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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_VF_avx_256_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_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 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
89 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
94 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
98 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
100 __m128i vfitab_lo,vfitab_hi;
101 __m128i ifour = _mm_set1_epi32(4);
102 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
104 __m256 dummy_mask,cutoff_mask;
105 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
106 __m256 one = _mm256_set1_ps(1.0);
107 __m256 two = _mm256_set1_ps(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm256_set1_ps(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 vftab = kernel_data->table_vdw->data;
126 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
128 /* Avoid stupid compiler warnings */
129 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
142 for(iidx=0;iidx<4*DIM;iidx++)
147 /* Start outer loop over neighborlists */
148 for(iidx=0; iidx<nri; iidx++)
150 /* Load shift vector for this list */
151 i_shift_offset = DIM*shiftidx[iidx];
153 /* Load limits for loop over neighbors */
154 j_index_start = jindex[iidx];
155 j_index_end = jindex[iidx+1];
157 /* Get outer coordinate index */
159 i_coord_offset = DIM*inr;
161 /* Load i particle coords and add shift vector */
162 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
164 fix0 = _mm256_setzero_ps();
165 fiy0 = _mm256_setzero_ps();
166 fiz0 = _mm256_setzero_ps();
168 /* Load parameters for i particles */
169 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
170 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
172 /* Reset potential sums */
173 velecsum = _mm256_setzero_ps();
174 vvdwsum = _mm256_setzero_ps();
176 /* Start inner kernel loop */
177 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
180 /* Get j neighbor index, and coordinate index */
189 j_coord_offsetA = DIM*jnrA;
190 j_coord_offsetB = DIM*jnrB;
191 j_coord_offsetC = DIM*jnrC;
192 j_coord_offsetD = DIM*jnrD;
193 j_coord_offsetE = DIM*jnrE;
194 j_coord_offsetF = DIM*jnrF;
195 j_coord_offsetG = DIM*jnrG;
196 j_coord_offsetH = DIM*jnrH;
198 /* load j atom coordinates */
199 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
200 x+j_coord_offsetC,x+j_coord_offsetD,
201 x+j_coord_offsetE,x+j_coord_offsetF,
202 x+j_coord_offsetG,x+j_coord_offsetH,
205 /* Calculate displacement vector */
206 dx00 = _mm256_sub_ps(ix0,jx0);
207 dy00 = _mm256_sub_ps(iy0,jy0);
208 dz00 = _mm256_sub_ps(iz0,jz0);
210 /* Calculate squared distance and things based on it */
211 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
213 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
215 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
217 /* Load parameters for j particles */
218 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
219 charge+jnrC+0,charge+jnrD+0,
220 charge+jnrE+0,charge+jnrF+0,
221 charge+jnrG+0,charge+jnrH+0);
222 vdwjidx0A = 2*vdwtype[jnrA+0];
223 vdwjidx0B = 2*vdwtype[jnrB+0];
224 vdwjidx0C = 2*vdwtype[jnrC+0];
225 vdwjidx0D = 2*vdwtype[jnrD+0];
226 vdwjidx0E = 2*vdwtype[jnrE+0];
227 vdwjidx0F = 2*vdwtype[jnrF+0];
228 vdwjidx0G = 2*vdwtype[jnrG+0];
229 vdwjidx0H = 2*vdwtype[jnrH+0];
231 /**************************
232 * CALCULATE INTERACTIONS *
233 **************************/
235 r00 = _mm256_mul_ps(rsq00,rinv00);
237 /* Compute parameters for interactions between i and j atoms */
238 qq00 = _mm256_mul_ps(iq0,jq0);
239 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
240 vdwioffsetptr0+vdwjidx0B,
241 vdwioffsetptr0+vdwjidx0C,
242 vdwioffsetptr0+vdwjidx0D,
243 vdwioffsetptr0+vdwjidx0E,
244 vdwioffsetptr0+vdwjidx0F,
245 vdwioffsetptr0+vdwjidx0G,
246 vdwioffsetptr0+vdwjidx0H,
249 /* Calculate table index by multiplying r with table scale and truncate to integer */
250 rt = _mm256_mul_ps(r00,vftabscale);
251 vfitab = _mm256_cvttps_epi32(rt);
252 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
253 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
254 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
255 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
256 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
257 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
259 /* COULOMB ELECTROSTATICS */
260 velec = _mm256_mul_ps(qq00,rinv00);
261 felec = _mm256_mul_ps(velec,rinvsq00);
263 /* CUBIC SPLINE TABLE DISPERSION */
264 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
265 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
266 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
267 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
268 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
269 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
270 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
271 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
