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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_avx_256_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
100 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
103 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
107 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
109 __m128i vfitab_lo,vfitab_hi;
110 __m128i ifour = _mm_set1_epi32(4);
111 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
113 __m256 dummy_mask,cutoff_mask;
114 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
115 __m256 one = _mm256_set1_ps(1.0);
116 __m256 two = _mm256_set1_ps(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm256_set1_ps(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 vftab = kernel_data->table_elec_vdw->data;
135 vftabscale = _mm256_set1_ps(kernel_data->table_elec_vdw->scale);
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[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 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
142 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
144 /* Avoid stupid compiler warnings */
145 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
158 for(iidx=0;iidx<4*DIM;iidx++)
163 /* Start outer loop over neighborlists */
164 for(iidx=0; iidx<nri; iidx++)
166 /* Load shift vector for this list */
167 i_shift_offset = DIM*shiftidx[iidx];
169 /* Load limits for loop over neighbors */
170 j_index_start = jindex[iidx];
171 j_index_end = jindex[iidx+1];
173 /* Get outer coordinate index */
175 i_coord_offset = DIM*inr;
177 /* Load i particle coords and add shift vector */
178 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
179 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
181 fix0 = _mm256_setzero_ps();
182 fiy0 = _mm256_setzero_ps();
183 fiz0 = _mm256_setzero_ps();
184 fix1 = _mm256_setzero_ps();
185 fiy1 = _mm256_setzero_ps();
186 fiz1 = _mm256_setzero_ps();
187 fix2 = _mm256_setzero_ps();
188 fiy2 = _mm256_setzero_ps();
189 fiz2 = _mm256_setzero_ps();
190 fix3 = _mm256_setzero_ps();
191 fiy3 = _mm256_setzero_ps();
192 fiz3 = _mm256_setzero_ps();
194 /* Reset potential sums */
195 velecsum = _mm256_setzero_ps();
196 vvdwsum = _mm256_setzero_ps();
198 /* Start inner kernel loop */
199 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
202 /* Get j neighbor index, and coordinate index */
211 j_coord_offsetA = DIM*jnrA;
212 j_coord_offsetB = DIM*jnrB;
213 j_coord_offsetC = DIM*jnrC;
214 j_coord_offsetD = DIM*jnrD;
215 j_coord_offsetE = DIM*jnrE;
216 j_coord_offsetF = DIM*jnrF;
217 j_coord_offsetG = DIM*jnrG;
218 j_coord_offsetH = DIM*jnrH;
220 /* load j atom coordinates */
221 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
222 x+j_coord_offsetC,x+j_coord_offsetD,
223 x+j_coord_offsetE,x+j_coord_offsetF,
224 x+j_coord_offsetG,x+j_coord_offsetH,
227 /* Calculate displacement vector */
228 dx00 = _mm256_sub_ps(ix0,jx0);
229 dy00 = _mm256_sub_ps(iy0,jy0);
230 dz00 = _mm256_sub_ps(iz0,jz0);
231 dx10 = _mm256_sub_ps(ix1,jx0);
232 dy10 = _mm256_sub_ps(iy1,jy0);
233 dz10 = _mm256_sub_ps(iz1,jz0);
234 dx20 = _mm256_sub_ps(ix2,jx0);
235 dy20 = _mm256_sub_ps(iy2,jy0);
236 dz20 = _mm256_sub_ps(iz2,jz0);
237 dx30 = _mm256_sub_ps(ix3,jx0);
238 dy30 = _mm256_sub_ps(iy3,jy0);
239 dz30 = _mm256_sub_ps(iz3,jz0);
241 /* Calculate squared distance and things based on it */
242 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
243 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
244 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
245 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
247 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
248 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
249 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
250 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
252 /* Load parameters for j particles */
253 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
254 charge+jnrC+0,charge+jnrD+0,
255 charge+jnrE+0,charge+jnrF+0,
256 charge+jnrG+0,charge+jnrH+0);
257 vdwjidx0A = 2*vdwtype[jnrA+0];
258 vdwjidx0B = 2*vdwtype[jnrB+0];
259 vdwjidx0C = 2*vdwtype[jnrC+0];
260 vdwjidx0D = 2*vdwtype[jnrD+0];
261 vdwjidx0E = 2*vdwtype[jnrE+0];
262 vdwjidx0F = 2*vdwtype[jnrF+0];
263 vdwjidx0G = 2*vdwtype[jnrG+0];
264 vdwjidx0H = 2*vdwtype[jnrH+0];
266 fjx0 = _mm256_setzero_ps();
267 fjy0 = _mm256_setzero_ps();
268 fjz0 = _mm256_setzero_ps();
270 /**************************
271 * CALCULATE INTERACTIONS *
272 **************************/
274 r00 = _mm256_mul_ps(rsq00,rinv00);
276 /* Compute parameters for interactions between i and j atoms */
277 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
278 vdwioffsetptr0+vdwjidx0B,
279 vdwioffsetptr0+vdwjidx0C,
280 vdwioffsetptr0+vdwjidx0D,
281 vdwioffsetptr0+vdwjidx0E,
282 vdwioffsetptr0+vdwjidx0F,
283 vdwioffsetptr0+vdwjidx0G,
284 vdwioffsetptr0+vdwjidx0H,
287 /* Calculate table index by multiplying r with table scale and truncate to integer */
288 rt = _mm256_mul_ps(r00,vftabscale);
289 vfitab = _mm256_cvttps_epi32(rt);
290 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
291 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
292 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
293 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
294 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
295 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
297 /* CUBIC SPLINE TABLE DISPERSION */
298 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
299 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
300 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
301 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
302 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
303 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
304 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
305 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
306 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
307 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
308 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
309 Heps = _mm256_mul_ps(vfeps,H);
310 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
311 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
312 vvdw6 = _mm256_mul_ps(c6_00,VV);
313 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
314 fvdw6 = _mm256_mul_ps(c6_00,FF);
316 /* CUBIC SPLINE TABLE REPULSION */
317 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
318 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
319 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
320 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
321 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
322 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
323 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
324 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
325 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
326 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
327 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
328 Heps = _mm256_mul_ps(vfeps,H);
329 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
330 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
331 vvdw12 = _mm256_mul_ps(c12_00,VV);
332 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
333 fvdw12 = _mm256_mul_ps(c12_00,FF);
334 vvdw = _mm256_add_ps(vvdw12,vvdw6);
335 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
337 /* Update potential sum for this i atom from the interaction with this j atom. */
338 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
