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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_avx_256_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_avx_256_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
91 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
96 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
100 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
102 __m128i vfitab_lo,vfitab_hi;
103 __m128i ifour = _mm_set1_epi32(4);
104 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
106 __m256 dummy_mask,cutoff_mask;
107 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
108 __m256 one = _mm256_set1_ps(1.0);
109 __m256 two = _mm256_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm256_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123 krf = _mm256_set1_ps(fr->ic->k_rf);
124 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
125 crf = _mm256_set1_ps(fr->ic->c_rf);
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
130 vftab = kernel_data->table_vdw->data;
131 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
133 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
134 rcutoff_scalar = fr->rcoulomb;
135 rcutoff = _mm256_set1_ps(rcutoff_scalar);
136 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
138 /* Avoid stupid compiler warnings */
139 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
152 for(iidx=0;iidx<4*DIM;iidx++)
157 /* Start outer loop over neighborlists */
158 for(iidx=0; iidx<nri; iidx++)
160 /* Load shift vector for this list */
161 i_shift_offset = DIM*shiftidx[iidx];
163 /* Load limits for loop over neighbors */
164 j_index_start = jindex[iidx];
165 j_index_end = jindex[iidx+1];
167 /* Get outer coordinate index */
169 i_coord_offset = DIM*inr;
171 /* Load i particle coords and add shift vector */
172 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
174 fix0 = _mm256_setzero_ps();
175 fiy0 = _mm256_setzero_ps();
176 fiz0 = _mm256_setzero_ps();
178 /* Load parameters for i particles */
179 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
180 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
182 /* Reset potential sums */
183 velecsum = _mm256_setzero_ps();
184 vvdwsum = _mm256_setzero_ps();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
190 /* Get j neighbor index, and coordinate index */
199 j_coord_offsetA = DIM*jnrA;
200 j_coord_offsetB = DIM*jnrB;
201 j_coord_offsetC = DIM*jnrC;
202 j_coord_offsetD = DIM*jnrD;
203 j_coord_offsetE = DIM*jnrE;
204 j_coord_offsetF = DIM*jnrF;
205 j_coord_offsetG = DIM*jnrG;
206 j_coord_offsetH = DIM*jnrH;
208 /* load j atom coordinates */
209 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
210 x+j_coord_offsetC,x+j_coord_offsetD,
211 x+j_coord_offsetE,x+j_coord_offsetF,
212 x+j_coord_offsetG,x+j_coord_offsetH,
215 /* Calculate displacement vector */
216 dx00 = _mm256_sub_ps(ix0,jx0);
217 dy00 = _mm256_sub_ps(iy0,jy0);
218 dz00 = _mm256_sub_ps(iz0,jz0);
220 /* Calculate squared distance and things based on it */
221 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
223 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
225 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
227 /* Load parameters for j particles */
228 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
229 charge+jnrC+0,charge+jnrD+0,
230 charge+jnrE+0,charge+jnrF+0,
231 charge+jnrG+0,charge+jnrH+0);
232 vdwjidx0A = 2*vdwtype[jnrA+0];
233 vdwjidx0B = 2*vdwtype[jnrB+0];
234 vdwjidx0C = 2*vdwtype[jnrC+0];
235 vdwjidx0D = 2*vdwtype[jnrD+0];
236 vdwjidx0E = 2*vdwtype[jnrE+0];
237 vdwjidx0F = 2*vdwtype[jnrF+0];
238 vdwjidx0G = 2*vdwtype[jnrG+0];
239 vdwjidx0H = 2*vdwtype[jnrH+0];
241 /**************************
242 * CALCULATE INTERACTIONS *
243 **************************/
245 if (gmx_mm256_any_lt(rsq00,rcutoff2))
248 r00 = _mm256_mul_ps(rsq00,rinv00);
250 /* Compute parameters for interactions between i and j atoms */
251 qq00 = _mm256_mul_ps(iq0,jq0);
252 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
253 vdwioffsetptr0+vdwjidx0B,
254 vdwioffsetptr0+vdwjidx0C,
255 vdwioffsetptr0+vdwjidx0D,
256 vdwioffsetptr0+vdwjidx0E,
257 vdwioffsetptr0+vdwjidx0F,
258 vdwioffsetptr0+vdwjidx0G,
259 vdwioffsetptr0+vdwjidx0H,
262 /* Calculate table index by multiplying r with table scale and truncate to integer */
263 rt = _mm256_mul_ps(r00,vftabscale);
264 vfitab = _mm256_cvttps_epi32(rt);
265 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
266 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
267 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
268 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
269 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
270 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
272 /* REACTION-FIELD ELECTROSTATICS */
273 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
274 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
276 /* CUBIC SPLINE TABLE DISPERSION */
277 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
278 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
279 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
