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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"
46 #include "gromacs/math/vec.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_ElecCSTab_VdwLJ_GeomW3P1_VF_avx_256_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_avx_256_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 real * vdwioffsetptr1;
91 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
102 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
105 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
106 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
108 __m128i vfitab_lo,vfitab_hi;
109 __m128i ifour = _mm_set1_epi32(4);
110 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
112 __m256 dummy_mask,cutoff_mask;
113 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
114 __m256 one = _mm256_set1_ps(1.0);
115 __m256 two = _mm256_set1_ps(2.0);
121 jindex = nlist->jindex;
123 shiftidx = nlist->shift;
125 shiftvec = fr->shift_vec[0];
126 fshift = fr->fshift[0];
127 facel = _mm256_set1_ps(fr->epsfac);
128 charge = mdatoms->chargeA;
129 nvdwtype = fr->ntype;
131 vdwtype = mdatoms->typeA;
133 vftab = kernel_data->table_elec->data;
134 vftabscale = _mm256_set1_ps(kernel_data->table_elec->scale);
136 /* Setup water-specific parameters */
137 inr = nlist->iinr[0];
138 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
139 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
140 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
141 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
143 /* Avoid stupid compiler warnings */
144 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
157 for(iidx=0;iidx<4*DIM;iidx++)
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
180 fix0 = _mm256_setzero_ps();
181 fiy0 = _mm256_setzero_ps();
182 fiz0 = _mm256_setzero_ps();
183 fix1 = _mm256_setzero_ps();
184 fiy1 = _mm256_setzero_ps();
185 fiz1 = _mm256_setzero_ps();
186 fix2 = _mm256_setzero_ps();
187 fiy2 = _mm256_setzero_ps();
188 fiz2 = _mm256_setzero_ps();
190 /* Reset potential sums */
191 velecsum = _mm256_setzero_ps();
192 vvdwsum = _mm256_setzero_ps();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
198 /* Get j neighbor index, and coordinate index */
207 j_coord_offsetA = DIM*jnrA;
208 j_coord_offsetB = DIM*jnrB;
209 j_coord_offsetC = DIM*jnrC;
210 j_coord_offsetD = DIM*jnrD;
211 j_coord_offsetE = DIM*jnrE;
212 j_coord_offsetF = DIM*jnrF;
213 j_coord_offsetG = DIM*jnrG;
214 j_coord_offsetH = DIM*jnrH;
216 /* load j atom coordinates */
217 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
218 x+j_coord_offsetC,x+j_coord_offsetD,
219 x+j_coord_offsetE,x+j_coord_offsetF,
220 x+j_coord_offsetG,x+j_coord_offsetH,
223 /* Calculate displacement vector */
224 dx00 = _mm256_sub_ps(ix0,jx0);
225 dy00 = _mm256_sub_ps(iy0,jy0);
226 dz00 = _mm256_sub_ps(iz0,jz0);
227 dx10 = _mm256_sub_ps(ix1,jx0);
228 dy10 = _mm256_sub_ps(iy1,jy0);
229 dz10 = _mm256_sub_ps(iz1,jz0);
230 dx20 = _mm256_sub_ps(ix2,jx0);
231 dy20 = _mm256_sub_ps(iy2,jy0);
232 dz20 = _mm256_sub_ps(iz2,jz0);
234 /* Calculate squared distance and things based on it */
235 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
236 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
237 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
239 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
240 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
241 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
243 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
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,2);
289 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
291 /* CUBIC SPLINE TABLE ELECTROSTATICS */
292 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
293 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
294 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
295 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
296 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
297 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
298 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
299 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
300 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
301 Heps = _mm256_mul_ps(vfeps,H);
302 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
303 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
304 velec = _mm256_mul_ps(qq00,VV);
305 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
306 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
308 /* LENNARD-JONES DISPERSION/REPULSION */
310 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
311 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
312 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
313 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
314 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velecsum = _mm256_add_ps(velecsum,velec);
318 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
320 fscal = _mm256_add_ps(felec,fvdw);
322 /* Calculate temporary vectorial force */
323 tx = _mm256_mul_ps(fscal,dx00);
324 ty = _mm256_mul_ps(fscal,dy00);
325 tz = _mm256_mul_ps(fscal,dz00);
