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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_avx_256_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_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 real * vdwioffsetptr3;
95 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
96 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
97 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
98 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
100 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
102 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
105 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
108 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
109 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
111 __m128i vfitab_lo,vfitab_hi;
112 __m128i ifour = _mm_set1_epi32(4);
113 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
115 __m256 dummy_mask,cutoff_mask;
116 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
117 __m256 one = _mm256_set1_ps(1.0);
118 __m256 two = _mm256_set1_ps(2.0);
124 jindex = nlist->jindex;
126 shiftidx = nlist->shift;
128 shiftvec = fr->shift_vec[0];
129 fshift = fr->fshift[0];
130 facel = _mm256_set1_ps(fr->epsfac);
131 charge = mdatoms->chargeA;
132 nvdwtype = fr->ntype;
134 vdwtype = mdatoms->typeA;
136 vftab = kernel_data->table_elec_vdw->data;
137 vftabscale = _mm256_set1_ps(kernel_data->table_elec_vdw->scale);
139 /* Setup water-specific parameters */
140 inr = nlist->iinr[0];
141 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
142 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
143 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
144 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
146 /* Avoid stupid compiler warnings */
147 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
160 for(iidx=0;iidx<4*DIM;iidx++)
165 /* Start outer loop over neighborlists */
166 for(iidx=0; iidx<nri; iidx++)
168 /* Load shift vector for this list */
169 i_shift_offset = DIM*shiftidx[iidx];
171 /* Load limits for loop over neighbors */
172 j_index_start = jindex[iidx];
173 j_index_end = jindex[iidx+1];
175 /* Get outer coordinate index */
177 i_coord_offset = DIM*inr;
179 /* Load i particle coords and add shift vector */
180 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
181 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
183 fix0 = _mm256_setzero_ps();
184 fiy0 = _mm256_setzero_ps();
185 fiz0 = _mm256_setzero_ps();
186 fix1 = _mm256_setzero_ps();
187 fiy1 = _mm256_setzero_ps();
188 fiz1 = _mm256_setzero_ps();
189 fix2 = _mm256_setzero_ps();
190 fiy2 = _mm256_setzero_ps();
191 fiz2 = _mm256_setzero_ps();
192 fix3 = _mm256_setzero_ps();
193 fiy3 = _mm256_setzero_ps();
194 fiz3 = _mm256_setzero_ps();
196 /* Reset potential sums */
197 velecsum = _mm256_setzero_ps();
198 vvdwsum = _mm256_setzero_ps();
200 /* Start inner kernel loop */
201 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
204 /* Get j neighbor index, and coordinate index */
213 j_coord_offsetA = DIM*jnrA;
214 j_coord_offsetB = DIM*jnrB;
215 j_coord_offsetC = DIM*jnrC;
216 j_coord_offsetD = DIM*jnrD;
217 j_coord_offsetE = DIM*jnrE;
218 j_coord_offsetF = DIM*jnrF;
219 j_coord_offsetG = DIM*jnrG;
220 j_coord_offsetH = DIM*jnrH;
222 /* load j atom coordinates */
223 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
224 x+j_coord_offsetC,x+j_coord_offsetD,
225 x+j_coord_offsetE,x+j_coord_offsetF,
226 x+j_coord_offsetG,x+j_coord_offsetH,
229 /* Calculate displacement vector */
230 dx00 = _mm256_sub_ps(ix0,jx0);
231 dy00 = _mm256_sub_ps(iy0,jy0);
232 dz00 = _mm256_sub_ps(iz0,jz0);
233 dx10 = _mm256_sub_ps(ix1,jx0);
234 dy10 = _mm256_sub_ps(iy1,jy0);
235 dz10 = _mm256_sub_ps(iz1,jz0);
236 dx20 = _mm256_sub_ps(ix2,jx0);
237 dy20 = _mm256_sub_ps(iy2,jy0);
238 dz20 = _mm256_sub_ps(iz2,jz0);
239 dx30 = _mm256_sub_ps(ix3,jx0);
240 dy30 = _mm256_sub_ps(iy3,jy0);
241 dz30 = _mm256_sub_ps(iz3,jz0);
243 /* Calculate squared distance and things based on it */
244 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
245 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
246 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
247 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
249 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
250 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
251 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
252 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
254 /* Load parameters for j particles */
255 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
256 charge+jnrC+0,charge+jnrD+0,
257 charge+jnrE+0,charge+jnrF+0,
258 charge+jnrG+0,charge+jnrH+0);
259 vdwjidx0A = 2*vdwtype[jnrA+0];
260 vdwjidx0B = 2*vdwtype[jnrB+0];
261 vdwjidx0C = 2*vdwtype[jnrC+0];
262 vdwjidx0D = 2*vdwtype[jnrD+0];
263 vdwjidx0E = 2*vdwtype[jnrE+0];
264 vdwjidx0F = 2*vdwtype[jnrF+0];
265 vdwjidx0G = 2*vdwtype[jnrG+0];
266 vdwjidx0H = 2*vdwtype[jnrH+0];
268 fjx0 = _mm256_setzero_ps();
269 fjy0 = _mm256_setzero_ps();
270 fjz0 = _mm256_setzero_ps();
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
276 r00 = _mm256_mul_ps(rsq00,rinv00);
278 /* Compute parameters for interactions between i and j atoms */
279 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
280 vdwioffsetptr0+vdwjidx0B,
281 vdwioffsetptr0+vdwjidx0C,
282 vdwioffsetptr0+vdwjidx0D,
283 vdwioffsetptr0+vdwjidx0E,
284 vdwioffsetptr0+vdwjidx0F,
285 vdwioffsetptr0+vdwjidx0G,
286 vdwioffsetptr0+vdwjidx0H,
289 /* Calculate table index by multiplying r with table scale and truncate to integer */
290 rt = _mm256_mul_ps(r00,vftabscale);
291 vfitab = _mm256_cvttps_epi32(rt);
292 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
293 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
294 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
295 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
296 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
297 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
299 /* CUBIC SPLINE TABLE DISPERSION */
300 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
301 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
302 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
303 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
304 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
305 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
306 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
307 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
308 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
309 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
310 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
311 Heps = _mm256_mul_ps(vfeps,H);
312 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
313 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
314 vvdw6 = _mm256_mul_ps(c6_00,VV);
315 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
316 fvdw6 = _mm256_mul_ps(c6_00,FF);
318 /* CUBIC SPLINE TABLE REPULSION */
319 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
320 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
321 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
322 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
323 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
324 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
325 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
326 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
327 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
328 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
329 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
330 Heps = _mm256_mul_ps(vfeps,H);
331 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
332 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
333 vvdw12 = _mm256_mul_ps(c12_00,VV);
334 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
