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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_ElecCSTab_VdwLJ_GeomW4P1_VF_avx_256_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_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 real * vdwioffsetptr3;
93 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
100 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
103 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
107 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
109 __m128i vfitab_lo,vfitab_hi;
110 __m128i ifour = _mm_set1_epi32(4);
111 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
113 __m256 dummy_mask,cutoff_mask;
114 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
115 __m256 one = _mm256_set1_ps(1.0);
116 __m256 two = _mm256_set1_ps(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm256_set1_ps(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 vftab = kernel_data->table_elec->data;
135 vftabscale = _mm256_set1_ps(kernel_data->table_elec->scale);
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[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 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
142 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
144 /* Avoid stupid compiler warnings */
145 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
158 for(iidx=0;iidx<4*DIM;iidx++)
163 /* Start outer loop over neighborlists */
164 for(iidx=0; iidx<nri; iidx++)
166 /* Load shift vector for this list */
167 i_shift_offset = DIM*shiftidx[iidx];
169 /* Load limits for loop over neighbors */
170 j_index_start = jindex[iidx];
171 j_index_end = jindex[iidx+1];
173 /* Get outer coordinate index */
175 i_coord_offset = DIM*inr;
177 /* Load i particle coords and add shift vector */
178 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
179 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
181 fix0 = _mm256_setzero_ps();
182 fiy0 = _mm256_setzero_ps();
183 fiz0 = _mm256_setzero_ps();
184 fix1 = _mm256_setzero_ps();
185 fiy1 = _mm256_setzero_ps();
186 fiz1 = _mm256_setzero_ps();
187 fix2 = _mm256_setzero_ps();
188 fiy2 = _mm256_setzero_ps();
189 fiz2 = _mm256_setzero_ps();
190 fix3 = _mm256_setzero_ps();
191 fiy3 = _mm256_setzero_ps();
192 fiz3 = _mm256_setzero_ps();
194 /* Reset potential sums */
195 velecsum = _mm256_setzero_ps();
196 vvdwsum = _mm256_setzero_ps();
198 /* Start inner kernel loop */
199 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
202 /* Get j neighbor index, and coordinate index */
211 j_coord_offsetA = DIM*jnrA;
212 j_coord_offsetB = DIM*jnrB;
213 j_coord_offsetC = DIM*jnrC;
214 j_coord_offsetD = DIM*jnrD;
215 j_coord_offsetE = DIM*jnrE;
216 j_coord_offsetF = DIM*jnrF;
217 j_coord_offsetG = DIM*jnrG;
218 j_coord_offsetH = DIM*jnrH;
220 /* load j atom coordinates */
221 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
222 x+j_coord_offsetC,x+j_coord_offsetD,
223 x+j_coord_offsetE,x+j_coord_offsetF,
224 x+j_coord_offsetG,x+j_coord_offsetH,
227 /* Calculate displacement vector */
228 dx00 = _mm256_sub_ps(ix0,jx0);
229 dy00 = _mm256_sub_ps(iy0,jy0);
230 dz00 = _mm256_sub_ps(iz0,jz0);
231 dx10 = _mm256_sub_ps(ix1,jx0);
232 dy10 = _mm256_sub_ps(iy1,jy0);
233 dz10 = _mm256_sub_ps(iz1,jz0);
234 dx20 = _mm256_sub_ps(ix2,jx0);
235 dy20 = _mm256_sub_ps(iy2,jy0);
236 dz20 = _mm256_sub_ps(iz2,jz0);
237 dx30 = _mm256_sub_ps(ix3,jx0);
238 dy30 = _mm256_sub_ps(iy3,jy0);
239 dz30 = _mm256_sub_ps(iz3,jz0);
241 /* Calculate squared distance and things based on it */
242 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
243 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
244 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
245 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
247 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
248 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
249 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
251 rinvsq00 = gmx_mm256_inv_ps(rsq00);
253 /* Load parameters for j particles */
254 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
255 charge+jnrC+0,charge+jnrD+0,
256 charge+jnrE+0,charge+jnrF+0,
257 charge+jnrG+0,charge+jnrH+0);
258 vdwjidx0A = 2*vdwtype[jnrA+0];
259 vdwjidx0B = 2*vdwtype[jnrB+0];
260 vdwjidx0C = 2*vdwtype[jnrC+0];
261 vdwjidx0D = 2*vdwtype[jnrD+0];
262 vdwjidx0E = 2*vdwtype[jnrE+0];
263 vdwjidx0F = 2*vdwtype[jnrF+0];
264 vdwjidx0G = 2*vdwtype[jnrG+0];
265 vdwjidx0H = 2*vdwtype[jnrH+0];
267 fjx0 = _mm256_setzero_ps();
268 fjy0 = _mm256_setzero_ps();
269 fjz0 = _mm256_setzero_ps();
271 /**************************
272 * CALCULATE INTERACTIONS *
273 **************************/
275 /* Compute parameters for interactions between i and j atoms */
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 /* LENNARD-JONES DISPERSION/REPULSION */
288 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
289 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
290 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
291 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
292 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
299 /* Calculate temporary vectorial force */
300 tx = _mm256_mul_ps(fscal,dx00);
301 ty = _mm256_mul_ps(fscal,dy00);
302 tz = _mm256_mul_ps(fscal,dz00);
304 /* Update vectorial force */
305 fix0 = _mm256_add_ps(fix0,tx);
306 fiy0 = _mm256_add_ps(fiy0,ty);
307 fiz0 = _mm256_add_ps(fiz0,tz);
309 fjx0 = _mm256_add_ps(fjx0,tx);
310 fjy0 = _mm256_add_ps(fjy0,ty);
311 fjz0 = _mm256_add_ps(fjz0,tz);
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 r10 = _mm256_mul_ps(rsq10,rinv10);
319 /* Compute parameters for interactions between i and j atoms */
320 qq10 = _mm256_mul_ps(iq1,jq0);
322 /* Calculate table index by multiplying r with table scale and truncate to integer */
323 rt = _mm256_mul_ps(r10,vftabscale);
324 vfitab = _mm256_cvttps_epi32(rt);
325 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
326 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
327 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
328 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
329 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
330 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
332 /* CUBIC SPLINE TABLE ELECTROSTATICS */