272 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
273 Heps = _mm256_mul_ps(vfeps,H);
274 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
275 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
276 vvdw6 = _mm256_mul_ps(c6_00,VV);
277 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
278 fvdw6 = _mm256_mul_ps(c6_00,FF);
280 /* CUBIC SPLINE TABLE REPULSION */
281 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
282 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
283 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
284 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
285 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
286 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
287 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
288 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
289 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
290 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
291 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
292 Heps = _mm256_mul_ps(vfeps,H);
293 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
294 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
295 vvdw12 = _mm256_mul_ps(c12_00,VV);
296 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
297 fvdw12 = _mm256_mul_ps(c12_00,FF);
298 vvdw = _mm256_add_ps(vvdw12,vvdw6);
299 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
301 /* Update potential sum for this i atom from the interaction with this j atom. */
302 velecsum = _mm256_add_ps(velecsum,velec);
303 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
305 fscal = _mm256_add_ps(felec,fvdw);
307 /* Calculate temporary vectorial force */
308 tx = _mm256_mul_ps(fscal,dx00);
309 ty = _mm256_mul_ps(fscal,dy00);
310 tz = _mm256_mul_ps(fscal,dz00);
312 /* Update vectorial force */
313 fix0 = _mm256_add_ps(fix0,tx);
314 fiy0 = _mm256_add_ps(fiy0,ty);
315 fiz0 = _mm256_add_ps(fiz0,tz);
317 fjptrA = f+j_coord_offsetA;
318 fjptrB = f+j_coord_offsetB;
319 fjptrC = f+j_coord_offsetC;
320 fjptrD = f+j_coord_offsetD;
321 fjptrE = f+j_coord_offsetE;
322 fjptrF = f+j_coord_offsetF;
323 fjptrG = f+j_coord_offsetG;
324 fjptrH = f+j_coord_offsetH;
325 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
327 /* Inner loop uses 62 flops */
333 /* Get j neighbor index, and coordinate index */
334 jnrlistA = jjnr[jidx];
335 jnrlistB = jjnr[jidx+1];
336 jnrlistC = jjnr[jidx+2];
337 jnrlistD = jjnr[jidx+3];
338 jnrlistE = jjnr[jidx+4];
339 jnrlistF = jjnr[jidx+5];
340 jnrlistG = jjnr[jidx+6];
341 jnrlistH = jjnr[jidx+7];
342 /* Sign of each element will be negative for non-real atoms.
343 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
344 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
346 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
347 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
349 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
350 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
351 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
352 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
353 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
354 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
355 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
356 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
357 j_coord_offsetA = DIM*jnrA;
358 j_coord_offsetB = DIM*jnrB;
359 j_coord_offsetC = DIM*jnrC;
360 j_coord_offsetD = DIM*jnrD;
361 j_coord_offsetE = DIM*jnrE;
362 j_coord_offsetF = DIM*jnrF;
363 j_coord_offsetG = DIM*jnrG;
364 j_coord_offsetH = DIM*jnrH;
366 /* load j atom coordinates */
367 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
368 x+j_coord_offsetC,x+j_coord_offsetD,
369 x+j_coord_offsetE,x+j_coord_offsetF,
370 x+j_coord_offsetG,x+j_coord_offsetH,
373 /* Calculate displacement vector */
374 dx00 = _mm256_sub_ps(ix0,jx0);
375 dy00 = _mm256_sub_ps(iy0,jy0);
376 dz00 = _mm256_sub_ps(iz0,jz0);
378 /* Calculate squared distance and things based on it */
379 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
381 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
383 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
385 /* Load parameters for j particles */
386 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
387 charge+jnrC+0,charge+jnrD+0,
388 charge+jnrE+0,charge+jnrF+0,
389 charge+jnrG+0,charge+jnrH+0);
390 vdwjidx0A = 2*vdwtype[jnrA+0];
391 vdwjidx0B = 2*vdwtype[jnrB+0];
392 vdwjidx0C = 2*vdwtype[jnrC+0];
393 vdwjidx0D = 2*vdwtype[jnrD+0];
394 vdwjidx0E = 2*vdwtype[jnrE+0];
395 vdwjidx0F = 2*vdwtype[jnrF+0];
396 vdwjidx0G = 2*vdwtype[jnrG+0];
397 vdwjidx0H = 2*vdwtype[jnrH+0];
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
403 r00 = _mm256_mul_ps(rsq00,rinv00);
404 r00 = _mm256_andnot_ps(dummy_mask,r00);
406 /* Compute parameters for interactions between i and j atoms */
407 qq00 = _mm256_mul_ps(iq0,jq0);
408 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
409 vdwioffsetptr0+vdwjidx0B,
410 vdwioffsetptr0+vdwjidx0C,
411 vdwioffsetptr0+vdwjidx0D,
412 vdwioffsetptr0+vdwjidx0E,
