2 * Note: this file was generated by the Gromacs avx_256_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_256_single.h"
34 #include "kernelutil_x86_avx_256_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_avx_256_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_avx_256_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrE,jnrF,jnrG,jnrH;
62 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
63 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
64 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
65 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
66 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
68 real *shiftvec,*fshift,*x,*f;
69 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
71 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
72 real * vdwioffsetptr0;
73 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
74 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
75 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
77 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
80 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
83 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
84 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
86 __m128i vfitab_lo,vfitab_hi;
87 __m128i ifour = _mm_set1_epi32(4);
88 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
91 __m128i ewitab_lo,ewitab_hi;
92 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
93 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
95 __m256 dummy_mask,cutoff_mask;
96 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
97 __m256 one = _mm256_set1_ps(1.0);
98 __m256 two = _mm256_set1_ps(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm256_set1_ps(fr->epsfac);
111 charge = mdatoms->chargeA;
112 nvdwtype = fr->ntype;
114 vdwtype = mdatoms->typeA;
116 vftab = kernel_data->table_vdw->data;
117 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
119 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
120 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
121 beta2 = _mm256_mul_ps(beta,beta);
122 beta3 = _mm256_mul_ps(beta,beta2);
124 ewtab = fr->ic->tabq_coul_FDV0;
125 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
126 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
128 /* Avoid stupid compiler warnings */
129 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
142 for(iidx=0;iidx<4*DIM;iidx++)
147 /* Start outer loop over neighborlists */
148 for(iidx=0; iidx<nri; iidx++)
150 /* Load shift vector for this list */
151 i_shift_offset = DIM*shiftidx[iidx];
153 /* Load limits for loop over neighbors */
154 j_index_start = jindex[iidx];
155 j_index_end = jindex[iidx+1];
157 /* Get outer coordinate index */
159 i_coord_offset = DIM*inr;
161 /* Load i particle coords and add shift vector */
162 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
164 fix0 = _mm256_setzero_ps();
165 fiy0 = _mm256_setzero_ps();
166 fiz0 = _mm256_setzero_ps();
168 /* Load parameters for i particles */
169 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
170 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
172 /* Reset potential sums */
173 velecsum = _mm256_setzero_ps();
174 vvdwsum = _mm256_setzero_ps();
176 /* Start inner kernel loop */
177 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
180 /* Get j neighbor index, and coordinate index */
189 j_coord_offsetA = DIM*jnrA;
190 j_coord_offsetB = DIM*jnrB;
191 j_coord_offsetC = DIM*jnrC;
192 j_coord_offsetD = DIM*jnrD;
193 j_coord_offsetE = DIM*jnrE;
194 j_coord_offsetF = DIM*jnrF;
195 j_coord_offsetG = DIM*jnrG;
196 j_coord_offsetH = DIM*jnrH;
198 /* load j atom coordinates */
199 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
200 x+j_coord_offsetC,x+j_coord_offsetD,
201 x+j_coord_offsetE,x+j_coord_offsetF,
202 x+j_coord_offsetG,x+j_coord_offsetH,
205 /* Calculate displacement vector */
206 dx00 = _mm256_sub_ps(ix0,jx0);
207 dy00 = _mm256_sub_ps(iy0,jy0);
208 dz00 = _mm256_sub_ps(iz0,jz0);
210 /* Calculate squared distance and things based on it */
211 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
213 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
215 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
217 /* Load parameters for j particles */
218 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
219 charge+jnrC+0,charge+jnrD+0,
220 charge+jnrE+0,charge+jnrF+0,
221 charge+jnrG+0,charge+jnrH+0);
222 vdwjidx0A = 2*vdwtype[jnrA+0];
223 vdwjidx0B = 2*vdwtype[jnrB+0];
