
1221 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1223 /* Calculate temporary vectorial force */
1224 tx = _mm256_mul_ps(fscal,dx00);
1225 ty = _mm256_mul_ps(fscal,dy00);
1226 tz = _mm256_mul_ps(fscal,dz00);
1228 /* Update vectorial force */
1229 fix0 = _mm256_add_ps(fix0,tx);
1230 fiy0 = _mm256_add_ps(fiy0,ty);
1231 fiz0 = _mm256_add_ps(fiz0,tz);
1233 fjx0 = _mm256_add_ps(fjx0,tx);
1234 fjy0 = _mm256_add_ps(fjy0,ty);
1235 fjz0 = _mm256_add_ps(fjz0,tz);
1237 /**************************
1238 * CALCULATE INTERACTIONS *
1239 **************************/
1241 /* Compute parameters for interactions between i and j atoms */
1242 qq10 = _mm256_mul_ps(iq1,jq0);
1244 /* COULOMB ELECTROSTATICS */
1245 velec = _mm256_mul_ps(qq10,rinv10);
1246 felec = _mm256_mul_ps(velec,rinvsq10);
1250 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1252 /* Calculate temporary vectorial force */
1253 tx = _mm256_mul_ps(fscal,dx10);
1254 ty = _mm256_mul_ps(fscal,dy10);
1255 tz = _mm256_mul_ps(fscal,dz10);
1257 /* Update vectorial force */
1258 fix1 = _mm256_add_ps(fix1,tx);
1259 fiy1 = _mm256_add_ps(fiy1,ty);
1260 fiz1 = _mm256_add_ps(fiz1,tz);
1262 fjx0 = _mm256_add_ps(fjx0,tx);
1263 fjy0 = _mm256_add_ps(fjy0,ty);
1264 fjz0 = _mm256_add_ps(fjz0,tz);
1266 /**************************
1267 * CALCULATE INTERACTIONS *
1268 **************************/
1270 /* Compute parameters for interactions between i and j atoms */
1271 qq20 = _mm256_mul_ps(iq2,jq0);
1273 /* COULOMB ELECTROSTATICS */
1274 velec = _mm256_mul_ps(qq20,rinv20);
1275 felec = _mm256_mul_ps(velec,rinvsq20);
1279 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1281 /* Calculate temporary vectorial force */
1282 tx = _mm256_mul_ps(fscal,dx20);
1283 ty = _mm256_mul_ps(fscal,dy20);
1284 tz = _mm256_mul_ps(fscal,dz20);
1286 /* Update vectorial force */
1287 fix2 = _mm256_add_ps(fix2,tx);
1288 fiy2 = _mm256_add_ps(fiy2,ty);
1289 fiz2 = _mm256_add_ps(fiz2,tz);
1291 fjx0 = _mm256_add_ps(fjx0,tx);
1292 fjy0 = _mm256_add_ps(fjy0,ty);
1293 fjz0 = _mm256_add_ps(fjz0,tz);
1295 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1296 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1297 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1298 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1299 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1300 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1301 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1302 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1304 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1306 /* Inner loop uses 109 flops */
1309 /* End of innermost loop */
1311 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1312 f+i_coord_offset,fshift+i_shift_offset);
1314 /* Increment number of inner iterations */
1315 inneriter += j_index_end - j_index_start;
1317 /* Outer loop uses 18 flops */
1320 /* Increment number of outer iterations */
1323 /* Update outer/inner flops */
1325 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109);