327 /* Update vectorial force */
328 fix0 = _mm256_add_ps(fix0,tx);
329 fiy0 = _mm256_add_ps(fiy0,ty);
330 fiz0 = _mm256_add_ps(fiz0,tz);
332 fjx0 = _mm256_add_ps(fjx0,tx);
333 fjy0 = _mm256_add_ps(fjy0,ty);
334 fjz0 = _mm256_add_ps(fjz0,tz);
336 /**************************
337 * CALCULATE INTERACTIONS *
338 **************************/
340 r10 = _mm256_mul_ps(rsq10,rinv10);
342 /* Compute parameters for interactions between i and j atoms */
343 qq10 = _mm256_mul_ps(iq1,jq0);
345 /* Calculate table index by multiplying r with table scale and truncate to integer */
346 rt = _mm256_mul_ps(r10,vftabscale);
347 vfitab = _mm256_cvttps_epi32(rt);
348 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
349 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
350 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
351 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
352 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
353 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
355 /* CUBIC SPLINE TABLE ELECTROSTATICS */
356 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
357 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
358 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
359 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
360 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
361 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
362 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
363 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
364 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
365 Heps = _mm256_mul_ps(vfeps,H);
366 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
367 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
368 velec = _mm256_mul_ps(qq10,VV);
369 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
370 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velecsum = _mm256_add_ps(velecsum,velec);
377 /* Calculate temporary vectorial force */
378 tx = _mm256_mul_ps(fscal,dx10);
379 ty = _mm256_mul_ps(fscal,dy10);
380 tz = _mm256_mul_ps(fscal,dz10);
382 /* Update vectorial force */
383 fix1 = _mm256_add_ps(fix1,tx);
384 fiy1 = _mm256_add_ps(fiy1,ty);
385 fiz1 = _mm256_add_ps(fiz1,tz);
387 fjx0 = _mm256_add_ps(fjx0,tx);
388 fjy0 = _mm256_add_ps(fjy0,ty);
389 fjz0 = _mm256_add_ps(fjz0,tz);
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
395 r20 = _mm256_mul_ps(rsq20,rinv20);
397 /* Compute parameters for interactions between i and j atoms */
398 qq20 = _mm256_mul_ps(iq2,jq0);
400 /* Calculate table index by multiplying r with table scale and truncate to integer */
401 rt = _mm256_mul_ps(r20,vftabscale);
402 vfitab = _mm256_cvttps_epi32(rt);
403 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
404 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
405 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
406 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
407 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
408 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
410 /* CUBIC SPLINE TABLE ELECTROSTATICS */
411 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
412 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
413 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
414 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
415 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
416 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
417 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
418 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
419 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
420 Heps = _mm256_mul_ps(vfeps,H);
421 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
422 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
423 velec = _mm256_mul_ps(qq20,VV);
424 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
425 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
427 /* Update potential sum for this i atom from the interaction with this j atom. */
428 velecsum = _mm256_add_ps(velecsum,velec);
432 /* Calculate temporary vectorial force */
433 tx = _mm256_mul_ps(fscal,dx20);
434 ty = _mm256_mul_ps(fscal,dy20);
435 tz = _mm256_mul_ps(fscal,dz20);
437 /* Update vectorial force */
438 fix2 = _mm256_add_ps(fix2,tx);
439 fiy2 = _mm256_add_ps(fiy2,ty);
440 fiz2 = _mm256_add_ps(fiz2,tz);
442 fjx0 = _mm256_add_ps(fjx0,tx);
443 fjy0 = _mm256_add_ps(fjy0,ty);
444 fjz0 = _mm256_add_ps(fjz0,tz);
446 fjptrA = f+j_coord_offsetA;
447 fjptrB = f+j_coord_offsetB;
448 fjptrC = f+j_coord_offsetC;
449 fjptrD = f+j_coord_offsetD;
450 fjptrE = f+j_coord_offsetE;
451 fjptrF = f+j_coord_offsetF;
452 fjptrG = f+j_coord_offsetG;
453 fjptrH = f+j_coord_offsetH;
455 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
457 /* Inner loop uses 145 flops */
463 /* Get j neighbor index, and coordinate index */
464 jnrlistA = jjnr[jidx];
465 jnrlistB = jjnr[jidx+1];
466 jnrlistC = jjnr[jidx+2];
467 jnrlistD = jjnr[jidx+3];
468 jnrlistE = jjnr[jidx+4];
469 jnrlistF = jjnr[jidx+5];
470 jnrlistG = jjnr[jidx+6];
471 jnrlistH = jjnr[jidx+7];
472 /* Sign of each element will be negative for non-real atoms.
