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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_ElecGB_VdwCSTab_GeomP1P1_VF_avx_256_single
54 * Electrostatics interaction: GeneralizedBorn
55 * VdW interaction: CubicSplineTable
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecGB_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 __m128i gbitab_lo,gbitab_hi;
97 __m256 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
98 __m256 minushalf = _mm256_set1_ps(-0.5);
99 real *invsqrta,*dvda,*gbtab;
101 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
104 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
105 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
107 __m128i vfitab_lo,vfitab_hi;
108 __m128i ifour = _mm_set1_epi32(4);
109 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
111 __m256 dummy_mask,cutoff_mask;
112 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
113 __m256 one = _mm256_set1_ps(1.0);
114 __m256 two = _mm256_set1_ps(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm256_set1_ps(fr->epsfac);
127 charge = mdatoms->chargeA;
128 nvdwtype = fr->ntype;
130 vdwtype = mdatoms->typeA;
132 vftab = kernel_data->table_vdw->data;
133 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
135 invsqrta = fr->invsqrta;
137 gbtabscale = _mm256_set1_ps(fr->gbtab.scale);
138 gbtab = fr->gbtab.data;
139 gbinvepsdiff = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
141 /* Avoid stupid compiler warnings */
142 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
177 fix0 = _mm256_setzero_ps();
178 fiy0 = _mm256_setzero_ps();
179 fiz0 = _mm256_setzero_ps();
181 /* Load parameters for i particles */
182 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
183 isai0 = _mm256_set1_ps(invsqrta[inr+0]);
184 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
186 /* Reset potential sums */
187 velecsum = _mm256_setzero_ps();
188 vgbsum = _mm256_setzero_ps();
189 vvdwsum = _mm256_setzero_ps();
190 dvdasum = _mm256_setzero_ps();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
196 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
209 j_coord_offsetE = DIM*jnrE;
210 j_coord_offsetF = DIM*jnrF;
211 j_coord_offsetG = DIM*jnrG;
212 j_coord_offsetH = DIM*jnrH;
214 /* load j atom coordinates */
215 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
216 x+j_coord_offsetC,x+j_coord_offsetD,
217 x+j_coord_offsetE,x+j_coord_offsetF,
218 x+j_coord_offsetG,x+j_coord_offsetH,
221 /* Calculate displacement vector */
222 dx00 = _mm256_sub_ps(ix0,jx0);
223 dy00 = _mm256_sub_ps(iy0,jy0);
224 dz00 = _mm256_sub_ps(iz0,jz0);
226 /* Calculate squared distance and things based on it */
227 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
229 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
231 /* Load parameters for j particles */
232 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
233 charge+jnrC+0,charge+jnrD+0,
234 charge+jnrE+0,charge+jnrF+0,
235 charge+jnrG+0,charge+jnrH+0);
236 isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
237 invsqrta+jnrC+0,invsqrta+jnrD+0,
238 invsqrta+jnrE+0,invsqrta+jnrF+0,
239 invsqrta+jnrG+0,invsqrta+jnrH+0);
240 vdwjidx0A = 2*vdwtype[jnrA+0];
241 vdwjidx0B = 2*vdwtype[jnrB+0];
242 vdwjidx0C = 2*vdwtype[jnrC+0];
243 vdwjidx0D = 2*vdwtype[jnrD+0];
244 vdwjidx0E = 2*vdwtype[jnrE+0];
245 vdwjidx0F = 2*vdwtype[jnrF+0];
246 vdwjidx0G = 2*vdwtype[jnrG+0];
247 vdwjidx0H = 2*vdwtype[jnrH+0];
249 /**************************
250 * CALCULATE INTERACTIONS *
251 **************************/
253 r00 = _mm256_mul_ps(rsq00,rinv00);
255 /* Compute parameters for interactions between i and j atoms */
256 qq00 = _mm256_mul_ps(iq0,jq0);
257 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
258 vdwioffsetptr0+vdwjidx0B,
259 vdwioffsetptr0+vdwjidx0C,
260 vdwioffsetptr0+vdwjidx0D,
261 vdwioffsetptr0+vdwjidx0E,
262 vdwioffsetptr0+vdwjidx0F,
263 vdwioffsetptr0+vdwjidx0G,
264 vdwioffsetptr0+vdwjidx0H,
267 /* Calculate table index by multiplying r with table scale and truncate to integer */
268 rt = _mm256_mul_ps(r00,vftabscale);
269 vfitab = _mm256_cvttps_epi32(rt);
270 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
271 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
272 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
273 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
274 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
275 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
277 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
278 isaprod = _mm256_mul_ps(isai0,isaj0);
279 gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
280 gbscale = _mm256_mul_ps(isaprod,gbtabscale);
282 /* Calculate generalized born table index - this is a separate table from the normal one,
283 * but we use the same procedure by multiplying r with scale and truncating to integer.
