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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.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_VdwCSTab_GeomW3P1_VF_avx_256_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwCSTab_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_vdw->data;
134 vftabscale = _mm256_set1_ps(kernel_data->table_elec_vdw->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 /* Load parameters for j particles */
244 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
245 charge+jnrC+0,charge+jnrD+0,
246 charge+jnrE+0,charge+jnrF+0,
247 charge+jnrG+0,charge+jnrH+0);
248 vdwjidx0A = 2*vdwtype[jnrA+0];
249 vdwjidx0B = 2*vdwtype[jnrB+0];
250 vdwjidx0C = 2*vdwtype[jnrC+0];
251 vdwjidx0D = 2*vdwtype[jnrD+0];
252 vdwjidx0E = 2*vdwtype[jnrE+0];
253 vdwjidx0F = 2*vdwtype[jnrF+0];
254 vdwjidx0G = 2*vdwtype[jnrG+0];
255 vdwjidx0H = 2*vdwtype[jnrH+0];
257 fjx0 = _mm256_setzero_ps();
258 fjy0 = _mm256_setzero_ps();
259 fjz0 = _mm256_setzero_ps();
261 /**************************
262 * CALCULATE INTERACTIONS *
263 **************************/
265 r00 = _mm256_mul_ps(rsq00,rinv00);
267 /* Compute parameters for interactions between i and j atoms */
268 qq00 = _mm256_mul_ps(iq0,jq0);
269 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
270 vdwioffsetptr0+vdwjidx0B,
271 vdwioffsetptr0+vdwjidx0C,
272 vdwioffsetptr0+vdwjidx0D,
273 vdwioffsetptr0+vdwjidx0E,
274 vdwioffsetptr0+vdwjidx0F,
275 vdwioffsetptr0+vdwjidx0G,
276 vdwioffsetptr0+vdwjidx0H,
279 /* Calculate table index by multiplying r with table scale and truncate to integer */
280 rt = _mm256_mul_ps(r00,vftabscale);
281 vfitab = _mm256_cvttps_epi32(rt);
282 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
283 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
284 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
285 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
286 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
287 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
289 /* CUBIC SPLINE TABLE ELECTROSTATICS */
290 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
291 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
292 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
293 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
294 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
295 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
296 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
297 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
298 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
299 Heps = _mm256_mul_ps(vfeps,H);
300 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
301 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
302 velec = _mm256_mul_ps(qq00,VV);
303 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
304 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
306 /* CUBIC SPLINE TABLE DISPERSION */
307 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
308 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
309 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
310 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
311 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
312 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
313 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
314 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
315 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
316 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
317 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
318 Heps = _mm256_mul_ps(vfeps,H);
319 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
320 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
321 vvdw6 = _mm256_mul_ps(c6_00,VV);
322 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
323 fvdw6 = _mm256_mul_ps(c6_00,FF);
325 /* CUBIC SPLINE TABLE REPULSION */
326 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
327 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
328 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
329 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
330 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
331 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
332 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
333 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
334 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
335 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
336 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
337 Heps = _mm256_mul_ps(vfeps,H);
338 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
339 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
340 vvdw12 = _mm256_mul_ps(c12_00,VV);
341 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
342 fvdw12 = _mm256_mul_ps(c12_00,FF);
343 vvdw = _mm256_add_ps(vvdw12,vvdw6);
344 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velecsum = _mm256_add_ps(velecsum,velec);
348 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
350 fscal = _mm256_add_ps(felec,fvdw);
352 /* Calculate temporary vectorial force */
353 tx = _mm256_mul_ps(fscal,dx00);
354 ty = _mm256_mul_ps(fscal,dy00);
355 tz = _mm256_mul_ps(fscal,dz00);
357 /* Update vectorial force */
358 fix0 = _mm256_add_ps(fix0,tx);
359 fiy0 = _mm256_add_ps(fiy0,ty);
360 fiz0 = _mm256_add_ps(fiz0,tz);
362 fjx0 = _mm256_add_ps(fjx0,tx);
363 fjy0 = _mm256_add_ps(fjy0,ty);
364 fjz0 = _mm256_add_ps(fjz0,tz);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 r10 = _mm256_mul_ps(rsq10,rinv10);
372 /* Compute parameters for interactions between i and j atoms */
373 qq10 = _mm256_mul_ps(iq1,jq0);
375 /* Calculate table index by multiplying r with table scale and truncate to integer */
376 rt = _mm256_mul_ps(r10,vftabscale);
377 vfitab = _mm256_cvttps_epi32(rt);
378 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
379 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
380 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
381 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