335 fvdw12 = _mm256_mul_ps(c12_00,FF);
336 vvdw = _mm256_add_ps(vvdw12,vvdw6);
337 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
339 /* Update potential sum for this i atom from the interaction with this j atom. */
340 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
344 /* Calculate temporary vectorial force */
345 tx = _mm256_mul_ps(fscal,dx00);
346 ty = _mm256_mul_ps(fscal,dy00);
347 tz = _mm256_mul_ps(fscal,dz00);
349 /* Update vectorial force */
350 fix0 = _mm256_add_ps(fix0,tx);
351 fiy0 = _mm256_add_ps(fiy0,ty);
352 fiz0 = _mm256_add_ps(fiz0,tz);
354 fjx0 = _mm256_add_ps(fjx0,tx);
355 fjy0 = _mm256_add_ps(fjy0,ty);
356 fjz0 = _mm256_add_ps(fjz0,tz);
358 /**************************
359 * CALCULATE INTERACTIONS *
360 **************************/
362 r10 = _mm256_mul_ps(rsq10,rinv10);
364 /* Compute parameters for interactions between i and j atoms */
365 qq10 = _mm256_mul_ps(iq1,jq0);
367 /* Calculate table index by multiplying r with table scale and truncate to integer */
368 rt = _mm256_mul_ps(r10,vftabscale);
369 vfitab = _mm256_cvttps_epi32(rt);
370 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
371 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
372 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
373 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
374 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
375 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
377 /* CUBIC SPLINE TABLE ELECTROSTATICS */
378 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
379 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
380 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
381 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
382 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
383 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
384 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
385 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
386 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
387 Heps = _mm256_mul_ps(vfeps,H);
388 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
389 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
390 velec = _mm256_mul_ps(qq10,VV);
391 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
392 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
394 /* Update potential sum for this i atom from the interaction with this j atom. */
395 velecsum = _mm256_add_ps(velecsum,velec);
399 /* Calculate temporary vectorial force */
400 tx = _mm256_mul_ps(fscal,dx10);
401 ty = _mm256_mul_ps(fscal,dy10);
402 tz = _mm256_mul_ps(fscal,dz10);
404 /* Update vectorial force */
405 fix1 = _mm256_add_ps(fix1,tx);
406 fiy1 = _mm256_add_ps(fiy1,ty);
407 fiz1 = _mm256_add_ps(fiz1,tz);
409 fjx0 = _mm256_add_ps(fjx0,tx);
410 fjy0 = _mm256_add_ps(fjy0,ty);
411 fjz0 = _mm256_add_ps(fjz0,tz);
413 /**************************
414 * CALCULATE INTERACTIONS *
415 **************************/
417 r20 = _mm256_mul_ps(rsq20,rinv20);
419 /* Compute parameters for interactions between i and j atoms */
420 qq20 = _mm256_mul_ps(iq2,jq0);
422 /* Calculate table index by multiplying r with table scale and truncate to integer */
423 rt = _mm256_mul_ps(r20,vftabscale);
424 vfitab = _mm256_cvttps_epi32(rt);
425 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
426 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
427 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
428 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
429 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
430 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
432 /* CUBIC SPLINE TABLE ELECTROSTATICS */
433 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
434 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
435 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
436 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
437 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
438 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
439 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
440 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
441 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
442 Heps = _mm256_mul_ps(vfeps,H);
443 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
444 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
445 velec = _mm256_mul_ps(qq20,VV);
446 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
447 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
449 /* Update potential sum for this i atom from the interaction with this j atom. */
450 velecsum = _mm256_add_ps(velecsum,velec);
454 /* Calculate temporary vectorial force */
455 tx = _mm256_mul_ps(fscal,dx20);
456 ty = _mm256_mul_ps(fscal,dy20);
457 tz = _mm256_mul_ps(fscal,dz20);
459 /* Update vectorial force */
460 fix2 = _mm256_add_ps(fix2,tx);
461 fiy2 = _mm256_add_ps(fiy2,ty);
462 fiz2 = _mm256_add_ps(fiz2,tz);
464 fjx0 = _mm256_add_ps(fjx0,tx);
465 fjy0 = _mm256_add_ps(fjy0,ty);
466 fjz0 = _mm256_add_ps(fjz0,tz);
468 /**************************
469 * CALCULATE INTERACTIONS *
470 **************************/
472 r30 = _mm256_mul_ps(rsq30,rinv30);
474 /* Compute parameters for interactions between i and j atoms */
475 qq30 = _mm256_mul_ps(iq3,jq0);
477 /* Calculate table index by multiplying r with table scale and truncate to integer */
478 rt = _mm256_mul_ps(r30,vftabscale);
479 vfitab = _mm256_cvttps_epi32(rt);
480 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
481 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
482 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
483 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
484 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
485 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
487 /* CUBIC SPLINE TABLE ELECTROSTATICS */
488 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
489 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
490 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
491 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
492 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
493 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
494 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
495 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
496 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
497 Heps = _mm256_mul_ps(vfeps,H);
498 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
499 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
500 velec = _mm256_mul_ps(qq30,VV);
501 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
502 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
504 /* Update potential sum for this i atom from the interaction with this j atom. */
505 velecsum = _mm256_add_ps(velecsum,velec);
509 /* Calculate temporary vectorial force */
510 tx = _mm256_mul_ps(fscal,dx30);
511 ty = _mm256_mul_ps(fscal,dy30);
512 tz = _mm256_mul_ps(fscal,dz30);
514 /* Update vectorial force */
515 fix3 = _mm256_add_ps(fix3,tx);
516 fiy3 = _mm256_add_ps(fiy3,ty);
517 fiz3 = _mm256_add_ps(fiz3,tz);
519 fjx0 = _mm256_add_ps(fjx0,tx);
520 fjy0 = _mm256_add_ps(fjy0,ty);
521 fjz0 = _mm256_add_ps(fjz0,tz);
523 fjptrA = f+j_coord_offsetA;
524 fjptrB = f+j_coord_offsetB;
525 fjptrC = f+j_coord_offsetC;
526 fjptrD = f+j_coord_offsetD;
527 fjptrE = f+j_coord_offsetE;
528 fjptrF = f+j_coord_offsetF;
529 fjptrG = f+j_coord_offsetG;
530 fjptrH = f+j_coord_offsetH;
532 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
534 /* Inner loop uses 188 flops */
540 /* Get j neighbor index, and coordinate index */
541 jnrlistA = jjnr[jidx];
542 jnrlistB = jjnr[jidx+1];
543 jnrlistC = jjnr[jidx+2];
544 jnrlistD = jjnr[jidx+3];
545 jnrlistE = jjnr[jidx+4];
546 jnrlistF = jjnr[jidx+5];
547 jnrlistG = jjnr[jidx+6];
548 jnrlistH = jjnr[jidx+7];
549 /* Sign of each element will be negative for non-real atoms.