280 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
281 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
282 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
283 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
284 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
285 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
286 Heps = _mm256_mul_ps(vfeps,H);
287 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
288 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
289 vvdw6 = _mm256_mul_ps(c6_00,VV);
290 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
291 fvdw6 = _mm256_mul_ps(c6_00,FF);
293 /* CUBIC SPLINE TABLE REPULSION */
294 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
295 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
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 vvdw12 = _mm256_mul_ps(c12_00,VV);
309 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
310 fvdw12 = _mm256_mul_ps(c12_00,FF);
311 vvdw = _mm256_add_ps(vvdw12,vvdw6);
312 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
314 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velec = _mm256_and_ps(velec,cutoff_mask);
318 velecsum = _mm256_add_ps(velecsum,velec);
319 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
320 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
322 fscal = _mm256_add_ps(felec,fvdw);
324 fscal = _mm256_and_ps(fscal,cutoff_mask);
326 /* Calculate temporary vectorial force */
327 tx = _mm256_mul_ps(fscal,dx00);
328 ty = _mm256_mul_ps(fscal,dy00);
329 tz = _mm256_mul_ps(fscal,dz00);
331 /* Update vectorial force */
332 fix0 = _mm256_add_ps(fix0,tx);
333 fiy0 = _mm256_add_ps(fiy0,ty);
334 fiz0 = _mm256_add_ps(fiz0,tz);
336 fjptrA = f+j_coord_offsetA;
337 fjptrB = f+j_coord_offsetB;
338 fjptrC = f+j_coord_offsetC;
339 fjptrD = f+j_coord_offsetD;
340 fjptrE = f+j_coord_offsetE;
341 fjptrF = f+j_coord_offsetF;
342 fjptrG = f+j_coord_offsetG;
343 fjptrH = f+j_coord_offsetH;
344 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
348 /* Inner loop uses 72 flops */
354 /* Get j neighbor index, and coordinate index */
355 jnrlistA = jjnr[jidx];
356 jnrlistB = jjnr[jidx+1];
357 jnrlistC = jjnr[jidx+2];
358 jnrlistD = jjnr[jidx+3];
359 jnrlistE = jjnr[jidx+4];
360 jnrlistF = jjnr[jidx+5];
361 jnrlistG = jjnr[jidx+6];
362 jnrlistH = jjnr[jidx+7];
363 /* Sign of each element will be negative for non-real atoms.
364 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
365 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
367 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
368 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
370 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
371 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
372 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
373 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
374 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
375 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
376 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
377 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
378 j_coord_offsetA = DIM*jnrA;
379 j_coord_offsetB = DIM*jnrB;
380 j_coord_offsetC = DIM*jnrC;
381 j_coord_offsetD = DIM*jnrD;
382 j_coord_offsetE = DIM*jnrE;
383 j_coord_offsetF = DIM*jnrF;
384 j_coord_offsetG = DIM*jnrG;
385 j_coord_offsetH = DIM*jnrH;
387 /* load j atom coordinates */
388 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
389 x+j_coord_offsetC,x+j_coord_offsetD,
390 x+j_coord_offsetE,x+j_coord_offsetF,
391 x+j_coord_offsetG,x+j_coord_offsetH,
394 /* Calculate displacement vector */
395 dx00 = _mm256_sub_ps(ix0,jx0);
396 dy00 = _mm256_sub_ps(iy0,jy0);
397 dz00 = _mm256_sub_ps(iz0,jz0);
399 /* Calculate squared distance and things based on it */
400 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
402 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
404 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
406 /* Load parameters for j particles */
407 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
408 charge+jnrC+0,charge+jnrD+0,
409 charge+jnrE+0,charge+jnrF+0,
410 charge+jnrG+0,charge+jnrH+0);
411 vdwjidx0A = 2*vdwtype[jnrA+0];
412 vdwjidx0B = 2*vdwtype[jnrB+0];
413 vdwjidx0C = 2*vdwtype[jnrC+0];
414 vdwjidx0D = 2*vdwtype[jnrD+0];
415 vdwjidx0E = 2*vdwtype[jnrE+0];
416 vdwjidx0F = 2*vdwtype[jnrF+0];
417 vdwjidx0G = 2*vdwtype[jnrG+0];
418 vdwjidx0H = 2*vdwtype[jnrH+0];
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 if (gmx_mm256_any_lt(rsq00,rcutoff2))
427 r00 = _mm256_mul_ps(rsq00,rinv00);
428 r00 = _mm256_andnot_ps(dummy_mask,r00);
430 /* Compute parameters for interactions between i and j atoms */
431 qq00 = _mm256_mul_ps(iq0,jq0);
432 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
433 vdwioffsetptr0+vdwjidx0B,
434 vdwioffsetptr0+vdwjidx0C,
435 vdwioffsetptr0+vdwjidx0D,
436 vdwioffsetptr0+vdwjidx0E,
437 vdwioffsetptr0+vdwjidx0F,
438 vdwioffsetptr0+vdwjidx0G,
439 vdwioffsetptr0+vdwjidx0H,
442 /* Calculate table index by multiplying r with table scale and truncate to integer */
443 rt = _mm256_mul_ps(r00,vftabscale);