285 rt = _mm256_mul_ps(r00,gbscale);
286 gbitab = _mm256_cvttps_epi32(rt);
287 gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
288 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
289 gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
290 gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
291 gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
292 gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
293 Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
294 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
295 F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
296 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
297 G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
298 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
299 H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
300 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
301 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
302 Heps = _mm256_mul_ps(gbeps,H);
303 Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
304 VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
305 vgb = _mm256_mul_ps(gbqqfactor,VV);
307 FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
308 fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
309 dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
310 dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
319 gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
320 _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
321 velec = _mm256_mul_ps(qq00,rinv00);
322 felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
324 /* CUBIC SPLINE TABLE DISPERSION */
325 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
326 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
327 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
328 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
329 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
330 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
331 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
332 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
333 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
334 Heps = _mm256_mul_ps(vfeps,H);
335 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
336 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
337 vvdw6 = _mm256_mul_ps(c6_00,VV);
338 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
339 fvdw6 = _mm256_mul_ps(c6_00,FF);
341 /* CUBIC SPLINE TABLE REPULSION */
342 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
343 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
344 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
345 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
346 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
347 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
348 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
349 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
350 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
351 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
352 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
353 Heps = _mm256_mul_ps(vfeps,H);
354 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
355 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
356 vvdw12 = _mm256_mul_ps(c12_00,VV);
357 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
358 fvdw12 = _mm256_mul_ps(c12_00,FF);
359 vvdw = _mm256_add_ps(vvdw12,vvdw6);
360 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velecsum = _mm256_add_ps(velecsum,velec);
364 vgbsum = _mm256_add_ps(vgbsum,vgb);
365 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
367 fscal = _mm256_add_ps(felec,fvdw);
369 /* Calculate temporary vectorial force */
370 tx = _mm256_mul_ps(fscal,dx00);
371 ty = _mm256_mul_ps(fscal,dy00);
372 tz = _mm256_mul_ps(fscal,dz00);
374 /* Update vectorial force */
375 fix0 = _mm256_add_ps(fix0,tx);
376 fiy0 = _mm256_add_ps(fiy0,ty);
377 fiz0 = _mm256_add_ps(fiz0,tz);
379 fjptrA = f+j_coord_offsetA;
380 fjptrB = f+j_coord_offsetB;
381 fjptrC = f+j_coord_offsetC;
382 fjptrD = f+j_coord_offsetD;
383 fjptrE = f+j_coord_offsetE;
384 fjptrF = f+j_coord_offsetF;
385 fjptrG = f+j_coord_offsetG;
386 fjptrH = f+j_coord_offsetH;
387 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
389 /* Inner loop uses 91 flops */
395 /* Get j neighbor index, and coordinate index */
396 jnrlistA = jjnr[jidx];
397 jnrlistB = jjnr[jidx+1];
398 jnrlistC = jjnr[jidx+2];
399 jnrlistD = jjnr[jidx+3];
400 jnrlistE = jjnr[jidx+4];
401 jnrlistF = jjnr[jidx+5];
402 jnrlistG = jjnr[jidx+6];
403 jnrlistH = jjnr[jidx+7];
404 /* Sign of each element will be negative for non-real atoms.