473 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
474 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
476 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
477 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
479 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
480 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
481 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
482 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
483 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
484 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
485 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
486 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
487 j_coord_offsetA = DIM*jnrA;
488 j_coord_offsetB = DIM*jnrB;
489 j_coord_offsetC = DIM*jnrC;
490 j_coord_offsetD = DIM*jnrD;
491 j_coord_offsetE = DIM*jnrE;
492 j_coord_offsetF = DIM*jnrF;
493 j_coord_offsetG = DIM*jnrG;
494 j_coord_offsetH = DIM*jnrH;
496 /* load j atom coordinates */
497 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
498 x+j_coord_offsetC,x+j_coord_offsetD,
499 x+j_coord_offsetE,x+j_coord_offsetF,
500 x+j_coord_offsetG,x+j_coord_offsetH,
503 /* Calculate displacement vector */
504 dx00 = _mm256_sub_ps(ix0,jx0);
505 dy00 = _mm256_sub_ps(iy0,jy0);
506 dz00 = _mm256_sub_ps(iz0,jz0);
507 dx10 = _mm256_sub_ps(ix1,jx0);
508 dy10 = _mm256_sub_ps(iy1,jy0);
509 dz10 = _mm256_sub_ps(iz1,jz0);
510 dx20 = _mm256_sub_ps(ix2,jx0);
511 dy20 = _mm256_sub_ps(iy2,jy0);
512 dz20 = _mm256_sub_ps(iz2,jz0);
514 /* Calculate squared distance and things based on it */
515 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
516 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
517 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
519 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
520 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
521 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
523 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
525 /* Load parameters for j particles */
526 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
527 charge+jnrC+0,charge+jnrD+0,
528 charge+jnrE+0,charge+jnrF+0,
529 charge+jnrG+0,charge+jnrH+0);
530 vdwjidx0A = 2*vdwtype[jnrA+0];
531 vdwjidx0B = 2*vdwtype[jnrB+0];
532 vdwjidx0C = 2*vdwtype[jnrC+0];
533 vdwjidx0D = 2*vdwtype[jnrD+0];
534 vdwjidx0E = 2*vdwtype[jnrE+0];
535 vdwjidx0F = 2*vdwtype[jnrF+0];
536 vdwjidx0G = 2*vdwtype[jnrG+0];
537 vdwjidx0H = 2*vdwtype[jnrH+0];
539 fjx0 = _mm256_setzero_ps();
540 fjy0 = _mm256_setzero_ps();
541 fjz0 = _mm256_setzero_ps();
543 /**************************
544 * CALCULATE INTERACTIONS *
545 **************************/
547 r00 = _mm256_mul_ps(rsq00,rinv00);
548 r00 = _mm256_andnot_ps(dummy_mask,r00);
550 /* Compute parameters for interactions between i and j atoms */
551 qq00 = _mm256_mul_ps(iq0,jq0);
552 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
553 vdwioffsetptr0+vdwjidx0B,
554 vdwioffsetptr0+vdwjidx0C,
555 vdwioffsetptr0+vdwjidx0D,
556 vdwioffsetptr0+vdwjidx0E,
557 vdwioffsetptr0+vdwjidx0F,
558 vdwioffsetptr0+vdwjidx0G,
559 vdwioffsetptr0+vdwjidx0H,
562 /* Calculate table index by multiplying r with table scale and truncate to integer */
563 rt = _mm256_mul_ps(r00,vftabscale);
564 vfitab = _mm256_cvttps_epi32(rt);
565 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
566 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
567 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
568 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
569 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
570 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
572 /* CUBIC SPLINE TABLE ELECTROSTATICS */
573 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
574 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
575 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
576 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
577 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
578 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
579 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
580 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
581 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
582 Heps = _mm256_mul_ps(vfeps,H);
583 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
584 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
585 velec = _mm256_mul_ps(qq00,VV);
586 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
587 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
589 /* LENNARD-JONES DISPERSION/REPULSION */
591 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
592 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
593 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
594 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
595 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
597 /* Update potential sum for this i atom from the interaction with this j atom. */
598 velec = _mm256_andnot_ps(dummy_mask,velec);
599 velecsum = _mm256_add_ps(velecsum,velec);
600 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
601 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
603 fscal = _mm256_add_ps(felec,fvdw);
605 fscal = _mm256_andnot_ps(dummy_mask,fscal);
607 /* Calculate temporary vectorial force */
608 tx = _mm256_mul_ps(fscal,dx00);
609 ty = _mm256_mul_ps(fscal,dy00);
610 tz = _mm256_mul_ps(fscal,dz00);
612 /* Update vectorial force */
613 fix0 = _mm256_add_ps(fix0,tx);
614 fiy0 = _mm256_add_ps(fiy0,ty);
615 fiz0 = _mm256_add_ps(fiz0,tz);
617 fjx0 = _mm256_add_ps(fjx0,tx);
618 fjy0 = _mm256_add_ps(fjy0,ty);
619 fjz0 = _mm256_add_ps(fjz0,tz);
621 /**************************
622 * CALCULATE INTERACTIONS *
623 **************************/
625 r10 = _mm256_mul_ps(rsq10,rinv10);
626 r10 = _mm256_andnot_ps(dummy_mask,r10);
628 /* Compute parameters for interactions between i and j atoms */
629 qq10 = _mm256_mul_ps(iq1,jq0);
631 /* Calculate table index by multiplying r with table scale and truncate to integer */
632 rt = _mm256_mul_ps(r10,vftabscale);
633 vfitab = _mm256_cvttps_epi32(rt);
