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_ElecGB_VdwCSTab_GeomP1P1_VF_avx_256_single
38 * Electrostatics interaction: GeneralizedBorn
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecGB_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 __m128i gbitab_lo,gbitab_hi;
81 __m256 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
82 __m256 minushalf = _mm256_set1_ps(-0.5);
83 real *invsqrta,*dvda,*gbtab;
85 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
88 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
89 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
91 __m128i vfitab_lo,vfitab_hi;
92 __m128i ifour = _mm_set1_epi32(4);
93 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
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 invsqrta = fr->invsqrta;
121 gbtabscale = _mm256_set1_ps(fr->gbtab.scale);
122 gbtab = fr->gbtab.data;
123 gbinvepsdiff = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
125 /* Avoid stupid compiler warnings */
126 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
139 for(iidx=0;iidx<4*DIM;iidx++)
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
161 fix0 = _mm256_setzero_ps();
162 fiy0 = _mm256_setzero_ps();
163 fiz0 = _mm256_setzero_ps();
165 /* Load parameters for i particles */
166 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
167 isai0 = _mm256_set1_ps(invsqrta[inr+0]);
168 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
170 /* Reset potential sums */
171 velecsum = _mm256_setzero_ps();
172 vgbsum = _mm256_setzero_ps();
173 vvdwsum = _mm256_setzero_ps();
174 dvdasum = _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 /* Load parameters for j particles */
216 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
217 charge+jnrC+0,charge+jnrD+0,
218 charge+jnrE+0,charge+jnrF+0,
219 charge+jnrG+0,charge+jnrH+0);
220 isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
221 invsqrta+jnrC+0,invsqrta+jnrD+0,
222 invsqrta+jnrE+0,invsqrta+jnrF+0,
223 invsqrta+jnrG+0,invsqrta+jnrH+0);
224 vdwjidx0A = 2*vdwtype[jnrA+0];
225 vdwjidx0B = 2*vdwtype[jnrB+0];
226 vdwjidx0C = 2*vdwtype[jnrC+0];
227 vdwjidx0D = 2*vdwtype[jnrD+0];
228 vdwjidx0E = 2*vdwtype[jnrE+0];
229 vdwjidx0F = 2*vdwtype[jnrF+0];
230 vdwjidx0G = 2*vdwtype[jnrG+0];
231 vdwjidx0H = 2*vdwtype[jnrH+0];
233 /**************************
234 * CALCULATE INTERACTIONS *
235 **************************/
237 r00 = _mm256_mul_ps(rsq00,rinv00);
239 /* Compute parameters for interactions between i and j atoms */
240 qq00 = _mm256_mul_ps(iq0,jq0);
241 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
242 vdwioffsetptr0+vdwjidx0B,
243 vdwioffsetptr0+vdwjidx0C,
244 vdwioffsetptr0+vdwjidx0D,
245 vdwioffsetptr0+vdwjidx0E,
246 vdwioffsetptr0+vdwjidx0F,
247 vdwioffsetptr0+vdwjidx0G,
248 vdwioffsetptr0+vdwjidx0H,
251 /* Calculate table index by multiplying r with table scale and truncate to integer */
252 rt = _mm256_mul_ps(r00,vftabscale);
253 vfitab = _mm256_cvttps_epi32(rt);
254 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
255 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
256 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
257 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
258 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
259 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
261 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
262 isaprod = _mm256_mul_ps(isai0,isaj0);
263 gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
264 gbscale = _mm256_mul_ps(isaprod,gbtabscale);
266 /* Calculate generalized born table index - this is a separate table from the normal one,
267 * but we use the same procedure by multiplying r with scale and truncating to integer.
269 rt = _mm256_mul_ps(r00,gbscale);
270 gbitab = _mm256_cvttps_epi32(rt);
271 gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
272 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
273 gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
274 gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
275 gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
276 gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
277 Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
278 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
279 F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
280 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
281 G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
282 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
283 H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
284 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
285 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
286 Heps = _mm256_mul_ps(gbeps,H);
287 Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
288 VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
289 vgb = _mm256_mul_ps(gbqqfactor,VV);
291 FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
292 fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
293 dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
294 dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
303 gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
304 _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
305 velec = _mm256_mul_ps(qq00,rinv00);
306 felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
308 /* CUBIC SPLINE TABLE DISPERSION */
309 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
310 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
311 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
312 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
313 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
314 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
315 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
316 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
317 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
318 Heps = _mm256_mul_ps(vfeps,H);
319 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
320 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
321 vvdw6 = _mm256_mul_ps(c6_00,VV);
322 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
323 fvdw6 = _mm256_mul_ps(c6_00,FF);
325 /* CUBIC SPLINE TABLE REPULSION */
326 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
327 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
328 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
329 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
330 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
331 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
332 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
333 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
334 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
335 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
336 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
337 Heps = _mm256_mul_ps(vfeps,H);
338 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
339 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
340 vvdw12 = _mm256_mul_ps(c12_00,VV);
341 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
342 fvdw12 = _mm256_mul_ps(c12_00,FF);
343 vvdw = _mm256_add_ps(vvdw12,vvdw6);
344 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velecsum = _mm256_add_ps(velecsum,velec);
348 vgbsum = _mm256_add_ps(vgbsum,vgb);
349 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
351 fscal = _mm256_add_ps(felec,fvdw);
353 /* Calculate temporary vectorial force */
354 tx = _mm256_mul_ps(fscal,dx00);
355 ty = _mm256_mul_ps(fscal,dy00);
356 tz = _mm256_mul_ps(fscal,dz00);
358 /* Update vectorial force */
359 fix0 = _mm256_add_ps(fix0,tx);
360 fiy0 = _mm256_add_ps(fiy0,ty);
361 fiz0 = _mm256_add_ps(fiz0,tz);
363 fjptrA = f+j_coord_offsetA;
364 fjptrB = f+j_coord_offsetB;
365 fjptrC = f+j_coord_offsetC;
366 fjptrD = f+j_coord_offsetD;
367 fjptrE = f+j_coord_offsetE;
368 fjptrF = f+j_coord_offsetF;
369 fjptrG = f+j_coord_offsetG;
370 fjptrH = f+j_coord_offsetH;
371 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
373 /* Inner loop uses 91 flops */
379 /* Get j neighbor index, and coordinate index */
380 jnrlistA = jjnr[jidx];
381 jnrlistB = jjnr[jidx+1];
382 jnrlistC = jjnr[jidx+2];
383 jnrlistD = jjnr[jidx+3];
384 jnrlistE = jjnr[jidx+4];
385 jnrlistF = jjnr[jidx+5];
386 jnrlistG = jjnr[jidx+6];
387 jnrlistH = jjnr[jidx+7];
388 /* Sign of each element will be negative for non-real atoms.