405 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
406 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
408 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
409 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
411 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
412 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
413 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
414 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
415 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
416 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
417 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
418 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
419 j_coord_offsetA = DIM*jnrA;
420 j_coord_offsetB = DIM*jnrB;
421 j_coord_offsetC = DIM*jnrC;
422 j_coord_offsetD = DIM*jnrD;
423 j_coord_offsetE = DIM*jnrE;
424 j_coord_offsetF = DIM*jnrF;
425 j_coord_offsetG = DIM*jnrG;
426 j_coord_offsetH = DIM*jnrH;
428 /* load j atom coordinates */
429 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
430 x+j_coord_offsetC,x+j_coord_offsetD,
431 x+j_coord_offsetE,x+j_coord_offsetF,
432 x+j_coord_offsetG,x+j_coord_offsetH,
435 /* Calculate displacement vector */
436 dx00 = _mm256_sub_ps(ix0,jx0);
437 dy00 = _mm256_sub_ps(iy0,jy0);
438 dz00 = _mm256_sub_ps(iz0,jz0);
440 /* Calculate squared distance and things based on it */
441 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
443 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
445 /* Load parameters for j particles */
446 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
447 charge+jnrC+0,charge+jnrD+0,
448 charge+jnrE+0,charge+jnrF+0,
449 charge+jnrG+0,charge+jnrH+0);
450 isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
451 invsqrta+jnrC+0,invsqrta+jnrD+0,
452 invsqrta+jnrE+0,invsqrta+jnrF+0,
453 invsqrta+jnrG+0,invsqrta+jnrH+0);
454 vdwjidx0A = 2*vdwtype[jnrA+0];
455 vdwjidx0B = 2*vdwtype[jnrB+0];
456 vdwjidx0C = 2*vdwtype[jnrC+0];
457 vdwjidx0D = 2*vdwtype[jnrD+0];
458 vdwjidx0E = 2*vdwtype[jnrE+0];
459 vdwjidx0F = 2*vdwtype[jnrF+0];
460 vdwjidx0G = 2*vdwtype[jnrG+0];
461 vdwjidx0H = 2*vdwtype[jnrH+0];
463 /**************************
464 * CALCULATE INTERACTIONS *
465 **************************/
467 r00 = _mm256_mul_ps(rsq00,rinv00);
468 r00 = _mm256_andnot_ps(dummy_mask,r00);
470 /* Compute parameters for interactions between i and j atoms */
471 qq00 = _mm256_mul_ps(iq0,jq0);
472 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
473 vdwioffsetptr0+vdwjidx0B,
474 vdwioffsetptr0+vdwjidx0C,
475 vdwioffsetptr0+vdwjidx0D,
476 vdwioffsetptr0+vdwjidx0E,
477 vdwioffsetptr0+vdwjidx0F,
478 vdwioffsetptr0+vdwjidx0G,
479 vdwioffsetptr0+vdwjidx0H,
482 /* Calculate table index by multiplying r with table scale and truncate to integer */
483 rt = _mm256_mul_ps(r00,vftabscale);
484 vfitab = _mm256_cvttps_epi32(rt);
485 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
486 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
487 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
488 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
489 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
490 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
492 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
493 isaprod = _mm256_mul_ps(isai0,isaj0);
494 gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
495 gbscale = _mm256_mul_ps(isaprod,gbtabscale);
497 /* Calculate generalized born table index - this is a separate table from the normal one,
498 * but we use the same procedure by multiplying r with scale and truncating to integer.