444 vfitab = _mm256_cvttps_epi32(rt);
445 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
446 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
447 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
448 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
449 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
450 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
452 /* REACTION-FIELD ELECTROSTATICS */
453 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
454 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
456 /* CUBIC SPLINE TABLE DISPERSION */
457 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
458 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
459 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
460 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
461 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
462 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
463 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
464 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
465 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
466 Heps = _mm256_mul_ps(vfeps,H);
467 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
468 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
469 vvdw6 = _mm256_mul_ps(c6_00,VV);
470 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
471 fvdw6 = _mm256_mul_ps(c6_00,FF);
473 /* CUBIC SPLINE TABLE REPULSION */
474 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
475 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
476 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
477 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
478 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
479 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
480 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
481 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
482 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
483 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
484 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
485 Heps = _mm256_mul_ps(vfeps,H);
486 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
487 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
488 vvdw12 = _mm256_mul_ps(c12_00,VV);
489 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
490 fvdw12 = _mm256_mul_ps(c12_00,FF);
491 vvdw = _mm256_add_ps(vvdw12,vvdw6);
492 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
494 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
496 /* Update potential sum for this i atom from the interaction with this j atom. */
497 velec = _mm256_and_ps(velec,cutoff_mask);
498 velec = _mm256_andnot_ps(dummy_mask,velec);
499 velecsum = _mm256_add_ps(velecsum,velec);
500 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
501 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
502 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
504 fscal = _mm256_add_ps(felec,fvdw);
506 fscal = _mm256_and_ps(fscal,cutoff_mask);
508 fscal = _mm256_andnot_ps(dummy_mask,fscal);
510 /* Calculate temporary vectorial force */
511 tx = _mm256_mul_ps(fscal,dx00);
512 ty = _mm256_mul_ps(fscal,dy00);
513 tz = _mm256_mul_ps(fscal,dz00);
515 /* Update vectorial force */
516 fix0 = _mm256_add_ps(fix0,tx);
517 fiy0 = _mm256_add_ps(fiy0,ty);
518 fiz0 = _mm256_add_ps(fiz0,tz);
520 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
521 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
522 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
523 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
524 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
525 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
526 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
527 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
528 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
532 /* Inner loop uses 73 flops */
535 /* End of innermost loop */
537 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
538 f+i_coord_offset,fshift+i_shift_offset);
541 /* Update potential energies */
542 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
543 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
545 /* Increment number of inner iterations */
546 inneriter += j_index_end - j_index_start;
548 /* Outer loop uses 9 flops */
551 /* Increment number of outer iterations */
554 /* Update outer/inner flops */
556 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*73);
559 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_256_single
560 * Electrostatics interaction: ReactionField
561 * VdW interaction: CubicSplineTable
562 * Geometry: Particle-Particle
563 * Calculate force/pot: Force
566 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_256_single
567 (t_nblist * gmx_restrict nlist,
568 rvec * gmx_restrict xx,
569 rvec * gmx_restrict ff,
570 t_forcerec * gmx_restrict fr,
571 t_mdatoms * gmx_restrict mdatoms,
572 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
573 t_nrnb * gmx_restrict nrnb)
575 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
576 * just 0 for non-waters.
