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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW4P1_VF_avx_256_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: None
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwNone_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 * vdwioffsetptr1;
87 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 real * vdwioffsetptr3;
91 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
93 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
97 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
100 __m128i vfitab_lo,vfitab_hi;
101 __m128i ifour = _mm_set1_epi32(4);
102 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
104 __m256 dummy_mask,cutoff_mask;
105 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
106 __m256 one = _mm256_set1_ps(1.0);
107 __m256 two = _mm256_set1_ps(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm256_set1_ps(fr->epsfac);
120 charge = mdatoms->chargeA;
122 vftab = kernel_data->table_elec->data;
123 vftabscale = _mm256_set1_ps(kernel_data->table_elec->scale);
125 /* Setup water-specific parameters */
126 inr = nlist->iinr[0];
127 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
128 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
129 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
131 /* Avoid stupid compiler warnings */
132 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
145 for(iidx=0;iidx<4*DIM;iidx++)
150 /* Start outer loop over neighborlists */
151 for(iidx=0; iidx<nri; iidx++)
153 /* Load shift vector for this list */
154 i_shift_offset = DIM*shiftidx[iidx];
156 /* Load limits for loop over neighbors */
157 j_index_start = jindex[iidx];
158 j_index_end = jindex[iidx+1];
160 /* Get outer coordinate index */
162 i_coord_offset = DIM*inr;
164 /* Load i particle coords and add shift vector */
165 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
166 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
168 fix1 = _mm256_setzero_ps();
169 fiy1 = _mm256_setzero_ps();
170 fiz1 = _mm256_setzero_ps();
171 fix2 = _mm256_setzero_ps();
172 fiy2 = _mm256_setzero_ps();
173 fiz2 = _mm256_setzero_ps();
174 fix3 = _mm256_setzero_ps();
175 fiy3 = _mm256_setzero_ps();
176 fiz3 = _mm256_setzero_ps();
178 /* Reset potential sums */
179 velecsum = _mm256_setzero_ps();
181 /* Start inner kernel loop */
182 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
185 /* Get j neighbor index, and coordinate index */
194 j_coord_offsetA = DIM*jnrA;
195 j_coord_offsetB = DIM*jnrB;
196 j_coord_offsetC = DIM*jnrC;
197 j_coord_offsetD = DIM*jnrD;
198 j_coord_offsetE = DIM*jnrE;
199 j_coord_offsetF = DIM*jnrF;
200 j_coord_offsetG = DIM*jnrG;
201 j_coord_offsetH = DIM*jnrH;
203 /* load j atom coordinates */
204 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
205 x+j_coord_offsetC,x+j_coord_offsetD,
206 x+j_coord_offsetE,x+j_coord_offsetF,
207 x+j_coord_offsetG,x+j_coord_offsetH,
210 /* Calculate displacement vector */
211 dx10 = _mm256_sub_ps(ix1,jx0);
212 dy10 = _mm256_sub_ps(iy1,jy0);
213 dz10 = _mm256_sub_ps(iz1,jz0);
214 dx20 = _mm256_sub_ps(ix2,jx0);
215 dy20 = _mm256_sub_ps(iy2,jy0);
216 dz20 = _mm256_sub_ps(iz2,jz0);
217 dx30 = _mm256_sub_ps(ix3,jx0);
218 dy30 = _mm256_sub_ps(iy3,jy0);
219 dz30 = _mm256_sub_ps(iz3,jz0);
221 /* Calculate squared distance and things based on it */
222 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
223 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
224 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
226 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
227 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
228 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
230 /* Load parameters for j particles */
231 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
232 charge+jnrC+0,charge+jnrD+0,
233 charge+jnrE+0,charge+jnrF+0,
234 charge+jnrG+0,charge+jnrH+0);
236 fjx0 = _mm256_setzero_ps();
237 fjy0 = _mm256_setzero_ps();
238 fjz0 = _mm256_setzero_ps();
240 /**************************
241 * CALCULATE INTERACTIONS *
242 **************************/
244 r10 = _mm256_mul_ps(rsq10,rinv10);
246 /* Compute parameters for interactions between i and j atoms */
247 qq10 = _mm256_mul_ps(iq1,jq0);
249 /* Calculate table index by multiplying r with table scale and truncate to integer */
250 rt = _mm256_mul_ps(r10,vftabscale);
251 vfitab = _mm256_cvttps_epi32(rt);
252 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
253 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
254 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
255 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
256 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
257 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
259 /* CUBIC SPLINE TABLE ELECTROSTATICS */
260 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
261 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
262 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
263 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
264 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
265 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
266 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
267 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
268 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
269 Heps = _mm256_mul_ps(vfeps,H);
270 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
271 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
272 velec = _mm256_mul_ps(qq10,VV);
273 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