634 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
635 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
636 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
637 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
638 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
639 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
641 /* CUBIC SPLINE TABLE ELECTROSTATICS */
642 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
643 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
644 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
645 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
646 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
647 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
648 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
649 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
650 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
651 Heps = _mm256_mul_ps(vfeps,H);
652 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
653 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
654 velec = _mm256_mul_ps(qq10,VV);
655 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
656 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
658 /* Update potential sum for this i atom from the interaction with this j atom. */
659 velec = _mm256_andnot_ps(dummy_mask,velec);
660 velecsum = _mm256_add_ps(velecsum,velec);
664 fscal = _mm256_andnot_ps(dummy_mask,fscal);
666 /* Calculate temporary vectorial force */
667 tx = _mm256_mul_ps(fscal,dx10);
668 ty = _mm256_mul_ps(fscal,dy10);
669 tz = _mm256_mul_ps(fscal,dz10);
671 /* Update vectorial force */
672 fix1 = _mm256_add_ps(fix1,tx);
673 fiy1 = _mm256_add_ps(fiy1,ty);
674 fiz1 = _mm256_add_ps(fiz1,tz);
676 fjx0 = _mm256_add_ps(fjx0,tx);
677 fjy0 = _mm256_add_ps(fjy0,ty);
678 fjz0 = _mm256_add_ps(fjz0,tz);
680 /**************************
681 * CALCULATE INTERACTIONS *
682 **************************/
684 r20 = _mm256_mul_ps(rsq20,rinv20);
685 r20 = _mm256_andnot_ps(dummy_mask,r20);
687 /* Compute parameters for interactions between i and j atoms */
688 qq20 = _mm256_mul_ps(iq2,jq0);
690 /* Calculate table index by multiplying r with table scale and truncate to integer */
691 rt = _mm256_mul_ps(r20,vftabscale);
692 vfitab = _mm256_cvttps_epi32(rt);
693 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
694 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
695 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
696 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
697 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
698 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
700 /* CUBIC SPLINE TABLE ELECTROSTATICS */
701 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
702 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
703 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
704 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
705 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
706 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
707 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
708 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
709 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
710 Heps = _mm256_mul_ps(vfeps,H);
711 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
712 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
713 velec = _mm256_mul_ps(qq20,VV);
714 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
715 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
717 /* Update potential sum for this i atom from the interaction with this j atom. */
718 velec = _mm256_andnot_ps(dummy_mask,velec);
719 velecsum = _mm256_add_ps(velecsum,velec);
723 fscal = _mm256_andnot_ps(dummy_mask,fscal);
725 /* Calculate temporary vectorial force */
726 tx = _mm256_mul_ps(fscal,dx20);
727 ty = _mm256_mul_ps(fscal,dy20);
728 tz = _mm256_mul_ps(fscal,dz20);
730 /* Update vectorial force */
731 fix2 = _mm256_add_ps(fix2,tx);
732 fiy2 = _mm256_add_ps(fiy2,ty);
733 fiz2 = _mm256_add_ps(fiz2,tz);
735 fjx0 = _mm256_add_ps(fjx0,tx);
736 fjy0 = _mm256_add_ps(fjy0,ty);
737 fjz0 = _mm256_add_ps(fjz0,tz);
739 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
740 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
741 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
742 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
743 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
744 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
745 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
746 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
748 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
750 /* Inner loop uses 148 flops */
753 /* End of innermost loop */
755 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
756 f+i_coord_offset,fshift+i_shift_offset);
759 /* Update potential energies */
760 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
761 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
763 /* Increment number of inner iterations */
764 inneriter += j_index_end - j_index_start;
766 /* Outer loop uses 20 flops */
769 /* Increment number of outer iterations */
772 /* Update outer/inner flops */
774 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*148);
777 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_avx_256_single
778 * Electrostatics interaction: CubicSplineTable
779 * VdW interaction: LennardJones
780 * Geometry: Water3-Particle
781 * Calculate force/pot: Force
784 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_avx_256_single
785 (t_nblist * gmx_restrict nlist,
786 rvec * gmx_restrict xx,
787 rvec * gmx_restrict ff,
788 t_forcerec * gmx_restrict fr,
789 t_mdatoms * gmx_restrict mdatoms,
790 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
791 t_nrnb * gmx_restrict nrnb)
793 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
794 * just 0 for non-waters.
795 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
796 * jnr indices corresponding to data put in the four positions in the SIMD register.