500 rt = _mm256_mul_ps(r00,gbscale);
501 gbitab = _mm256_cvttps_epi32(rt);
502 gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
503 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
504 gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
505 gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
506 gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
507 gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
508 Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
509 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
510 F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
511 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
512 G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
513 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
514 H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
515 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
516 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
517 Heps = _mm256_mul_ps(gbeps,H);
518 Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
519 VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
520 vgb = _mm256_mul_ps(gbqqfactor,VV);
522 FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
523 fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
524 dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
525 dvdatmp = _mm256_andnot_ps(dummy_mask,dvdatmp);
526 dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
527 /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
528 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
529 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
530 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
531 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
532 fjptrE = (jnrlistE>=0) ? dvda+jnrE : scratch;
533 fjptrF = (jnrlistF>=0) ? dvda+jnrF : scratch;
534 fjptrG = (jnrlistG>=0) ? dvda+jnrG : scratch;
535 fjptrH = (jnrlistH>=0) ? dvda+jnrH : scratch;
536 gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
537 _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
538 velec = _mm256_mul_ps(qq00,rinv00);
539 felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
541 /* CUBIC SPLINE TABLE DISPERSION */
542 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
543 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
544 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
545 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
546 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
547 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
548 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
549 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
550 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
551 Heps = _mm256_mul_ps(vfeps,H);
552 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
553 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
554 vvdw6 = _mm256_mul_ps(c6_00,VV);
555 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
556 fvdw6 = _mm256_mul_ps(c6_00,FF);
558 /* CUBIC SPLINE TABLE REPULSION */
559 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
560 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
561 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
562 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
563 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
564 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
565 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
566 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
567 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
568 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
569 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
570 Heps = _mm256_mul_ps(vfeps,H);
571 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
572 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
573 vvdw12 = _mm256_mul_ps(c12_00,VV);
574 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
575 fvdw12 = _mm256_mul_ps(c12_00,FF);
576 vvdw = _mm256_add_ps(vvdw12,vvdw6);
577 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
579 /* Update potential sum for this i atom from the interaction with this j atom. */
580 velec = _mm256_andnot_ps(dummy_mask,velec);
581 velecsum = _mm256_add_ps(velecsum,velec);
582 vgb = _mm256_andnot_ps(dummy_mask,vgb);
583 vgbsum = _mm256_add_ps(vgbsum,vgb);
584 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
585 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
587 fscal = _mm256_add_ps(felec,fvdw);
589 fscal = _mm256_andnot_ps(dummy_mask,fscal);
591 /* Calculate temporary vectorial force */
592 tx = _mm256_mul_ps(fscal,dx00);
593 ty = _mm256_mul_ps(fscal,dy00);
594 tz = _mm256_mul_ps(fscal,dz00);
596 /* Update vectorial force */
597 fix0 = _mm256_add_ps(fix0,tx);
598 fiy0 = _mm256_add_ps(fiy0,ty);
599 fiz0 = _mm256_add_ps(fiz0,tz);
601 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
602 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
603 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
604 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
605 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
606 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
607 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
608 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
609 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
611 /* Inner loop uses 92 flops */
614 /* End of innermost loop */
616 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
617 f+i_coord_offset,fshift+i_shift_offset);
620 /* Update potential energies */
621 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
622 gmx_mm256_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
623 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
624 dvdasum = _mm256_mul_ps(dvdasum, _mm256_mul_ps(isai0,isai0));
625 gmx_mm256_update_1pot_ps(dvdasum,dvda+inr);
627 /* Increment number of inner iterations */
628 inneriter += j_index_end - j_index_start;
630 /* Outer loop uses 10 flops */
633 /* Increment number of outer iterations */
636 /* Update outer/inner flops */
638 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*92);
641 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_single
642 * Electrostatics interaction: GeneralizedBorn
643 * VdW interaction: CubicSplineTable
644 * Geometry: Particle-Particle
645 * Calculate force/pot: Force
648 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_single
649 (t_nblist * gmx_restrict nlist,
650 rvec * gmx_restrict xx,
651 rvec * gmx_restrict ff,
652 t_forcerec * gmx_restrict fr,
653 t_mdatoms * gmx_restrict mdatoms,
654 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
655 t_nrnb * gmx_restrict nrnb)
657 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
658 * just 0 for non-waters.