274 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
276 /* Update potential sum for this i atom from the interaction with this j atom. */
277 velecsum = _mm256_add_ps(velecsum,velec);
281 /* Calculate temporary vectorial force */
282 tx = _mm256_mul_ps(fscal,dx10);
283 ty = _mm256_mul_ps(fscal,dy10);
284 tz = _mm256_mul_ps(fscal,dz10);
286 /* Update vectorial force */
287 fix1 = _mm256_add_ps(fix1,tx);
288 fiy1 = _mm256_add_ps(fiy1,ty);
289 fiz1 = _mm256_add_ps(fiz1,tz);
291 fjx0 = _mm256_add_ps(fjx0,tx);
292 fjy0 = _mm256_add_ps(fjy0,ty);
293 fjz0 = _mm256_add_ps(fjz0,tz);
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
299 r20 = _mm256_mul_ps(rsq20,rinv20);
301 /* Compute parameters for interactions between i and j atoms */
302 qq20 = _mm256_mul_ps(iq2,jq0);
304 /* Calculate table index by multiplying r with table scale and truncate to integer */
305 rt = _mm256_mul_ps(r20,vftabscale);
306 vfitab = _mm256_cvttps_epi32(rt);
307 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
308 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
309 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
310 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
311 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
312 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
314 /* CUBIC SPLINE TABLE ELECTROSTATICS */
315 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
316 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
317 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
318 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
319 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
320 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
321 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
322 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
323 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
324 Heps = _mm256_mul_ps(vfeps,H);
325 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
326 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
327 velec = _mm256_mul_ps(qq20,VV);
328 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
329 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
331 /* Update potential sum for this i atom from the interaction with this j atom. */
332 velecsum = _mm256_add_ps(velecsum,velec);
336 /* Calculate temporary vectorial force */
337 tx = _mm256_mul_ps(fscal,dx20);
338 ty = _mm256_mul_ps(fscal,dy20);
339 tz = _mm256_mul_ps(fscal,dz20);
341 /* Update vectorial force */
342 fix2 = _mm256_add_ps(fix2,tx);
343 fiy2 = _mm256_add_ps(fiy2,ty);
344 fiz2 = _mm256_add_ps(fiz2,tz);
346 fjx0 = _mm256_add_ps(fjx0,tx);
347 fjy0 = _mm256_add_ps(fjy0,ty);
348 fjz0 = _mm256_add_ps(fjz0,tz);
350 /**************************
351 * CALCULATE INTERACTIONS *
352 **************************/
354 r30 = _mm256_mul_ps(rsq30,rinv30);
356 /* Compute parameters for interactions between i and j atoms */
357 qq30 = _mm256_mul_ps(iq3,jq0);
359 /* Calculate table index by multiplying r with table scale and truncate to integer */
360 rt = _mm256_mul_ps(r30,vftabscale);
361 vfitab = _mm256_cvttps_epi32(rt);
362 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
363 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
364 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
365 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
366 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
367 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
369 /* CUBIC SPLINE TABLE ELECTROSTATICS */
370 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
371 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
372 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
373 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
374 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
375 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
376 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
377 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
378 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
379 Heps = _mm256_mul_ps(vfeps,H);
380 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
381 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
382 velec = _mm256_mul_ps(qq30,VV);
383 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
384 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
386 /* Update potential sum for this i atom from the interaction with this j atom. */
387 velecsum = _mm256_add_ps(velecsum,velec);
391 /* Calculate temporary vectorial force */
392 tx = _mm256_mul_ps(fscal,dx30);
393 ty = _mm256_mul_ps(fscal,dy30);
394 tz = _mm256_mul_ps(fscal,dz30);
396 /* Update vectorial force */
397 fix3 = _mm256_add_ps(fix3,tx);
398 fiy3 = _mm256_add_ps(fiy3,ty);
399 fiz3 = _mm256_add_ps(fiz3,tz);
401 fjx0 = _mm256_add_ps(fjx0,tx);
402 fjy0 = _mm256_add_ps(fjy0,ty);
403 fjz0 = _mm256_add_ps(fjz0,tz);
405 fjptrA = f+j_coord_offsetA;
406 fjptrB = f+j_coord_offsetB;
407 fjptrC = f+j_coord_offsetC;
408 fjptrD = f+j_coord_offsetD;
409 fjptrE = f+j_coord_offsetE;
410 fjptrF = f+j_coord_offsetF;
411 fjptrG = f+j_coord_offsetG;
412 fjptrH = f+j_coord_offsetH;
414 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
416 /* Inner loop uses 132 flops */
422 /* Get j neighbor index, and coordinate index */
423 jnrlistA = jjnr[jidx];
424 jnrlistB = jjnr[jidx+1];
425 jnrlistC = jjnr[jidx+2];
426 jnrlistD = jjnr[jidx+3];
427 jnrlistE = jjnr[jidx+4];
428 jnrlistF = jjnr[jidx+5];
429 jnrlistG = jjnr[jidx+6];
430 jnrlistH = jjnr[jidx+7];
431 /* Sign of each element will be negative for non-real atoms.