333 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
334 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
335 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
336 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
337 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
338 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
339 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
340 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
341 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
342 Heps = _mm256_mul_ps(vfeps,H);
343 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
344 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
345 velec = _mm256_mul_ps(qq10,VV);
346 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
347 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 velecsum = _mm256_add_ps(velecsum,velec);
354 /* Calculate temporary vectorial force */
355 tx = _mm256_mul_ps(fscal,dx10);
356 ty = _mm256_mul_ps(fscal,dy10);
357 tz = _mm256_mul_ps(fscal,dz10);
359 /* Update vectorial force */
360 fix1 = _mm256_add_ps(fix1,tx);
361 fiy1 = _mm256_add_ps(fiy1,ty);
362 fiz1 = _mm256_add_ps(fiz1,tz);
364 fjx0 = _mm256_add_ps(fjx0,tx);
365 fjy0 = _mm256_add_ps(fjy0,ty);
366 fjz0 = _mm256_add_ps(fjz0,tz);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 r20 = _mm256_mul_ps(rsq20,rinv20);
374 /* Compute parameters for interactions between i and j atoms */
375 qq20 = _mm256_mul_ps(iq2,jq0);
377 /* Calculate table index by multiplying r with table scale and truncate to integer */
378 rt = _mm256_mul_ps(r20,vftabscale);
379 vfitab = _mm256_cvttps_epi32(rt);
380 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
381 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
382 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
383 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
384 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
385 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
387 /* CUBIC SPLINE TABLE ELECTROSTATICS */
388 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
389 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
390 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
391 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
392 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
393 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
394 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
395 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
396 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
397 Heps = _mm256_mul_ps(vfeps,H);
398 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
399 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
400 velec = _mm256_mul_ps(qq20,VV);
401 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
402 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
404 /* Update potential sum for this i atom from the interaction with this j atom. */
405 velecsum = _mm256_add_ps(velecsum,velec);
409 /* Calculate temporary vectorial force */
410 tx = _mm256_mul_ps(fscal,dx20);
411 ty = _mm256_mul_ps(fscal,dy20);
412 tz = _mm256_mul_ps(fscal,dz20);
414 /* Update vectorial force */
415 fix2 = _mm256_add_ps(fix2,tx);
416 fiy2 = _mm256_add_ps(fiy2,ty);
417 fiz2 = _mm256_add_ps(fiz2,tz);
419 fjx0 = _mm256_add_ps(fjx0,tx);
420 fjy0 = _mm256_add_ps(fjy0,ty);
421 fjz0 = _mm256_add_ps(fjz0,tz);
423 /**************************
424 * CALCULATE INTERACTIONS *
425 **************************/
427 r30 = _mm256_mul_ps(rsq30,rinv30);
429 /* Compute parameters for interactions between i and j atoms */
430 qq30 = _mm256_mul_ps(iq3,jq0);
432 /* Calculate table index by multiplying r with table scale and truncate to integer */
433 rt = _mm256_mul_ps(r30,vftabscale);
434 vfitab = _mm256_cvttps_epi32(rt);
435 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
436 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
437 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
438 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
439 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
440 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
442 /* CUBIC SPLINE TABLE ELECTROSTATICS */
443 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
444 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
445 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
446 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
447 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
448 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
449 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
450 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
451 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
452 Heps = _mm256_mul_ps(vfeps,H);
453 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
454 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
455 velec = _mm256_mul_ps(qq30,VV);
456 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
457 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
459 /* Update potential sum for this i atom from the interaction with this j atom. */
460 velecsum = _mm256_add_ps(velecsum,velec);
464 /* Calculate temporary vectorial force */
465 tx = _mm256_mul_ps(fscal,dx30);
466 ty = _mm256_mul_ps(fscal,dy30);
467 tz = _mm256_mul_ps(fscal,dz30);
469 /* Update vectorial force */
470 fix3 = _mm256_add_ps(fix3,tx);
471 fiy3 = _mm256_add_ps(fiy3,ty);
472 fiz3 = _mm256_add_ps(fiz3,tz);
474 fjx0 = _mm256_add_ps(fjx0,tx);
475 fjy0 = _mm256_add_ps(fjy0,ty);
476 fjz0 = _mm256_add_ps(fjz0,tz);
478 fjptrA = f+j_coord_offsetA;
479 fjptrB = f+j_coord_offsetB;
480 fjptrC = f+j_coord_offsetC;
481 fjptrD = f+j_coord_offsetD;
482 fjptrE = f+j_coord_offsetE;
483 fjptrF = f+j_coord_offsetF;
484 fjptrG = f+j_coord_offsetG;
485 fjptrH = f+j_coord_offsetH;
487 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
489 /* Inner loop uses 164 flops */
495 /* Get j neighbor index, and coordinate index */
496 jnrlistA = jjnr[jidx];
497 jnrlistB = jjnr[jidx+1];
498 jnrlistC = jjnr[jidx+2];
499 jnrlistD = jjnr[jidx+3];
500 jnrlistE = jjnr[jidx+4];
501 jnrlistF = jjnr[jidx+5];
502 jnrlistG = jjnr[jidx+6];
503 jnrlistH = jjnr[jidx+7];
504 /* Sign of each element will be negative for non-real atoms.