659 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
660 * jnr indices corresponding to data put in the four positions in the SIMD register.
662 int i_shift_offset,i_coord_offset,outeriter,inneriter;
663 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
664 int jnrA,jnrB,jnrC,jnrD;
665 int jnrE,jnrF,jnrG,jnrH;
666 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
667 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
668 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
669 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
670 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
672 real *shiftvec,*fshift,*x,*f;
673 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
675 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
676 real * vdwioffsetptr0;
677 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
678 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
679 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
680 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
681 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
684 __m128i gbitab_lo,gbitab_hi;
685 __m256 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
686 __m256 minushalf = _mm256_set1_ps(-0.5);
687 real *invsqrta,*dvda,*gbtab;
689 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
692 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
693 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
695 __m128i vfitab_lo,vfitab_hi;
696 __m128i ifour = _mm_set1_epi32(4);
697 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
699 __m256 dummy_mask,cutoff_mask;
700 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
701 __m256 one = _mm256_set1_ps(1.0);
702 __m256 two = _mm256_set1_ps(2.0);
708 jindex = nlist->jindex;
710 shiftidx = nlist->shift;
712 shiftvec = fr->shift_vec[0];
713 fshift = fr->fshift[0];
714 facel = _mm256_set1_ps(fr->epsfac);
715 charge = mdatoms->chargeA;
716 nvdwtype = fr->ntype;
718 vdwtype = mdatoms->typeA;
720 vftab = kernel_data->table_vdw->data;
721 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
723 invsqrta = fr->invsqrta;
725 gbtabscale = _mm256_set1_ps(fr->gbtab.scale);
726 gbtab = fr->gbtab.data;
727 gbinvepsdiff = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
729 /* Avoid stupid compiler warnings */
730 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
743 for(iidx=0;iidx<4*DIM;iidx++)
748 /* Start outer loop over neighborlists */
749 for(iidx=0; iidx<nri; iidx++)
751 /* Load shift vector for this list */
752 i_shift_offset = DIM*shiftidx[iidx];
754 /* Load limits for loop over neighbors */
755 j_index_start = jindex[iidx];
756 j_index_end = jindex[iidx+1];
758 /* Get outer coordinate index */
760 i_coord_offset = DIM*inr;
762 /* Load i particle coords and add shift vector */
763 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
765 fix0 = _mm256_setzero_ps();
766 fiy0 = _mm256_setzero_ps();
767 fiz0 = _mm256_setzero_ps();
769 /* Load parameters for i particles */
770 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
771 isai0 = _mm256_set1_ps(invsqrta[inr+0]);
772 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
774 dvdasum = _mm256_setzero_ps();
776 /* Start inner kernel loop */
777 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
780 /* Get j neighbor index, and coordinate index */
789 j_coord_offsetA = DIM*jnrA;
790 j_coord_offsetB = DIM*jnrB;
791 j_coord_offsetC = DIM*jnrC;
792 j_coord_offsetD = DIM*jnrD;
793 j_coord_offsetE = DIM*jnrE;
794 j_coord_offsetF = DIM*jnrF;
795 j_coord_offsetG = DIM*jnrG;
796 j_coord_offsetH = DIM*jnrH;
798 /* load j atom coordinates */
799 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
800 x+j_coord_offsetC,x+j_coord_offsetD,
801 x+j_coord_offsetE,x+j_coord_offsetF,
802 x+j_coord_offsetG,x+j_coord_offsetH,
805 /* Calculate displacement vector */
806 dx00 = _mm256_sub_ps(ix0,jx0);
807 dy00 = _mm256_sub_ps(iy0,jy0);
808 dz00 = _mm256_sub_ps(iz0,jz0);
810 /* Calculate squared distance and things based on it */
811 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
813 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
815 /* Load parameters for j particles */
816 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
817 charge+jnrC+0,charge+jnrD+0,
818 charge+jnrE+0,charge+jnrF+0,
819 charge+jnrG+0,charge+jnrH+0);
820 isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
821 invsqrta+jnrC+0,invsqrta+jnrD+0,
822 invsqrta+jnrE+0,invsqrta+jnrF+0,
823 invsqrta+jnrG+0,invsqrta+jnrH+0);
824 vdwjidx0A = 2*vdwtype[jnrA+0];
825 vdwjidx0B = 2*vdwtype[jnrB+0];
826 vdwjidx0C = 2*vdwtype[jnrC+0];