432 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
433 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
435 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
436 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
438 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
439 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
440 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
441 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
442 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
443 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
444 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
445 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
446 j_coord_offsetA = DIM*jnrA;
447 j_coord_offsetB = DIM*jnrB;
448 j_coord_offsetC = DIM*jnrC;
449 j_coord_offsetD = DIM*jnrD;
450 j_coord_offsetE = DIM*jnrE;
451 j_coord_offsetF = DIM*jnrF;
452 j_coord_offsetG = DIM*jnrG;
453 j_coord_offsetH = DIM*jnrH;
455 /* load j atom coordinates */
456 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
457 x+j_coord_offsetC,x+j_coord_offsetD,
458 x+j_coord_offsetE,x+j_coord_offsetF,
459 x+j_coord_offsetG,x+j_coord_offsetH,
462 /* Calculate displacement vector */
463 dx10 = _mm256_sub_ps(ix1,jx0);
464 dy10 = _mm256_sub_ps(iy1,jy0);
465 dz10 = _mm256_sub_ps(iz1,jz0);
466 dx20 = _mm256_sub_ps(ix2,jx0);
467 dy20 = _mm256_sub_ps(iy2,jy0);
468 dz20 = _mm256_sub_ps(iz2,jz0);
469 dx30 = _mm256_sub_ps(ix3,jx0);
470 dy30 = _mm256_sub_ps(iy3,jy0);
471 dz30 = _mm256_sub_ps(iz3,jz0);
473 /* Calculate squared distance and things based on it */
474 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
475 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
476 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
478 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
479 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
480 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
482 /* Load parameters for j particles */
483 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
484 charge+jnrC+0,charge+jnrD+0,
485 charge+jnrE+0,charge+jnrF+0,
486 charge+jnrG+0,charge+jnrH+0);
488 fjx0 = _mm256_setzero_ps();
489 fjy0 = _mm256_setzero_ps();
490 fjz0 = _mm256_setzero_ps();
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 r10 = _mm256_mul_ps(rsq10,rinv10);
497 r10 = _mm256_andnot_ps(dummy_mask,r10);
499 /* Compute parameters for interactions between i and j atoms */
500 qq10 = _mm256_mul_ps(iq1,jq0);
502 /* Calculate table index by multiplying r with table scale and truncate to integer */
503 rt = _mm256_mul_ps(r10,vftabscale);
504 vfitab = _mm256_cvttps_epi32(rt);
505 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
506 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
507 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
508 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
509 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
510 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
512 /* CUBIC SPLINE TABLE ELECTROSTATICS */
513 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
514 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
515 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
516 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
517 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
518 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
519 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
520 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
521 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
522 Heps = _mm256_mul_ps(vfeps,H);
523 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
524 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
525 velec = _mm256_mul_ps(qq10,VV);
526 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
527 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
529 /* Update potential sum for this i atom from the interaction with this j atom. */
530 velec = _mm256_andnot_ps(dummy_mask,velec);
531 velecsum = _mm256_add_ps(velecsum,velec);
535 fscal = _mm256_andnot_ps(dummy_mask,fscal);
537 /* Calculate temporary vectorial force */
538 tx = _mm256_mul_ps(fscal,dx10);
539 ty = _mm256_mul_ps(fscal,dy10);
540 tz = _mm256_mul_ps(fscal,dz10);
542 /* Update vectorial force */
543 fix1 = _mm256_add_ps(fix1,tx);
544 fiy1 = _mm256_add_ps(fiy1,ty);
545 fiz1 = _mm256_add_ps(fiz1,tz);
547 fjx0 = _mm256_add_ps(fjx0,tx);
548 fjy0 = _mm256_add_ps(fjy0,ty);
549 fjz0 = _mm256_add_ps(fjz0,tz);
551 /**************************
552 * CALCULATE INTERACTIONS *
553 **************************/
555 r20 = _mm256_mul_ps(rsq20,rinv20);
556 r20 = _mm256_andnot_ps(dummy_mask,r20);
558 /* Compute parameters for interactions between i and j atoms */
559 qq20 = _mm256_mul_ps(iq2,jq0);
561 /* Calculate table index by multiplying r with table scale and truncate to integer */
562 rt = _mm256_mul_ps(r20,vftabscale);
563 vfitab = _mm256_cvttps_epi32(rt);
564 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
565 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
566 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
567 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
568 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
569 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
571 /* CUBIC SPLINE TABLE ELECTROSTATICS */