382 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
383 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
385 /* CUBIC SPLINE TABLE ELECTROSTATICS */
386 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
387 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
388 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
389 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
390 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
391 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
392 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
393 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
394 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
395 Heps = _mm256_mul_ps(vfeps,H);
396 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
397 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
398 velec = _mm256_mul_ps(qq10,VV);
399 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
400 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
402 /* Update potential sum for this i atom from the interaction with this j atom. */
403 velecsum = _mm256_add_ps(velecsum,velec);
407 /* Calculate temporary vectorial force */
408 tx = _mm256_mul_ps(fscal,dx10);
409 ty = _mm256_mul_ps(fscal,dy10);
410 tz = _mm256_mul_ps(fscal,dz10);
412 /* Update vectorial force */
413 fix1 = _mm256_add_ps(fix1,tx);
414 fiy1 = _mm256_add_ps(fiy1,ty);
415 fiz1 = _mm256_add_ps(fiz1,tz);
417 fjx0 = _mm256_add_ps(fjx0,tx);
418 fjy0 = _mm256_add_ps(fjy0,ty);
419 fjz0 = _mm256_add_ps(fjz0,tz);
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 r20 = _mm256_mul_ps(rsq20,rinv20);
427 /* Compute parameters for interactions between i and j atoms */
428 qq20 = _mm256_mul_ps(iq2,jq0);
430 /* Calculate table index by multiplying r with table scale and truncate to integer */
431 rt = _mm256_mul_ps(r20,vftabscale);
432 vfitab = _mm256_cvttps_epi32(rt);
433 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
434 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
435 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
436 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
437 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
438 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
440 /* CUBIC SPLINE TABLE ELECTROSTATICS */
441 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
442 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
443 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
444 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
445 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
446 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
447 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
448 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
449 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
450 Heps = _mm256_mul_ps(vfeps,H);
451 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
452 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
453 velec = _mm256_mul_ps(qq20,VV);
454 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
455 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
457 /* Update potential sum for this i atom from the interaction with this j atom. */
458 velecsum = _mm256_add_ps(velecsum,velec);
462 /* Calculate temporary vectorial force */
463 tx = _mm256_mul_ps(fscal,dx20);
464 ty = _mm256_mul_ps(fscal,dy20);
465 tz = _mm256_mul_ps(fscal,dz20);
467 /* Update vectorial force */
468 fix2 = _mm256_add_ps(fix2,tx);
469 fiy2 = _mm256_add_ps(fiy2,ty);
470 fiz2 = _mm256_add_ps(fiz2,tz);
472 fjx0 = _mm256_add_ps(fjx0,tx);
473 fjy0 = _mm256_add_ps(fjy0,ty);
474 fjz0 = _mm256_add_ps(fjz0,tz);
476 fjptrA = f+j_coord_offsetA;
477 fjptrB = f+j_coord_offsetB;
478 fjptrC = f+j_coord_offsetC;
479 fjptrD = f+j_coord_offsetD;
480 fjptrE = f+j_coord_offsetE;
481 fjptrF = f+j_coord_offsetF;
482 fjptrG = f+j_coord_offsetG;
483 fjptrH = f+j_coord_offsetH;
485 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
487 /* Inner loop uses 162 flops */
493 /* Get j neighbor index, and coordinate index */
494 jnrlistA = jjnr[jidx];
495 jnrlistB = jjnr[jidx+1];
496 jnrlistC = jjnr[jidx+2];
497 jnrlistD = jjnr[jidx+3];
498 jnrlistE = jjnr[jidx+4];
499 jnrlistF = jjnr[jidx+5];
500 jnrlistG = jjnr[jidx+6];
501 jnrlistH = jjnr[jidx+7];
502 /* Sign of each element will be negative for non-real atoms.
503 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
504 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
506 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
507 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
509 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
510 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
511 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
512 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
513 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
514 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
515 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
516 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
517 j_coord_offsetA = DIM*jnrA;
518 j_coord_offsetB = DIM*jnrB;
519 j_coord_offsetC = DIM*jnrC;
520 j_coord_offsetD = DIM*jnrD;
521 j_coord_offsetE = DIM*jnrE;
522 j_coord_offsetF = DIM*jnrF;
523 j_coord_offsetG = DIM*jnrG;
524 j_coord_offsetH = DIM*jnrH;
526 /* load j atom coordinates */
527 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
528 x+j_coord_offsetC,x+j_coord_offsetD,
529 x+j_coord_offsetE,x+j_coord_offsetF,
530 x+j_coord_offsetG,x+j_coord_offsetH,
533 /* Calculate displacement vector */
534 dx00 = _mm256_sub_ps(ix0,jx0);
535 dy00 = _mm256_sub_ps(iy0,jy0);
536 dz00 = _mm256_sub_ps(iz0,jz0);
537 dx10 = _mm256_sub_ps(ix1,jx0);
538 dy10 = _mm256_sub_ps(iy1,jy0);
539 dz10 = _mm256_sub_ps(iz1,jz0);
540 dx20 = _mm256_sub_ps(ix2,jx0);
541 dy20 = _mm256_sub_ps(iy2,jy0);
542 dz20 = _mm256_sub_ps(iz2,jz0);
544 /* Calculate squared distance and things based on it */
545 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
546 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