827 vdwjidx0D = 2*vdwtype[jnrD+0];
828 vdwjidx0E = 2*vdwtype[jnrE+0];
829 vdwjidx0F = 2*vdwtype[jnrF+0];
830 vdwjidx0G = 2*vdwtype[jnrG+0];
831 vdwjidx0H = 2*vdwtype[jnrH+0];
833 /**************************
834 * CALCULATE INTERACTIONS *
835 **************************/
837 r00 = _mm256_mul_ps(rsq00,rinv00);
839 /* Compute parameters for interactions between i and j atoms */
840 qq00 = _mm256_mul_ps(iq0,jq0);
841 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
842 vdwioffsetptr0+vdwjidx0B,
843 vdwioffsetptr0+vdwjidx0C,
844 vdwioffsetptr0+vdwjidx0D,
845 vdwioffsetptr0+vdwjidx0E,
846 vdwioffsetptr0+vdwjidx0F,
847 vdwioffsetptr0+vdwjidx0G,
848 vdwioffsetptr0+vdwjidx0H,
851 /* Calculate table index by multiplying r with table scale and truncate to integer */
852 rt = _mm256_mul_ps(r00,vftabscale);
853 vfitab = _mm256_cvttps_epi32(rt);
854 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
855 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
856 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
857 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
858 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
859 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
861 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
862 isaprod = _mm256_mul_ps(isai0,isaj0);
863 gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
864 gbscale = _mm256_mul_ps(isaprod,gbtabscale);
866 /* Calculate generalized born table index - this is a separate table from the normal one,
867 * but we use the same procedure by multiplying r with scale and truncating to integer.
869 rt = _mm256_mul_ps(r00,gbscale);
870 gbitab = _mm256_cvttps_epi32(rt);
871 gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
872 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
873 gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
874 gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
875 gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
876 gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
877 Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
878 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
879 F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
880 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
881 G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
882 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
883 H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
884 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
885 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
886 Heps = _mm256_mul_ps(gbeps,H);
887 Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
888 VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
889 vgb = _mm256_mul_ps(gbqqfactor,VV);
891 FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
892 fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
893 dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
894 dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
903 gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
904 _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
905 velec = _mm256_mul_ps(qq00,rinv00);
906 felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
908 /* CUBIC SPLINE TABLE DISPERSION */
909 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
910 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
911 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
912 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
913 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
914 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
915 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
916 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
917 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
918 Heps = _mm256_mul_ps(vfeps,H);
919 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
920 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
921 fvdw6 = _mm256_mul_ps(c6_00,FF);
923 /* CUBIC SPLINE TABLE REPULSION */
924 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
925 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
926 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
927 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
928 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
929 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
930 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
931 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
932 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
933 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
934 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