572 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
573 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
574 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
575 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
576 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
577 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
578 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
579 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
580 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
581 Heps = _mm256_mul_ps(vfeps,H);
582 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
583 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
584 velec = _mm256_mul_ps(qq20,VV);
585 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
586 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velec = _mm256_andnot_ps(dummy_mask,velec);
590 velecsum = _mm256_add_ps(velecsum,velec);
594 fscal = _mm256_andnot_ps(dummy_mask,fscal);
596 /* Calculate temporary vectorial force */
597 tx = _mm256_mul_ps(fscal,dx20);
598 ty = _mm256_mul_ps(fscal,dy20);
599 tz = _mm256_mul_ps(fscal,dz20);
601 /* Update vectorial force */
602 fix2 = _mm256_add_ps(fix2,tx);
603 fiy2 = _mm256_add_ps(fiy2,ty);
604 fiz2 = _mm256_add_ps(fiz2,tz);
606 fjx0 = _mm256_add_ps(fjx0,tx);
607 fjy0 = _mm256_add_ps(fjy0,ty);
608 fjz0 = _mm256_add_ps(fjz0,tz);
610 /**************************
611 * CALCULATE INTERACTIONS *
612 **************************/
614 r30 = _mm256_mul_ps(rsq30,rinv30);
615 r30 = _mm256_andnot_ps(dummy_mask,r30);
617 /* Compute parameters for interactions between i and j atoms */
618 qq30 = _mm256_mul_ps(iq3,jq0);
620 /* Calculate table index by multiplying r with table scale and truncate to integer */
621 rt = _mm256_mul_ps(r30,vftabscale);
622 vfitab = _mm256_cvttps_epi32(rt);
623 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
624 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
625 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
626 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
627 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
628 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
630 /* CUBIC SPLINE TABLE ELECTROSTATICS */
631 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
632 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
633 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
634 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
635 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
636 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
637 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
638 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
639 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
640 Heps = _mm256_mul_ps(vfeps,H);
641 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
642 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
643 velec = _mm256_mul_ps(qq30,VV);
644 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
645 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
647 /* Update potential sum for this i atom from the interaction with this j atom. */
648 velec = _mm256_andnot_ps(dummy_mask,velec);
649 velecsum = _mm256_add_ps(velecsum,velec);
653 fscal = _mm256_andnot_ps(dummy_mask,fscal);
655 /* Calculate temporary vectorial force */
656 tx = _mm256_mul_ps(fscal,dx30);
657 ty = _mm256_mul_ps(fscal,dy30);
658 tz = _mm256_mul_ps(fscal,dz30);
660 /* Update vectorial force */
661 fix3 = _mm256_add_ps(fix3,tx);
662 fiy3 = _mm256_add_ps(fiy3,ty);
663 fiz3 = _mm256_add_ps(fiz3,tz);
665 fjx0 = _mm256_add_ps(fjx0,tx);
666 fjy0 = _mm256_add_ps(fjy0,ty);
667 fjz0 = _mm256_add_ps(fjz0,tz);
669 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
670 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
671 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
672 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
673 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
674 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
675 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
676 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
678 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
680 /* Inner loop uses 135 flops */
683 /* End of innermost loop */
685 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
686 f+i_coord_offset+DIM,fshift+i_shift_offset);
689 /* Update potential energies */
690 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
692 /* Increment number of inner iterations */
693 inneriter += j_index_end - j_index_start;
695 /* Outer loop uses 19 flops */
698 /* Increment number of outer iterations */
701 /* Update outer/inner flops */
703 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*135);
706 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW4P1_F_avx_256_single
707 * Electrostatics interaction: CubicSplineTable
708 * VdW interaction: None
709 * Geometry: Water4-Particle
710 * Calculate force/pot: Force
713 nb_kernel_ElecCSTab_VdwNone_GeomW4P1_F_avx_256_single
714 (t_nblist * gmx_restrict nlist,
715 rvec * gmx_restrict xx,
716 rvec * gmx_restrict ff,
717 t_forcerec * gmx_restrict fr,
718 t_mdatoms * gmx_restrict mdatoms,
719 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
720 t_nrnb * gmx_restrict nrnb)
722 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
723 * just 0 for non-waters.