550 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
551 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
553 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
554 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
556 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
557 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
558 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
559 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
560 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
561 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
562 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
563 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
564 j_coord_offsetA = DIM*jnrA;
565 j_coord_offsetB = DIM*jnrB;
566 j_coord_offsetC = DIM*jnrC;
567 j_coord_offsetD = DIM*jnrD;
568 j_coord_offsetE = DIM*jnrE;
569 j_coord_offsetF = DIM*jnrF;
570 j_coord_offsetG = DIM*jnrG;
571 j_coord_offsetH = DIM*jnrH;
573 /* load j atom coordinates */
574 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
575 x+j_coord_offsetC,x+j_coord_offsetD,
576 x+j_coord_offsetE,x+j_coord_offsetF,
577 x+j_coord_offsetG,x+j_coord_offsetH,
580 /* Calculate displacement vector */
581 dx00 = _mm256_sub_ps(ix0,jx0);
582 dy00 = _mm256_sub_ps(iy0,jy0);
583 dz00 = _mm256_sub_ps(iz0,jz0);
584 dx10 = _mm256_sub_ps(ix1,jx0);
585 dy10 = _mm256_sub_ps(iy1,jy0);
586 dz10 = _mm256_sub_ps(iz1,jz0);
587 dx20 = _mm256_sub_ps(ix2,jx0);
588 dy20 = _mm256_sub_ps(iy2,jy0);
589 dz20 = _mm256_sub_ps(iz2,jz0);
590 dx30 = _mm256_sub_ps(ix3,jx0);
591 dy30 = _mm256_sub_ps(iy3,jy0);
592 dz30 = _mm256_sub_ps(iz3,jz0);
594 /* Calculate squared distance and things based on it */
595 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
596 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
597 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
598 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
600 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
601 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
602 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
603 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
605 /* Load parameters for j particles */
606 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
607 charge+jnrC+0,charge+jnrD+0,
608 charge+jnrE+0,charge+jnrF+0,
609 charge+jnrG+0,charge+jnrH+0);
610 vdwjidx0A = 2*vdwtype[jnrA+0];
611 vdwjidx0B = 2*vdwtype[jnrB+0];
612 vdwjidx0C = 2*vdwtype[jnrC+0];
613 vdwjidx0D = 2*vdwtype[jnrD+0];
614 vdwjidx0E = 2*vdwtype[jnrE+0];
615 vdwjidx0F = 2*vdwtype[jnrF+0];
616 vdwjidx0G = 2*vdwtype[jnrG+0];
617 vdwjidx0H = 2*vdwtype[jnrH+0];
619 fjx0 = _mm256_setzero_ps();
620 fjy0 = _mm256_setzero_ps();
621 fjz0 = _mm256_setzero_ps();
623 /**************************
624 * CALCULATE INTERACTIONS *
625 **************************/
627 r00 = _mm256_mul_ps(rsq00,rinv00);
628 r00 = _mm256_andnot_ps(dummy_mask,r00);
630 /* Compute parameters for interactions between i and j atoms */
631 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
632 vdwioffsetptr0+vdwjidx0B,
633 vdwioffsetptr0+vdwjidx0C,
634 vdwioffsetptr0+vdwjidx0D,
635 vdwioffsetptr0+vdwjidx0E,
636 vdwioffsetptr0+vdwjidx0F,
637 vdwioffsetptr0+vdwjidx0G,
638 vdwioffsetptr0+vdwjidx0H,
641 /* Calculate table index by multiplying r with table scale and truncate to integer */
642 rt = _mm256_mul_ps(r00,vftabscale);
643 vfitab = _mm256_cvttps_epi32(rt);
644 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
645 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
646 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
647 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
648 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
649 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
651 /* CUBIC SPLINE TABLE DISPERSION */
652 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
653 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
654 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
655 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
656 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
657 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
658 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
659 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
660 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
661 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
662 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
663 Heps = _mm256_mul_ps(vfeps,H);
664 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
665 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
666 vvdw6 = _mm256_mul_ps(c6_00,VV);
667 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
668 fvdw6 = _mm256_mul_ps(c6_00,FF);
670 /* CUBIC SPLINE TABLE REPULSION */
671 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
672 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
673 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
674 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
675 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
676 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
677 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
678 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
679 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
680 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
681 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
682 Heps = _mm256_mul_ps(vfeps,H);
683 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
684 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
685 vvdw12 = _mm256_mul_ps(c12_00,VV);
686 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
687 fvdw12 = _mm256_mul_ps(c12_00,FF);
688 vvdw = _mm256_add_ps(vvdw12,vvdw6);
689 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
691 /* Update potential sum for this i atom from the interaction with this j atom. */
692 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
693 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
697 fscal = _mm256_andnot_ps(dummy_mask,fscal);
699 /* Calculate temporary vectorial force */
700 tx = _mm256_mul_ps(fscal,dx00);
701 ty = _mm256_mul_ps(fscal,dy00);
702 tz = _mm256_mul_ps(fscal,dz00);
704 /* Update vectorial force */
705 fix0 = _mm256_add_ps(fix0,tx);
706 fiy0 = _mm256_add_ps(fiy0,ty);
707 fiz0 = _mm256_add_ps(fiz0,tz);
709 fjx0 = _mm256_add_ps(fjx0,tx);
710 fjy0 = _mm256_add_ps(fjy0,ty);
711 fjz0 = _mm256_add_ps(fjz0,tz);
713 /**************************
714 * CALCULATE INTERACTIONS *
715 **************************/
717 r10 = _mm256_mul_ps(rsq10,rinv10);
718 r10 = _mm256_andnot_ps(dummy_mask,r10);
720 /* Compute parameters for interactions between i and j atoms */
721 qq10 = _mm256_mul_ps(iq1,jq0);
723 /* Calculate table index by multiplying r with table scale and truncate to integer */
724 rt = _mm256_mul_ps(r10,vftabscale);
725 vfitab = _mm256_cvttps_epi32(rt);
726 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
727 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
728 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
729 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
730 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
731 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
733 /* CUBIC SPLINE TABLE ELECTROSTATICS */
734 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
735 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
736 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
737 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