798 int i_shift_offset,i_coord_offset,outeriter,inneriter;
799 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
800 int jnrA,jnrB,jnrC,jnrD;
801 int jnrE,jnrF,jnrG,jnrH;
802 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
803 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
804 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
805 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
806 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
808 real *shiftvec,*fshift,*x,*f;
809 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
811 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
812 real * vdwioffsetptr0;
813 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
814 real * vdwioffsetptr1;
815 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
816 real * vdwioffsetptr2;
817 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
818 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
819 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
820 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
821 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
822 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
823 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
826 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
829 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
830 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
832 __m128i vfitab_lo,vfitab_hi;
833 __m128i ifour = _mm_set1_epi32(4);
834 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
836 __m256 dummy_mask,cutoff_mask;
837 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
838 __m256 one = _mm256_set1_ps(1.0);
839 __m256 two = _mm256_set1_ps(2.0);
845 jindex = nlist->jindex;
847 shiftidx = nlist->shift;
849 shiftvec = fr->shift_vec[0];
850 fshift = fr->fshift[0];
851 facel = _mm256_set1_ps(fr->epsfac);
852 charge = mdatoms->chargeA;
853 nvdwtype = fr->ntype;
855 vdwtype = mdatoms->typeA;
857 vftab = kernel_data->table_elec->data;
858 vftabscale = _mm256_set1_ps(kernel_data->table_elec->scale);
860 /* Setup water-specific parameters */
861 inr = nlist->iinr[0];
862 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
863 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
864 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
865 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
867 /* Avoid stupid compiler warnings */
868 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
881 for(iidx=0;iidx<4*DIM;iidx++)
886 /* Start outer loop over neighborlists */
887 for(iidx=0; iidx<nri; iidx++)
889 /* Load shift vector for this list */
890 i_shift_offset = DIM*shiftidx[iidx];
892 /* Load limits for loop over neighbors */
893 j_index_start = jindex[iidx];
894 j_index_end = jindex[iidx+1];
896 /* Get outer coordinate index */
898 i_coord_offset = DIM*inr;
900 /* Load i particle coords and add shift vector */
901 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
902 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
904 fix0 = _mm256_setzero_ps();
905 fiy0 = _mm256_setzero_ps();
906 fiz0 = _mm256_setzero_ps();
907 fix1 = _mm256_setzero_ps();
908 fiy1 = _mm256_setzero_ps();
909 fiz1 = _mm256_setzero_ps();
910 fix2 = _mm256_setzero_ps();
911 fiy2 = _mm256_setzero_ps();
912 fiz2 = _mm256_setzero_ps();
914 /* Start inner kernel loop */
915 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
918 /* Get j neighbor index, and coordinate index */
927 j_coord_offsetA = DIM*jnrA;
928 j_coord_offsetB = DIM*jnrB;
929 j_coord_offsetC = DIM*jnrC;
930 j_coord_offsetD = DIM*jnrD;
931 j_coord_offsetE = DIM*jnrE;
932 j_coord_offsetF = DIM*jnrF;
933 j_coord_offsetG = DIM*jnrG;
934 j_coord_offsetH = DIM*jnrH;
936 /* load j atom coordinates */
937 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
938 x+j_coord_offsetC,x+j_coord_offsetD,
939 x+j_coord_offsetE,x+j_coord_offsetF,
940 x+j_coord_offsetG,x+j_coord_offsetH,
943 /* Calculate displacement vector */
944 dx00 = _mm256_sub_ps(ix0,jx0);
945 dy00 = _mm256_sub_ps(iy0,jy0);
946 dz00 = _mm256_sub_ps(iz0,jz0);
947 dx10 = _mm256_sub_ps(ix1,jx0);
948 dy10 = _mm256_sub_ps(iy1,jy0);
949 dz10 = _mm256_sub_ps(iz1,jz0);
950 dx20 = _mm256_sub_ps(ix2,jx0);
951 dy20 = _mm256_sub_ps(iy2,jy0);
952 dz20 = _mm256_sub_ps(iz2,jz0);
954 /* Calculate squared distance and things based on it */
955 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
956 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
957 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
959 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
960 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
961 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
963 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
965 /* Load parameters for j particles */
966 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
967 charge+jnrC+0,charge+jnrD+0,
968 charge+jnrE+0,charge+jnrF+0,
969 charge+jnrG+0,charge+jnrH+0);
970 vdwjidx0A = 2*vdwtype[jnrA+0];
971 vdwjidx0B = 2*vdwtype[jnrB+0];
972 vdwjidx0C = 2*vdwtype[jnrC+0];
973 vdwjidx0D = 2*vdwtype[jnrD+0];
974 vdwjidx0E = 2*vdwtype[jnrE+0];
975 vdwjidx0F = 2*vdwtype[jnrF+0];
976 vdwjidx0G = 2*vdwtype[jnrG+0];
977 vdwjidx0H = 2*vdwtype[jnrH+0];
979 fjx0 = _mm256_setzero_ps();
980 fjy0 = _mm256_setzero_ps();
981 fjz0 = _mm256_setzero_ps();
983 /**************************
984 * CALCULATE INTERACTIONS *
985 **************************/
987 r00 = _mm256_mul_ps(rsq00,rinv00);
989 /* Compute parameters for interactions between i and j atoms */
990 qq00 = _mm256_mul_ps(iq0,jq0);
991 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
992 vdwioffsetptr0+vdwjidx0B,
993 vdwioffsetptr0+vdwjidx0C,
994 vdwioffsetptr0+vdwjidx0D,
995 vdwioffsetptr0+vdwjidx0E,
996 vdwioffsetptr0+vdwjidx0F,
997 vdwioffsetptr0+vdwjidx0G,
998 vdwioffsetptr0+vdwjidx0H,
1001 /* Calculate table index by multiplying r with table scale and truncate to integer */
1002 rt = _mm256_mul_ps(r00,vftabscale);
1003 vfitab = _mm256_cvttps_epi32(rt);