724 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
725 * jnr indices corresponding to data put in the four positions in the SIMD register.
727 int i_shift_offset,i_coord_offset,outeriter,inneriter;
728 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
729 int jnrA,jnrB,jnrC,jnrD;
730 int jnrE,jnrF,jnrG,jnrH;
731 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
732 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
733 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
734 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
735 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
737 real *shiftvec,*fshift,*x,*f;
738 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
740 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
741 real * vdwioffsetptr1;
742 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
743 real * vdwioffsetptr2;
744 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
745 real * vdwioffsetptr3;
746 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
747 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
748 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
749 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
750 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
751 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
752 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
755 __m128i vfitab_lo,vfitab_hi;
756 __m128i ifour = _mm_set1_epi32(4);
757 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
759 __m256 dummy_mask,cutoff_mask;
760 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
761 __m256 one = _mm256_set1_ps(1.0);
762 __m256 two = _mm256_set1_ps(2.0);
768 jindex = nlist->jindex;
770 shiftidx = nlist->shift;
772 shiftvec = fr->shift_vec[0];
773 fshift = fr->fshift[0];
774 facel = _mm256_set1_ps(fr->epsfac);
775 charge = mdatoms->chargeA;
777 vftab = kernel_data->table_elec->data;
778 vftabscale = _mm256_set1_ps(kernel_data->table_elec->scale);
780 /* Setup water-specific parameters */
781 inr = nlist->iinr[0];
782 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
783 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
784 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
786 /* Avoid stupid compiler warnings */
787 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
800 for(iidx=0;iidx<4*DIM;iidx++)
805 /* Start outer loop over neighborlists */
806 for(iidx=0; iidx<nri; iidx++)
808 /* Load shift vector for this list */
809 i_shift_offset = DIM*shiftidx[iidx];
811 /* Load limits for loop over neighbors */
812 j_index_start = jindex[iidx];
813 j_index_end = jindex[iidx+1];
815 /* Get outer coordinate index */
817 i_coord_offset = DIM*inr;
819 /* Load i particle coords and add shift vector */
820 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
821 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
823 fix1 = _mm256_setzero_ps();
824 fiy1 = _mm256_setzero_ps();
825 fiz1 = _mm256_setzero_ps();
826 fix2 = _mm256_setzero_ps();
827 fiy2 = _mm256_setzero_ps();
828 fiz2 = _mm256_setzero_ps();
829 fix3 = _mm256_setzero_ps();
830 fiy3 = _mm256_setzero_ps();
831 fiz3 = _mm256_setzero_ps();
833 /* Start inner kernel loop */
834 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
837 /* Get j neighbor index, and coordinate index */
846 j_coord_offsetA = DIM*jnrA;
847 j_coord_offsetB = DIM*jnrB;
848 j_coord_offsetC = DIM*jnrC;
849 j_coord_offsetD = DIM*jnrD;
850 j_coord_offsetE = DIM*jnrE;
851 j_coord_offsetF = DIM*jnrF;
852 j_coord_offsetG = DIM*jnrG;
853 j_coord_offsetH = DIM*jnrH;
855 /* load j atom coordinates */
856 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
857 x+j_coord_offsetC,x+j_coord_offsetD,
858 x+j_coord_offsetE,x+j_coord_offsetF,
859 x+j_coord_offsetG,x+j_coord_offsetH,
862 /* Calculate displacement vector */
863 dx10 = _mm256_sub_ps(ix1,jx0);
864 dy10 = _mm256_sub_ps(iy1,jy0);
865 dz10 = _mm256_sub_ps(iz1,jz0);
866 dx20 = _mm256_sub_ps(ix2,jx0);
867 dy20 = _mm256_sub_ps(iy2,jy0);
868 dz20 = _mm256_sub_ps(iz2,jz0);
869 dx30 = _mm256_sub_ps(ix3,jx0);
870 dy30 = _mm256_sub_ps(iy3,jy0);
871 dz30 = _mm256_sub_ps(iz3,jz0);
873 /* Calculate squared distance and things based on it */
874 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
875 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
876 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
878 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
879 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
880 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
882 /* Load parameters for j particles */
883 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
884 charge+jnrC+0,charge+jnrD+0,
885 charge+jnrE+0,charge+jnrF+0,
886 charge+jnrG+0,charge+jnrH+0);
888 fjx0 = _mm256_setzero_ps();
889 fjy0 = _mm256_setzero_ps();
890 fjz0 = _mm256_setzero_ps();
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 r10 = _mm256_mul_ps(rsq10,rinv10);
898 /* Compute parameters for interactions between i and j atoms */
899 qq10 = _mm256_mul_ps(iq1,jq0);
901 /* Calculate table index by multiplying r with table scale and truncate to integer */
902 rt = _mm256_mul_ps(r10,vftabscale);
903 vfitab = _mm256_cvttps_epi32(rt);