505 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
506 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
508 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
509 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
511 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
512 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
513 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
514 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
515 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
516 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
517 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
518 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
519 j_coord_offsetA = DIM*jnrA;
520 j_coord_offsetB = DIM*jnrB;
521 j_coord_offsetC = DIM*jnrC;
522 j_coord_offsetD = DIM*jnrD;
523 j_coord_offsetE = DIM*jnrE;
524 j_coord_offsetF = DIM*jnrF;
525 j_coord_offsetG = DIM*jnrG;
526 j_coord_offsetH = DIM*jnrH;
528 /* load j atom coordinates */
529 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
530 x+j_coord_offsetC,x+j_coord_offsetD,
531 x+j_coord_offsetE,x+j_coord_offsetF,
532 x+j_coord_offsetG,x+j_coord_offsetH,
535 /* Calculate displacement vector */
536 dx00 = _mm256_sub_ps(ix0,jx0);
537 dy00 = _mm256_sub_ps(iy0,jy0);
538 dz00 = _mm256_sub_ps(iz0,jz0);
539 dx10 = _mm256_sub_ps(ix1,jx0);
540 dy10 = _mm256_sub_ps(iy1,jy0);
541 dz10 = _mm256_sub_ps(iz1,jz0);
542 dx20 = _mm256_sub_ps(ix2,jx0);
543 dy20 = _mm256_sub_ps(iy2,jy0);
544 dz20 = _mm256_sub_ps(iz2,jz0);
545 dx30 = _mm256_sub_ps(ix3,jx0);
546 dy30 = _mm256_sub_ps(iy3,jy0);
547 dz30 = _mm256_sub_ps(iz3,jz0);
549 /* Calculate squared distance and things based on it */
550 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
551 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
552 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
553 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
555 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
556 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
557 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
559 rinvsq00 = gmx_mm256_inv_ps(rsq00);
561 /* Load parameters for j particles */
562 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
563 charge+jnrC+0,charge+jnrD+0,
564 charge+jnrE+0,charge+jnrF+0,
565 charge+jnrG+0,charge+jnrH+0);
566 vdwjidx0A = 2*vdwtype[jnrA+0];
567 vdwjidx0B = 2*vdwtype[jnrB+0];
568 vdwjidx0C = 2*vdwtype[jnrC+0];
569 vdwjidx0D = 2*vdwtype[jnrD+0];
570 vdwjidx0E = 2*vdwtype[jnrE+0];
571 vdwjidx0F = 2*vdwtype[jnrF+0];
572 vdwjidx0G = 2*vdwtype[jnrG+0];
573 vdwjidx0H = 2*vdwtype[jnrH+0];
575 fjx0 = _mm256_setzero_ps();
576 fjy0 = _mm256_setzero_ps();
577 fjz0 = _mm256_setzero_ps();
579 /**************************
580 * CALCULATE INTERACTIONS *
581 **************************/
583 /* Compute parameters for interactions between i and j atoms */
584 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
585 vdwioffsetptr0+vdwjidx0B,
586 vdwioffsetptr0+vdwjidx0C,
587 vdwioffsetptr0+vdwjidx0D,
588 vdwioffsetptr0+vdwjidx0E,
589 vdwioffsetptr0+vdwjidx0F,
590 vdwioffsetptr0+vdwjidx0G,
591 vdwioffsetptr0+vdwjidx0H,
594 /* LENNARD-JONES DISPERSION/REPULSION */
596 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
597 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
598 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
599 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
600 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
602 /* Update potential sum for this i atom from the interaction with this j atom. */
603 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
604 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
608 fscal = _mm256_andnot_ps(dummy_mask,fscal);
610 /* Calculate temporary vectorial force */
611 tx = _mm256_mul_ps(fscal,dx00);
612 ty = _mm256_mul_ps(fscal,dy00);
613 tz = _mm256_mul_ps(fscal,dz00);
615 /* Update vectorial force */
616 fix0 = _mm256_add_ps(fix0,tx);
617 fiy0 = _mm256_add_ps(fiy0,ty);
618 fiz0 = _mm256_add_ps(fiz0,tz);
620 fjx0 = _mm256_add_ps(fjx0,tx);
621 fjy0 = _mm256_add_ps(fjy0,ty);
622 fjz0 = _mm256_add_ps(fjz0,tz);
624 /**************************
625 * CALCULATE INTERACTIONS *
626 **************************/
628 r10 = _mm256_mul_ps(rsq10,rinv10);
629 r10 = _mm256_andnot_ps(dummy_mask,r10);
631 /* Compute parameters for interactions between i and j atoms */
632 qq10 = _mm256_mul_ps(iq1,jq0);
634 /* Calculate table index by multiplying r with table scale and truncate to integer */
635 rt = _mm256_mul_ps(r10,vftabscale);
636 vfitab = _mm256_cvttps_epi32(rt);
637 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
638 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
639 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
640 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
641 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
642 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
644 /* CUBIC SPLINE TABLE ELECTROSTATICS */
645 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
646 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
647 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
648 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
649 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
650 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
651 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
652 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
653 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
654 Heps = _mm256_mul_ps(vfeps,H);
655 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
656 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
657 velec = _mm256_mul_ps(qq10,VV);
658 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
659 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
661 /* Update potential sum for this i atom from the interaction with this j atom. */
662 velec = _mm256_andnot_ps(dummy_mask,velec);
663 velecsum = _mm256_add_ps(velecsum,velec);
667 fscal = _mm256_andnot_ps(dummy_mask,fscal);
669 /* Calculate temporary vectorial force */
670 tx = _mm256_mul_ps(fscal,dx10);
671 ty = _mm256_mul_ps(fscal,dy10);
672 tz = _mm256_mul_ps(fscal,dz10);
674 /* Update vectorial force */
675 fix1 = _mm256_add_ps(fix1,tx);
676 fiy1 = _mm256_add_ps(fiy1,ty);
677 fiz1 = _mm256_add_ps(fiz1,tz);
679 fjx0 = _mm256_add_ps(fjx0,tx);
680 fjy0 = _mm256_add_ps(fjy0,ty);