738 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
739 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
740 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
741 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
742 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
743 Heps = _mm256_mul_ps(vfeps,H);
744 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
745 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
746 velec = _mm256_mul_ps(qq10,VV);
747 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
748 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
750 /* Update potential sum for this i atom from the interaction with this j atom. */
751 velec = _mm256_andnot_ps(dummy_mask,velec);
752 velecsum = _mm256_add_ps(velecsum,velec);
756 fscal = _mm256_andnot_ps(dummy_mask,fscal);
758 /* Calculate temporary vectorial force */
759 tx = _mm256_mul_ps(fscal,dx10);
760 ty = _mm256_mul_ps(fscal,dy10);
761 tz = _mm256_mul_ps(fscal,dz10);
763 /* Update vectorial force */
764 fix1 = _mm256_add_ps(fix1,tx);
765 fiy1 = _mm256_add_ps(fiy1,ty);
766 fiz1 = _mm256_add_ps(fiz1,tz);
768 fjx0 = _mm256_add_ps(fjx0,tx);
769 fjy0 = _mm256_add_ps(fjy0,ty);
770 fjz0 = _mm256_add_ps(fjz0,tz);
772 /**************************
773 * CALCULATE INTERACTIONS *
774 **************************/
776 r20 = _mm256_mul_ps(rsq20,rinv20);
777 r20 = _mm256_andnot_ps(dummy_mask,r20);
779 /* Compute parameters for interactions between i and j atoms */
780 qq20 = _mm256_mul_ps(iq2,jq0);
782 /* Calculate table index by multiplying r with table scale and truncate to integer */
783 rt = _mm256_mul_ps(r20,vftabscale);
784 vfitab = _mm256_cvttps_epi32(rt);
785 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
786 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
787 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
788 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
789 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
790 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
792 /* CUBIC SPLINE TABLE ELECTROSTATICS */
793 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
794 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
795 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
796 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
797 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
798 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
799 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
800 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
801 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
802 Heps = _mm256_mul_ps(vfeps,H);
803 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
804 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
805 velec = _mm256_mul_ps(qq20,VV);
806 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
807 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
809 /* Update potential sum for this i atom from the interaction with this j atom. */
810 velec = _mm256_andnot_ps(dummy_mask,velec);
811 velecsum = _mm256_add_ps(velecsum,velec);
815 fscal = _mm256_andnot_ps(dummy_mask,fscal);
817 /* Calculate temporary vectorial force */
818 tx = _mm256_mul_ps(fscal,dx20);
819 ty = _mm256_mul_ps(fscal,dy20);
820 tz = _mm256_mul_ps(fscal,dz20);
822 /* Update vectorial force */
823 fix2 = _mm256_add_ps(fix2,tx);
824 fiy2 = _mm256_add_ps(fiy2,ty);
825 fiz2 = _mm256_add_ps(fiz2,tz);
827 fjx0 = _mm256_add_ps(fjx0,tx);
828 fjy0 = _mm256_add_ps(fjy0,ty);
829 fjz0 = _mm256_add_ps(fjz0,tz);
831 /**************************
832 * CALCULATE INTERACTIONS *
833 **************************/
835 r30 = _mm256_mul_ps(rsq30,rinv30);
836 r30 = _mm256_andnot_ps(dummy_mask,r30);
838 /* Compute parameters for interactions between i and j atoms */
839 qq30 = _mm256_mul_ps(iq3,jq0);
841 /* Calculate table index by multiplying r with table scale and truncate to integer */
842 rt = _mm256_mul_ps(r30,vftabscale);
843 vfitab = _mm256_cvttps_epi32(rt);
844 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
845 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
846 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
847 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
848 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
849 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
851 /* CUBIC SPLINE TABLE ELECTROSTATICS */
852 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
853 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
854 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
855 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
856 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
857 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
858 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
859 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
860 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
861 Heps = _mm256_mul_ps(vfeps,H);
862 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
863 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
864 velec = _mm256_mul_ps(qq30,VV);
865 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
866 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
868 /* Update potential sum for this i atom from the interaction with this j atom. */
869 velec = _mm256_andnot_ps(dummy_mask,velec);
870 velecsum = _mm256_add_ps(velecsum,velec);
874 fscal = _mm256_andnot_ps(dummy_mask,fscal);
876 /* Calculate temporary vectorial force */
877 tx = _mm256_mul_ps(fscal,dx30);
878 ty = _mm256_mul_ps(fscal,dy30);
879 tz = _mm256_mul_ps(fscal,dz30);
881 /* Update vectorial force */
882 fix3 = _mm256_add_ps(fix3,tx);
883 fiy3 = _mm256_add_ps(fiy3,ty);
884 fiz3 = _mm256_add_ps(fiz3,tz);
886 fjx0 = _mm256_add_ps(fjx0,tx);
887 fjy0 = _mm256_add_ps(fjy0,ty);
888 fjz0 = _mm256_add_ps(fjz0,tz);
890 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
891 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
892 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
893 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
894 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
895 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
896 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
897 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
899 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
901 /* Inner loop uses 192 flops */
904 /* End of innermost loop */
906 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
907 f+i_coord_offset,fshift+i_shift_offset);
910 /* Update potential energies */
911 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
912 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
914 /* Increment number of inner iterations */
915 inneriter += j_index_end - j_index_start;
917 /* Outer loop uses 26 flops */
920 /* Increment number of outer iterations */
923 /* Update outer/inner flops */
925 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*192);
928 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_256_single
929 * Electrostatics interaction: CubicSplineTable
930 * VdW interaction: CubicSplineTable
931 * Geometry: Water4-Particle
932 * Calculate force/pot: Force
935 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_256_single
936 (t_nblist * gmx_restrict nlist,
937 rvec * gmx_restrict xx,
938 rvec * gmx_restrict ff,
939 t_forcerec * gmx_restrict fr,
940 t_mdatoms * gmx_restrict mdatoms,
941 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
942 t_nrnb * gmx_restrict nrnb)
944 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
945 * just 0 for non-waters.