1004 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1005 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1006 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1007 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1008 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1009 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1011 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1012 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1013 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1014 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1015 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1016 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1017 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1018 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1019 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1020 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1021 Heps = _mm256_mul_ps(vfeps,H);
1022 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1023 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1024 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
1026 /* LENNARD-JONES DISPERSION/REPULSION */
1028 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1029 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1031 fscal = _mm256_add_ps(felec,fvdw);
1033 /* Calculate temporary vectorial force */
1034 tx = _mm256_mul_ps(fscal,dx00);
1035 ty = _mm256_mul_ps(fscal,dy00);
1036 tz = _mm256_mul_ps(fscal,dz00);
1038 /* Update vectorial force */
1039 fix0 = _mm256_add_ps(fix0,tx);
1040 fiy0 = _mm256_add_ps(fiy0,ty);
1041 fiz0 = _mm256_add_ps(fiz0,tz);
1043 fjx0 = _mm256_add_ps(fjx0,tx);
1044 fjy0 = _mm256_add_ps(fjy0,ty);
1045 fjz0 = _mm256_add_ps(fjz0,tz);
1047 /**************************
1048 * CALCULATE INTERACTIONS *
1049 **************************/
1051 r10 = _mm256_mul_ps(rsq10,rinv10);
1053 /* Compute parameters for interactions between i and j atoms */
1054 qq10 = _mm256_mul_ps(iq1,jq0);
1056 /* Calculate table index by multiplying r with table scale and truncate to integer */
1057 rt = _mm256_mul_ps(r10,vftabscale);
1058 vfitab = _mm256_cvttps_epi32(rt);
1059 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1060 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1061 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1062 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1063 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1064 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1066 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1067 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1068 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1069 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1070 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1071 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1072 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1073 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1074 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1075 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1076 Heps = _mm256_mul_ps(vfeps,H);
1077 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1078 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1079 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1083 /* Calculate temporary vectorial force */
1084 tx = _mm256_mul_ps(fscal,dx10);
1085 ty = _mm256_mul_ps(fscal,dy10);
1086 tz = _mm256_mul_ps(fscal,dz10);
1088 /* Update vectorial force */
1089 fix1 = _mm256_add_ps(fix1,tx);
1090 fiy1 = _mm256_add_ps(fiy1,ty);
1091 fiz1 = _mm256_add_ps(fiz1,tz);
1093 fjx0 = _mm256_add_ps(fjx0,tx);
1094 fjy0 = _mm256_add_ps(fjy0,ty);
1095 fjz0 = _mm256_add_ps(fjz0,tz);
1097 /**************************
1098 * CALCULATE INTERACTIONS *
1099 **************************/
1101 r20 = _mm256_mul_ps(rsq20,rinv20);
1103 /* Compute parameters for interactions between i and j atoms */
1104 qq20 = _mm256_mul_ps(iq2,jq0);
1106 /* Calculate table index by multiplying r with table scale and truncate to integer */
1107 rt = _mm256_mul_ps(r20,vftabscale);
1108 vfitab = _mm256_cvttps_epi32(rt);
1109 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1110 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1111 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1112 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1113 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1114 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1116 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1117 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1118 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1119 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1120 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1121 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1122 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1123 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1124 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1125 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1126 Heps = _mm256_mul_ps(vfeps,H);
1127 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1128 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1129 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1133 /* Calculate temporary vectorial force */
1134 tx = _mm256_mul_ps(fscal,dx20);
1135 ty = _mm256_mul_ps(fscal,dy20);
1136 tz = _mm256_mul_ps(fscal,dz20);
1138 /* Update vectorial force */
1139 fix2 = _mm256_add_ps(fix2,tx);
1140 fiy2 = _mm256_add_ps(fiy2,ty);
1141 fiz2 = _mm256_add_ps(fiz2,tz);
1143 fjx0 = _mm256_add_ps(fjx0,tx);
1144 fjy0 = _mm256_add_ps(fjy0,ty);
1145 fjz0 = _mm256_add_ps(fjz0,tz);
1147 fjptrA = f+j_coord_offsetA;
1148 fjptrB = f+j_coord_offsetB;
1149 fjptrC = f+j_coord_offsetC;
1150 fjptrD = f+j_coord_offsetD;
1151 fjptrE = f+j_coord_offsetE;
1152 fjptrF = f+j_coord_offsetF;
1153 fjptrG = f+j_coord_offsetG;
1154 fjptrH = f+j_coord_offsetH;
1156 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1158 /* Inner loop uses 128 flops */
1161 if(jidx<j_index_end)
1164 /* Get j neighbor index, and coordinate index */
1165 jnrlistA = jjnr[jidx];
1166 jnrlistB = jjnr[jidx+1];
1167 jnrlistC = jjnr[jidx+2];
1168 jnrlistD = jjnr[jidx+3];
1169 jnrlistE = jjnr[jidx+4];
1170 jnrlistF = jjnr[jidx+5];
1171 jnrlistG = jjnr[jidx+6];
1172 jnrlistH = jjnr[jidx+7];
1173 /* Sign of each element will be negative for non-real atoms.