681 fjz0 = _mm256_add_ps(fjz0,tz);
683 /**************************
684 * CALCULATE INTERACTIONS *
685 **************************/
687 r20 = _mm256_mul_ps(rsq20,rinv20);
688 r20 = _mm256_andnot_ps(dummy_mask,r20);
690 /* Compute parameters for interactions between i and j atoms */
691 qq20 = _mm256_mul_ps(iq2,jq0);
693 /* Calculate table index by multiplying r with table scale and truncate to integer */
694 rt = _mm256_mul_ps(r20,vftabscale);
695 vfitab = _mm256_cvttps_epi32(rt);
696 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
697 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
698 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
699 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
700 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
701 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
703 /* CUBIC SPLINE TABLE ELECTROSTATICS */
704 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
705 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
706 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
707 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
708 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
709 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
710 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
711 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
712 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
713 Heps = _mm256_mul_ps(vfeps,H);
714 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
715 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
716 velec = _mm256_mul_ps(qq20,VV);
717 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
718 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
720 /* Update potential sum for this i atom from the interaction with this j atom. */
721 velec = _mm256_andnot_ps(dummy_mask,velec);
722 velecsum = _mm256_add_ps(velecsum,velec);
726 fscal = _mm256_andnot_ps(dummy_mask,fscal);
728 /* Calculate temporary vectorial force */
729 tx = _mm256_mul_ps(fscal,dx20);
730 ty = _mm256_mul_ps(fscal,dy20);
731 tz = _mm256_mul_ps(fscal,dz20);
733 /* Update vectorial force */
734 fix2 = _mm256_add_ps(fix2,tx);
735 fiy2 = _mm256_add_ps(fiy2,ty);
736 fiz2 = _mm256_add_ps(fiz2,tz);
738 fjx0 = _mm256_add_ps(fjx0,tx);
739 fjy0 = _mm256_add_ps(fjy0,ty);
740 fjz0 = _mm256_add_ps(fjz0,tz);
742 /**************************
743 * CALCULATE INTERACTIONS *
744 **************************/
746 r30 = _mm256_mul_ps(rsq30,rinv30);
747 r30 = _mm256_andnot_ps(dummy_mask,r30);
749 /* Compute parameters for interactions between i and j atoms */
750 qq30 = _mm256_mul_ps(iq3,jq0);
752 /* Calculate table index by multiplying r with table scale and truncate to integer */
753 rt = _mm256_mul_ps(r30,vftabscale);
754 vfitab = _mm256_cvttps_epi32(rt);
755 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
756 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
757 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
758 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
759 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
760 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
762 /* CUBIC SPLINE TABLE ELECTROSTATICS */
763 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
764 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
765 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
766 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
767 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
768 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
769 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
770 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
771 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
772 Heps = _mm256_mul_ps(vfeps,H);
773 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
774 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
775 velec = _mm256_mul_ps(qq30,VV);
776 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
777 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
779 /* Update potential sum for this i atom from the interaction with this j atom. */
780 velec = _mm256_andnot_ps(dummy_mask,velec);
781 velecsum = _mm256_add_ps(velecsum,velec);
785 fscal = _mm256_andnot_ps(dummy_mask,fscal);
787 /* Calculate temporary vectorial force */
788 tx = _mm256_mul_ps(fscal,dx30);
789 ty = _mm256_mul_ps(fscal,dy30);
790 tz = _mm256_mul_ps(fscal,dz30);
792 /* Update vectorial force */
793 fix3 = _mm256_add_ps(fix3,tx);
794 fiy3 = _mm256_add_ps(fiy3,ty);
795 fiz3 = _mm256_add_ps(fiz3,tz);
797 fjx0 = _mm256_add_ps(fjx0,tx);
798 fjy0 = _mm256_add_ps(fjy0,ty);
799 fjz0 = _mm256_add_ps(fjz0,tz);
801 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
802 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
803 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
804 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
805 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
806 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
807 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
808 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
810 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
812 /* Inner loop uses 167 flops */
815 /* End of innermost loop */
817 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
818 f+i_coord_offset,fshift+i_shift_offset);
821 /* Update potential energies */
822 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
823 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
825 /* Increment number of inner iterations */
826 inneriter += j_index_end - j_index_start;
828 /* Outer loop uses 26 flops */
831 /* Increment number of outer iterations */
834 /* Update outer/inner flops */
836 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*167);
839 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_avx_256_single
840 * Electrostatics interaction: CubicSplineTable
841 * VdW interaction: LennardJones
842 * Geometry: Water4-Particle
843 * Calculate force/pot: Force
846 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_avx_256_single
847 (t_nblist * gmx_restrict nlist,
848 rvec * gmx_restrict xx,
849 rvec * gmx_restrict ff,
850 t_forcerec * gmx_restrict fr,
851 t_mdatoms * gmx_restrict mdatoms,
852 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
853 t_nrnb * gmx_restrict nrnb)
855 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
856 * just 0 for non-waters.