224 vdwjidx0C = 2*vdwtype[jnrC+0];
225 vdwjidx0D = 2*vdwtype[jnrD+0];
226 vdwjidx0E = 2*vdwtype[jnrE+0];
227 vdwjidx0F = 2*vdwtype[jnrF+0];
228 vdwjidx0G = 2*vdwtype[jnrG+0];
229 vdwjidx0H = 2*vdwtype[jnrH+0];
231 /**************************
232 * CALCULATE INTERACTIONS *
233 **************************/
235 r00 = _mm256_mul_ps(rsq00,rinv00);
237 /* Compute parameters for interactions between i and j atoms */
238 qq00 = _mm256_mul_ps(iq0,jq0);
239 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
240 vdwioffsetptr0+vdwjidx0B,
241 vdwioffsetptr0+vdwjidx0C,
242 vdwioffsetptr0+vdwjidx0D,
243 vdwioffsetptr0+vdwjidx0E,
244 vdwioffsetptr0+vdwjidx0F,
245 vdwioffsetptr0+vdwjidx0G,
246 vdwioffsetptr0+vdwjidx0H,
249 /* Calculate table index by multiplying r with table scale and truncate to integer */
250 rt = _mm256_mul_ps(r00,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,3);
257 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
259 /* EWALD ELECTROSTATICS */
261 /* Analytical PME correction */
262 zeta2 = _mm256_mul_ps(beta2,rsq00);
263 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
264 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
265 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
266 felec = _mm256_mul_ps(qq00,felec);
267 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
268 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
269 velec = _mm256_sub_ps(rinv00,pmecorrV);
270 velec = _mm256_mul_ps(qq00,velec);
272 /* CUBIC SPLINE TABLE DISPERSION */
273 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
274 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
275 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
276 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
277 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
278 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
279 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
280 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
281 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
282 Heps = _mm256_mul_ps(vfeps,H);
283 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
284 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
285 vvdw6 = _mm256_mul_ps(c6_00,VV);
286 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
287 fvdw6 = _mm256_mul_ps(c6_00,FF);
289 /* CUBIC SPLINE TABLE REPULSION */
290 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
291 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
292 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
293 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
294 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
295 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
296 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
297 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
298 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
299 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
300 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
301 Heps = _mm256_mul_ps(vfeps,H);
302 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
303 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
304 vvdw12 = _mm256_mul_ps(c12_00,VV);
305 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
306 fvdw12 = _mm256_mul_ps(c12_00,FF);
307 vvdw = _mm256_add_ps(vvdw12,vvdw6);
308 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velecsum = _mm256_add_ps(velecsum,velec);
312 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
314 fscal = _mm256_add_ps(felec,fvdw);
316 /* Calculate temporary vectorial force */
317 tx = _mm256_mul_ps(fscal,dx00);
318 ty = _mm256_mul_ps(fscal,dy00);
319 tz = _mm256_mul_ps(fscal,dz00);
321 /* Update vectorial force */
322 fix0 = _mm256_add_ps(fix0,tx);
323 fiy0 = _mm256_add_ps(fiy0,ty);
324 fiz0 = _mm256_add_ps(fiz0,tz);
326 fjptrA = f+j_coord_offsetA;
327 fjptrB = f+j_coord_offsetB;
328 fjptrC = f+j_coord_offsetC;
329 fjptrD = f+j_coord_offsetD;
330 fjptrE = f+j_coord_offsetE;
331 fjptrF = f+j_coord_offsetF;
332 fjptrG = f+j_coord_offsetG;
333 fjptrH = f+j_coord_offsetH;
334 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
336 /* Inner loop uses 118 flops */
342 /* Get j neighbor index, and coordinate index */
343 jnrlistA = jjnr[jidx];
344 jnrlistB = jjnr[jidx+1];
345 jnrlistC = jjnr[jidx+2];
346 jnrlistD = jjnr[jidx+3];
347 jnrlistE = jjnr[jidx+4];
348 jnrlistF = jjnr[jidx+5];
349 jnrlistG = jjnr[jidx+6];
350 jnrlistH = jjnr[jidx+7];
351 /* Sign of each element will be negative for non-real atoms.