342 /* Calculate temporary vectorial force */
343 tx = _mm256_mul_ps(fscal,dx00);
344 ty = _mm256_mul_ps(fscal,dy00);
345 tz = _mm256_mul_ps(fscal,dz00);
347 /* Update vectorial force */
348 fix0 = _mm256_add_ps(fix0,tx);
349 fiy0 = _mm256_add_ps(fiy0,ty);
350 fiz0 = _mm256_add_ps(fiz0,tz);
352 fjx0 = _mm256_add_ps(fjx0,tx);
353 fjy0 = _mm256_add_ps(fjy0,ty);
354 fjz0 = _mm256_add_ps(fjz0,tz);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 r10 = _mm256_mul_ps(rsq10,rinv10);
362 /* Compute parameters for interactions between i and j atoms */
363 qq10 = _mm256_mul_ps(iq1,jq0);
365 /* Calculate table index by multiplying r with table scale and truncate to integer */
366 rt = _mm256_mul_ps(r10,vftabscale);
367 vfitab = _mm256_cvttps_epi32(rt);
368 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
369 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
370 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
371 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
372 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
373 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
375 /* CUBIC SPLINE TABLE ELECTROSTATICS */
376 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
377 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
378 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
379 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
380 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
381 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
382 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
383 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
384 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
385 Heps = _mm256_mul_ps(vfeps,H);
386 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
387 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
388 velec = _mm256_mul_ps(qq10,VV);
389 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
390 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
392 /* Update potential sum for this i atom from the interaction with this j atom. */
393 velecsum = _mm256_add_ps(velecsum,velec);
397 /* Calculate temporary vectorial force */
398 tx = _mm256_mul_ps(fscal,dx10);
399 ty = _mm256_mul_ps(fscal,dy10);
400 tz = _mm256_mul_ps(fscal,dz10);
402 /* Update vectorial force */
403 fix1 = _mm256_add_ps(fix1,tx);
404 fiy1 = _mm256_add_ps(fiy1,ty);
405 fiz1 = _mm256_add_ps(fiz1,tz);
407 fjx0 = _mm256_add_ps(fjx0,tx);
408 fjy0 = _mm256_add_ps(fjy0,ty);
409 fjz0 = _mm256_add_ps(fjz0,tz);
411 /**************************
412 * CALCULATE INTERACTIONS *
413 **************************/
415 r20 = _mm256_mul_ps(rsq20,rinv20);
417 /* Compute parameters for interactions between i and j atoms */
418 qq20 = _mm256_mul_ps(iq2,jq0);
420 /* Calculate table index by multiplying r with table scale and truncate to integer */
421 rt = _mm256_mul_ps(r20,vftabscale);
422 vfitab = _mm256_cvttps_epi32(rt);
423 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
424 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
425 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
426 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
427 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
428 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
430 /* CUBIC SPLINE TABLE ELECTROSTATICS */
431 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
432 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
433 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
434 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
435 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
436 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
437 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
438 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
439 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
440 Heps = _mm256_mul_ps(vfeps,H);
441 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
442 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
443 velec = _mm256_mul_ps(qq20,VV);
444 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
445 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
447 /* Update potential sum for this i atom from the interaction with this j atom. */
448 velecsum = _mm256_add_ps(velecsum,velec);
452 /* Calculate temporary vectorial force */
453 tx = _mm256_mul_ps(fscal,dx20);
454 ty = _mm256_mul_ps(fscal,dy20);
455 tz = _mm256_mul_ps(fscal,dz20);
457 /* Update vectorial force */
458 fix2 = _mm256_add_ps(fix2,tx);
459 fiy2 = _mm256_add_ps(fiy2,ty);
460 fiz2 = _mm256_add_ps(fiz2,tz);
462 fjx0 = _mm256_add_ps(fjx0,tx);
463 fjy0 = _mm256_add_ps(fjy0,ty);
464 fjz0 = _mm256_add_ps(fjz0,tz);
466 /**************************
467 * CALCULATE INTERACTIONS *
468 **************************/
470 r30 = _mm256_mul_ps(rsq30,rinv30);
472 /* Compute parameters for interactions between i and j atoms */
473 qq30 = _mm256_mul_ps(iq3,jq0);
475 /* Calculate table index by multiplying r with table scale and truncate to integer */
476 rt = _mm256_mul_ps(r30,vftabscale);
477 vfitab = _mm256_cvttps_epi32(rt);
478 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
479 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
480 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
481 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
482 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
483 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
485 /* CUBIC SPLINE TABLE ELECTROSTATICS */
486 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
487 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
488 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
489 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
490 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
491 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
492 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
493 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
494 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
495 Heps = _mm256_mul_ps(vfeps,H);
496 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
497 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
498 velec = _mm256_mul_ps(qq30,VV);
499 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
500 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
502 /* Update potential sum for this i atom from the interaction with this j atom. */
503 velecsum = _mm256_add_ps(velecsum,velec);
507 /* Calculate temporary vectorial force */
508 tx = _mm256_mul_ps(fscal,dx30);
509 ty = _mm256_mul_ps(fscal,dy30);
510 tz = _mm256_mul_ps(fscal,dz30);
512 /* Update vectorial force */
513 fix3 = _mm256_add_ps(fix3,tx);
514 fiy3 = _mm256_add_ps(fiy3,ty);
515 fiz3 = _mm256_add_ps(fiz3,tz);
517 fjx0 = _mm256_add_ps(fjx0,tx);
518 fjy0 = _mm256_add_ps(fjy0,ty);
519 fjz0 = _mm256_add_ps(fjz0,tz);
521 fjptrA = f+j_coord_offsetA;
522 fjptrB = f+j_coord_offsetB;
523 fjptrC = f+j_coord_offsetC;
524 fjptrD = f+j_coord_offsetD;
525 fjptrE = f+j_coord_offsetE;
526 fjptrF = f+j_coord_offsetF;
527 fjptrG = f+j_coord_offsetG;
528 fjptrH = f+j_coord_offsetH;
530 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
532 /* Inner loop uses 188 flops */
538 /* Get j neighbor index, and coordinate index */
539 jnrlistA = jjnr[jidx];
540 jnrlistB = jjnr[jidx+1];
541 jnrlistC = jjnr[jidx+2];
542 jnrlistD = jjnr[jidx+3];
543 jnrlistE = jjnr[jidx+4];
544 jnrlistF = jjnr[jidx+5];
545 jnrlistG = jjnr[jidx+6];
546 jnrlistH = jjnr[jidx+7];
547 /* Sign of each element will be negative for non-real atoms.