935 Heps = _mm256_mul_ps(vfeps,H);
936 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
937 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
938 fvdw12 = _mm256_mul_ps(c12_00,FF);
939 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
941 fscal = _mm256_add_ps(felec,fvdw);
943 /* Calculate temporary vectorial force */
944 tx = _mm256_mul_ps(fscal,dx00);
945 ty = _mm256_mul_ps(fscal,dy00);
946 tz = _mm256_mul_ps(fscal,dz00);
948 /* Update vectorial force */
949 fix0 = _mm256_add_ps(fix0,tx);
950 fiy0 = _mm256_add_ps(fiy0,ty);
951 fiz0 = _mm256_add_ps(fiz0,tz);
953 fjptrA = f+j_coord_offsetA;
954 fjptrB = f+j_coord_offsetB;
955 fjptrC = f+j_coord_offsetC;
956 fjptrD = f+j_coord_offsetD;
957 fjptrE = f+j_coord_offsetE;
958 fjptrF = f+j_coord_offsetF;
959 fjptrG = f+j_coord_offsetG;
960 fjptrH = f+j_coord_offsetH;
961 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
963 /* Inner loop uses 81 flops */
969 /* Get j neighbor index, and coordinate index */
970 jnrlistA = jjnr[jidx];
971 jnrlistB = jjnr[jidx+1];
972 jnrlistC = jjnr[jidx+2];
973 jnrlistD = jjnr[jidx+3];
974 jnrlistE = jjnr[jidx+4];
975 jnrlistF = jjnr[jidx+5];
976 jnrlistG = jjnr[jidx+6];
977 jnrlistH = jjnr[jidx+7];
978 /* Sign of each element will be negative for non-real atoms.
979 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
980 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
982 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
983 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
985 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
986 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
987 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
988 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
989 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
990 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
991 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
992 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
993 j_coord_offsetA = DIM*jnrA;
994 j_coord_offsetB = DIM*jnrB;
995 j_coord_offsetC = DIM*jnrC;
996 j_coord_offsetD = DIM*jnrD;
997 j_coord_offsetE = DIM*jnrE;
998 j_coord_offsetF = DIM*jnrF;
999 j_coord_offsetG = DIM*jnrG;
1000 j_coord_offsetH = DIM*jnrH;
1002 /* load j atom coordinates */
1003 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1004 x+j_coord_offsetC,x+j_coord_offsetD,
1005 x+j_coord_offsetE,x+j_coord_offsetF,
1006 x+j_coord_offsetG,x+j_coord_offsetH,
1009 /* Calculate displacement vector */
1010 dx00 = _mm256_sub_ps(ix0,jx0);
1011 dy00 = _mm256_sub_ps(iy0,jy0);
1012 dz00 = _mm256_sub_ps(iz0,jz0);
1014 /* Calculate squared distance and things based on it */
1015 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1017 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1019 /* Load parameters for j particles */
1020 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1021 charge+jnrC+0,charge+jnrD+0,
1022 charge+jnrE+0,charge+jnrF+0,
1023 charge+jnrG+0,charge+jnrH+0);
1024 isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
1025 invsqrta+jnrC+0,invsqrta+jnrD+0,
1026 invsqrta+jnrE+0,invsqrta+jnrF+0,
1027 invsqrta+jnrG+0,invsqrta+jnrH+0);
1028 vdwjidx0A = 2*vdwtype[jnrA+0];
1029 vdwjidx0B = 2*vdwtype[jnrB+0];
1030 vdwjidx0C = 2*vdwtype[jnrC+0];
1031 vdwjidx0D = 2*vdwtype[jnrD+0];
1032 vdwjidx0E = 2*vdwtype[jnrE+0];
1033 vdwjidx0F = 2*vdwtype[jnrF+0];
1034 vdwjidx0G = 2*vdwtype[jnrG+0];
1035 vdwjidx0H = 2*vdwtype[jnrH+0];
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 r00 = _mm256_mul_ps(rsq00,rinv00);
1042 r00 = _mm256_andnot_ps(dummy_mask,r00);
1044 /* Compute parameters for interactions between i and j atoms */
1045 qq00 = _mm256_mul_ps(iq0,jq0);
1046 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1047 vdwioffsetptr0+vdwjidx0B,
1048 vdwioffsetptr0+vdwjidx0C,
1049 vdwioffsetptr0+vdwjidx0D,
1050 vdwioffsetptr0+vdwjidx0E,
1051 vdwioffsetptr0+vdwjidx0F,
1052 vdwioffsetptr0+vdwjidx0G,
1053 vdwioffsetptr0+vdwjidx0H,
1056 /* Calculate table index by multiplying r with table scale and truncate to integer */
1057 rt = _mm256_mul_ps(r00,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,3);
1064 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1066 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
1067 isaprod = _mm256_mul_ps(isai0,isaj0);
1068 gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
1069 gbscale = _mm256_mul_ps(isaprod,gbtabscale);
1071 /* Calculate generalized born table index - this is a separate table from the normal one,
1072 * but we use the same procedure by multiplying r with scale and truncating to integer.