904 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
905 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
906 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
907 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
908 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
909 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
911 /* CUBIC SPLINE TABLE ELECTROSTATICS */
912 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
913 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
914 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
915 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
916 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
917 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
918 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
919 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
920 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
921 Heps = _mm256_mul_ps(vfeps,H);
922 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
923 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
924 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
928 /* Calculate temporary vectorial force */
929 tx = _mm256_mul_ps(fscal,dx10);
930 ty = _mm256_mul_ps(fscal,dy10);
931 tz = _mm256_mul_ps(fscal,dz10);
933 /* Update vectorial force */
934 fix1 = _mm256_add_ps(fix1,tx);
935 fiy1 = _mm256_add_ps(fiy1,ty);
936 fiz1 = _mm256_add_ps(fiz1,tz);
938 fjx0 = _mm256_add_ps(fjx0,tx);
939 fjy0 = _mm256_add_ps(fjy0,ty);
940 fjz0 = _mm256_add_ps(fjz0,tz);
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
946 r20 = _mm256_mul_ps(rsq20,rinv20);
948 /* Compute parameters for interactions between i and j atoms */
949 qq20 = _mm256_mul_ps(iq2,jq0);
951 /* Calculate table index by multiplying r with table scale and truncate to integer */
952 rt = _mm256_mul_ps(r20,vftabscale);
953 vfitab = _mm256_cvttps_epi32(rt);
954 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
955 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
956 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
957 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
958 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
959 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
961 /* CUBIC SPLINE TABLE ELECTROSTATICS */
962 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
963 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
964 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
965 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
966 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
967 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
968 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
969 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
970 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
971 Heps = _mm256_mul_ps(vfeps,H);
972 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
973 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
974 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
978 /* Calculate temporary vectorial force */
979 tx = _mm256_mul_ps(fscal,dx20);
980 ty = _mm256_mul_ps(fscal,dy20);
981 tz = _mm256_mul_ps(fscal,dz20);
983 /* Update vectorial force */
984 fix2 = _mm256_add_ps(fix2,tx);
985 fiy2 = _mm256_add_ps(fiy2,ty);
986 fiz2 = _mm256_add_ps(fiz2,tz);
988 fjx0 = _mm256_add_ps(fjx0,tx);
989 fjy0 = _mm256_add_ps(fjy0,ty);
990 fjz0 = _mm256_add_ps(fjz0,tz);
992 /**************************
993 * CALCULATE INTERACTIONS *
994 **************************/
996 r30 = _mm256_mul_ps(rsq30,rinv30);
998 /* Compute parameters for interactions between i and j atoms */
999 qq30 = _mm256_mul_ps(iq3,jq0);
1001 /* Calculate table index by multiplying r with table scale and truncate to integer */
1002 rt = _mm256_mul_ps(r30,vftabscale);
1003 vfitab = _mm256_cvttps_epi32(rt);
1004 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1005 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1006 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1007 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1008 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1009 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1011 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1012 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1013 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1014 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1015 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1016 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1017 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1018 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1019 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1020 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1021 Heps = _mm256_mul_ps(vfeps,H);
1022 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1023 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1024 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
1028 /* Calculate temporary vectorial force */
1029 tx = _mm256_mul_ps(fscal,dx30);
1030 ty = _mm256_mul_ps(fscal,dy30);
1031 tz = _mm256_mul_ps(fscal,dz30);
1033 /* Update vectorial force */
1034 fix3 = _mm256_add_ps(fix3,tx);
1035 fiy3 = _mm256_add_ps(fiy3,ty);