548 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
549 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
551 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
552 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
554 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
555 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
556 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
557 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
558 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
559 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
560 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
561 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
562 j_coord_offsetA = DIM*jnrA;
563 j_coord_offsetB = DIM*jnrB;
564 j_coord_offsetC = DIM*jnrC;
565 j_coord_offsetD = DIM*jnrD;
566 j_coord_offsetE = DIM*jnrE;
567 j_coord_offsetF = DIM*jnrF;
568 j_coord_offsetG = DIM*jnrG;
569 j_coord_offsetH = DIM*jnrH;
571 /* load j atom coordinates */
572 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
573 x+j_coord_offsetC,x+j_coord_offsetD,
574 x+j_coord_offsetE,x+j_coord_offsetF,
575 x+j_coord_offsetG,x+j_coord_offsetH,
578 /* Calculate displacement vector */
579 dx00 = _mm256_sub_ps(ix0,jx0);
580 dy00 = _mm256_sub_ps(iy0,jy0);
581 dz00 = _mm256_sub_ps(iz0,jz0);
582 dx10 = _mm256_sub_ps(ix1,jx0);
583 dy10 = _mm256_sub_ps(iy1,jy0);
584 dz10 = _mm256_sub_ps(iz1,jz0);
585 dx20 = _mm256_sub_ps(ix2,jx0);
586 dy20 = _mm256_sub_ps(iy2,jy0);
587 dz20 = _mm256_sub_ps(iz2,jz0);
588 dx30 = _mm256_sub_ps(ix3,jx0);
589 dy30 = _mm256_sub_ps(iy3,jy0);
590 dz30 = _mm256_sub_ps(iz3,jz0);
592 /* Calculate squared distance and things based on it */
593 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
594 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
595 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
596 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
598 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
599 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
600 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
601 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
603 /* Load parameters for j particles */
604 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
605 charge+jnrC+0,charge+jnrD+0,
606 charge+jnrE+0,charge+jnrF+0,
607 charge+jnrG+0,charge+jnrH+0);
608 vdwjidx0A = 2*vdwtype[jnrA+0];
609 vdwjidx0B = 2*vdwtype[jnrB+0];
610 vdwjidx0C = 2*vdwtype[jnrC+0];
611 vdwjidx0D = 2*vdwtype[jnrD+0];
612 vdwjidx0E = 2*vdwtype[jnrE+0];
613 vdwjidx0F = 2*vdwtype[jnrF+0];
614 vdwjidx0G = 2*vdwtype[jnrG+0];
615 vdwjidx0H = 2*vdwtype[jnrH+0];
617 fjx0 = _mm256_setzero_ps();
618 fjy0 = _mm256_setzero_ps();
619 fjz0 = _mm256_setzero_ps();
621 /**************************
622 * CALCULATE INTERACTIONS *
623 **************************/
625 r00 = _mm256_mul_ps(rsq00,rinv00);
626 r00 = _mm256_andnot_ps(dummy_mask,r00);
628 /* Compute parameters for interactions between i and j atoms */
629 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
630 vdwioffsetptr0+vdwjidx0B,
631 vdwioffsetptr0+vdwjidx0C,
632 vdwioffsetptr0+vdwjidx0D,
633 vdwioffsetptr0+vdwjidx0E,
634 vdwioffsetptr0+vdwjidx0F,
635 vdwioffsetptr0+vdwjidx0G,
636 vdwioffsetptr0+vdwjidx0H,
639 /* Calculate table index by multiplying r with table scale and truncate to integer */
640 rt = _mm256_mul_ps(r00,vftabscale);
641 vfitab = _mm256_cvttps_epi32(rt);
642 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
643 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
644 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
645 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
646 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
647 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
649 /* CUBIC SPLINE TABLE DISPERSION */
650 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
651 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
652 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
653 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
654 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
655 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
656 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
657 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
658 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
659 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
660 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
661 Heps = _mm256_mul_ps(vfeps,H);
662 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
663 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
664 vvdw6 = _mm256_mul_ps(c6_00,VV);
665 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
666 fvdw6 = _mm256_mul_ps(c6_00,FF);
668 /* CUBIC SPLINE TABLE REPULSION */
669 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
670 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
671 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
672 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
673 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
674 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
675 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
676 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
677 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
678 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
679 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
680 Heps = _mm256_mul_ps(vfeps,H);
681 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
682 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
683 vvdw12 = _mm256_mul_ps(c12_00,VV);
684 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
685 fvdw12 = _mm256_mul_ps(c12_00,FF);
686 vvdw = _mm256_add_ps(vvdw12,vvdw6);
687 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
689 /* Update potential sum for this i atom from the interaction with this j atom. */
690 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
691 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
695 fscal = _mm256_andnot_ps(dummy_mask,fscal);
697 /* Calculate temporary vectorial force */
698 tx = _mm256_mul_ps(fscal,dx00);
699 ty = _mm256_mul_ps(fscal,dy00);
700 tz = _mm256_mul_ps(fscal,dz00);
702 /* Update vectorial force */
703 fix0 = _mm256_add_ps(fix0,tx);
704 fiy0 = _mm256_add_ps(fiy0,ty);
705 fiz0 = _mm256_add_ps(fiz0,tz);
707 fjx0 = _mm256_add_ps(fjx0,tx);
708 fjy0 = _mm256_add_ps(fjy0,ty);
709 fjz0 = _mm256_add_ps(fjz0,tz);
711 /**************************
712 * CALCULATE INTERACTIONS *
713 **************************/
715 r10 = _mm256_mul_ps(rsq10,rinv10);
716 r10 = _mm256_andnot_ps(dummy_mask,r10);
718 /* Compute parameters for interactions between i and j atoms */
719 qq10 = _mm256_mul_ps(iq1,jq0);
721 /* Calculate table index by multiplying r with table scale and truncate to integer */
722 rt = _mm256_mul_ps(r10,vftabscale);
723 vfitab = _mm256_cvttps_epi32(rt);
724 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
725 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
726 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
727 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
728 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
729 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
731 /* CUBIC SPLINE TABLE ELECTROSTATICS */
732 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
733 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
734 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
735 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