547 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
549 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
550 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
551 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
553 /* Load parameters for j particles */
554 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
555 charge+jnrC+0,charge+jnrD+0,
556 charge+jnrE+0,charge+jnrF+0,
557 charge+jnrG+0,charge+jnrH+0);
558 vdwjidx0A = 2*vdwtype[jnrA+0];
559 vdwjidx0B = 2*vdwtype[jnrB+0];
560 vdwjidx0C = 2*vdwtype[jnrC+0];
561 vdwjidx0D = 2*vdwtype[jnrD+0];
562 vdwjidx0E = 2*vdwtype[jnrE+0];
563 vdwjidx0F = 2*vdwtype[jnrF+0];
564 vdwjidx0G = 2*vdwtype[jnrG+0];
565 vdwjidx0H = 2*vdwtype[jnrH+0];
567 fjx0 = _mm256_setzero_ps();
568 fjy0 = _mm256_setzero_ps();
569 fjz0 = _mm256_setzero_ps();
571 /**************************
572 * CALCULATE INTERACTIONS *
573 **************************/
575 r00 = _mm256_mul_ps(rsq00,rinv00);
576 r00 = _mm256_andnot_ps(dummy_mask,r00);
578 /* Compute parameters for interactions between i and j atoms */
579 qq00 = _mm256_mul_ps(iq0,jq0);
580 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
581 vdwioffsetptr0+vdwjidx0B,
582 vdwioffsetptr0+vdwjidx0C,
583 vdwioffsetptr0+vdwjidx0D,
584 vdwioffsetptr0+vdwjidx0E,
585 vdwioffsetptr0+vdwjidx0F,
586 vdwioffsetptr0+vdwjidx0G,
587 vdwioffsetptr0+vdwjidx0H,
590 /* Calculate table index by multiplying r with table scale and truncate to integer */
591 rt = _mm256_mul_ps(r00,vftabscale);
592 vfitab = _mm256_cvttps_epi32(rt);
593 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
594 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
595 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
596 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
597 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
598 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
600 /* CUBIC SPLINE TABLE ELECTROSTATICS */
601 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
602 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
603 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
604 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
605 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
606 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
607 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
608 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
609 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
610 Heps = _mm256_mul_ps(vfeps,H);
611 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
612 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
613 velec = _mm256_mul_ps(qq00,VV);
614 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
615 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
617 /* CUBIC SPLINE TABLE DISPERSION */
618 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
619 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
620 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
621 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
622 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
623 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
624 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
625 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
626 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
627 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
628 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
629 Heps = _mm256_mul_ps(vfeps,H);
630 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
631 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
632 vvdw6 = _mm256_mul_ps(c6_00,VV);
633 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
634 fvdw6 = _mm256_mul_ps(c6_00,FF);
636 /* CUBIC SPLINE TABLE REPULSION */
637 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
638 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
639 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
640 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
641 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
642 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
643 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
644 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
645 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
646 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
647 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
648 Heps = _mm256_mul_ps(vfeps,H);
649 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
650 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
651 vvdw12 = _mm256_mul_ps(c12_00,VV);
652 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
653 fvdw12 = _mm256_mul_ps(c12_00,FF);
654 vvdw = _mm256_add_ps(vvdw12,vvdw6);
655 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
657 /* Update potential sum for this i atom from the interaction with this j atom. */
658 velec = _mm256_andnot_ps(dummy_mask,velec);
659 velecsum = _mm256_add_ps(velecsum,velec);
660 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
661 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
663 fscal = _mm256_add_ps(felec,fvdw);
665 fscal = _mm256_andnot_ps(dummy_mask,fscal);
667 /* Calculate temporary vectorial force */
668 tx = _mm256_mul_ps(fscal,dx00);
669 ty = _mm256_mul_ps(fscal,dy00);
670 tz = _mm256_mul_ps(fscal,dz00);
672 /* Update vectorial force */
673 fix0 = _mm256_add_ps(fix0,tx);
674 fiy0 = _mm256_add_ps(fiy0,ty);
675 fiz0 = _mm256_add_ps(fiz0,tz);
677 fjx0 = _mm256_add_ps(fjx0,tx);
678 fjy0 = _mm256_add_ps(fjy0,ty);
679 fjz0 = _mm256_add_ps(fjz0,tz);
681 /**************************
682 * CALCULATE INTERACTIONS *
683 **************************/
685 r10 = _mm256_mul_ps(rsq10,rinv10);
686 r10 = _mm256_andnot_ps(dummy_mask,r10);
688 /* Compute parameters for interactions between i and j atoms */
689 qq10 = _mm256_mul_ps(iq1,jq0);
691 /* Calculate table index by multiplying r with table scale and truncate to integer */
692 rt = _mm256_mul_ps(r10,vftabscale);
693 vfitab = _mm256_cvttps_epi32(rt);