1174 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1175 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1177 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1178 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1180 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1181 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1182 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1183 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1184 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1185 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1186 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1187 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1188 j_coord_offsetA = DIM*jnrA;
1189 j_coord_offsetB = DIM*jnrB;
1190 j_coord_offsetC = DIM*jnrC;
1191 j_coord_offsetD = DIM*jnrD;
1192 j_coord_offsetE = DIM*jnrE;
1193 j_coord_offsetF = DIM*jnrF;
1194 j_coord_offsetG = DIM*jnrG;
1195 j_coord_offsetH = DIM*jnrH;
1197 /* load j atom coordinates */
1198 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1199 x+j_coord_offsetC,x+j_coord_offsetD,
1200 x+j_coord_offsetE,x+j_coord_offsetF,
1201 x+j_coord_offsetG,x+j_coord_offsetH,
1204 /* Calculate displacement vector */
1205 dx00 = _mm256_sub_ps(ix0,jx0);
1206 dy00 = _mm256_sub_ps(iy0,jy0);
1207 dz00 = _mm256_sub_ps(iz0,jz0);
1208 dx10 = _mm256_sub_ps(ix1,jx0);
1209 dy10 = _mm256_sub_ps(iy1,jy0);
1210 dz10 = _mm256_sub_ps(iz1,jz0);
1211 dx20 = _mm256_sub_ps(ix2,jx0);
1212 dy20 = _mm256_sub_ps(iy2,jy0);
1213 dz20 = _mm256_sub_ps(iz2,jz0);
1215 /* Calculate squared distance and things based on it */
1216 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1217 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1218 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1220 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1221 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1222 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1224 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1226 /* Load parameters for j particles */
1227 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1228 charge+jnrC+0,charge+jnrD+0,
1229 charge+jnrE+0,charge+jnrF+0,
1230 charge+jnrG+0,charge+jnrH+0);
1231 vdwjidx0A = 2*vdwtype[jnrA+0];
1232 vdwjidx0B = 2*vdwtype[jnrB+0];
1233 vdwjidx0C = 2*vdwtype[jnrC+0];
1234 vdwjidx0D = 2*vdwtype[jnrD+0];
1235 vdwjidx0E = 2*vdwtype[jnrE+0];
1236 vdwjidx0F = 2*vdwtype[jnrF+0];
1237 vdwjidx0G = 2*vdwtype[jnrG+0];
1238 vdwjidx0H = 2*vdwtype[jnrH+0];
1240 fjx0 = _mm256_setzero_ps();
1241 fjy0 = _mm256_setzero_ps();
1242 fjz0 = _mm256_setzero_ps();
1244 /**************************
1245 * CALCULATE INTERACTIONS *
1246 **************************/
1248 r00 = _mm256_mul_ps(rsq00,rinv00);
1249 r00 = _mm256_andnot_ps(dummy_mask,r00);
1251 /* Compute parameters for interactions between i and j atoms */
1252 qq00 = _mm256_mul_ps(iq0,jq0);
1253 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1254 vdwioffsetptr0+vdwjidx0B,
1255 vdwioffsetptr0+vdwjidx0C,
1256 vdwioffsetptr0+vdwjidx0D,
1257 vdwioffsetptr0+vdwjidx0E,
1258 vdwioffsetptr0+vdwjidx0F,
1259 vdwioffsetptr0+vdwjidx0G,
1260 vdwioffsetptr0+vdwjidx0H,
1263 /* Calculate table index by multiplying r with table scale and truncate to integer */
1264 rt = _mm256_mul_ps(r00,vftabscale);
1265 vfitab = _mm256_cvttps_epi32(rt);
1266 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1267 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1268 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1269 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1270 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1271 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1273 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1274 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1275 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1276 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1277 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1278 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1279 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1280 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1281 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1282 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1283 Heps = _mm256_mul_ps(vfeps,H);
1284 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1285 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1286 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
1288 /* LENNARD-JONES DISPERSION/REPULSION */
1290 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1291 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1293 fscal = _mm256_add_ps(felec,fvdw);
1295 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1297 /* Calculate temporary vectorial force */
1298 tx = _mm256_mul_ps(fscal,dx00);
1299 ty = _mm256_mul_ps(fscal,dy00);
1300 tz = _mm256_mul_ps(fscal,dz00);
1302 /* Update vectorial force */
1303 fix0 = _mm256_add_ps(fix0,tx);
1304 fiy0 = _mm256_add_ps(fiy0,ty);
1305 fiz0 = _mm256_add_ps(fiz0,tz);
1307 fjx0 = _mm256_add_ps(fjx0,tx);
1308 fjy0 = _mm256_add_ps(fjy0,ty);