736 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
737 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
738 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
739 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
740 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
741 Heps = _mm256_mul_ps(vfeps,H);
742 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
743 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
744 velec = _mm256_mul_ps(qq10,VV);
745 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
746 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
748 /* Update potential sum for this i atom from the interaction with this j atom. */
749 velec = _mm256_andnot_ps(dummy_mask,velec);
750 velecsum = _mm256_add_ps(velecsum,velec);
754 fscal = _mm256_andnot_ps(dummy_mask,fscal);
756 /* Calculate temporary vectorial force */
757 tx = _mm256_mul_ps(fscal,dx10);
758 ty = _mm256_mul_ps(fscal,dy10);
759 tz = _mm256_mul_ps(fscal,dz10);
761 /* Update vectorial force */
762 fix1 = _mm256_add_ps(fix1,tx);
763 fiy1 = _mm256_add_ps(fiy1,ty);
764 fiz1 = _mm256_add_ps(fiz1,tz);
766 fjx0 = _mm256_add_ps(fjx0,tx);
767 fjy0 = _mm256_add_ps(fjy0,ty);
768 fjz0 = _mm256_add_ps(fjz0,tz);
770 /**************************
771 * CALCULATE INTERACTIONS *
772 **************************/
774 r20 = _mm256_mul_ps(rsq20,rinv20);
775 r20 = _mm256_andnot_ps(dummy_mask,r20);
777 /* Compute parameters for interactions between i and j atoms */
778 qq20 = _mm256_mul_ps(iq2,jq0);
780 /* Calculate table index by multiplying r with table scale and truncate to integer */
781 rt = _mm256_mul_ps(r20,vftabscale);
782 vfitab = _mm256_cvttps_epi32(rt);
783 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
784 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
785 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
786 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
787 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
788 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
790 /* CUBIC SPLINE TABLE ELECTROSTATICS */
791 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
792 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
793 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
794 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
795 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
796 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
797 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
798 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
799 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
800 Heps = _mm256_mul_ps(vfeps,H);
801 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
802 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
803 velec = _mm256_mul_ps(qq20,VV);
804 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
805 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
807 /* Update potential sum for this i atom from the interaction with this j atom. */
808 velec = _mm256_andnot_ps(dummy_mask,velec);
809 velecsum = _mm256_add_ps(velecsum,velec);
813 fscal = _mm256_andnot_ps(dummy_mask,fscal);
815 /* Calculate temporary vectorial force */
816 tx = _mm256_mul_ps(fscal,dx20);
817 ty = _mm256_mul_ps(fscal,dy20);
818 tz = _mm256_mul_ps(fscal,dz20);
820 /* Update vectorial force */
821 fix2 = _mm256_add_ps(fix2,tx);
822 fiy2 = _mm256_add_ps(fiy2,ty);
823 fiz2 = _mm256_add_ps(fiz2,tz);
825 fjx0 = _mm256_add_ps(fjx0,tx);
826 fjy0 = _mm256_add_ps(fjy0,ty);
827 fjz0 = _mm256_add_ps(fjz0,tz);
829 /**************************
830 * CALCULATE INTERACTIONS *
831 **************************/
833 r30 = _mm256_mul_ps(rsq30,rinv30);
834 r30 = _mm256_andnot_ps(dummy_mask,r30);
836 /* Compute parameters for interactions between i and j atoms */
837 qq30 = _mm256_mul_ps(iq3,jq0);
839 /* Calculate table index by multiplying r with table scale and truncate to integer */
840 rt = _mm256_mul_ps(r30,vftabscale);
841 vfitab = _mm256_cvttps_epi32(rt);
842 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
843 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
844 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
845 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
846 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
847 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
849 /* CUBIC SPLINE TABLE ELECTROSTATICS */
850 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
851 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
852 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
853 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
854 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
855 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
856 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
857 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
858 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
859 Heps = _mm256_mul_ps(vfeps,H);
860 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
861 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
862 velec = _mm256_mul_ps(qq30,VV);
863 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
864 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
866 /* Update potential sum for this i atom from the interaction with this j atom. */
867 velec = _mm256_andnot_ps(dummy_mask,velec);
868 velecsum = _mm256_add_ps(velecsum,velec);
872 fscal = _mm256_andnot_ps(dummy_mask,fscal);
874 /* Calculate temporary vectorial force */
875 tx = _mm256_mul_ps(fscal,dx30);
876 ty = _mm256_mul_ps(fscal,dy30);
877 tz = _mm256_mul_ps(fscal,dz30);
879 /* Update vectorial force */
880 fix3 = _mm256_add_ps(fix3,tx);
881 fiy3 = _mm256_add_ps(fiy3,ty);
882 fiz3 = _mm256_add_ps(fiz3,tz);
884 fjx0 = _mm256_add_ps(fjx0,tx);
885 fjy0 = _mm256_add_ps(fjy0,ty);
886 fjz0 = _mm256_add_ps(fjz0,tz);
888 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
889 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
890 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
891 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
892 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
893 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
894 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
895 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
897 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
899 /* Inner loop uses 192 flops */
902 /* End of innermost loop */
904 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
905 f+i_coord_offset,fshift+i_shift_offset);
908 /* Update potential energies */
909 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
910 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
912 /* Increment number of inner iterations */
913 inneriter += j_index_end - j_index_start;
915 /* Outer loop uses 26 flops */
918 /* Increment number of outer iterations */
921 /* Update outer/inner flops */
923 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*192);
926 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_256_single
927 * Electrostatics interaction: CubicSplineTable
928 * VdW interaction: CubicSplineTable
929 * Geometry: Water4-Particle
930 * Calculate force/pot: Force
933 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_256_single
934 (t_nblist * gmx_restrict nlist,
935 rvec * gmx_restrict xx,
936 rvec * gmx_restrict ff,
937 t_forcerec * gmx_restrict fr,
938 t_mdatoms * gmx_restrict mdatoms,
939 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
940 t_nrnb * gmx_restrict nrnb)
942 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
943 * just 0 for non-waters.