946 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
947 * jnr indices corresponding to data put in the four positions in the SIMD register.
949 int i_shift_offset,i_coord_offset,outeriter,inneriter;
950 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
951 int jnrA,jnrB,jnrC,jnrD;
952 int jnrE,jnrF,jnrG,jnrH;
953 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
954 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
955 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
956 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
957 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
959 real *shiftvec,*fshift,*x,*f;
960 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
962 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
963 real * vdwioffsetptr0;
964 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
965 real * vdwioffsetptr1;
966 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
967 real * vdwioffsetptr2;
968 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
969 real * vdwioffsetptr3;
970 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
971 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
972 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
973 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
974 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
975 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
976 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
977 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
980 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
983 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
984 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
986 __m128i vfitab_lo,vfitab_hi;
987 __m128i ifour = _mm_set1_epi32(4);
988 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
990 __m256 dummy_mask,cutoff_mask;
991 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
992 __m256 one = _mm256_set1_ps(1.0);
993 __m256 two = _mm256_set1_ps(2.0);
999 jindex = nlist->jindex;
1001 shiftidx = nlist->shift;
1003 shiftvec = fr->shift_vec[0];
1004 fshift = fr->fshift[0];
1005 facel = _mm256_set1_ps(fr->epsfac);
1006 charge = mdatoms->chargeA;
1007 nvdwtype = fr->ntype;
1008 vdwparam = fr->nbfp;
1009 vdwtype = mdatoms->typeA;
1011 vftab = kernel_data->table_elec_vdw->data;
1012 vftabscale = _mm256_set1_ps(kernel_data->table_elec_vdw->scale);
1014 /* Setup water-specific parameters */
1015 inr = nlist->iinr[0];
1016 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1017 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1018 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1019 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1021 /* Avoid stupid compiler warnings */
1022 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1023 j_coord_offsetA = 0;
1024 j_coord_offsetB = 0;
1025 j_coord_offsetC = 0;
1026 j_coord_offsetD = 0;
1027 j_coord_offsetE = 0;
1028 j_coord_offsetF = 0;
1029 j_coord_offsetG = 0;
1030 j_coord_offsetH = 0;
1035 for(iidx=0;iidx<4*DIM;iidx++)
1037 scratch[iidx] = 0.0;
1040 /* Start outer loop over neighborlists */
1041 for(iidx=0; iidx<nri; iidx++)
1043 /* Load shift vector for this list */
1044 i_shift_offset = DIM*shiftidx[iidx];
1046 /* Load limits for loop over neighbors */
1047 j_index_start = jindex[iidx];
1048 j_index_end = jindex[iidx+1];
1050 /* Get outer coordinate index */
1052 i_coord_offset = DIM*inr;
1054 /* Load i particle coords and add shift vector */
1055 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1056 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1058 fix0 = _mm256_setzero_ps();
1059 fiy0 = _mm256_setzero_ps();
1060 fiz0 = _mm256_setzero_ps();
1061 fix1 = _mm256_setzero_ps();
1062 fiy1 = _mm256_setzero_ps();
1063 fiz1 = _mm256_setzero_ps();
1064 fix2 = _mm256_setzero_ps();
1065 fiy2 = _mm256_setzero_ps();
1066 fiz2 = _mm256_setzero_ps();
1067 fix3 = _mm256_setzero_ps();
1068 fiy3 = _mm256_setzero_ps();
1069 fiz3 = _mm256_setzero_ps();
1071 /* Start inner kernel loop */
1072 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1075 /* Get j neighbor index, and coordinate index */
1077 jnrB = jjnr[jidx+1];
1078 jnrC = jjnr[jidx+2];
1079 jnrD = jjnr[jidx+3];
1080 jnrE = jjnr[jidx+4];
1081 jnrF = jjnr[jidx+5];
1082 jnrG = jjnr[jidx+6];
1083 jnrH = jjnr[jidx+7];
1084 j_coord_offsetA = DIM*jnrA;
1085 j_coord_offsetB = DIM*jnrB;
1086 j_coord_offsetC = DIM*jnrC;
1087 j_coord_offsetD = DIM*jnrD;
1088 j_coord_offsetE = DIM*jnrE;
1089 j_coord_offsetF = DIM*jnrF;
1090 j_coord_offsetG = DIM*jnrG;
1091 j_coord_offsetH = DIM*jnrH;
1093 /* load j atom coordinates */
1094 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1095 x+j_coord_offsetC,x+j_coord_offsetD,
1096 x+j_coord_offsetE,x+j_coord_offsetF,
1097 x+j_coord_offsetG,x+j_coord_offsetH,
1100 /* Calculate displacement vector */
1101 dx00 = _mm256_sub_ps(ix0,jx0);
1102 dy00 = _mm256_sub_ps(iy0,jy0);
1103 dz00 = _mm256_sub_ps(iz0,jz0);
1104 dx10 = _mm256_sub_ps(ix1,jx0);
1105 dy10 = _mm256_sub_ps(iy1,jy0);
1106 dz10 = _mm256_sub_ps(iz1,jz0);
1107 dx20 = _mm256_sub_ps(ix2,jx0);
1108 dy20 = _mm256_sub_ps(iy2,jy0);
1109 dz20 = _mm256_sub_ps(iz2,jz0);
1110 dx30 = _mm256_sub_ps(ix3,jx0);
1111 dy30 = _mm256_sub_ps(iy3,jy0);
1112 dz30 = _mm256_sub_ps(iz3,jz0);
1114 /* Calculate squared distance and things based on it */
1115 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1116 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1117 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1118 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1120 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1121 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1122 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1123 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1125 /* Load parameters for j particles */
1126 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1127 charge+jnrC+0,charge+jnrD+0,
1128 charge+jnrE+0,charge+jnrF+0,
1129 charge+jnrG+0,charge+jnrH+0);
1130 vdwjidx0A = 2*vdwtype[jnrA+0];
1131 vdwjidx0B = 2*vdwtype[jnrB+0];
1132 vdwjidx0C = 2*vdwtype[jnrC+0];
1133 vdwjidx0D = 2*vdwtype[jnrD+0];
1134 vdwjidx0E = 2*vdwtype[jnrE+0];
1135 vdwjidx0F = 2*vdwtype[jnrF+0];
1136 vdwjidx0G = 2*vdwtype[jnrG+0];
1137 vdwjidx0H = 2*vdwtype[jnrH+0];
1139 fjx0 = _mm256_setzero_ps();
1140 fjy0 = _mm256_setzero_ps();
1141 fjz0 = _mm256_setzero_ps();
1143 /**************************
1144 * CALCULATE INTERACTIONS *
1145 **************************/
1147 r00 = _mm256_mul_ps(rsq00,rinv00);
1149 /* Compute parameters for interactions between i and j atoms */
1150 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1151 vdwioffsetptr0+vdwjidx0B,
1152 vdwioffsetptr0+vdwjidx0C,
1153 vdwioffsetptr0+vdwjidx0D,
1154 vdwioffsetptr0+vdwjidx0E,
1155 vdwioffsetptr0+vdwjidx0F,
1156 vdwioffsetptr0+vdwjidx0G,
1157 vdwioffsetptr0+vdwjidx0H,
1160 /* Calculate table index by multiplying r with table scale and truncate to integer */
1161 rt = _mm256_mul_ps(r00,vftabscale);
1162 vfitab = _mm256_cvttps_epi32(rt);
1163 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1164 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1165 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1166 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1167 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1168 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1170 /* CUBIC SPLINE TABLE DISPERSION */