694 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
695 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
696 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
697 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
698 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
699 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
701 /* CUBIC SPLINE TABLE ELECTROSTATICS */
702 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
703 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
704 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
705 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
706 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
707 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
708 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
709 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
710 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
711 Heps = _mm256_mul_ps(vfeps,H);
712 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
713 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
714 velec = _mm256_mul_ps(qq10,VV);
715 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
716 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
718 /* Update potential sum for this i atom from the interaction with this j atom. */
719 velec = _mm256_andnot_ps(dummy_mask,velec);
720 velecsum = _mm256_add_ps(velecsum,velec);
724 fscal = _mm256_andnot_ps(dummy_mask,fscal);
726 /* Calculate temporary vectorial force */
727 tx = _mm256_mul_ps(fscal,dx10);
728 ty = _mm256_mul_ps(fscal,dy10);
729 tz = _mm256_mul_ps(fscal,dz10);
731 /* Update vectorial force */
732 fix1 = _mm256_add_ps(fix1,tx);
733 fiy1 = _mm256_add_ps(fiy1,ty);
734 fiz1 = _mm256_add_ps(fiz1,tz);
736 fjx0 = _mm256_add_ps(fjx0,tx);
737 fjy0 = _mm256_add_ps(fjy0,ty);
738 fjz0 = _mm256_add_ps(fjz0,tz);
740 /**************************
741 * CALCULATE INTERACTIONS *
742 **************************/
744 r20 = _mm256_mul_ps(rsq20,rinv20);
745 r20 = _mm256_andnot_ps(dummy_mask,r20);
747 /* Compute parameters for interactions between i and j atoms */
748 qq20 = _mm256_mul_ps(iq2,jq0);
750 /* Calculate table index by multiplying r with table scale and truncate to integer */
751 rt = _mm256_mul_ps(r20,vftabscale);
752 vfitab = _mm256_cvttps_epi32(rt);
753 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
754 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
755 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
756 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
757 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
758 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
760 /* CUBIC SPLINE TABLE ELECTROSTATICS */
761 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
762 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
763 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
764 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
765 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
766 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
767 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
768 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
769 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
770 Heps = _mm256_mul_ps(vfeps,H);
771 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
772 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
773 velec = _mm256_mul_ps(qq20,VV);
774 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
775 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
777 /* Update potential sum for this i atom from the interaction with this j atom. */
778 velec = _mm256_andnot_ps(dummy_mask,velec);
779 velecsum = _mm256_add_ps(velecsum,velec);
783 fscal = _mm256_andnot_ps(dummy_mask,fscal);
785 /* Calculate temporary vectorial force */
786 tx = _mm256_mul_ps(fscal,dx20);
787 ty = _mm256_mul_ps(fscal,dy20);
788 tz = _mm256_mul_ps(fscal,dz20);
790 /* Update vectorial force */
791 fix2 = _mm256_add_ps(fix2,tx);
792 fiy2 = _mm256_add_ps(fiy2,ty);
793 fiz2 = _mm256_add_ps(fiz2,tz);
795 fjx0 = _mm256_add_ps(fjx0,tx);
796 fjy0 = _mm256_add_ps(fjy0,ty);
797 fjz0 = _mm256_add_ps(fjz0,tz);
799 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
800 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
801 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
802 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
803 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
804 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
805 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
806 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
808 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
810 /* Inner loop uses 165 flops */
813 /* End of innermost loop */
815 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
816 f+i_coord_offset,fshift+i_shift_offset);
819 /* Update potential energies */
820 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
821 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
823 /* Increment number of inner iterations */
824 inneriter += j_index_end - j_index_start;
826 /* Outer loop uses 20 flops */
829 /* Increment number of outer iterations */
832 /* Update outer/inner flops */
834 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*165);
837 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_256_single
838 * Electrostatics interaction: CubicSplineTable
839 * VdW interaction: CubicSplineTable
840 * Geometry: Water3-Particle
841 * Calculate force/pot: Force
844 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_256_single
845 (t_nblist * gmx_restrict nlist,
846 rvec * gmx_restrict xx,
847 rvec * gmx_restrict ff,
848 t_forcerec * gmx_restrict fr,
849 t_mdatoms * gmx_restrict mdatoms,
850 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
851 t_nrnb * gmx_restrict nrnb)
853 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
854 * just 0 for non-waters.
855 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
856 * jnr indices corresponding to data put in the four positions in the SIMD register.