944 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
945 * jnr indices corresponding to data put in the four positions in the SIMD register.
947 int i_shift_offset,i_coord_offset,outeriter,inneriter;
948 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
949 int jnrA,jnrB,jnrC,jnrD;
950 int jnrE,jnrF,jnrG,jnrH;
951 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
952 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
953 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
954 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
955 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
957 real *shiftvec,*fshift,*x,*f;
958 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
960 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
961 real * vdwioffsetptr0;
962 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
963 real * vdwioffsetptr1;
964 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
965 real * vdwioffsetptr2;
966 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
967 real * vdwioffsetptr3;
968 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
969 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
970 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
971 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
972 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
973 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
974 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
975 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
978 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
981 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
982 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
984 __m128i vfitab_lo,vfitab_hi;
985 __m128i ifour = _mm_set1_epi32(4);
986 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
988 __m256 dummy_mask,cutoff_mask;
989 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
990 __m256 one = _mm256_set1_ps(1.0);
991 __m256 two = _mm256_set1_ps(2.0);
997 jindex = nlist->jindex;
999 shiftidx = nlist->shift;
1001 shiftvec = fr->shift_vec[0];
1002 fshift = fr->fshift[0];
1003 facel = _mm256_set1_ps(fr->epsfac);
1004 charge = mdatoms->chargeA;
1005 nvdwtype = fr->ntype;
1006 vdwparam = fr->nbfp;
1007 vdwtype = mdatoms->typeA;
1009 vftab = kernel_data->table_elec_vdw->data;
1010 vftabscale = _mm256_set1_ps(kernel_data->table_elec_vdw->scale);
1012 /* Setup water-specific parameters */
1013 inr = nlist->iinr[0];
1014 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1015 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1016 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1017 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1019 /* Avoid stupid compiler warnings */
1020 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1021 j_coord_offsetA = 0;
1022 j_coord_offsetB = 0;
1023 j_coord_offsetC = 0;
1024 j_coord_offsetD = 0;
1025 j_coord_offsetE = 0;
1026 j_coord_offsetF = 0;
1027 j_coord_offsetG = 0;
1028 j_coord_offsetH = 0;
1033 for(iidx=0;iidx<4*DIM;iidx++)
1035 scratch[iidx] = 0.0;
1038 /* Start outer loop over neighborlists */
1039 for(iidx=0; iidx<nri; iidx++)
1041 /* Load shift vector for this list */
1042 i_shift_offset = DIM*shiftidx[iidx];
1044 /* Load limits for loop over neighbors */
1045 j_index_start = jindex[iidx];
1046 j_index_end = jindex[iidx+1];
1048 /* Get outer coordinate index */
1050 i_coord_offset = DIM*inr;
1052 /* Load i particle coords and add shift vector */
1053 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1054 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1056 fix0 = _mm256_setzero_ps();
1057 fiy0 = _mm256_setzero_ps();
1058 fiz0 = _mm256_setzero_ps();
1059 fix1 = _mm256_setzero_ps();
1060 fiy1 = _mm256_setzero_ps();
1061 fiz1 = _mm256_setzero_ps();
1062 fix2 = _mm256_setzero_ps();
1063 fiy2 = _mm256_setzero_ps();
1064 fiz2 = _mm256_setzero_ps();
1065 fix3 = _mm256_setzero_ps();
1066 fiy3 = _mm256_setzero_ps();
1067 fiz3 = _mm256_setzero_ps();
1069 /* Start inner kernel loop */
1070 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1073 /* Get j neighbor index, and coordinate index */
1075 jnrB = jjnr[jidx+1];
1076 jnrC = jjnr[jidx+2];
1077 jnrD = jjnr[jidx+3];
1078 jnrE = jjnr[jidx+4];
1079 jnrF = jjnr[jidx+5];
1080 jnrG = jjnr[jidx+6];
1081 jnrH = jjnr[jidx+7];
1082 j_coord_offsetA = DIM*jnrA;
1083 j_coord_offsetB = DIM*jnrB;
1084 j_coord_offsetC = DIM*jnrC;
1085 j_coord_offsetD = DIM*jnrD;
1086 j_coord_offsetE = DIM*jnrE;
1087 j_coord_offsetF = DIM*jnrF;
1088 j_coord_offsetG = DIM*jnrG;
1089 j_coord_offsetH = DIM*jnrH;
1091 /* load j atom coordinates */
1092 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1093 x+j_coord_offsetC,x+j_coord_offsetD,
1094 x+j_coord_offsetE,x+j_coord_offsetF,
1095 x+j_coord_offsetG,x+j_coord_offsetH,
1098 /* Calculate displacement vector */
1099 dx00 = _mm256_sub_ps(ix0,jx0);
1100 dy00 = _mm256_sub_ps(iy0,jy0);
1101 dz00 = _mm256_sub_ps(iz0,jz0);
1102 dx10 = _mm256_sub_ps(ix1,jx0);
1103 dy10 = _mm256_sub_ps(iy1,jy0);
1104 dz10 = _mm256_sub_ps(iz1,jz0);
1105 dx20 = _mm256_sub_ps(ix2,jx0);
1106 dy20 = _mm256_sub_ps(iy2,jy0);
1107 dz20 = _mm256_sub_ps(iz2,jz0);
1108 dx30 = _mm256_sub_ps(ix3,jx0);
1109 dy30 = _mm256_sub_ps(iy3,jy0);
1110 dz30 = _mm256_sub_ps(iz3,jz0);
1112 /* Calculate squared distance and things based on it */
1113 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1114 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1115 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1116 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1118 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1119 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1120 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1121 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1123 /* Load parameters for j particles */
1124 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1125 charge+jnrC+0,charge+jnrD+0,
1126 charge+jnrE+0,charge+jnrF+0,
1127 charge+jnrG+0,charge+jnrH+0);
1128 vdwjidx0A = 2*vdwtype[jnrA+0];
1129 vdwjidx0B = 2*vdwtype[jnrB+0];
1130 vdwjidx0C = 2*vdwtype[jnrC+0];
1131 vdwjidx0D = 2*vdwtype[jnrD+0];
1132 vdwjidx0E = 2*vdwtype[jnrE+0];
1133 vdwjidx0F = 2*vdwtype[jnrF+0];
1134 vdwjidx0G = 2*vdwtype[jnrG+0];
1135 vdwjidx0H = 2*vdwtype[jnrH+0];
1137 fjx0 = _mm256_setzero_ps();
1138 fjy0 = _mm256_setzero_ps();
1139 fjz0 = _mm256_setzero_ps();
1141 /**************************
1142 * CALCULATE INTERACTIONS *
1143 **************************/
1145 r00 = _mm256_mul_ps(rsq00,rinv00);
1147 /* Compute parameters for interactions between i and j atoms */
1148 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1149 vdwioffsetptr0+vdwjidx0B,
1150 vdwioffsetptr0+vdwjidx0C,
1151 vdwioffsetptr0+vdwjidx0D,
1152 vdwioffsetptr0+vdwjidx0E,
1153 vdwioffsetptr0+vdwjidx0F,
1154 vdwioffsetptr0+vdwjidx0G,
1155 vdwioffsetptr0+vdwjidx0H,
1158 /* Calculate table index by multiplying r with table scale and truncate to integer */
1159 rt = _mm256_mul_ps(r00,vftabscale);
1160 vfitab = _mm256_cvttps_epi32(rt);
1161 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1162 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1163 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1164 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1165 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1166 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1168 /* CUBIC SPLINE TABLE DISPERSION */