857 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
858 * jnr indices corresponding to data put in the four positions in the SIMD register.
860 int i_shift_offset,i_coord_offset,outeriter,inneriter;
861 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
862 int jnrA,jnrB,jnrC,jnrD;
863 int jnrE,jnrF,jnrG,jnrH;
864 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
865 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
866 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
867 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
868 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
870 real *shiftvec,*fshift,*x,*f;
871 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
873 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
874 real * vdwioffsetptr0;
875 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
876 real * vdwioffsetptr1;
877 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
878 real * vdwioffsetptr2;
879 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
880 real * vdwioffsetptr3;
881 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
882 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
883 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
884 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
885 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
886 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
887 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
888 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
891 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
894 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
895 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
897 __m128i vfitab_lo,vfitab_hi;
898 __m128i ifour = _mm_set1_epi32(4);
899 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
901 __m256 dummy_mask,cutoff_mask;
902 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
903 __m256 one = _mm256_set1_ps(1.0);
904 __m256 two = _mm256_set1_ps(2.0);
910 jindex = nlist->jindex;
912 shiftidx = nlist->shift;
914 shiftvec = fr->shift_vec[0];
915 fshift = fr->fshift[0];
916 facel = _mm256_set1_ps(fr->epsfac);
917 charge = mdatoms->chargeA;
918 nvdwtype = fr->ntype;
920 vdwtype = mdatoms->typeA;
922 vftab = kernel_data->table_elec->data;
923 vftabscale = _mm256_set1_ps(kernel_data->table_elec->scale);
925 /* Setup water-specific parameters */
926 inr = nlist->iinr[0];
927 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
928 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
929 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
930 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
932 /* Avoid stupid compiler warnings */
933 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
946 for(iidx=0;iidx<4*DIM;iidx++)
951 /* Start outer loop over neighborlists */
952 for(iidx=0; iidx<nri; iidx++)
954 /* Load shift vector for this list */
955 i_shift_offset = DIM*shiftidx[iidx];
957 /* Load limits for loop over neighbors */
958 j_index_start = jindex[iidx];
959 j_index_end = jindex[iidx+1];
961 /* Get outer coordinate index */
963 i_coord_offset = DIM*inr;
965 /* Load i particle coords and add shift vector */
966 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
967 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
969 fix0 = _mm256_setzero_ps();
970 fiy0 = _mm256_setzero_ps();
971 fiz0 = _mm256_setzero_ps();
972 fix1 = _mm256_setzero_ps();
973 fiy1 = _mm256_setzero_ps();
974 fiz1 = _mm256_setzero_ps();
975 fix2 = _mm256_setzero_ps();
976 fiy2 = _mm256_setzero_ps();
977 fiz2 = _mm256_setzero_ps();
978 fix3 = _mm256_setzero_ps();
979 fiy3 = _mm256_setzero_ps();
980 fiz3 = _mm256_setzero_ps();
982 /* Start inner kernel loop */
983 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
986 /* Get j neighbor index, and coordinate index */
995 j_coord_offsetA = DIM*jnrA;
996 j_coord_offsetB = DIM*jnrB;
997 j_coord_offsetC = DIM*jnrC;
998 j_coord_offsetD = DIM*jnrD;
999 j_coord_offsetE = DIM*jnrE;
1000 j_coord_offsetF = DIM*jnrF;
1001 j_coord_offsetG = DIM*jnrG;
1002 j_coord_offsetH = DIM*jnrH;
1004 /* load j atom coordinates */
1005 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1006 x+j_coord_offsetC,x+j_coord_offsetD,
1007 x+j_coord_offsetE,x+j_coord_offsetF,
1008 x+j_coord_offsetG,x+j_coord_offsetH,
1011 /* Calculate displacement vector */
1012 dx00 = _mm256_sub_ps(ix0,jx0);
1013 dy00 = _mm256_sub_ps(iy0,jy0);
1014 dz00 = _mm256_sub_ps(iz0,jz0);
1015 dx10 = _mm256_sub_ps(ix1,jx0);
1016 dy10 = _mm256_sub_ps(iy1,jy0);
1017 dz10 = _mm256_sub_ps(iz1,jz0);
1018 dx20 = _mm256_sub_ps(ix2,jx0);
1019 dy20 = _mm256_sub_ps(iy2,jy0);
1020 dz20 = _mm256_sub_ps(iz2,jz0);
1021 dx30 = _mm256_sub_ps(ix3,jx0);
1022 dy30 = _mm256_sub_ps(iy3,jy0);
1023 dz30 = _mm256_sub_ps(iz3,jz0);
1025 /* Calculate squared distance and things based on it */
1026 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1027 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1028 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1029 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1031 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1032 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1033 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1035 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1037 /* Load parameters for j particles */
1038 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1039 charge+jnrC+0,charge+jnrD+0,
1040 charge+jnrE+0,charge+jnrF+0,
1041 charge+jnrG+0,charge+jnrH+0);
1042 vdwjidx0A = 2*vdwtype[jnrA+0];
1043 vdwjidx0B = 2*vdwtype[jnrB+0];
1044 vdwjidx0C = 2*vdwtype[jnrC+0];
1045 vdwjidx0D = 2*vdwtype[jnrD+0];
1046 vdwjidx0E = 2*vdwtype[jnrE+0];
1047 vdwjidx0F = 2*vdwtype[jnrF+0];
1048 vdwjidx0G = 2*vdwtype[jnrG+0];
1049 vdwjidx0H = 2*vdwtype[jnrH+0];
1051 fjx0 = _mm256_setzero_ps();
1052 fjy0 = _mm256_setzero_ps();
1053 fjz0 = _mm256_setzero_ps();
1055 /**************************
1056 * CALCULATE INTERACTIONS *
1057 **************************/
1059 /* Compute parameters for interactions between i and j atoms */
1060 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1061 vdwioffsetptr0+vdwjidx0B,