413 vdwioffsetptr0+vdwjidx0F,
414 vdwioffsetptr0+vdwjidx0G,
415 vdwioffsetptr0+vdwjidx0H,
418 /* Calculate table index by multiplying r with table scale and truncate to integer */
419 rt = _mm256_mul_ps(r00,vftabscale);
420 vfitab = _mm256_cvttps_epi32(rt);
421 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
422 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
423 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
424 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
425 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
426 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
428 /* COULOMB ELECTROSTATICS */
429 velec = _mm256_mul_ps(qq00,rinv00);
430 felec = _mm256_mul_ps(velec,rinvsq00);
432 /* CUBIC SPLINE TABLE DISPERSION */
433 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
434 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
435 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
436 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
437 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
438 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
439 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
440 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
441 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
442 Heps = _mm256_mul_ps(vfeps,H);
443 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
444 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
445 vvdw6 = _mm256_mul_ps(c6_00,VV);
446 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
447 fvdw6 = _mm256_mul_ps(c6_00,FF);
449 /* CUBIC SPLINE TABLE REPULSION */
450 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
451 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
452 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
453 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
454 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
455 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
456 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
457 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
458 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
459 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
460 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
461 Heps = _mm256_mul_ps(vfeps,H);
462 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
463 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
464 vvdw12 = _mm256_mul_ps(c12_00,VV);
465 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
466 fvdw12 = _mm256_mul_ps(c12_00,FF);
467 vvdw = _mm256_add_ps(vvdw12,vvdw6);
468 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
470 /* Update potential sum for this i atom from the interaction with this j atom. */
471 velec = _mm256_andnot_ps(dummy_mask,velec);
472 velecsum = _mm256_add_ps(velecsum,velec);
473 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
474 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
476 fscal = _mm256_add_ps(felec,fvdw);
478 fscal = _mm256_andnot_ps(dummy_mask,fscal);
480 /* Calculate temporary vectorial force */
481 tx = _mm256_mul_ps(fscal,dx00);
482 ty = _mm256_mul_ps(fscal,dy00);
483 tz = _mm256_mul_ps(fscal,dz00);
485 /* Update vectorial force */
486 fix0 = _mm256_add_ps(fix0,tx);
487 fiy0 = _mm256_add_ps(fiy0,ty);
488 fiz0 = _mm256_add_ps(fiz0,tz);
490 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
491 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
492 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
493 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
494 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
495 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
496 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
497 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
498 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
500 /* Inner loop uses 63 flops */
503 /* End of innermost loop */
505 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
506 f+i_coord_offset,fshift+i_shift_offset);
509 /* Update potential energies */
510 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
511 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
513 /* Increment number of inner iterations */
514 inneriter += j_index_end - j_index_start;
516 /* Outer loop uses 9 flops */
519 /* Increment number of outer iterations */
522 /* Update outer/inner flops */
524 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*63);
527 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_avx_256_single
528 * Electrostatics interaction: Coulomb
529 * VdW interaction: CubicSplineTable
530 * Geometry: Particle-Particle
531 * Calculate force/pot: Force
534 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_avx_256_single
535 (t_nblist * gmx_restrict nlist,
536 rvec * gmx_restrict xx,
537 rvec * gmx_restrict ff,
538 t_forcerec * gmx_restrict fr,
539 t_mdatoms * gmx_restrict mdatoms,
540 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
541 t_nrnb * gmx_restrict nrnb)
543 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
544 * just 0 for non-waters.