1169 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1170 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1171 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1172 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1173 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1174 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1175 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1176 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1177 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1178 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1179 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1180 Heps = _mm256_mul_ps(vfeps,H);
1181 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1182 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1183 fvdw6 = _mm256_mul_ps(c6_00,FF);
1185 /* CUBIC SPLINE TABLE REPULSION */
1186 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1187 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1188 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1189 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1190 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1191 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1192 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1193 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1194 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1195 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1196 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1197 Heps = _mm256_mul_ps(vfeps,H);
1198 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1199 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1200 fvdw12 = _mm256_mul_ps(c12_00,FF);
1201 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1205 /* Calculate temporary vectorial force */
1206 tx = _mm256_mul_ps(fscal,dx00);
1207 ty = _mm256_mul_ps(fscal,dy00);
1208 tz = _mm256_mul_ps(fscal,dz00);
1210 /* Update vectorial force */
1211 fix0 = _mm256_add_ps(fix0,tx);
1212 fiy0 = _mm256_add_ps(fiy0,ty);
1213 fiz0 = _mm256_add_ps(fiz0,tz);
1215 fjx0 = _mm256_add_ps(fjx0,tx);
1216 fjy0 = _mm256_add_ps(fjy0,ty);
1217 fjz0 = _mm256_add_ps(fjz0,tz);
1219 /**************************
1220 * CALCULATE INTERACTIONS *
1221 **************************/
1223 r10 = _mm256_mul_ps(rsq10,rinv10);
1225 /* Compute parameters for interactions between i and j atoms */
1226 qq10 = _mm256_mul_ps(iq1,jq0);
1228 /* Calculate table index by multiplying r with table scale and truncate to integer */
1229 rt = _mm256_mul_ps(r10,vftabscale);
1230 vfitab = _mm256_cvttps_epi32(rt);
1231 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1232 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1233 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1234 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1235 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1236 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1238 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1239 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1240 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1241 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1242 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1243 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1244 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1245 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1246 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1247 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1248 Heps = _mm256_mul_ps(vfeps,H);
1249 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1250 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1251 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1255 /* Calculate temporary vectorial force */
1256 tx = _mm256_mul_ps(fscal,dx10);
1257 ty = _mm256_mul_ps(fscal,dy10);
1258 tz = _mm256_mul_ps(fscal,dz10);
1260 /* Update vectorial force */
1261 fix1 = _mm256_add_ps(fix1,tx);
1262 fiy1 = _mm256_add_ps(fiy1,ty);
1263 fiz1 = _mm256_add_ps(fiz1,tz);
1265 fjx0 = _mm256_add_ps(fjx0,tx);
1266 fjy0 = _mm256_add_ps(fjy0,ty);
1267 fjz0 = _mm256_add_ps(fjz0,tz);
1269 /**************************
1270 * CALCULATE INTERACTIONS *
1271 **************************/
1273 r20 = _mm256_mul_ps(rsq20,rinv20);
1275 /* Compute parameters for interactions between i and j atoms */
1276 qq20 = _mm256_mul_ps(iq2,jq0);
1278 /* Calculate table index by multiplying r with table scale and truncate to integer */
1279 rt = _mm256_mul_ps(r20,vftabscale);
1280 vfitab = _mm256_cvttps_epi32(rt);
1281 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1282 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1283 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1284 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1285 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1286 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1288 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1289 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1290 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1291 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1292 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1293 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1294 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1295 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1296 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1297 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1298 Heps = _mm256_mul_ps(vfeps,H);
1299 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1300 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1301 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1305 /* Calculate temporary vectorial force */
1306 tx = _mm256_mul_ps(fscal,dx20);
1307 ty = _mm256_mul_ps(fscal,dy20);
1308 tz = _mm256_mul_ps(fscal,dz20);
1310 /* Update vectorial force */
1311 fix2 = _mm256_add_ps(fix2,tx);
1312 fiy2 = _mm256_add_ps(fiy2,ty);
1313 fiz2 = _mm256_add_ps(fiz2,tz);
1315 fjx0 = _mm256_add_ps(fjx0,tx);
1316 fjy0 = _mm256_add_ps(fjy0,ty);
1317 fjz0 = _mm256_add_ps(fjz0,tz);
1319 /**************************
1320 * CALCULATE INTERACTIONS *
1321 **************************/
1323 r30 = _mm256_mul_ps(rsq30,rinv30);
1325 /* Compute parameters for interactions between i and j atoms */
1326 qq30 = _mm256_mul_ps(iq3,jq0);
1328 /* Calculate table index by multiplying r with table scale and truncate to integer */
1329 rt = _mm256_mul_ps(r30,vftabscale);
1330 vfitab = _mm256_cvttps_epi32(rt);
1331 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1332 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1333 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1334 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1335 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1336 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1338 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1339 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1340 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1341 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1342 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1343 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1344 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1345 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1346 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1347 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1348 Heps = _mm256_mul_ps(vfeps,H);