1062 vdwioffsetptr0+vdwjidx0C,
1063 vdwioffsetptr0+vdwjidx0D,
1064 vdwioffsetptr0+vdwjidx0E,
1065 vdwioffsetptr0+vdwjidx0F,
1066 vdwioffsetptr0+vdwjidx0G,
1067 vdwioffsetptr0+vdwjidx0H,
1070 /* LENNARD-JONES DISPERSION/REPULSION */
1072 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1073 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1077 /* Calculate temporary vectorial force */
1078 tx = _mm256_mul_ps(fscal,dx00);
1079 ty = _mm256_mul_ps(fscal,dy00);
1080 tz = _mm256_mul_ps(fscal,dz00);
1082 /* Update vectorial force */
1083 fix0 = _mm256_add_ps(fix0,tx);
1084 fiy0 = _mm256_add_ps(fiy0,ty);
1085 fiz0 = _mm256_add_ps(fiz0,tz);
1087 fjx0 = _mm256_add_ps(fjx0,tx);
1088 fjy0 = _mm256_add_ps(fjy0,ty);
1089 fjz0 = _mm256_add_ps(fjz0,tz);
1091 /**************************
1092 * CALCULATE INTERACTIONS *
1093 **************************/
1095 r10 = _mm256_mul_ps(rsq10,rinv10);
1097 /* Compute parameters for interactions between i and j atoms */
1098 qq10 = _mm256_mul_ps(iq1,jq0);
1100 /* Calculate table index by multiplying r with table scale and truncate to integer */
1101 rt = _mm256_mul_ps(r10,vftabscale);
1102 vfitab = _mm256_cvttps_epi32(rt);
1103 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1104 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1105 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1106 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1107 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1108 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1110 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1111 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1112 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1113 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1114 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1115 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1116 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1117 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1118 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1119 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1120 Heps = _mm256_mul_ps(vfeps,H);
1121 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1122 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1123 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1127 /* Calculate temporary vectorial force */
1128 tx = _mm256_mul_ps(fscal,dx10);
1129 ty = _mm256_mul_ps(fscal,dy10);
1130 tz = _mm256_mul_ps(fscal,dz10);
1132 /* Update vectorial force */
1133 fix1 = _mm256_add_ps(fix1,tx);
1134 fiy1 = _mm256_add_ps(fiy1,ty);
1135 fiz1 = _mm256_add_ps(fiz1,tz);
1137 fjx0 = _mm256_add_ps(fjx0,tx);
1138 fjy0 = _mm256_add_ps(fjy0,ty);
1139 fjz0 = _mm256_add_ps(fjz0,tz);
1141 /**************************
1142 * CALCULATE INTERACTIONS *
1143 **************************/
1145 r20 = _mm256_mul_ps(rsq20,rinv20);
1147 /* Compute parameters for interactions between i and j atoms */
1148 qq20 = _mm256_mul_ps(iq2,jq0);
1150 /* Calculate table index by multiplying r with table scale and truncate to integer */
1151 rt = _mm256_mul_ps(r20,vftabscale);
1152 vfitab = _mm256_cvttps_epi32(rt);
1153 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1154 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1155 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1156 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1157 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1158 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1160 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1161 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1162 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1163 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1164 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1165 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1166 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1167 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1168 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1169 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1170 Heps = _mm256_mul_ps(vfeps,H);
1171 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1172 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1173 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1177 /* Calculate temporary vectorial force */
1178 tx = _mm256_mul_ps(fscal,dx20);
1179 ty = _mm256_mul_ps(fscal,dy20);
1180 tz = _mm256_mul_ps(fscal,dz20);
1182 /* Update vectorial force */
1183 fix2 = _mm256_add_ps(fix2,tx);
1184 fiy2 = _mm256_add_ps(fiy2,ty);
1185 fiz2 = _mm256_add_ps(fiz2,tz);
1187 fjx0 = _mm256_add_ps(fjx0,tx);
1188 fjy0 = _mm256_add_ps(fjy0,ty);
1189 fjz0 = _mm256_add_ps(fjz0,tz);
1191 /**************************
1192 * CALCULATE INTERACTIONS *
1193 **************************/
1195 r30 = _mm256_mul_ps(rsq30,rinv30);
1197 /* Compute parameters for interactions between i and j atoms */
1198 qq30 = _mm256_mul_ps(iq3,jq0);
1200 /* Calculate table index by multiplying r with table scale and truncate to integer */
1201 rt = _mm256_mul_ps(r30,vftabscale);
1202 vfitab = _mm256_cvttps_epi32(rt);
1203 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1204 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1205 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1206 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1207 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1208 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1210 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1211 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1212 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1213 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1214 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1215 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1216 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1217 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1218 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1219 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1220 Heps = _mm256_mul_ps(vfeps,H);