1074 rt = _mm256_mul_ps(r00,gbscale);
1075 gbitab = _mm256_cvttps_epi32(rt);
1076 gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1077 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1078 gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
1079 gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
1080 gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
1081 gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
1082 Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
1083 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
1084 F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
1085 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
1086 G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
1087 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
1088 H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
1089 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
1090 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1091 Heps = _mm256_mul_ps(gbeps,H);
1092 Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
1093 VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
1094 vgb = _mm256_mul_ps(gbqqfactor,VV);
1096 FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1097 fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
1098 dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
1099 dvdatmp = _mm256_andnot_ps(dummy_mask,dvdatmp);
1100 dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
1101 /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
1102 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
1103 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
1104 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
1105 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
1106 fjptrE = (jnrlistE>=0) ? dvda+jnrE : scratch;
1107 fjptrF = (jnrlistF>=0) ? dvda+jnrF : scratch;
1108 fjptrG = (jnrlistG>=0) ? dvda+jnrG : scratch;
1109 fjptrH = (jnrlistH>=0) ? dvda+jnrH : scratch;
1110 gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1111 _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
1112 velec = _mm256_mul_ps(qq00,rinv00);
1113 felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
1115 /* CUBIC SPLINE TABLE DISPERSION */
1116 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1117 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1118 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1119 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1120 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1121 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1122 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1123 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1124 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1125 Heps = _mm256_mul_ps(vfeps,H);
1126 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1127 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1128 fvdw6 = _mm256_mul_ps(c6_00,FF);
1130 /* CUBIC SPLINE TABLE REPULSION */
1131 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1132 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1133 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1134 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1135 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1136 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1137 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1138 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1139 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1140 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1141 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1142 Heps = _mm256_mul_ps(vfeps,H);
1143 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1144 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1145 fvdw12 = _mm256_mul_ps(c12_00,FF);
1146 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1148 fscal = _mm256_add_ps(felec,fvdw);
1150 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1152 /* Calculate temporary vectorial force */
1153 tx = _mm256_mul_ps(fscal,dx00);
1154 ty = _mm256_mul_ps(fscal,dy00);
1155 tz = _mm256_mul_ps(fscal,dz00);
1157 /* Update vectorial force */
1158 fix0 = _mm256_add_ps(fix0,tx);
1159 fiy0 = _mm256_add_ps(fiy0,ty);
1160 fiz0 = _mm256_add_ps(fiz0,tz);
1162 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1163 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1164 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1165 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1166 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1167 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1168 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1169 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1170 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
1172 /* Inner loop uses 82 flops */
1175 /* End of innermost loop */
1177 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
1178 f+i_coord_offset,fshift+i_shift_offset);
1180 dvdasum = _mm256_mul_ps(dvdasum, _mm256_mul_ps(isai0,isai0));
1181 gmx_mm256_update_1pot_ps(dvdasum,dvda+inr);
1183 /* Increment number of inner iterations */
1184 inneriter += j_index_end - j_index_start;
1186 /* Outer loop uses 7 flops */
1189 /* Increment number of outer iterations */
1192 /* Update outer/inner flops */
1194 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*82);