1349 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1350 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1351 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
1355 /* Calculate temporary vectorial force */
1356 tx = _mm256_mul_ps(fscal,dx30);
1357 ty = _mm256_mul_ps(fscal,dy30);
1358 tz = _mm256_mul_ps(fscal,dz30);
1360 /* Update vectorial force */
1361 fix3 = _mm256_add_ps(fix3,tx);
1362 fiy3 = _mm256_add_ps(fiy3,ty);
1363 fiz3 = _mm256_add_ps(fiz3,tz);
1365 fjx0 = _mm256_add_ps(fjx0,tx);
1366 fjy0 = _mm256_add_ps(fjy0,ty);
1367 fjz0 = _mm256_add_ps(fjz0,tz);
1369 fjptrA = f+j_coord_offsetA;
1370 fjptrB = f+j_coord_offsetB;
1371 fjptrC = f+j_coord_offsetC;
1372 fjptrD = f+j_coord_offsetD;
1373 fjptrE = f+j_coord_offsetE;
1374 fjptrF = f+j_coord_offsetF;
1375 fjptrG = f+j_coord_offsetG;
1376 fjptrH = f+j_coord_offsetH;
1378 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1380 /* Inner loop uses 168 flops */
1383 if(jidx<j_index_end)
1386 /* Get j neighbor index, and coordinate index */
1387 jnrlistA = jjnr[jidx];
1388 jnrlistB = jjnr[jidx+1];
1389 jnrlistC = jjnr[jidx+2];
1390 jnrlistD = jjnr[jidx+3];
1391 jnrlistE = jjnr[jidx+4];
1392 jnrlistF = jjnr[jidx+5];
1393 jnrlistG = jjnr[jidx+6];
1394 jnrlistH = jjnr[jidx+7];
1395 /* Sign of each element will be negative for non-real atoms.
1396 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1397 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1399 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1400 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1402 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1403 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1404 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1405 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1406 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1407 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1408 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1409 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1410 j_coord_offsetA = DIM*jnrA;
1411 j_coord_offsetB = DIM*jnrB;
1412 j_coord_offsetC = DIM*jnrC;
1413 j_coord_offsetD = DIM*jnrD;
1414 j_coord_offsetE = DIM*jnrE;
1415 j_coord_offsetF = DIM*jnrF;
1416 j_coord_offsetG = DIM*jnrG;
1417 j_coord_offsetH = DIM*jnrH;
1419 /* load j atom coordinates */
1420 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1421 x+j_coord_offsetC,x+j_coord_offsetD,
1422 x+j_coord_offsetE,x+j_coord_offsetF,
1423 x+j_coord_offsetG,x+j_coord_offsetH,
1426 /* Calculate displacement vector */
1427 dx00 = _mm256_sub_ps(ix0,jx0);
1428 dy00 = _mm256_sub_ps(iy0,jy0);
1429 dz00 = _mm256_sub_ps(iz0,jz0);
1430 dx10 = _mm256_sub_ps(ix1,jx0);
1431 dy10 = _mm256_sub_ps(iy1,jy0);
1432 dz10 = _mm256_sub_ps(iz1,jz0);
1433 dx20 = _mm256_sub_ps(ix2,jx0);
1434 dy20 = _mm256_sub_ps(iy2,jy0);
1435 dz20 = _mm256_sub_ps(iz2,jz0);
1436 dx30 = _mm256_sub_ps(ix3,jx0);
1437 dy30 = _mm256_sub_ps(iy3,jy0);
1438 dz30 = _mm256_sub_ps(iz3,jz0);
1440 /* Calculate squared distance and things based on it */
1441 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1442 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1443 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1444 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1446 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1447 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1448 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1449 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1451 /* Load parameters for j particles */
1452 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1453 charge+jnrC+0,charge+jnrD+0,
1454 charge+jnrE+0,charge+jnrF+0,
1455 charge+jnrG+0,charge+jnrH+0);
1456 vdwjidx0A = 2*vdwtype[jnrA+0];
1457 vdwjidx0B = 2*vdwtype[jnrB+0];
1458 vdwjidx0C = 2*vdwtype[jnrC+0];
1459 vdwjidx0D = 2*vdwtype[jnrD+0];
1460 vdwjidx0E = 2*vdwtype[jnrE+0];
1461 vdwjidx0F = 2*vdwtype[jnrF+0];
1462 vdwjidx0G = 2*vdwtype[jnrG+0];
1463 vdwjidx0H = 2*vdwtype[jnrH+0];
1465 fjx0 = _mm256_setzero_ps();
1466 fjy0 = _mm256_setzero_ps();
1467 fjz0 = _mm256_setzero_ps();
1469 /**************************
1470 * CALCULATE INTERACTIONS *
1471 **************************/
1473 r00 = _mm256_mul_ps(rsq00,rinv00);
1474 r00 = _mm256_andnot_ps(dummy_mask,r00);
1476 /* Compute parameters for interactions between i and j atoms */
1477 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1478 vdwioffsetptr0+vdwjidx0B,
1479 vdwioffsetptr0+vdwjidx0C,
1480 vdwioffsetptr0+vdwjidx0D,
1481 vdwioffsetptr0+vdwjidx0E,
1482 vdwioffsetptr0+vdwjidx0F,
1483 vdwioffsetptr0+vdwjidx0G,
1484 vdwioffsetptr0+vdwjidx0H,
1487 /* Calculate table index by multiplying r with table scale and truncate to integer */
1488 rt = _mm256_mul_ps(r00,vftabscale);
1489 vfitab = _mm256_cvttps_epi32(rt);
1490 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1491 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1492 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1493 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1494 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1495 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1497 /* CUBIC SPLINE TABLE DISPERSION */
1498 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1499 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1500 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1501 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1502 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1503 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1504 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1505 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1506 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1507 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1508 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1509 Heps = _mm256_mul_ps(vfeps,H);
1510 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1511 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1512 fvdw6 = _mm256_mul_ps(c6_00,FF);
1514 /* CUBIC SPLINE TABLE REPULSION */
1515 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1516 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1517 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1518 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1519 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1520 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1521 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1522 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1523 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1524 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1525 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1526 Heps = _mm256_mul_ps(vfeps,H);
1527 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1528 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1529 fvdw12 = _mm256_mul_ps(c12_00,FF);
1530 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1534 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1536 /* Calculate temporary vectorial force */
1537 tx = _mm256_mul_ps(fscal,dx00);
1538 ty = _mm256_mul_ps(fscal,dy00);
1539 tz = _mm256_mul_ps(fscal,dz00);
1541 /* Update vectorial force */
1542 fix0 = _mm256_add_ps(fix0,tx);