1309 fjz0 = _mm256_add_ps(fjz0,tz);
1311 /**************************
1312 * CALCULATE INTERACTIONS *
1313 **************************/
1315 r10 = _mm256_mul_ps(rsq10,rinv10);
1316 r10 = _mm256_andnot_ps(dummy_mask,r10);
1318 /* Compute parameters for interactions between i and j atoms */
1319 qq10 = _mm256_mul_ps(iq1,jq0);
1321 /* Calculate table index by multiplying r with table scale and truncate to integer */
1322 rt = _mm256_mul_ps(r10,vftabscale);
1323 vfitab = _mm256_cvttps_epi32(rt);
1324 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1325 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1326 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1327 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1328 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1329 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1331 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1332 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1333 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1334 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1335 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1336 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1337 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1338 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1339 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1340 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1341 Heps = _mm256_mul_ps(vfeps,H);
1342 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1343 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1344 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1348 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1350 /* Calculate temporary vectorial force */
1351 tx = _mm256_mul_ps(fscal,dx10);
1352 ty = _mm256_mul_ps(fscal,dy10);
1353 tz = _mm256_mul_ps(fscal,dz10);
1355 /* Update vectorial force */
1356 fix1 = _mm256_add_ps(fix1,tx);
1357 fiy1 = _mm256_add_ps(fiy1,ty);
1358 fiz1 = _mm256_add_ps(fiz1,tz);
1360 fjx0 = _mm256_add_ps(fjx0,tx);
1361 fjy0 = _mm256_add_ps(fjy0,ty);
1362 fjz0 = _mm256_add_ps(fjz0,tz);
1364 /**************************
1365 * CALCULATE INTERACTIONS *
1366 **************************/
1368 r20 = _mm256_mul_ps(rsq20,rinv20);
1369 r20 = _mm256_andnot_ps(dummy_mask,r20);
1371 /* Compute parameters for interactions between i and j atoms */
1372 qq20 = _mm256_mul_ps(iq2,jq0);
1374 /* Calculate table index by multiplying r with table scale and truncate to integer */
1375 rt = _mm256_mul_ps(r20,vftabscale);
1376 vfitab = _mm256_cvttps_epi32(rt);
1377 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1378 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1379 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1380 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1381 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1382 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1384 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1385 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1386 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1387 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1388 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1389 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1390 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1391 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1392 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1393 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1394 Heps = _mm256_mul_ps(vfeps,H);
1395 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1396 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1397 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1401 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1403 /* Calculate temporary vectorial force */
1404 tx = _mm256_mul_ps(fscal,dx20);
1405 ty = _mm256_mul_ps(fscal,dy20);
1406 tz = _mm256_mul_ps(fscal,dz20);
1408 /* Update vectorial force */
1409 fix2 = _mm256_add_ps(fix2,tx);
1410 fiy2 = _mm256_add_ps(fiy2,ty);
1411 fiz2 = _mm256_add_ps(fiz2,tz);
1413 fjx0 = _mm256_add_ps(fjx0,tx);
1414 fjy0 = _mm256_add_ps(fjy0,ty);
1415 fjz0 = _mm256_add_ps(fjz0,tz);
1417 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1418 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1419 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1420 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1421 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1422 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1423 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1424 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1426 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1428 /* Inner loop uses 131 flops */
1431 /* End of innermost loop */
1433 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1434 f+i_coord_offset,fshift+i_shift_offset);
1436 /* Increment number of inner iterations */
1437 inneriter += j_index_end - j_index_start;
1439 /* Outer loop uses 18 flops */
1442 /* Increment number of outer iterations */
1445 /* Update outer/inner flops */
1447 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*131);