858 int i_shift_offset,i_coord_offset,outeriter,inneriter;
859 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
860 int jnrA,jnrB,jnrC,jnrD;
861 int jnrE,jnrF,jnrG,jnrH;
862 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
863 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
864 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
865 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
866 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
868 real *shiftvec,*fshift,*x,*f;
869 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
871 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
872 real * vdwioffsetptr0;
873 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
874 real * vdwioffsetptr1;
875 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
876 real * vdwioffsetptr2;
877 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
878 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
879 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
880 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
881 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
882 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
883 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
886 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
889 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
890 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
892 __m128i vfitab_lo,vfitab_hi;
893 __m128i ifour = _mm_set1_epi32(4);
894 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
896 __m256 dummy_mask,cutoff_mask;
897 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
898 __m256 one = _mm256_set1_ps(1.0);
899 __m256 two = _mm256_set1_ps(2.0);
905 jindex = nlist->jindex;
907 shiftidx = nlist->shift;
909 shiftvec = fr->shift_vec[0];
910 fshift = fr->fshift[0];
911 facel = _mm256_set1_ps(fr->epsfac);
912 charge = mdatoms->chargeA;
913 nvdwtype = fr->ntype;
915 vdwtype = mdatoms->typeA;
917 vftab = kernel_data->table_elec_vdw->data;
918 vftabscale = _mm256_set1_ps(kernel_data->table_elec_vdw->scale);
920 /* Setup water-specific parameters */
921 inr = nlist->iinr[0];
922 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
923 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
924 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
925 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
927 /* Avoid stupid compiler warnings */
928 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
941 for(iidx=0;iidx<4*DIM;iidx++)
946 /* Start outer loop over neighborlists */
947 for(iidx=0; iidx<nri; iidx++)
949 /* Load shift vector for this list */
950 i_shift_offset = DIM*shiftidx[iidx];
952 /* Load limits for loop over neighbors */
953 j_index_start = jindex[iidx];
954 j_index_end = jindex[iidx+1];
956 /* Get outer coordinate index */
958 i_coord_offset = DIM*inr;
960 /* Load i particle coords and add shift vector */
961 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
962 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
964 fix0 = _mm256_setzero_ps();
965 fiy0 = _mm256_setzero_ps();
966 fiz0 = _mm256_setzero_ps();
967 fix1 = _mm256_setzero_ps();
968 fiy1 = _mm256_setzero_ps();
969 fiz1 = _mm256_setzero_ps();
970 fix2 = _mm256_setzero_ps();
971 fiy2 = _mm256_setzero_ps();
972 fiz2 = _mm256_setzero_ps();
974 /* Start inner kernel loop */
975 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
978 /* Get j neighbor index, and coordinate index */
987 j_coord_offsetA = DIM*jnrA;
988 j_coord_offsetB = DIM*jnrB;
989 j_coord_offsetC = DIM*jnrC;
990 j_coord_offsetD = DIM*jnrD;
991 j_coord_offsetE = DIM*jnrE;
992 j_coord_offsetF = DIM*jnrF;
993 j_coord_offsetG = DIM*jnrG;
994 j_coord_offsetH = DIM*jnrH;
996 /* load j atom coordinates */
997 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
998 x+j_coord_offsetC,x+j_coord_offsetD,
999 x+j_coord_offsetE,x+j_coord_offsetF,
1000 x+j_coord_offsetG,x+j_coord_offsetH,
1003 /* Calculate displacement vector */
1004 dx00 = _mm256_sub_ps(ix0,jx0);
1005 dy00 = _mm256_sub_ps(iy0,jy0);
1006 dz00 = _mm256_sub_ps(iz0,jz0);
1007 dx10 = _mm256_sub_ps(ix1,jx0);
1008 dy10 = _mm256_sub_ps(iy1,jy0);
1009 dz10 = _mm256_sub_ps(iz1,jz0);
1010 dx20 = _mm256_sub_ps(ix2,jx0);
1011 dy20 = _mm256_sub_ps(iy2,jy0);
1012 dz20 = _mm256_sub_ps(iz2,jz0);
1014 /* Calculate squared distance and things based on it */
1015 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1016 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1017 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1019 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1020 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1021 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1023 /* Load parameters for j particles */
1024 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1025 charge+jnrC+0,charge+jnrD+0,
1026 charge+jnrE+0,charge+jnrF+0,
1027 charge+jnrG+0,charge+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 fjx0 = _mm256_setzero_ps();
1038 fjy0 = _mm256_setzero_ps();
1039 fjz0 = _mm256_setzero_ps();
1041 /**************************
1042 * CALCULATE INTERACTIONS *
1043 **************************/
1045 r00 = _mm256_mul_ps(rsq00,rinv00);
1047 /* Compute parameters for interactions between i and j atoms */
1048 qq00 = _mm256_mul_ps(iq0,jq0);
1049 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1050 vdwioffsetptr0+vdwjidx0B,
1051 vdwioffsetptr0+vdwjidx0C,
1052 vdwioffsetptr0+vdwjidx0D,
1053 vdwioffsetptr0+vdwjidx0E,
1054 vdwioffsetptr0+vdwjidx0F,
1055 vdwioffsetptr0+vdwjidx0G,
1056 vdwioffsetptr0+vdwjidx0H,
1059 /* Calculate table index by multiplying r with table scale and truncate to integer */
1060 rt = _mm256_mul_ps(r00,vftabscale);
1061 vfitab = _mm256_cvttps_epi32(rt);
1062 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1063 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1064 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1065 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1066 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1067 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1069 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1070 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1071 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1072 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1073 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1074 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1075 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1076 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1077 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1078 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1079 Heps = _mm256_mul_ps(vfeps,H);
1080 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1081 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1082 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
1084 /* CUBIC SPLINE TABLE DISPERSION */