352 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
353 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
355 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
356 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
358 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
359 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
360 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
361 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
362 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
363 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
364 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
365 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
366 j_coord_offsetA = DIM*jnrA;
367 j_coord_offsetB = DIM*jnrB;
368 j_coord_offsetC = DIM*jnrC;
369 j_coord_offsetD = DIM*jnrD;
370 j_coord_offsetE = DIM*jnrE;
371 j_coord_offsetF = DIM*jnrF;
372 j_coord_offsetG = DIM*jnrG;
373 j_coord_offsetH = DIM*jnrH;
375 /* load j atom coordinates */
376 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
377 x+j_coord_offsetC,x+j_coord_offsetD,
378 x+j_coord_offsetE,x+j_coord_offsetF,
379 x+j_coord_offsetG,x+j_coord_offsetH,
382 /* Calculate displacement vector */
383 dx00 = _mm256_sub_ps(ix0,jx0);
384 dy00 = _mm256_sub_ps(iy0,jy0);
385 dz00 = _mm256_sub_ps(iz0,jz0);
387 /* Calculate squared distance and things based on it */
388 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
390 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
392 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
394 /* Load parameters for j particles */
395 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
396 charge+jnrC+0,charge+jnrD+0,
397 charge+jnrE+0,charge+jnrF+0,
398 charge+jnrG+0,charge+jnrH+0);
399 vdwjidx0A = 2*vdwtype[jnrA+0];
400 vdwjidx0B = 2*vdwtype[jnrB+0];
401 vdwjidx0C = 2*vdwtype[jnrC+0];
402 vdwjidx0D = 2*vdwtype[jnrD+0];
403 vdwjidx0E = 2*vdwtype[jnrE+0];
404 vdwjidx0F = 2*vdwtype[jnrF+0];
405 vdwjidx0G = 2*vdwtype[jnrG+0];
406 vdwjidx0H = 2*vdwtype[jnrH+0];
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 r00 = _mm256_mul_ps(rsq00,rinv00);
413 r00 = _mm256_andnot_ps(dummy_mask,r00);
415 /* Compute parameters for interactions between i and j atoms */
416 qq00 = _mm256_mul_ps(iq0,jq0);
417 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
418 vdwioffsetptr0+vdwjidx0B,
419 vdwioffsetptr0+vdwjidx0C,
420 vdwioffsetptr0+vdwjidx0D,
421 vdwioffsetptr0+vdwjidx0E,
422 vdwioffsetptr0+vdwjidx0F,
423 vdwioffsetptr0+vdwjidx0G,
424 vdwioffsetptr0+vdwjidx0H,
427 /* Calculate table index by multiplying r with table scale and truncate to integer */
428 rt = _mm256_mul_ps(r00,vftabscale);
429 vfitab = _mm256_cvttps_epi32(rt);
430 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
431 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
432 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
433 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
434 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
435 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
437 /* EWALD ELECTROSTATICS */
439 /* Analytical PME correction */
440 zeta2 = _mm256_mul_ps(beta2,rsq00);
441 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
442 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
443 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
444 felec = _mm256_mul_ps(qq00,felec);
445 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
446 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
447 velec = _mm256_sub_ps(rinv00,pmecorrV);
448 velec = _mm256_mul_ps(qq00,velec);
450 /* CUBIC SPLINE TABLE DISPERSION */
451 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
452 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
453 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
454 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
455 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
456 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
457 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
458 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
459 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
460 Heps = _mm256_mul_ps(vfeps,H);
461 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
462 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
463 vvdw6 = _mm256_mul_ps(c6_00,VV);
464 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
465 fvdw6 = _mm256_mul_ps(c6_00,FF);
467 /* CUBIC SPLINE TABLE REPULSION */
468 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
469 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
470 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
471 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
472 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
473 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
474 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
475 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
476 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
477 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
478 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
479 Heps = _mm256_mul_ps(vfeps,H);
480 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
481 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
482 vvdw12 = _mm256_mul_ps(c12_00,VV);
483 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
484 fvdw12 = _mm256_mul_ps(c12_00,FF);
485 vvdw = _mm256_add_ps(vvdw12,vvdw6);
486 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velec = _mm256_andnot_ps(dummy_mask,velec);
490 velecsum = _mm256_add_ps(velecsum,velec);
491 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
492 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
494 fscal = _mm256_add_ps(felec,fvdw);
496 fscal = _mm256_andnot_ps(dummy_mask,fscal);
498 /* Calculate temporary vectorial force */
499 tx = _mm256_mul_ps(fscal,dx00);
500 ty = _mm256_mul_ps(fscal,dy00);
501 tz = _mm256_mul_ps(fscal,dz00);
503 /* Update vectorial force */
504 fix0 = _mm256_add_ps(fix0,tx);
505 fiy0 = _mm256_add_ps(fiy0,ty);
506 fiz0 = _mm256_add_ps(fiz0,tz);
508 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
509 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
510 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
511 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
512 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
513 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
514 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
515 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
516 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
518 /* Inner loop uses 119 flops */
521 /* End of innermost loop */
523 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
524 f+i_coord_offset,fshift+i_shift_offset);
527 /* Update potential energies */
528 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
529 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
531 /* Increment number of inner iterations */
532 inneriter += j_index_end - j_index_start;
534 /* Outer loop uses 9 flops */
537 /* Increment number of outer iterations */
540 /* Update outer/inner flops */
542 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*119);
545 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_256_single
546 * Electrostatics interaction: Ewald
547 * VdW interaction: CubicSplineTable
548 * Geometry: Particle-Particle
549 * Calculate force/pot: Force
552 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_256_single
553 (t_nblist * gmx_restrict nlist,
554 rvec * gmx_restrict xx,
555 rvec * gmx_restrict ff,
556 t_forcerec * gmx_restrict fr,
557 t_mdatoms * gmx_restrict mdatoms,
558 nb_kernel_data_t * gmx_restrict kernel_data,
559 t_nrnb * gmx_restrict nrnb)
561 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
562 * just 0 for non-waters.