577 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
578 * jnr indices corresponding to data put in the four positions in the SIMD register.
580 int i_shift_offset,i_coord_offset,outeriter,inneriter;
581 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
582 int jnrA,jnrB,jnrC,jnrD;
583 int jnrE,jnrF,jnrG,jnrH;
584 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
585 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
586 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
587 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
588 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
590 real *shiftvec,*fshift,*x,*f;
591 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
593 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
594 real * vdwioffsetptr0;
595 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
596 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
597 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
598 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
599 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
602 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
605 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
606 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
608 __m128i vfitab_lo,vfitab_hi;
609 __m128i ifour = _mm_set1_epi32(4);
610 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
612 __m256 dummy_mask,cutoff_mask;
613 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
614 __m256 one = _mm256_set1_ps(1.0);
615 __m256 two = _mm256_set1_ps(2.0);
621 jindex = nlist->jindex;
623 shiftidx = nlist->shift;
625 shiftvec = fr->shift_vec[0];
626 fshift = fr->fshift[0];
627 facel = _mm256_set1_ps(fr->epsfac);
628 charge = mdatoms->chargeA;
629 krf = _mm256_set1_ps(fr->ic->k_rf);
630 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
631 crf = _mm256_set1_ps(fr->ic->c_rf);
632 nvdwtype = fr->ntype;
634 vdwtype = mdatoms->typeA;
636 vftab = kernel_data->table_vdw->data;
637 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
639 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
640 rcutoff_scalar = fr->rcoulomb;
641 rcutoff = _mm256_set1_ps(rcutoff_scalar);
642 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
644 /* Avoid stupid compiler warnings */
645 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
658 for(iidx=0;iidx<4*DIM;iidx++)
663 /* Start outer loop over neighborlists */
664 for(iidx=0; iidx<nri; iidx++)
666 /* Load shift vector for this list */
667 i_shift_offset = DIM*shiftidx[iidx];
669 /* Load limits for loop over neighbors */
670 j_index_start = jindex[iidx];
671 j_index_end = jindex[iidx+1];
673 /* Get outer coordinate index */
675 i_coord_offset = DIM*inr;
677 /* Load i particle coords and add shift vector */
678 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
680 fix0 = _mm256_setzero_ps();
681 fiy0 = _mm256_setzero_ps();
682 fiz0 = _mm256_setzero_ps();
684 /* Load parameters for i particles */
685 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
686 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
688 /* Start inner kernel loop */
689 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
692 /* Get j neighbor index, and coordinate index */
701 j_coord_offsetA = DIM*jnrA;
702 j_coord_offsetB = DIM*jnrB;
703 j_coord_offsetC = DIM*jnrC;
704 j_coord_offsetD = DIM*jnrD;
705 j_coord_offsetE = DIM*jnrE;
706 j_coord_offsetF = DIM*jnrF;
707 j_coord_offsetG = DIM*jnrG;
708 j_coord_offsetH = DIM*jnrH;
710 /* load j atom coordinates */
711 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
712 x+j_coord_offsetC,x+j_coord_offsetD,
713 x+j_coord_offsetE,x+j_coord_offsetF,
714 x+j_coord_offsetG,x+j_coord_offsetH,
717 /* Calculate displacement vector */
718 dx00 = _mm256_sub_ps(ix0,jx0);
719 dy00 = _mm256_sub_ps(iy0,jy0);
720 dz00 = _mm256_sub_ps(iz0,jz0);
722 /* Calculate squared distance and things based on it */
723 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
725 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
727 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
729 /* Load parameters for j particles */
730 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
731 charge+jnrC+0,charge+jnrD+0,
732 charge+jnrE+0,charge+jnrF+0,
733 charge+jnrG+0,charge+jnrH+0);