1543 fiy0 = _mm256_add_ps(fiy0,ty);
1544 fiz0 = _mm256_add_ps(fiz0,tz);
1546 fjx0 = _mm256_add_ps(fjx0,tx);
1547 fjy0 = _mm256_add_ps(fjy0,ty);
1548 fjz0 = _mm256_add_ps(fjz0,tz);
1550 /**************************
1551 * CALCULATE INTERACTIONS *
1552 **************************/
1554 r10 = _mm256_mul_ps(rsq10,rinv10);
1555 r10 = _mm256_andnot_ps(dummy_mask,r10);
1557 /* Compute parameters for interactions between i and j atoms */
1558 qq10 = _mm256_mul_ps(iq1,jq0);
1560 /* Calculate table index by multiplying r with table scale and truncate to integer */
1561 rt = _mm256_mul_ps(r10,vftabscale);
1562 vfitab = _mm256_cvttps_epi32(rt);
1563 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1564 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1565 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1566 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1567 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1568 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1570 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1571 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1572 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1573 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1574 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1575 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1576 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1577 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1578 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1579 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1580 Heps = _mm256_mul_ps(vfeps,H);
1581 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1582 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1583 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1587 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1589 /* Calculate temporary vectorial force */
1590 tx = _mm256_mul_ps(fscal,dx10);
1591 ty = _mm256_mul_ps(fscal,dy10);
1592 tz = _mm256_mul_ps(fscal,dz10);
1594 /* Update vectorial force */
1595 fix1 = _mm256_add_ps(fix1,tx);
1596 fiy1 = _mm256_add_ps(fiy1,ty);
1597 fiz1 = _mm256_add_ps(fiz1,tz);
1599 fjx0 = _mm256_add_ps(fjx0,tx);
1600 fjy0 = _mm256_add_ps(fjy0,ty);
1601 fjz0 = _mm256_add_ps(fjz0,tz);
1603 /**************************
1604 * CALCULATE INTERACTIONS *
1605 **************************/
1607 r20 = _mm256_mul_ps(rsq20,rinv20);
1608 r20 = _mm256_andnot_ps(dummy_mask,r20);
1610 /* Compute parameters for interactions between i and j atoms */
1611 qq20 = _mm256_mul_ps(iq2,jq0);
1613 /* Calculate table index by multiplying r with table scale and truncate to integer */
1614 rt = _mm256_mul_ps(r20,vftabscale);
1615 vfitab = _mm256_cvttps_epi32(rt);
1616 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1617 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1618 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1619 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1620 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1621 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1623 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1624 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1625 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1626 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1627 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1628 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1629 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1630 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1631 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1632 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1633 Heps = _mm256_mul_ps(vfeps,H);
1634 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1635 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1636 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1640 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1642 /* Calculate temporary vectorial force */
1643 tx = _mm256_mul_ps(fscal,dx20);
1644 ty = _mm256_mul_ps(fscal,dy20);
1645 tz = _mm256_mul_ps(fscal,dz20);
1647 /* Update vectorial force */
1648 fix2 = _mm256_add_ps(fix2,tx);
1649 fiy2 = _mm256_add_ps(fiy2,ty);
1650 fiz2 = _mm256_add_ps(fiz2,tz);
1652 fjx0 = _mm256_add_ps(fjx0,tx);
1653 fjy0 = _mm256_add_ps(fjy0,ty);
1654 fjz0 = _mm256_add_ps(fjz0,tz);
1656 /**************************
1657 * CALCULATE INTERACTIONS *
1658 **************************/
1660 r30 = _mm256_mul_ps(rsq30,rinv30);
1661 r30 = _mm256_andnot_ps(dummy_mask,r30);
1663 /* Compute parameters for interactions between i and j atoms */
1664 qq30 = _mm256_mul_ps(iq3,jq0);
1666 /* Calculate table index by multiplying r with table scale and truncate to integer */
1667 rt = _mm256_mul_ps(r30,vftabscale);
1668 vfitab = _mm256_cvttps_epi32(rt);
1669 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1670 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1671 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1672 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1673 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1674 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1676 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1677 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1678 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1679 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1680 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1681 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1682 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1683 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1684 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1685 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1686 Heps = _mm256_mul_ps(vfeps,H);
1687 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1688 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1689 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
1693 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1695 /* Calculate temporary vectorial force */
1696 tx = _mm256_mul_ps(fscal,dx30);
1697 ty = _mm256_mul_ps(fscal,dy30);
1698 tz = _mm256_mul_ps(fscal,dz30);
1700 /* Update vectorial force */
1701 fix3 = _mm256_add_ps(fix3,tx);
1702 fiy3 = _mm256_add_ps(fiy3,ty);
1703 fiz3 = _mm256_add_ps(fiz3,tz);
1705 fjx0 = _mm256_add_ps(fjx0,tx);
1706 fjy0 = _mm256_add_ps(fjy0,ty);
1707 fjz0 = _mm256_add_ps(fjz0,tz);
1709 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1710 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1711 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1712 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1713 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1714 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1715 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1716 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1718 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1720 /* Inner loop uses 172 flops */
1723 /* End of innermost loop */
1725 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1726 f+i_coord_offset,fshift+i_shift_offset);
1728 /* Increment number of inner iterations */
1729 inneriter += j_index_end - j_index_start;
1731 /* Outer loop uses 24 flops */
1734 /* Increment number of outer iterations */
1737 /* Update outer/inner flops */
1739 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*172);