1085 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1086 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1087 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1088 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1089 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1090 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1091 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1092 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1093 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1094 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1095 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1096 Heps = _mm256_mul_ps(vfeps,H);
1097 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1098 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1099 fvdw6 = _mm256_mul_ps(c6_00,FF);
1101 /* CUBIC SPLINE TABLE REPULSION */
1102 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1103 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1104 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1105 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1106 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1107 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1108 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1109 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1110 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1111 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1112 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1113 Heps = _mm256_mul_ps(vfeps,H);
1114 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1115 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1116 fvdw12 = _mm256_mul_ps(c12_00,FF);
1117 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1119 fscal = _mm256_add_ps(felec,fvdw);
1121 /* Calculate temporary vectorial force */
1122 tx = _mm256_mul_ps(fscal,dx00);
1123 ty = _mm256_mul_ps(fscal,dy00);
1124 tz = _mm256_mul_ps(fscal,dz00);
1126 /* Update vectorial force */
1127 fix0 = _mm256_add_ps(fix0,tx);
1128 fiy0 = _mm256_add_ps(fiy0,ty);
1129 fiz0 = _mm256_add_ps(fiz0,tz);
1131 fjx0 = _mm256_add_ps(fjx0,tx);
1132 fjy0 = _mm256_add_ps(fjy0,ty);
1133 fjz0 = _mm256_add_ps(fjz0,tz);
1135 /**************************
1136 * CALCULATE INTERACTIONS *
1137 **************************/
1139 r10 = _mm256_mul_ps(rsq10,rinv10);
1141 /* Compute parameters for interactions between i and j atoms */
1142 qq10 = _mm256_mul_ps(iq1,jq0);
1144 /* Calculate table index by multiplying r with table scale and truncate to integer */
1145 rt = _mm256_mul_ps(r10,vftabscale);
1146 vfitab = _mm256_cvttps_epi32(rt);
1147 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1148 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1149 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1150 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1151 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1152 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1154 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1155 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1156 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1157 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1158 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1159 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1160 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1161 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1162 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1163 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1164 Heps = _mm256_mul_ps(vfeps,H);
1165 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1166 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1167 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1171 /* Calculate temporary vectorial force */
1172 tx = _mm256_mul_ps(fscal,dx10);
1173 ty = _mm256_mul_ps(fscal,dy10);
1174 tz = _mm256_mul_ps(fscal,dz10);
1176 /* Update vectorial force */
1177 fix1 = _mm256_add_ps(fix1,tx);
1178 fiy1 = _mm256_add_ps(fiy1,ty);
1179 fiz1 = _mm256_add_ps(fiz1,tz);
1181 fjx0 = _mm256_add_ps(fjx0,tx);
1182 fjy0 = _mm256_add_ps(fjy0,ty);
1183 fjz0 = _mm256_add_ps(fjz0,tz);
1185 /**************************
1186 * CALCULATE INTERACTIONS *
1187 **************************/
1189 r20 = _mm256_mul_ps(rsq20,rinv20);
1191 /* Compute parameters for interactions between i and j atoms */
1192 qq20 = _mm256_mul_ps(iq2,jq0);
1194 /* Calculate table index by multiplying r with table scale and truncate to integer */
1195 rt = _mm256_mul_ps(r20,vftabscale);
1196 vfitab = _mm256_cvttps_epi32(rt);
1197 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1198 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1199 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1200 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1201 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1202 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1204 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1205 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1206 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1207 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1208 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1209 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1210 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1211 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1212 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1213 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1214 Heps = _mm256_mul_ps(vfeps,H);
1215 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1216 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1217 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1221 /* Calculate temporary vectorial force */
1222 tx = _mm256_mul_ps(fscal,dx20);
1223 ty = _mm256_mul_ps(fscal,dy20);
1224 tz = _mm256_mul_ps(fscal,dz20);
1226 /* Update vectorial force */
1227 fix2 = _mm256_add_ps(fix2,tx);
1228 fiy2 = _mm256_add_ps(fiy2,ty);
1229 fiz2 = _mm256_add_ps(fiz2,tz);
1231 fjx0 = _mm256_add_ps(fjx0,tx);
1232 fjy0 = _mm256_add_ps(fjy0,ty);
1233 fjz0 = _mm256_add_ps(fjz0,tz);
1235 fjptrA = f+j_coord_offsetA;
1236 fjptrB = f+j_coord_offsetB;
1237 fjptrC = f+j_coord_offsetC;
1238 fjptrD = f+j_coord_offsetD;
1239 fjptrE = f+j_coord_offsetE;
1240 fjptrF = f+j_coord_offsetF;
1241 fjptrG = f+j_coord_offsetG;
1242 fjptrH = f+j_coord_offsetH;
1244 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1246 /* Inner loop uses 142 flops */
1249 if(jidx<j_index_end)
1252 /* Get j neighbor index, and coordinate index */
1253 jnrlistA = jjnr[jidx];
1254 jnrlistB = jjnr[jidx+1];
1255 jnrlistC = jjnr[jidx+2];
1256 jnrlistD = jjnr[jidx+3];
1257 jnrlistE = jjnr[jidx+4];
1258 jnrlistF = jjnr[jidx+5];
1259 jnrlistG = jjnr[jidx+6];
1260 jnrlistH = jjnr[jidx+7];
1261 /* Sign of each element will be negative for non-real atoms.