1171 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1172 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1173 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1174 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1175 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1176 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1177 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1178 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1179 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1180 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1181 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1182 Heps = _mm256_mul_ps(vfeps,H);
1183 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1184 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1185 fvdw6 = _mm256_mul_ps(c6_00,FF);
1187 /* CUBIC SPLINE TABLE REPULSION */
1188 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1189 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1190 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1191 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1192 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1193 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1194 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1195 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1196 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1197 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1198 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1199 Heps = _mm256_mul_ps(vfeps,H);
1200 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1201 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1202 fvdw12 = _mm256_mul_ps(c12_00,FF);
1203 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1207 /* Calculate temporary vectorial force */
1208 tx = _mm256_mul_ps(fscal,dx00);
1209 ty = _mm256_mul_ps(fscal,dy00);
1210 tz = _mm256_mul_ps(fscal,dz00);
1212 /* Update vectorial force */
1213 fix0 = _mm256_add_ps(fix0,tx);
1214 fiy0 = _mm256_add_ps(fiy0,ty);
1215 fiz0 = _mm256_add_ps(fiz0,tz);
1217 fjx0 = _mm256_add_ps(fjx0,tx);
1218 fjy0 = _mm256_add_ps(fjy0,ty);
1219 fjz0 = _mm256_add_ps(fjz0,tz);
1221 /**************************
1222 * CALCULATE INTERACTIONS *
1223 **************************/
1225 r10 = _mm256_mul_ps(rsq10,rinv10);
1227 /* Compute parameters for interactions between i and j atoms */
1228 qq10 = _mm256_mul_ps(iq1,jq0);
1230 /* Calculate table index by multiplying r with table scale and truncate to integer */
1231 rt = _mm256_mul_ps(r10,vftabscale);
1232 vfitab = _mm256_cvttps_epi32(rt);
1233 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1234 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1235 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1236 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1237 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1238 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1240 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1241 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1242 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1243 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1244 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1245 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1246 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1247 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1248 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1249 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1250 Heps = _mm256_mul_ps(vfeps,H);
1251 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1252 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1253 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1257 /* Calculate temporary vectorial force */
1258 tx = _mm256_mul_ps(fscal,dx10);
1259 ty = _mm256_mul_ps(fscal,dy10);
1260 tz = _mm256_mul_ps(fscal,dz10);
1262 /* Update vectorial force */
1263 fix1 = _mm256_add_ps(fix1,tx);
1264 fiy1 = _mm256_add_ps(fiy1,ty);
1265 fiz1 = _mm256_add_ps(fiz1,tz);
1267 fjx0 = _mm256_add_ps(fjx0,tx);
1268 fjy0 = _mm256_add_ps(fjy0,ty);
1269 fjz0 = _mm256_add_ps(fjz0,tz);
1271 /**************************
1272 * CALCULATE INTERACTIONS *
1273 **************************/
1275 r20 = _mm256_mul_ps(rsq20,rinv20);
1277 /* Compute parameters for interactions between i and j atoms */
1278 qq20 = _mm256_mul_ps(iq2,jq0);
1280 /* Calculate table index by multiplying r with table scale and truncate to integer */
1281 rt = _mm256_mul_ps(r20,vftabscale);
1282 vfitab = _mm256_cvttps_epi32(rt);
1283 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1284 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1285 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1286 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1287 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1288 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1290 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1291 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1292 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1293 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1294 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1295 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1296 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1297 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1298 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1299 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1300 Heps = _mm256_mul_ps(vfeps,H);
1301 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1302 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1303 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1307 /* Calculate temporary vectorial force */
1308 tx = _mm256_mul_ps(fscal,dx20);
1309 ty = _mm256_mul_ps(fscal,dy20);
1310 tz = _mm256_mul_ps(fscal,dz20);
1312 /* Update vectorial force */
1313 fix2 = _mm256_add_ps(fix2,tx);
1314 fiy2 = _mm256_add_ps(fiy2,ty);
1315 fiz2 = _mm256_add_ps(fiz2,tz);
1317 fjx0 = _mm256_add_ps(fjx0,tx);
1318 fjy0 = _mm256_add_ps(fjy0,ty);
1319 fjz0 = _mm256_add_ps(fjz0,tz);
1321 /**************************
1322 * CALCULATE INTERACTIONS *
1323 **************************/
1325 r30 = _mm256_mul_ps(rsq30,rinv30);
1327 /* Compute parameters for interactions between i and j atoms */
1328 qq30 = _mm256_mul_ps(iq3,jq0);
1330 /* Calculate table index by multiplying r with table scale and truncate to integer */
1331 rt = _mm256_mul_ps(r30,vftabscale);
1332 vfitab = _mm256_cvttps_epi32(rt);
1333 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1334 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1335 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1336 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1337 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1338 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1340 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1341 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1342 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1343 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1344 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1345 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1346 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1347 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1348 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1349 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1350 Heps = _mm256_mul_ps(vfeps,H);