563 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
564 * jnr indices corresponding to data put in the four positions in the SIMD register.
566 int i_shift_offset,i_coord_offset,outeriter,inneriter;
567 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
568 int jnrA,jnrB,jnrC,jnrD;
569 int jnrE,jnrF,jnrG,jnrH;
570 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
571 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
572 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
573 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
574 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
576 real *shiftvec,*fshift,*x,*f;
577 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
579 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
580 real * vdwioffsetptr0;
581 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
582 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
583 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
584 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
585 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
588 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
591 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
592 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
594 __m128i vfitab_lo,vfitab_hi;
595 __m128i ifour = _mm_set1_epi32(4);
596 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
599 __m128i ewitab_lo,ewitab_hi;
600 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
601 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
603 __m256 dummy_mask,cutoff_mask;
604 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
605 __m256 one = _mm256_set1_ps(1.0);
606 __m256 two = _mm256_set1_ps(2.0);
612 jindex = nlist->jindex;
614 shiftidx = nlist->shift;
616 shiftvec = fr->shift_vec[0];
617 fshift = fr->fshift[0];
618 facel = _mm256_set1_ps(fr->epsfac);
619 charge = mdatoms->chargeA;
620 nvdwtype = fr->ntype;
622 vdwtype = mdatoms->typeA;
624 vftab = kernel_data->table_vdw->data;
625 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
627 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
628 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
629 beta2 = _mm256_mul_ps(beta,beta);
630 beta3 = _mm256_mul_ps(beta,beta2);
632 ewtab = fr->ic->tabq_coul_F;
633 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
634 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
636 /* Avoid stupid compiler warnings */
637 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
650 for(iidx=0;iidx<4*DIM;iidx++)
655 /* Start outer loop over neighborlists */
656 for(iidx=0; iidx<nri; iidx++)
658 /* Load shift vector for this list */
659 i_shift_offset = DIM*shiftidx[iidx];
661 /* Load limits for loop over neighbors */
662 j_index_start = jindex[iidx];
663 j_index_end = jindex[iidx+1];
665 /* Get outer coordinate index */
667 i_coord_offset = DIM*inr;
669 /* Load i particle coords and add shift vector */
670 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
672 fix0 = _mm256_setzero_ps();
673 fiy0 = _mm256_setzero_ps();
674 fiz0 = _mm256_setzero_ps();
676 /* Load parameters for i particles */
677 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
678 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
680 /* Start inner kernel loop */
681 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
684 /* Get j neighbor index, and coordinate index */
693 j_coord_offsetA = DIM*jnrA;
694 j_coord_offsetB = DIM*jnrB;
695 j_coord_offsetC = DIM*jnrC;
696 j_coord_offsetD = DIM*jnrD;
697 j_coord_offsetE = DIM*jnrE;
698 j_coord_offsetF = DIM*jnrF;
699 j_coord_offsetG = DIM*jnrG;
700 j_coord_offsetH = DIM*jnrH;
702 /* load j atom coordinates */
703 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
704 x+j_coord_offsetC,x+j_coord_offsetD,
705 x+j_coord_offsetE,x+j_coord_offsetF,
706 x+j_coord_offsetG,x+j_coord_offsetH,
709 /* Calculate displacement vector */
710 dx00 = _mm256_sub_ps(ix0,jx0);
711 dy00 = _mm256_sub_ps(iy0,jy0);
712 dz00 = _mm256_sub_ps(iz0,jz0);
714 /* Calculate squared distance and things based on it */
715 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
717 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
719 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
721 /* Load parameters for j particles */
722 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
723 charge+jnrC+0,charge+jnrD+0,