1036 fiz3 = _mm256_add_ps(fiz3,tz);
1038 fjx0 = _mm256_add_ps(fjx0,tx);
1039 fjy0 = _mm256_add_ps(fjy0,ty);
1040 fjz0 = _mm256_add_ps(fjz0,tz);
1042 fjptrA = f+j_coord_offsetA;
1043 fjptrB = f+j_coord_offsetB;
1044 fjptrC = f+j_coord_offsetC;
1045 fjptrD = f+j_coord_offsetD;
1046 fjptrE = f+j_coord_offsetE;
1047 fjptrF = f+j_coord_offsetF;
1048 fjptrG = f+j_coord_offsetG;
1049 fjptrH = f+j_coord_offsetH;
1051 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1053 /* Inner loop uses 120 flops */
1056 if(jidx<j_index_end)
1059 /* Get j neighbor index, and coordinate index */
1060 jnrlistA = jjnr[jidx];
1061 jnrlistB = jjnr[jidx+1];
1062 jnrlistC = jjnr[jidx+2];
1063 jnrlistD = jjnr[jidx+3];
1064 jnrlistE = jjnr[jidx+4];
1065 jnrlistF = jjnr[jidx+5];
1066 jnrlistG = jjnr[jidx+6];
1067 jnrlistH = jjnr[jidx+7];
1068 /* Sign of each element will be negative for non-real atoms.
1069 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1070 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1072 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1073 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1075 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1076 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1077 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1078 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1079 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1080 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1081 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1082 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1083 j_coord_offsetA = DIM*jnrA;
1084 j_coord_offsetB = DIM*jnrB;
1085 j_coord_offsetC = DIM*jnrC;
1086 j_coord_offsetD = DIM*jnrD;
1087 j_coord_offsetE = DIM*jnrE;
1088 j_coord_offsetF = DIM*jnrF;
1089 j_coord_offsetG = DIM*jnrG;
1090 j_coord_offsetH = DIM*jnrH;
1092 /* load j atom coordinates */
1093 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1094 x+j_coord_offsetC,x+j_coord_offsetD,
1095 x+j_coord_offsetE,x+j_coord_offsetF,
1096 x+j_coord_offsetG,x+j_coord_offsetH,
1099 /* Calculate displacement vector */
1100 dx10 = _mm256_sub_ps(ix1,jx0);
1101 dy10 = _mm256_sub_ps(iy1,jy0);
1102 dz10 = _mm256_sub_ps(iz1,jz0);
1103 dx20 = _mm256_sub_ps(ix2,jx0);
1104 dy20 = _mm256_sub_ps(iy2,jy0);
1105 dz20 = _mm256_sub_ps(iz2,jz0);
1106 dx30 = _mm256_sub_ps(ix3,jx0);
1107 dy30 = _mm256_sub_ps(iy3,jy0);
1108 dz30 = _mm256_sub_ps(iz3,jz0);
1110 /* Calculate squared distance and things based on it */
1111 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1112 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1113 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1115 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1116 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1117 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1119 /* Load parameters for j particles */
1120 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1121 charge+jnrC+0,charge+jnrD+0,
1122 charge+jnrE+0,charge+jnrF+0,
1123 charge+jnrG+0,charge+jnrH+0);
1125 fjx0 = _mm256_setzero_ps();
1126 fjy0 = _mm256_setzero_ps();
1127 fjz0 = _mm256_setzero_ps();
1129 /**************************
1130 * CALCULATE INTERACTIONS *
1131 **************************/
1133 r10 = _mm256_mul_ps(rsq10,rinv10);
1134 r10 = _mm256_andnot_ps(dummy_mask,r10);
1136 /* Compute parameters for interactions between i and j atoms */
1137 qq10 = _mm256_mul_ps(iq1,jq0);
1139 /* Calculate table index by multiplying r with table scale and truncate to integer */
1140 rt = _mm256_mul_ps(r10,vftabscale);
1141 vfitab = _mm256_cvttps_epi32(rt);
1142 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1143 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1144 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1145 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1146 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1147 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1149 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1150 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1151 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1152 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1153 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1154 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1155 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1156 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1157 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1158 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1159 Heps = _mm256_mul_ps(vfeps,H);
1160 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1161 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1162 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1166 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1168 /* Calculate temporary vectorial force */
1169 tx = _mm256_mul_ps(fscal,dx10);
1170 ty = _mm256_mul_ps(fscal,dy10);
1171 tz = _mm256_mul_ps(fscal,dz10);
1173 /* Update vectorial force */
1174 fix1 = _mm256_add_ps(fix1,tx);
1175 fiy1 = _mm256_add_ps(fiy1,ty);
1176 fiz1 = _mm256_add_ps(fiz1,tz);
1178 fjx0 = _mm256_add_ps(fjx0,tx);
1179 fjy0 = _mm256_add_ps(fjy0,ty);