1351 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1352 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1353 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
1357 /* Calculate temporary vectorial force */
1358 tx = _mm256_mul_ps(fscal,dx30);
1359 ty = _mm256_mul_ps(fscal,dy30);
1360 tz = _mm256_mul_ps(fscal,dz30);
1362 /* Update vectorial force */
1363 fix3 = _mm256_add_ps(fix3,tx);
1364 fiy3 = _mm256_add_ps(fiy3,ty);
1365 fiz3 = _mm256_add_ps(fiz3,tz);
1367 fjx0 = _mm256_add_ps(fjx0,tx);
1368 fjy0 = _mm256_add_ps(fjy0,ty);
1369 fjz0 = _mm256_add_ps(fjz0,tz);
1371 fjptrA = f+j_coord_offsetA;
1372 fjptrB = f+j_coord_offsetB;
1373 fjptrC = f+j_coord_offsetC;
1374 fjptrD = f+j_coord_offsetD;
1375 fjptrE = f+j_coord_offsetE;
1376 fjptrF = f+j_coord_offsetF;
1377 fjptrG = f+j_coord_offsetG;
1378 fjptrH = f+j_coord_offsetH;
1380 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1382 /* Inner loop uses 168 flops */
1385 if(jidx<j_index_end)
1388 /* Get j neighbor index, and coordinate index */
1389 jnrlistA = jjnr[jidx];
1390 jnrlistB = jjnr[jidx+1];
1391 jnrlistC = jjnr[jidx+2];
1392 jnrlistD = jjnr[jidx+3];
1393 jnrlistE = jjnr[jidx+4];
1394 jnrlistF = jjnr[jidx+5];
1395 jnrlistG = jjnr[jidx+6];
1396 jnrlistH = jjnr[jidx+7];
1397 /* Sign of each element will be negative for non-real atoms.
1398 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1399 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1401 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1402 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1404 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1405 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1406 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1407 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1408 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1409 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1410 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1411 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1412 j_coord_offsetA = DIM*jnrA;
1413 j_coord_offsetB = DIM*jnrB;
1414 j_coord_offsetC = DIM*jnrC;
1415 j_coord_offsetD = DIM*jnrD;
1416 j_coord_offsetE = DIM*jnrE;
1417 j_coord_offsetF = DIM*jnrF;
1418 j_coord_offsetG = DIM*jnrG;
1419 j_coord_offsetH = DIM*jnrH;
1421 /* load j atom coordinates */
1422 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1423 x+j_coord_offsetC,x+j_coord_offsetD,
1424 x+j_coord_offsetE,x+j_coord_offsetF,
1425 x+j_coord_offsetG,x+j_coord_offsetH,
1428 /* Calculate displacement vector */
1429 dx00 = _mm256_sub_ps(ix0,jx0);
1430 dy00 = _mm256_sub_ps(iy0,jy0);
1431 dz00 = _mm256_sub_ps(iz0,jz0);
1432 dx10 = _mm256_sub_ps(ix1,jx0);
1433 dy10 = _mm256_sub_ps(iy1,jy0);
1434 dz10 = _mm256_sub_ps(iz1,jz0);
1435 dx20 = _mm256_sub_ps(ix2,jx0);
1436 dy20 = _mm256_sub_ps(iy2,jy0);
1437 dz20 = _mm256_sub_ps(iz2,jz0);
1438 dx30 = _mm256_sub_ps(ix3,jx0);
1439 dy30 = _mm256_sub_ps(iy3,jy0);
1440 dz30 = _mm256_sub_ps(iz3,jz0);
1442 /* Calculate squared distance and things based on it */
1443 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1444 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1445 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1446 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1448 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1449 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1450 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1451 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1453 /* Load parameters for j particles */
1454 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1455 charge+jnrC+0,charge+jnrD+0,
1456 charge+jnrE+0,charge+jnrF+0,
1457 charge+jnrG+0,charge+jnrH+0);
1458 vdwjidx0A = 2*vdwtype[jnrA+0];
1459 vdwjidx0B = 2*vdwtype[jnrB+0];
1460 vdwjidx0C = 2*vdwtype[jnrC+0];
1461 vdwjidx0D = 2*vdwtype[jnrD+0];
1462 vdwjidx0E = 2*vdwtype[jnrE+0];
1463 vdwjidx0F = 2*vdwtype[jnrF+0];
1464 vdwjidx0G = 2*vdwtype[jnrG+0];
1465 vdwjidx0H = 2*vdwtype[jnrH+0];
1467 fjx0 = _mm256_setzero_ps();
1468 fjy0 = _mm256_setzero_ps();
1469 fjz0 = _mm256_setzero_ps();
1471 /**************************
1472 * CALCULATE INTERACTIONS *
1473 **************************/
1475 r00 = _mm256_mul_ps(rsq00,rinv00);
1476 r00 = _mm256_andnot_ps(dummy_mask,r00);
1478 /* Compute parameters for interactions between i and j atoms */
1479 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1480 vdwioffsetptr0+vdwjidx0B,
1481 vdwioffsetptr0+vdwjidx0C,
1482 vdwioffsetptr0+vdwjidx0D,
1483 vdwioffsetptr0+vdwjidx0E,
1484 vdwioffsetptr0+vdwjidx0F,
1485 vdwioffsetptr0+vdwjidx0G,
1486 vdwioffsetptr0+vdwjidx0H,
1489 /* Calculate table index by multiplying r with table scale and truncate to integer */
1490 rt = _mm256_mul_ps(r00,vftabscale);
1491 vfitab = _mm256_cvttps_epi32(rt);
1492 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1493 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1494 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1495 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1496 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1497 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1499 /* CUBIC SPLINE TABLE DISPERSION */
1500 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1501 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1502 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1503 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1504 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1505 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1506 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1507 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1508 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1509 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1510 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1511 Heps = _mm256_mul_ps(vfeps,H);
1512 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1513 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1514 fvdw6 = _mm256_mul_ps(c6_00,FF);
1516 /* CUBIC SPLINE TABLE REPULSION */
1517 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1518 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1519 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1520 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1521 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1522 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1523 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1524 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1525 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1526 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1527 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1528 Heps = _mm256_mul_ps(vfeps,H);
1529 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1530 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1531 fvdw12 = _mm256_mul_ps(c12_00,FF);
1532 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1536 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1538 /* Calculate temporary vectorial force */
1539 tx = _mm256_mul_ps(fscal,dx00);
1540 ty = _mm256_mul_ps(fscal,dy00);
1541 tz = _mm256_mul_ps(fscal,dz00);
1543 /* Update vectorial force */
1544 fix0 = _mm256_add_ps(fix0,tx);