724 charge+jnrE+0,charge+jnrF+0,
725 charge+jnrG+0,charge+jnrH+0);
726 vdwjidx0A = 2*vdwtype[jnrA+0];
727 vdwjidx0B = 2*vdwtype[jnrB+0];
728 vdwjidx0C = 2*vdwtype[jnrC+0];
729 vdwjidx0D = 2*vdwtype[jnrD+0];
730 vdwjidx0E = 2*vdwtype[jnrE+0];
731 vdwjidx0F = 2*vdwtype[jnrF+0];
732 vdwjidx0G = 2*vdwtype[jnrG+0];
733 vdwjidx0H = 2*vdwtype[jnrH+0];
735 /**************************
736 * CALCULATE INTERACTIONS *
737 **************************/
739 r00 = _mm256_mul_ps(rsq00,rinv00);
741 /* Compute parameters for interactions between i and j atoms */
742 qq00 = _mm256_mul_ps(iq0,jq0);
743 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
744 vdwioffsetptr0+vdwjidx0B,
745 vdwioffsetptr0+vdwjidx0C,
746 vdwioffsetptr0+vdwjidx0D,
747 vdwioffsetptr0+vdwjidx0E,
748 vdwioffsetptr0+vdwjidx0F,
749 vdwioffsetptr0+vdwjidx0G,
750 vdwioffsetptr0+vdwjidx0H,
753 /* Calculate table index by multiplying r with table scale and truncate to integer */
754 rt = _mm256_mul_ps(r00,vftabscale);
755 vfitab = _mm256_cvttps_epi32(rt);
756 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
757 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
758 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
759 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
760 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
761 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
763 /* EWALD ELECTROSTATICS */
765 /* Analytical PME correction */
766 zeta2 = _mm256_mul_ps(beta2,rsq00);
767 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
768 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
769 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
770 felec = _mm256_mul_ps(qq00,felec);
772 /* CUBIC SPLINE TABLE DISPERSION */
773 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
774 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
775 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
776 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
777 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
778 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
779 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
780 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
781 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
782 Heps = _mm256_mul_ps(vfeps,H);
783 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
784 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
785 fvdw6 = _mm256_mul_ps(c6_00,FF);
787 /* CUBIC SPLINE TABLE REPULSION */
788 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
789 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
790 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
791 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
792 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
793 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
794 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
795 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
796 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
797 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
798 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
799 Heps = _mm256_mul_ps(vfeps,H);
800 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
801 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
802 fvdw12 = _mm256_mul_ps(c12_00,FF);
803 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
805 fscal = _mm256_add_ps(felec,fvdw);
807 /* Calculate temporary vectorial force */
808 tx = _mm256_mul_ps(fscal,dx00);
809 ty = _mm256_mul_ps(fscal,dy00);
810 tz = _mm256_mul_ps(fscal,dz00);
812 /* Update vectorial force */
813 fix0 = _mm256_add_ps(fix0,tx);
814 fiy0 = _mm256_add_ps(fiy0,ty);
815 fiz0 = _mm256_add_ps(fiz0,tz);
817 fjptrA = f+j_coord_offsetA;
818 fjptrB = f+j_coord_offsetB;
819 fjptrC = f+j_coord_offsetC;
820 fjptrD = f+j_coord_offsetD;
821 fjptrE = f+j_coord_offsetE;
822 fjptrF = f+j_coord_offsetF;
823 fjptrG = f+j_coord_offsetG;
824 fjptrH = f+j_coord_offsetH;
825 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
827 /* Inner loop uses 82 flops */
833 /* Get j neighbor index, and coordinate index */
834 jnrlistA = jjnr[jidx];
835 jnrlistB = jjnr[jidx+1];
836 jnrlistC = jjnr[jidx+2];
837 jnrlistD = jjnr[jidx+3];
838 jnrlistE = jjnr[jidx+4];
839 jnrlistF = jjnr[jidx+5];
840 jnrlistG = jjnr[jidx+6];
841 jnrlistH = jjnr[jidx+7];
842 /* Sign of each element will be negative for non-real atoms.