734 vdwjidx0A = 2*vdwtype[jnrA+0];
735 vdwjidx0B = 2*vdwtype[jnrB+0];
736 vdwjidx0C = 2*vdwtype[jnrC+0];
737 vdwjidx0D = 2*vdwtype[jnrD+0];
738 vdwjidx0E = 2*vdwtype[jnrE+0];
739 vdwjidx0F = 2*vdwtype[jnrF+0];
740 vdwjidx0G = 2*vdwtype[jnrG+0];
741 vdwjidx0H = 2*vdwtype[jnrH+0];
743 /**************************
744 * CALCULATE INTERACTIONS *
745 **************************/
747 if (gmx_mm256_any_lt(rsq00,rcutoff2))
750 r00 = _mm256_mul_ps(rsq00,rinv00);
752 /* Compute parameters for interactions between i and j atoms */
753 qq00 = _mm256_mul_ps(iq0,jq0);
754 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
755 vdwioffsetptr0+vdwjidx0B,
756 vdwioffsetptr0+vdwjidx0C,
757 vdwioffsetptr0+vdwjidx0D,
758 vdwioffsetptr0+vdwjidx0E,
759 vdwioffsetptr0+vdwjidx0F,
760 vdwioffsetptr0+vdwjidx0G,
761 vdwioffsetptr0+vdwjidx0H,
764 /* Calculate table index by multiplying r with table scale and truncate to integer */
765 rt = _mm256_mul_ps(r00,vftabscale);
766 vfitab = _mm256_cvttps_epi32(rt);
767 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
768 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
769 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
770 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
771 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
772 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
774 /* REACTION-FIELD ELECTROSTATICS */
775 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
777 /* CUBIC SPLINE TABLE DISPERSION */
778 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
779 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
780 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
781 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
782 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
783 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
784 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
785 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
786 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
787 Heps = _mm256_mul_ps(vfeps,H);
788 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
789 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
790 fvdw6 = _mm256_mul_ps(c6_00,FF);
792 /* CUBIC SPLINE TABLE REPULSION */
793 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
794 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
795 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
796 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
797 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
798 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
799 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
800 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
801 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
802 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
803 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
804 Heps = _mm256_mul_ps(vfeps,H);
805 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
806 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
807 fvdw12 = _mm256_mul_ps(c12_00,FF);
808 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
810 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
812 fscal = _mm256_add_ps(felec,fvdw);
814 fscal = _mm256_and_ps(fscal,cutoff_mask);
816 /* Calculate temporary vectorial force */
817 tx = _mm256_mul_ps(fscal,dx00);
818 ty = _mm256_mul_ps(fscal,dy00);
819 tz = _mm256_mul_ps(fscal,dz00);
821 /* Update vectorial force */
822 fix0 = _mm256_add_ps(fix0,tx);
823 fiy0 = _mm256_add_ps(fiy0,ty);
824 fiz0 = _mm256_add_ps(fiz0,tz);
826 fjptrA = f+j_coord_offsetA;
827 fjptrB = f+j_coord_offsetB;
828 fjptrC = f+j_coord_offsetC;
829 fjptrD = f+j_coord_offsetD;
830 fjptrE = f+j_coord_offsetE;
831 fjptrF = f+j_coord_offsetF;
832 fjptrG = f+j_coord_offsetG;
833 fjptrH = f+j_coord_offsetH;
834 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
838 /* Inner loop uses 57 flops */
844 /* Get j neighbor index, and coordinate index */
845 jnrlistA = jjnr[jidx];
846 jnrlistB = jjnr[jidx+1];
847 jnrlistC = jjnr[jidx+2];
848 jnrlistD = jjnr[jidx+3];
849 jnrlistE = jjnr[jidx+4];
850 jnrlistF = jjnr[jidx+5];
851 jnrlistG = jjnr[jidx+6];
852 jnrlistH = jjnr[jidx+7];
853 /* Sign of each element will be negative for non-real atoms.