1545 fiy0 = _mm256_add_ps(fiy0,ty);
1546 fiz0 = _mm256_add_ps(fiz0,tz);
1548 fjx0 = _mm256_add_ps(fjx0,tx);
1549 fjy0 = _mm256_add_ps(fjy0,ty);
1550 fjz0 = _mm256_add_ps(fjz0,tz);
1552 /**************************
1553 * CALCULATE INTERACTIONS *
1554 **************************/
1556 r10 = _mm256_mul_ps(rsq10,rinv10);
1557 r10 = _mm256_andnot_ps(dummy_mask,r10);
1559 /* Compute parameters for interactions between i and j atoms */
1560 qq10 = _mm256_mul_ps(iq1,jq0);
1562 /* Calculate table index by multiplying r with table scale and truncate to integer */
1563 rt = _mm256_mul_ps(r10,vftabscale);
1564 vfitab = _mm256_cvttps_epi32(rt);
1565 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1566 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1567 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1568 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1569 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1570 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1572 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1573 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1574 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1575 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1576 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1577 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1578 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1579 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1580 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1581 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1582 Heps = _mm256_mul_ps(vfeps,H);
1583 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1584 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1585 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1589 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1591 /* Calculate temporary vectorial force */
1592 tx = _mm256_mul_ps(fscal,dx10);
1593 ty = _mm256_mul_ps(fscal,dy10);
1594 tz = _mm256_mul_ps(fscal,dz10);
1596 /* Update vectorial force */
1597 fix1 = _mm256_add_ps(fix1,tx);
1598 fiy1 = _mm256_add_ps(fiy1,ty);
1599 fiz1 = _mm256_add_ps(fiz1,tz);
1601 fjx0 = _mm256_add_ps(fjx0,tx);
1602 fjy0 = _mm256_add_ps(fjy0,ty);
1603 fjz0 = _mm256_add_ps(fjz0,tz);
1605 /**************************
1606 * CALCULATE INTERACTIONS *
1607 **************************/
1609 r20 = _mm256_mul_ps(rsq20,rinv20);
1610 r20 = _mm256_andnot_ps(dummy_mask,r20);
1612 /* Compute parameters for interactions between i and j atoms */
1613 qq20 = _mm256_mul_ps(iq2,jq0);
1615 /* Calculate table index by multiplying r with table scale and truncate to integer */
1616 rt = _mm256_mul_ps(r20,vftabscale);
1617 vfitab = _mm256_cvttps_epi32(rt);
1618 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1619 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1620 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1621 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1622 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1623 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1625 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1626 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1627 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1628 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1629 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1630 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1631 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1632 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1633 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1634 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1635 Heps = _mm256_mul_ps(vfeps,H);
1636 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1637 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1638 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1642 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1644 /* Calculate temporary vectorial force */
1645 tx = _mm256_mul_ps(fscal,dx20);
1646 ty = _mm256_mul_ps(fscal,dy20);
1647 tz = _mm256_mul_ps(fscal,dz20);
1649 /* Update vectorial force */
1650 fix2 = _mm256_add_ps(fix2,tx);
1651 fiy2 = _mm256_add_ps(fiy2,ty);
1652 fiz2 = _mm256_add_ps(fiz2,tz);
1654 fjx0 = _mm256_add_ps(fjx0,tx);
1655 fjy0 = _mm256_add_ps(fjy0,ty);
1656 fjz0 = _mm256_add_ps(fjz0,tz);
1658 /**************************
1659 * CALCULATE INTERACTIONS *
1660 **************************/
1662 r30 = _mm256_mul_ps(rsq30,rinv30);
1663 r30 = _mm256_andnot_ps(dummy_mask,r30);
1665 /* Compute parameters for interactions between i and j atoms */
1666 qq30 = _mm256_mul_ps(iq3,jq0);
1668 /* Calculate table index by multiplying r with table scale and truncate to integer */
1669 rt = _mm256_mul_ps(r30,vftabscale);
1670 vfitab = _mm256_cvttps_epi32(rt);
1671 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1672 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1673 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1674 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1675 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1676 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1678 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1679 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1680 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1681 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1682 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1683 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1684 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1685 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1686 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1687 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1688 Heps = _mm256_mul_ps(vfeps,H);
1689 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1690 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1691 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
1695 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1697 /* Calculate temporary vectorial force */
1698 tx = _mm256_mul_ps(fscal,dx30);
1699 ty = _mm256_mul_ps(fscal,dy30);
1700 tz = _mm256_mul_ps(fscal,dz30);
1702 /* Update vectorial force */
1703 fix3 = _mm256_add_ps(fix3,tx);
1704 fiy3 = _mm256_add_ps(fiy3,ty);
1705 fiz3 = _mm256_add_ps(fiz3,tz);
1707 fjx0 = _mm256_add_ps(fjx0,tx);
1708 fjy0 = _mm256_add_ps(fjy0,ty);
1709 fjz0 = _mm256_add_ps(fjz0,tz);
1711 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1712 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1713 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1714 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1715 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1716 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1717 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1718 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1720 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1722 /* Inner loop uses 172 flops */
1725 /* End of innermost loop */
1727 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1728 f+i_coord_offset,fshift+i_shift_offset);
1730 /* Increment number of inner iterations */
1731 inneriter += j_index_end - j_index_start;
1733 /* Outer loop uses 24 flops */
1736 /* Increment number of outer iterations */
1739 /* Update outer/inner flops */
1741 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*172);