843 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
844 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
846 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
847 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
849 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
850 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
851 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
852 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
853 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
854 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
855 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
856 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
857 j_coord_offsetA = DIM*jnrA;
858 j_coord_offsetB = DIM*jnrB;
859 j_coord_offsetC = DIM*jnrC;
860 j_coord_offsetD = DIM*jnrD;
861 j_coord_offsetE = DIM*jnrE;
862 j_coord_offsetF = DIM*jnrF;
863 j_coord_offsetG = DIM*jnrG;
864 j_coord_offsetH = DIM*jnrH;
866 /* load j atom coordinates */
867 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
868 x+j_coord_offsetC,x+j_coord_offsetD,
869 x+j_coord_offsetE,x+j_coord_offsetF,
870 x+j_coord_offsetG,x+j_coord_offsetH,
873 /* Calculate displacement vector */
874 dx00 = _mm256_sub_ps(ix0,jx0);
875 dy00 = _mm256_sub_ps(iy0,jy0);
876 dz00 = _mm256_sub_ps(iz0,jz0);
878 /* Calculate squared distance and things based on it */
879 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
881 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
883 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
885 /* Load parameters for j particles */
886 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
887 charge+jnrC+0,charge+jnrD+0,
888 charge+jnrE+0,charge+jnrF+0,
889 charge+jnrG+0,charge+jnrH+0);
890 vdwjidx0A = 2*vdwtype[jnrA+0];
891 vdwjidx0B = 2*vdwtype[jnrB+0];
892 vdwjidx0C = 2*vdwtype[jnrC+0];
893 vdwjidx0D = 2*vdwtype[jnrD+0];
894 vdwjidx0E = 2*vdwtype[jnrE+0];
895 vdwjidx0F = 2*vdwtype[jnrF+0];
896 vdwjidx0G = 2*vdwtype[jnrG+0];
897 vdwjidx0H = 2*vdwtype[jnrH+0];
899 /**************************
900 * CALCULATE INTERACTIONS *
901 **************************/
903 r00 = _mm256_mul_ps(rsq00,rinv00);
904 r00 = _mm256_andnot_ps(dummy_mask,r00);
906 /* Compute parameters for interactions between i and j atoms */
907 qq00 = _mm256_mul_ps(iq0,jq0);
908 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
909 vdwioffsetptr0+vdwjidx0B,
910 vdwioffsetptr0+vdwjidx0C,
911 vdwioffsetptr0+vdwjidx0D,
912 vdwioffsetptr0+vdwjidx0E,
913 vdwioffsetptr0+vdwjidx0F,
914 vdwioffsetptr0+vdwjidx0G,
915 vdwioffsetptr0+vdwjidx0H,
918 /* Calculate table index by multiplying r with table scale and truncate to integer */
919 rt = _mm256_mul_ps(r00,vftabscale);
920 vfitab = _mm256_cvttps_epi32(rt);
921 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
922 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
923 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
924 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
925 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
926 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
928 /* EWALD ELECTROSTATICS */
930 /* Analytical PME correction */
931 zeta2 = _mm256_mul_ps(beta2,rsq00);
932 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
933 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
934 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
935 felec = _mm256_mul_ps(qq00,felec);
937 /* CUBIC SPLINE TABLE DISPERSION */
938 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
939 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
940 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
941 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
942 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
943 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
944 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
945 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
946 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
947 Heps = _mm256_mul_ps(vfeps,H);
948 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
949 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
950 fvdw6 = _mm256_mul_ps(c6_00,FF);
952 /* CUBIC SPLINE TABLE REPULSION */
953 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
954 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
955 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
956 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
957 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
958 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
959 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
960 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
961 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
962 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
963 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
964 Heps = _mm256_mul_ps(vfeps,H);
965 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
966 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
967 fvdw12 = _mm256_mul_ps(c12_00,FF);
968 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
970 fscal = _mm256_add_ps(felec,fvdw);
972 fscal = _mm256_andnot_ps(dummy_mask,fscal);
974 /* Calculate temporary vectorial force */
975 tx = _mm256_mul_ps(fscal,dx00);
976 ty = _mm256_mul_ps(fscal,dy00);
977 tz = _mm256_mul_ps(fscal,dz00);
979 /* Update vectorial force */
980 fix0 = _mm256_add_ps(fix0,tx);
981 fiy0 = _mm256_add_ps(fiy0,ty);
982 fiz0 = _mm256_add_ps(fiz0,tz);
984 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
985 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
986 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
987 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
988 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
989 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
990 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
991 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
992 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
994 /* Inner loop uses 83 flops */
997 /* End of innermost loop */
999 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
1000 f+i_coord_offset,fshift+i_shift_offset);
1002 /* Increment number of inner iterations */
1003 inneriter += j_index_end - j_index_start;
1005 /* Outer loop uses 7 flops */
1008 /* Increment number of outer iterations */
1011 /* Update outer/inner flops */
1013 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*83);