545 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
546 * jnr indices corresponding to data put in the four positions in the SIMD register.
548 int i_shift_offset,i_coord_offset,outeriter,inneriter;
549 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
550 int jnrA,jnrB,jnrC,jnrD;
551 int jnrE,jnrF,jnrG,jnrH;
552 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
553 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
554 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
555 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
556 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
558 real *shiftvec,*fshift,*x,*f;
559 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
561 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
562 real * vdwioffsetptr0;
563 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
564 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
565 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
566 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
567 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
570 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
573 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
574 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
576 __m128i vfitab_lo,vfitab_hi;
577 __m128i ifour = _mm_set1_epi32(4);
578 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
580 __m256 dummy_mask,cutoff_mask;
581 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
582 __m256 one = _mm256_set1_ps(1.0);
583 __m256 two = _mm256_set1_ps(2.0);
589 jindex = nlist->jindex;
591 shiftidx = nlist->shift;
593 shiftvec = fr->shift_vec[0];
594 fshift = fr->fshift[0];
595 facel = _mm256_set1_ps(fr->epsfac);
596 charge = mdatoms->chargeA;
597 nvdwtype = fr->ntype;
599 vdwtype = mdatoms->typeA;
601 vftab = kernel_data->table_vdw->data;
602 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
604 /* Avoid stupid compiler warnings */
605 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
618 for(iidx=0;iidx<4*DIM;iidx++)
623 /* Start outer loop over neighborlists */
624 for(iidx=0; iidx<nri; iidx++)
626 /* Load shift vector for this list */
627 i_shift_offset = DIM*shiftidx[iidx];
629 /* Load limits for loop over neighbors */
630 j_index_start = jindex[iidx];
631 j_index_end = jindex[iidx+1];
633 /* Get outer coordinate index */
635 i_coord_offset = DIM*inr;
637 /* Load i particle coords and add shift vector */
638 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
640 fix0 = _mm256_setzero_ps();
641 fiy0 = _mm256_setzero_ps();
642 fiz0 = _mm256_setzero_ps();
644 /* Load parameters for i particles */
645 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
646 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
648 /* Start inner kernel loop */
649 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
652 /* Get j neighbor index, and coordinate index */
661 j_coord_offsetA = DIM*jnrA;
662 j_coord_offsetB = DIM*jnrB;
663 j_coord_offsetC = DIM*jnrC;
664 j_coord_offsetD = DIM*jnrD;
665 j_coord_offsetE = DIM*jnrE;
666 j_coord_offsetF = DIM*jnrF;
667 j_coord_offsetG = DIM*jnrG;
668 j_coord_offsetH = DIM*jnrH;
670 /* load j atom coordinates */
671 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
672 x+j_coord_offsetC,x+j_coord_offsetD,
673 x+j_coord_offsetE,x+j_coord_offsetF,
674 x+j_coord_offsetG,x+j_coord_offsetH,
677 /* Calculate displacement vector */
678 dx00 = _mm256_sub_ps(ix0,jx0);
679 dy00 = _mm256_sub_ps(iy0,jy0);
680 dz00 = _mm256_sub_ps(iz0,jz0);
682 /* Calculate squared distance and things based on it */
683 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
685 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
687 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
689 /* Load parameters for j particles */
690 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
691 charge+jnrC+0,charge+jnrD+0,
692 charge+jnrE+0,charge+jnrF+0,
693 charge+jnrG+0,charge+jnrH+0);
694 vdwjidx0A = 2*vdwtype[jnrA+0];
695 vdwjidx0B = 2*vdwtype[jnrB+0];
696 vdwjidx0C = 2*vdwtype[jnrC+0];