1221 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1222 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1223 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
1227 /* Calculate temporary vectorial force */
1228 tx = _mm256_mul_ps(fscal,dx30);
1229 ty = _mm256_mul_ps(fscal,dy30);
1230 tz = _mm256_mul_ps(fscal,dz30);
1232 /* Update vectorial force */
1233 fix3 = _mm256_add_ps(fix3,tx);
1234 fiy3 = _mm256_add_ps(fiy3,ty);
1235 fiz3 = _mm256_add_ps(fiz3,tz);
1237 fjx0 = _mm256_add_ps(fjx0,tx);
1238 fjy0 = _mm256_add_ps(fjy0,ty);
1239 fjz0 = _mm256_add_ps(fjz0,tz);
1241 fjptrA = f+j_coord_offsetA;
1242 fjptrB = f+j_coord_offsetB;
1243 fjptrC = f+j_coord_offsetC;
1244 fjptrD = f+j_coord_offsetD;
1245 fjptrE = f+j_coord_offsetE;
1246 fjptrF = f+j_coord_offsetF;
1247 fjptrG = f+j_coord_offsetG;
1248 fjptrH = f+j_coord_offsetH;
1250 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1252 /* Inner loop uses 147 flops */
1255 if(jidx<j_index_end)
1258 /* Get j neighbor index, and coordinate index */
1259 jnrlistA = jjnr[jidx];
1260 jnrlistB = jjnr[jidx+1];
1261 jnrlistC = jjnr[jidx+2];
1262 jnrlistD = jjnr[jidx+3];
1263 jnrlistE = jjnr[jidx+4];
1264 jnrlistF = jjnr[jidx+5];
1265 jnrlistG = jjnr[jidx+6];
1266 jnrlistH = jjnr[jidx+7];
1267 /* Sign of each element will be negative for non-real atoms.
1268 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1269 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1271 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1272 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1274 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1275 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1276 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1277 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1278 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1279 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1280 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1281 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1282 j_coord_offsetA = DIM*jnrA;
1283 j_coord_offsetB = DIM*jnrB;
1284 j_coord_offsetC = DIM*jnrC;
1285 j_coord_offsetD = DIM*jnrD;
1286 j_coord_offsetE = DIM*jnrE;
1287 j_coord_offsetF = DIM*jnrF;
1288 j_coord_offsetG = DIM*jnrG;
1289 j_coord_offsetH = DIM*jnrH;
1291 /* load j atom coordinates */
1292 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1293 x+j_coord_offsetC,x+j_coord_offsetD,
1294 x+j_coord_offsetE,x+j_coord_offsetF,
1295 x+j_coord_offsetG,x+j_coord_offsetH,
1298 /* Calculate displacement vector */
1299 dx00 = _mm256_sub_ps(ix0,jx0);
1300 dy00 = _mm256_sub_ps(iy0,jy0);
1301 dz00 = _mm256_sub_ps(iz0,jz0);
1302 dx10 = _mm256_sub_ps(ix1,jx0);
1303 dy10 = _mm256_sub_ps(iy1,jy0);
1304 dz10 = _mm256_sub_ps(iz1,jz0);
1305 dx20 = _mm256_sub_ps(ix2,jx0);
1306 dy20 = _mm256_sub_ps(iy2,jy0);
1307 dz20 = _mm256_sub_ps(iz2,jz0);
1308 dx30 = _mm256_sub_ps(ix3,jx0);
1309 dy30 = _mm256_sub_ps(iy3,jy0);
1310 dz30 = _mm256_sub_ps(iz3,jz0);
1312 /* Calculate squared distance and things based on it */
1313 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1314 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1315 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1316 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1318 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1319 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1320 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1322 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1324 /* Load parameters for j particles */
1325 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1326 charge+jnrC+0,charge+jnrD+0,
1327 charge+jnrE+0,charge+jnrF+0,
1328 charge+jnrG+0,charge+jnrH+0);
1329 vdwjidx0A = 2*vdwtype[jnrA+0];
1330 vdwjidx0B = 2*vdwtype[jnrB+0];
1331 vdwjidx0C = 2*vdwtype[jnrC+0];
1332 vdwjidx0D = 2*vdwtype[jnrD+0];
1333 vdwjidx0E = 2*vdwtype[jnrE+0];
1334 vdwjidx0F = 2*vdwtype[jnrF+0];
1335 vdwjidx0G = 2*vdwtype[jnrG+0];
1336 vdwjidx0H = 2*vdwtype[jnrH+0];
1338 fjx0 = _mm256_setzero_ps();
1339 fjy0 = _mm256_setzero_ps();
1340 fjz0 = _mm256_setzero_ps();
1342 /**************************
1343 * CALCULATE INTERACTIONS *
1344 **************************/
1346 /* Compute parameters for interactions between i and j atoms */
1347 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1348 vdwioffsetptr0+vdwjidx0B,
1349 vdwioffsetptr0+vdwjidx0C,
1350 vdwioffsetptr0+vdwjidx0D,
1351 vdwioffsetptr0+vdwjidx0E,
1352 vdwioffsetptr0+vdwjidx0F,
1353 vdwioffsetptr0+vdwjidx0G,
1354 vdwioffsetptr0+vdwjidx0H,
1357 /* LENNARD-JONES DISPERSION/REPULSION */
1359 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1360 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1364 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1366 /* Calculate temporary vectorial force */
1367 tx = _mm256_mul_ps(fscal,dx00);
1368 ty = _mm256_mul_ps(fscal,dy00);
1369 tz = _mm256_mul_ps(fscal,dz00);
1371 /* Update vectorial force */
1372 fix0 = _mm256_add_ps(fix0,tx);
1373 fiy0 = _mm256_add_ps(fiy0,ty);
1374 fiz0 = _mm256_add_ps(fiz0,tz);
1376 fjx0 = _mm256_add_ps(fjx0,tx);
1377 fjy0 = _mm256_add_ps(fjy0,ty);
1378 fjz0 = _mm256_add_ps(fjz0,tz);
1380 /**************************
1381 * CALCULATE INTERACTIONS *
1382 **************************/
1384 r10 = _mm256_mul_ps(rsq10,rinv10);
1385 r10 = _mm256_andnot_ps(dummy_mask,r10);
1387 /* Compute parameters for interactions between i and j atoms */
1388 qq10 = _mm256_mul_ps(iq1,jq0);
1390 /* Calculate table index by multiplying r with table scale and truncate to integer */
1391 rt = _mm256_mul_ps(r10,vftabscale);
1392 vfitab = _mm256_cvttps_epi32(rt);
1393 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1394 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1395 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1396 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1397 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1398 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1400 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1401 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1402 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1403 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1404 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1405 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1406 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1407 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1408 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1409 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1410 Heps = _mm256_mul_ps(vfeps,H);