1262 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1263 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1265 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1266 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1268 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1269 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1270 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1271 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1272 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1273 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1274 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1275 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1276 j_coord_offsetA = DIM*jnrA;
1277 j_coord_offsetB = DIM*jnrB;
1278 j_coord_offsetC = DIM*jnrC;
1279 j_coord_offsetD = DIM*jnrD;
1280 j_coord_offsetE = DIM*jnrE;
1281 j_coord_offsetF = DIM*jnrF;
1282 j_coord_offsetG = DIM*jnrG;
1283 j_coord_offsetH = DIM*jnrH;
1285 /* load j atom coordinates */
1286 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1287 x+j_coord_offsetC,x+j_coord_offsetD,
1288 x+j_coord_offsetE,x+j_coord_offsetF,
1289 x+j_coord_offsetG,x+j_coord_offsetH,
1292 /* Calculate displacement vector */
1293 dx00 = _mm256_sub_ps(ix0,jx0);
1294 dy00 = _mm256_sub_ps(iy0,jy0);
1295 dz00 = _mm256_sub_ps(iz0,jz0);
1296 dx10 = _mm256_sub_ps(ix1,jx0);
1297 dy10 = _mm256_sub_ps(iy1,jy0);
1298 dz10 = _mm256_sub_ps(iz1,jz0);
1299 dx20 = _mm256_sub_ps(ix2,jx0);
1300 dy20 = _mm256_sub_ps(iy2,jy0);
1301 dz20 = _mm256_sub_ps(iz2,jz0);
1303 /* Calculate squared distance and things based on it */
1304 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1305 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1306 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1308 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1309 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1310 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1312 /* Load parameters for j particles */
1313 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1314 charge+jnrC+0,charge+jnrD+0,
1315 charge+jnrE+0,charge+jnrF+0,
1316 charge+jnrG+0,charge+jnrH+0);
1317 vdwjidx0A = 2*vdwtype[jnrA+0];
1318 vdwjidx0B = 2*vdwtype[jnrB+0];
1319 vdwjidx0C = 2*vdwtype[jnrC+0];
1320 vdwjidx0D = 2*vdwtype[jnrD+0];
1321 vdwjidx0E = 2*vdwtype[jnrE+0];
1322 vdwjidx0F = 2*vdwtype[jnrF+0];
1323 vdwjidx0G = 2*vdwtype[jnrG+0];
1324 vdwjidx0H = 2*vdwtype[jnrH+0];
1326 fjx0 = _mm256_setzero_ps();
1327 fjy0 = _mm256_setzero_ps();
1328 fjz0 = _mm256_setzero_ps();
1330 /**************************
1331 * CALCULATE INTERACTIONS *
1332 **************************/
1334 r00 = _mm256_mul_ps(rsq00,rinv00);
1335 r00 = _mm256_andnot_ps(dummy_mask,r00);
1337 /* Compute parameters for interactions between i and j atoms */
1338 qq00 = _mm256_mul_ps(iq0,jq0);
1339 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1340 vdwioffsetptr0+vdwjidx0B,
1341 vdwioffsetptr0+vdwjidx0C,
1342 vdwioffsetptr0+vdwjidx0D,
1343 vdwioffsetptr0+vdwjidx0E,
1344 vdwioffsetptr0+vdwjidx0F,
1345 vdwioffsetptr0+vdwjidx0G,
1346 vdwioffsetptr0+vdwjidx0H,
1349 /* Calculate table index by multiplying r with table scale and truncate to integer */
1350 rt = _mm256_mul_ps(r00,vftabscale);
1351 vfitab = _mm256_cvttps_epi32(rt);
1352 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1353 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1354 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1355 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1356 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1357 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1359 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1360 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1361 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1362 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1363 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1364 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1365 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1366 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1367 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1368 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1369 Heps = _mm256_mul_ps(vfeps,H);
1370 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1371 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1372 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
1374 /* CUBIC SPLINE TABLE DISPERSION */
1375 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1376 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1377 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1378 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1379 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1380 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1381 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1382 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1383 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1384 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1385 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1386 Heps = _mm256_mul_ps(vfeps,H);
1387 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1388 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1389 fvdw6 = _mm256_mul_ps(c6_00,FF);
1391 /* CUBIC SPLINE TABLE REPULSION */
1392 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1393 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1394 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1395 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1396 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1397 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1398 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1399 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1400 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1401 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1402 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1403 Heps = _mm256_mul_ps(vfeps,H);