697 vdwjidx0D = 2*vdwtype[jnrD+0];
698 vdwjidx0E = 2*vdwtype[jnrE+0];
699 vdwjidx0F = 2*vdwtype[jnrF+0];
700 vdwjidx0G = 2*vdwtype[jnrG+0];
701 vdwjidx0H = 2*vdwtype[jnrH+0];
703 /**************************
704 * CALCULATE INTERACTIONS *
705 **************************/
707 r00 = _mm256_mul_ps(rsq00,rinv00);
709 /* Compute parameters for interactions between i and j atoms */
710 qq00 = _mm256_mul_ps(iq0,jq0);
711 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
712 vdwioffsetptr0+vdwjidx0B,
713 vdwioffsetptr0+vdwjidx0C,
714 vdwioffsetptr0+vdwjidx0D,
715 vdwioffsetptr0+vdwjidx0E,
716 vdwioffsetptr0+vdwjidx0F,
717 vdwioffsetptr0+vdwjidx0G,
718 vdwioffsetptr0+vdwjidx0H,
721 /* Calculate table index by multiplying r with table scale and truncate to integer */
722 rt = _mm256_mul_ps(r00,vftabscale);
723 vfitab = _mm256_cvttps_epi32(rt);
724 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
725 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
726 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
727 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
728 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
729 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
731 /* COULOMB ELECTROSTATICS */
732 velec = _mm256_mul_ps(qq00,rinv00);
733 felec = _mm256_mul_ps(velec,rinvsq00);
735 /* CUBIC SPLINE TABLE DISPERSION */
736 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
737 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
738 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
739 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
740 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
741 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
742 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
743 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
744 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
745 Heps = _mm256_mul_ps(vfeps,H);
746 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
747 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
748 fvdw6 = _mm256_mul_ps(c6_00,FF);
750 /* CUBIC SPLINE TABLE REPULSION */
751 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
752 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
753 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
754 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
755 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
756 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
757 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
758 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
759 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
760 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
761 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
762 Heps = _mm256_mul_ps(vfeps,H);
763 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
764 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
765 fvdw12 = _mm256_mul_ps(c12_00,FF);
766 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
768 fscal = _mm256_add_ps(felec,fvdw);
770 /* Calculate temporary vectorial force */
771 tx = _mm256_mul_ps(fscal,dx00);
772 ty = _mm256_mul_ps(fscal,dy00);
773 tz = _mm256_mul_ps(fscal,dz00);
775 /* Update vectorial force */
776 fix0 = _mm256_add_ps(fix0,tx);
777 fiy0 = _mm256_add_ps(fiy0,ty);
778 fiz0 = _mm256_add_ps(fiz0,tz);
780 fjptrA = f+j_coord_offsetA;
781 fjptrB = f+j_coord_offsetB;
782 fjptrC = f+j_coord_offsetC;
783 fjptrD = f+j_coord_offsetD;
784 fjptrE = f+j_coord_offsetE;
785 fjptrF = f+j_coord_offsetF;
786 fjptrG = f+j_coord_offsetG;
787 fjptrH = f+j_coord_offsetH;
788 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
790 /* Inner loop uses 53 flops */
796 /* Get j neighbor index, and coordinate index */
797 jnrlistA = jjnr[jidx];
798 jnrlistB = jjnr[jidx+1];
799 jnrlistC = jjnr[jidx+2];
800 jnrlistD = jjnr[jidx+3];
801 jnrlistE = jjnr[jidx+4];
802 jnrlistF = jjnr[jidx+5];
803 jnrlistG = jjnr[jidx+6];
804 jnrlistH = jjnr[jidx+7];
805 /* Sign of each element will be negative for non-real atoms.