854 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
855 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
857 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
858 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
860 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
861 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
862 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
863 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
864 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
865 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
866 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
867 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
868 j_coord_offsetA = DIM*jnrA;
869 j_coord_offsetB = DIM*jnrB;
870 j_coord_offsetC = DIM*jnrC;
871 j_coord_offsetD = DIM*jnrD;
872 j_coord_offsetE = DIM*jnrE;
873 j_coord_offsetF = DIM*jnrF;
874 j_coord_offsetG = DIM*jnrG;
875 j_coord_offsetH = DIM*jnrH;
877 /* load j atom coordinates */
878 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
879 x+j_coord_offsetC,x+j_coord_offsetD,
880 x+j_coord_offsetE,x+j_coord_offsetF,
881 x+j_coord_offsetG,x+j_coord_offsetH,
884 /* Calculate displacement vector */
885 dx00 = _mm256_sub_ps(ix0,jx0);
886 dy00 = _mm256_sub_ps(iy0,jy0);
887 dz00 = _mm256_sub_ps(iz0,jz0);
889 /* Calculate squared distance and things based on it */
890 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
892 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
894 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
896 /* Load parameters for j particles */
897 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
898 charge+jnrC+0,charge+jnrD+0,
899 charge+jnrE+0,charge+jnrF+0,
900 charge+jnrG+0,charge+jnrH+0);
901 vdwjidx0A = 2*vdwtype[jnrA+0];
902 vdwjidx0B = 2*vdwtype[jnrB+0];
903 vdwjidx0C = 2*vdwtype[jnrC+0];
904 vdwjidx0D = 2*vdwtype[jnrD+0];
905 vdwjidx0E = 2*vdwtype[jnrE+0];
906 vdwjidx0F = 2*vdwtype[jnrF+0];
907 vdwjidx0G = 2*vdwtype[jnrG+0];
908 vdwjidx0H = 2*vdwtype[jnrH+0];
910 /**************************
911 * CALCULATE INTERACTIONS *
912 **************************/
914 if (gmx_mm256_any_lt(rsq00,rcutoff2))
917 r00 = _mm256_mul_ps(rsq00,rinv00);
918 r00 = _mm256_andnot_ps(dummy_mask,r00);
920 /* Compute parameters for interactions between i and j atoms */
921 qq00 = _mm256_mul_ps(iq0,jq0);
922 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
923 vdwioffsetptr0+vdwjidx0B,
924 vdwioffsetptr0+vdwjidx0C,
925 vdwioffsetptr0+vdwjidx0D,
926 vdwioffsetptr0+vdwjidx0E,
927 vdwioffsetptr0+vdwjidx0F,
928 vdwioffsetptr0+vdwjidx0G,
929 vdwioffsetptr0+vdwjidx0H,
932 /* Calculate table index by multiplying r with table scale and truncate to integer */
933 rt = _mm256_mul_ps(r00,vftabscale);
934 vfitab = _mm256_cvttps_epi32(rt);
935 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
936 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
937 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
938 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
939 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
940 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
942 /* REACTION-FIELD ELECTROSTATICS */
943 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
945 /* CUBIC SPLINE TABLE DISPERSION */
946 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
947 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
948 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
949 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
950 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
951 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
952 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
953 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
954 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
955 Heps = _mm256_mul_ps(vfeps,H);
956 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
957 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
958 fvdw6 = _mm256_mul_ps(c6_00,FF);
960 /* CUBIC SPLINE TABLE REPULSION */
961 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
962 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
963 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
964 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
965 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
966 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
967 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
968 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
969 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
970 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
971 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
972 Heps = _mm256_mul_ps(vfeps,H);
973 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
974 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
975 fvdw12 = _mm256_mul_ps(c12_00,FF);
976 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
978 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
980 fscal = _mm256_add_ps(felec,fvdw);
982 fscal = _mm256_and_ps(fscal,cutoff_mask);
984 fscal = _mm256_andnot_ps(dummy_mask,fscal);
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 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
997 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
998 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
999 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1000 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1001 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1002 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1003 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1004 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
1008 /* Inner loop uses 58 flops */
1011 /* End of innermost loop */
1013 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
1014 f+i_coord_offset,fshift+i_shift_offset);
1016 /* Increment number of inner iterations */
1017 inneriter += j_index_end - j_index_start;
1019 /* Outer loop uses 7 flops */
1022 /* Increment number of outer iterations */
1025 /* Update outer/inner flops */
1027 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*58);