1404 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1405 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1406 fvdw12 = _mm256_mul_ps(c12_00,FF);
1407 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1409 fscal = _mm256_add_ps(felec,fvdw);
1411 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1413 /* Calculate temporary vectorial force */
1414 tx = _mm256_mul_ps(fscal,dx00);
1415 ty = _mm256_mul_ps(fscal,dy00);
1416 tz = _mm256_mul_ps(fscal,dz00);
1418 /* Update vectorial force */
1419 fix0 = _mm256_add_ps(fix0,tx);
1420 fiy0 = _mm256_add_ps(fiy0,ty);
1421 fiz0 = _mm256_add_ps(fiz0,tz);
1423 fjx0 = _mm256_add_ps(fjx0,tx);
1424 fjy0 = _mm256_add_ps(fjy0,ty);
1425 fjz0 = _mm256_add_ps(fjz0,tz);
1427 /**************************
1428 * CALCULATE INTERACTIONS *
1429 **************************/
1431 r10 = _mm256_mul_ps(rsq10,rinv10);
1432 r10 = _mm256_andnot_ps(dummy_mask,r10);
1434 /* Compute parameters for interactions between i and j atoms */
1435 qq10 = _mm256_mul_ps(iq1,jq0);
1437 /* Calculate table index by multiplying r with table scale and truncate to integer */
1438 rt = _mm256_mul_ps(r10,vftabscale);
1439 vfitab = _mm256_cvttps_epi32(rt);
1440 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1441 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1442 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1443 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1444 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1445 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1447 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1448 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1449 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1450 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1451 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1452 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1453 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1454 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1455 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1456 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1457 Heps = _mm256_mul_ps(vfeps,H);
1458 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1459 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1460 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1464 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1466 /* Calculate temporary vectorial force */
1467 tx = _mm256_mul_ps(fscal,dx10);
1468 ty = _mm256_mul_ps(fscal,dy10);
1469 tz = _mm256_mul_ps(fscal,dz10);
1471 /* Update vectorial force */
1472 fix1 = _mm256_add_ps(fix1,tx);
1473 fiy1 = _mm256_add_ps(fiy1,ty);
1474 fiz1 = _mm256_add_ps(fiz1,tz);
1476 fjx0 = _mm256_add_ps(fjx0,tx);
1477 fjy0 = _mm256_add_ps(fjy0,ty);
1478 fjz0 = _mm256_add_ps(fjz0,tz);
1480 /**************************
1481 * CALCULATE INTERACTIONS *
1482 **************************/
1484 r20 = _mm256_mul_ps(rsq20,rinv20);
1485 r20 = _mm256_andnot_ps(dummy_mask,r20);
1487 /* Compute parameters for interactions between i and j atoms */
1488 qq20 = _mm256_mul_ps(iq2,jq0);
1490 /* Calculate table index by multiplying r with table scale and truncate to integer */
1491 rt = _mm256_mul_ps(r20,vftabscale);
1492 vfitab = _mm256_cvttps_epi32(rt);
1493 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1494 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1495 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1496 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1497 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1498 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1500 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1501 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1502 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1503 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1504 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1505 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1506 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1507 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1508 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1509 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1510 Heps = _mm256_mul_ps(vfeps,H);
1511 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1512 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1513 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1517 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1519 /* Calculate temporary vectorial force */
1520 tx = _mm256_mul_ps(fscal,dx20);
1521 ty = _mm256_mul_ps(fscal,dy20);
1522 tz = _mm256_mul_ps(fscal,dz20);
1524 /* Update vectorial force */
1525 fix2 = _mm256_add_ps(fix2,tx);
1526 fiy2 = _mm256_add_ps(fiy2,ty);
1527 fiz2 = _mm256_add_ps(fiz2,tz);
1529 fjx0 = _mm256_add_ps(fjx0,tx);
1530 fjy0 = _mm256_add_ps(fjy0,ty);
1531 fjz0 = _mm256_add_ps(fjz0,tz);
1533 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1534 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1535 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1536 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1537 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1538 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1539 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1540 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1542 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1544 /* Inner loop uses 145 flops */
1547 /* End of innermost loop */
1549 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1550 f+i_coord_offset,fshift+i_shift_offset);
1552 /* Increment number of inner iterations */
1553 inneriter += j_index_end - j_index_start;
1555 /* Outer loop uses 18 flops */
1558 /* Increment number of outer iterations */
1561 /* Update outer/inner flops */
1563 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*145);