806 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
807 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
809 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
810 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
812 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
813 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
814 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
815 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
816 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
817 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
818 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
819 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
820 j_coord_offsetA = DIM*jnrA;
821 j_coord_offsetB = DIM*jnrB;
822 j_coord_offsetC = DIM*jnrC;
823 j_coord_offsetD = DIM*jnrD;
824 j_coord_offsetE = DIM*jnrE;
825 j_coord_offsetF = DIM*jnrF;
826 j_coord_offsetG = DIM*jnrG;
827 j_coord_offsetH = DIM*jnrH;
829 /* load j atom coordinates */
830 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
831 x+j_coord_offsetC,x+j_coord_offsetD,
832 x+j_coord_offsetE,x+j_coord_offsetF,
833 x+j_coord_offsetG,x+j_coord_offsetH,
836 /* Calculate displacement vector */
837 dx00 = _mm256_sub_ps(ix0,jx0);
838 dy00 = _mm256_sub_ps(iy0,jy0);
839 dz00 = _mm256_sub_ps(iz0,jz0);
841 /* Calculate squared distance and things based on it */
842 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
844 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
846 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
848 /* Load parameters for j particles */
849 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
850 charge+jnrC+0,charge+jnrD+0,
851 charge+jnrE+0,charge+jnrF+0,
852 charge+jnrG+0,charge+jnrH+0);
853 vdwjidx0A = 2*vdwtype[jnrA+0];
854 vdwjidx0B = 2*vdwtype[jnrB+0];
855 vdwjidx0C = 2*vdwtype[jnrC+0];
856 vdwjidx0D = 2*vdwtype[jnrD+0];
857 vdwjidx0E = 2*vdwtype[jnrE+0];
858 vdwjidx0F = 2*vdwtype[jnrF+0];
859 vdwjidx0G = 2*vdwtype[jnrG+0];
860 vdwjidx0H = 2*vdwtype[jnrH+0];
862 /**************************
863 * CALCULATE INTERACTIONS *
864 **************************/
866 r00 = _mm256_mul_ps(rsq00,rinv00);
867 r00 = _mm256_andnot_ps(dummy_mask,r00);
869 /* Compute parameters for interactions between i and j atoms */
870 qq00 = _mm256_mul_ps(iq0,jq0);
871 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
872 vdwioffsetptr0+vdwjidx0B,
873 vdwioffsetptr0+vdwjidx0C,
874 vdwioffsetptr0+vdwjidx0D,
875 vdwioffsetptr0+vdwjidx0E,
876 vdwioffsetptr0+vdwjidx0F,
877 vdwioffsetptr0+vdwjidx0G,
878 vdwioffsetptr0+vdwjidx0H,
881 /* Calculate table index by multiplying r with table scale and truncate to integer */
882 rt = _mm256_mul_ps(r00,vftabscale);
883 vfitab = _mm256_cvttps_epi32(rt);
884 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
885 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
886 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
887 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
888 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
889 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
891 /* COULOMB ELECTROSTATICS */
892 velec = _mm256_mul_ps(qq00,rinv00);
893 felec = _mm256_mul_ps(velec,rinvsq00);
895 /* CUBIC SPLINE TABLE DISPERSION */
896 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
897 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
898 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
899 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
900 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
901 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
902 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
903 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
904 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
905 Heps = _mm256_mul_ps(vfeps,H);
906 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
907 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
908 fvdw6 = _mm256_mul_ps(c6_00,FF);
910 /* CUBIC SPLINE TABLE REPULSION */
911 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
912 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
913 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
914 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
915 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
916 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
917 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
918 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
919 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
920 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
921 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
922 Heps = _mm256_mul_ps(vfeps,H);
923 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
924 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
925 fvdw12 = _mm256_mul_ps(c12_00,FF);
926 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
928 fscal = _mm256_add_ps(felec,fvdw);
930 fscal = _mm256_andnot_ps(dummy_mask,fscal);
932 /* Calculate temporary vectorial force */
933 tx = _mm256_mul_ps(fscal,dx00);
934 ty = _mm256_mul_ps(fscal,dy00);
935 tz = _mm256_mul_ps(fscal,dz00);
937 /* Update vectorial force */
938 fix0 = _mm256_add_ps(fix0,tx);
939 fiy0 = _mm256_add_ps(fiy0,ty);
940 fiz0 = _mm256_add_ps(fiz0,tz);
942 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
943 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
944 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
945 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
946 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
947 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
948 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
949 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
950 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
952 /* Inner loop uses 54 flops */
955 /* End of innermost loop */
957 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
958 f+i_coord_offset,fshift+i_shift_offset);
960 /* Increment number of inner iterations */
961 inneriter += j_index_end - j_index_start;
963 /* Outer loop uses 7 flops */
966 /* Increment number of outer iterations */
969 /* Update outer/inner flops */
971 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*54);