1411 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1412 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1413 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1417 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1419 /* Calculate temporary vectorial force */
1420 tx = _mm256_mul_ps(fscal,dx10);
1421 ty = _mm256_mul_ps(fscal,dy10);
1422 tz = _mm256_mul_ps(fscal,dz10);
1424 /* Update vectorial force */
1425 fix1 = _mm256_add_ps(fix1,tx);
1426 fiy1 = _mm256_add_ps(fiy1,ty);
1427 fiz1 = _mm256_add_ps(fiz1,tz);
1429 fjx0 = _mm256_add_ps(fjx0,tx);
1430 fjy0 = _mm256_add_ps(fjy0,ty);
1431 fjz0 = _mm256_add_ps(fjz0,tz);
1433 /**************************
1434 * CALCULATE INTERACTIONS *
1435 **************************/
1437 r20 = _mm256_mul_ps(rsq20,rinv20);
1438 r20 = _mm256_andnot_ps(dummy_mask,r20);
1440 /* Compute parameters for interactions between i and j atoms */
1441 qq20 = _mm256_mul_ps(iq2,jq0);
1443 /* Calculate table index by multiplying r with table scale and truncate to integer */
1444 rt = _mm256_mul_ps(r20,vftabscale);
1445 vfitab = _mm256_cvttps_epi32(rt);
1446 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1447 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1448 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1449 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1450 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1451 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1453 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1454 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1455 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1456 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1457 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1458 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1459 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1460 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1461 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1462 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1463 Heps = _mm256_mul_ps(vfeps,H);
1464 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1465 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1466 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1470 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1472 /* Calculate temporary vectorial force */
1473 tx = _mm256_mul_ps(fscal,dx20);
1474 ty = _mm256_mul_ps(fscal,dy20);
1475 tz = _mm256_mul_ps(fscal,dz20);
1477 /* Update vectorial force */
1478 fix2 = _mm256_add_ps(fix2,tx);
1479 fiy2 = _mm256_add_ps(fiy2,ty);
1480 fiz2 = _mm256_add_ps(fiz2,tz);
1482 fjx0 = _mm256_add_ps(fjx0,tx);
1483 fjy0 = _mm256_add_ps(fjy0,ty);
1484 fjz0 = _mm256_add_ps(fjz0,tz);
1486 /**************************
1487 * CALCULATE INTERACTIONS *
1488 **************************/
1490 r30 = _mm256_mul_ps(rsq30,rinv30);
1491 r30 = _mm256_andnot_ps(dummy_mask,r30);
1493 /* Compute parameters for interactions between i and j atoms */
1494 qq30 = _mm256_mul_ps(iq3,jq0);
1496 /* Calculate table index by multiplying r with table scale and truncate to integer */
1497 rt = _mm256_mul_ps(r30,vftabscale);
1498 vfitab = _mm256_cvttps_epi32(rt);
1499 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1500 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1501 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1502 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1503 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1504 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1506 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1507 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1508 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1509 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1510 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1511 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1512 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1513 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1514 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1515 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1516 Heps = _mm256_mul_ps(vfeps,H);
1517 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1518 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1519 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
1523 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1525 /* Calculate temporary vectorial force */
1526 tx = _mm256_mul_ps(fscal,dx30);
1527 ty = _mm256_mul_ps(fscal,dy30);
1528 tz = _mm256_mul_ps(fscal,dz30);
1530 /* Update vectorial force */
1531 fix3 = _mm256_add_ps(fix3,tx);
1532 fiy3 = _mm256_add_ps(fiy3,ty);
1533 fiz3 = _mm256_add_ps(fiz3,tz);
1535 fjx0 = _mm256_add_ps(fjx0,tx);
1536 fjy0 = _mm256_add_ps(fjy0,ty);
1537 fjz0 = _mm256_add_ps(fjz0,tz);
1539 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1540 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1541 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1542 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1543 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1544 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1545 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1546 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1548 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1550 /* Inner loop uses 150 flops */
1553 /* End of innermost loop */
1555 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1556 f+i_coord_offset,fshift+i_shift_offset);
1558 /* Increment number of inner iterations */
1559 inneriter += j_index_end - j_index_start;
1561 /* Outer loop uses 24 flops */
1564 /* Increment number of outer iterations */
1567 /* Update outer/inner flops */
1569 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);