1180 fjz0 = _mm256_add_ps(fjz0,tz);
1182 /**************************
1183 * CALCULATE INTERACTIONS *
1184 **************************/
1186 r20 = _mm256_mul_ps(rsq20,rinv20);
1187 r20 = _mm256_andnot_ps(dummy_mask,r20);
1189 /* Compute parameters for interactions between i and j atoms */
1190 qq20 = _mm256_mul_ps(iq2,jq0);
1192 /* Calculate table index by multiplying r with table scale and truncate to integer */
1193 rt = _mm256_mul_ps(r20,vftabscale);
1194 vfitab = _mm256_cvttps_epi32(rt);
1195 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1196 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1197 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1198 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1199 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1200 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1202 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1203 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1204 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1205 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1206 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1207 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1208 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1209 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1210 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1211 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1212 Heps = _mm256_mul_ps(vfeps,H);
1213 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1214 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1215 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1219 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1221 /* Calculate temporary vectorial force */
1222 tx = _mm256_mul_ps(fscal,dx20);
1223 ty = _mm256_mul_ps(fscal,dy20);
1224 tz = _mm256_mul_ps(fscal,dz20);
1226 /* Update vectorial force */
1227 fix2 = _mm256_add_ps(fix2,tx);
1228 fiy2 = _mm256_add_ps(fiy2,ty);
1229 fiz2 = _mm256_add_ps(fiz2,tz);
1231 fjx0 = _mm256_add_ps(fjx0,tx);
1232 fjy0 = _mm256_add_ps(fjy0,ty);
1233 fjz0 = _mm256_add_ps(fjz0,tz);
1235 /**************************
1236 * CALCULATE INTERACTIONS *
1237 **************************/
1239 r30 = _mm256_mul_ps(rsq30,rinv30);
1240 r30 = _mm256_andnot_ps(dummy_mask,r30);
1242 /* Compute parameters for interactions between i and j atoms */
1243 qq30 = _mm256_mul_ps(iq3,jq0);
1245 /* Calculate table index by multiplying r with table scale and truncate to integer */
1246 rt = _mm256_mul_ps(r30,vftabscale);
1247 vfitab = _mm256_cvttps_epi32(rt);
1248 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1249 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1250 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1251 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1252 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1253 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1255 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1256 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1257 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1258 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1259 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1260 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1261 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1262 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1263 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1264 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1265 Heps = _mm256_mul_ps(vfeps,H);
1266 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1267 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1268 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq30,FF),_mm256_mul_ps(vftabscale,rinv30)));
1272 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1274 /* Calculate temporary vectorial force */
1275 tx = _mm256_mul_ps(fscal,dx30);
1276 ty = _mm256_mul_ps(fscal,dy30);
1277 tz = _mm256_mul_ps(fscal,dz30);
1279 /* Update vectorial force */
1280 fix3 = _mm256_add_ps(fix3,tx);
1281 fiy3 = _mm256_add_ps(fiy3,ty);
1282 fiz3 = _mm256_add_ps(fiz3,tz);
1284 fjx0 = _mm256_add_ps(fjx0,tx);
1285 fjy0 = _mm256_add_ps(fjy0,ty);
1286 fjz0 = _mm256_add_ps(fjz0,tz);
1288 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1289 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1290 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1291 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1292 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1293 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1294 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1295 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1297 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1299 /* Inner loop uses 123 flops */
1302 /* End of innermost loop */
1304 gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1305 f+i_coord_offset+DIM,fshift+i_shift_offset);
1307 /* Increment number of inner iterations */
1308 inneriter += j_index_end - j_index_start;
1310 /* Outer loop uses 18 flops */
1313 /* Increment number of outer iterations */
1316 /* Update outer/inner flops */
1318 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*123);