389 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
390 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
392 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
393 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
395 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
396 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
397 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
398 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
399 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
400 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
401 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
402 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
403 j_coord_offsetA = DIM*jnrA;
404 j_coord_offsetB = DIM*jnrB;
405 j_coord_offsetC = DIM*jnrC;
406 j_coord_offsetD = DIM*jnrD;
407 j_coord_offsetE = DIM*jnrE;
408 j_coord_offsetF = DIM*jnrF;
409 j_coord_offsetG = DIM*jnrG;
410 j_coord_offsetH = DIM*jnrH;
412 /* load j atom coordinates */
413 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
414 x+j_coord_offsetC,x+j_coord_offsetD,
415 x+j_coord_offsetE,x+j_coord_offsetF,
416 x+j_coord_offsetG,x+j_coord_offsetH,
419 /* Calculate displacement vector */
420 dx00 = _mm256_sub_ps(ix0,jx0);
421 dy00 = _mm256_sub_ps(iy0,jy0);
422 dz00 = _mm256_sub_ps(iz0,jz0);
424 /* Calculate squared distance and things based on it */
425 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
427 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
429 /* Load parameters for j particles */
430 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
431 charge+jnrC+0,charge+jnrD+0,
432 charge+jnrE+0,charge+jnrF+0,
433 charge+jnrG+0,charge+jnrH+0);
434 isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
435 invsqrta+jnrC+0,invsqrta+jnrD+0,
436 invsqrta+jnrE+0,invsqrta+jnrF+0,
437 invsqrta+jnrG+0,invsqrta+jnrH+0);
438 vdwjidx0A = 2*vdwtype[jnrA+0];
439 vdwjidx0B = 2*vdwtype[jnrB+0];
440 vdwjidx0C = 2*vdwtype[jnrC+0];
441 vdwjidx0D = 2*vdwtype[jnrD+0];
442 vdwjidx0E = 2*vdwtype[jnrE+0];
443 vdwjidx0F = 2*vdwtype[jnrF+0];
444 vdwjidx0G = 2*vdwtype[jnrG+0];
445 vdwjidx0H = 2*vdwtype[jnrH+0];
447 /**************************
448 * CALCULATE INTERACTIONS *
449 **************************/
451 r00 = _mm256_mul_ps(rsq00,rinv00);
452 r00 = _mm256_andnot_ps(dummy_mask,r00);
454 /* Compute parameters for interactions between i and j atoms */
455 qq00 = _mm256_mul_ps(iq0,jq0);
456 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
457 vdwioffsetptr0+vdwjidx0B,
458 vdwioffsetptr0+vdwjidx0C,
459 vdwioffsetptr0+vdwjidx0D,
460 vdwioffsetptr0+vdwjidx0E,
461 vdwioffsetptr0+vdwjidx0F,
462 vdwioffsetptr0+vdwjidx0G,
463 vdwioffsetptr0+vdwjidx0H,
466 /* Calculate table index by multiplying r with table scale and truncate to integer */
467 rt = _mm256_mul_ps(r00,vftabscale);
468 vfitab = _mm256_cvttps_epi32(rt);
469 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
470 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
471 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
472 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
473 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
474 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
476 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
477 isaprod = _mm256_mul_ps(isai0,isaj0);
478 gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
479 gbscale = _mm256_mul_ps(isaprod,gbtabscale);
481 /* Calculate generalized born table index - this is a separate table from the normal one,
482 * but we use the same procedure by multiplying r with scale and truncating to integer.
484 rt = _mm256_mul_ps(r00,gbscale);
485 gbitab = _mm256_cvttps_epi32(rt);
486 gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
487 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
488 gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
489 gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
490 gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
491 gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
492 Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
493 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
494 F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
495 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
496 G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
497 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
498 H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
499 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
500 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
501 Heps = _mm256_mul_ps(gbeps,H);
502 Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
503 VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
504 vgb = _mm256_mul_ps(gbqqfactor,VV);
506 FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
507 fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
508 dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
509 dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
510 /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
511 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
512 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
513 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
514 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
515 fjptrE = (jnrlistE>=0) ? dvda+jnrE : scratch;
516 fjptrF = (jnrlistF>=0) ? dvda+jnrF : scratch;
517 fjptrG = (jnrlistG>=0) ? dvda+jnrG : scratch;
518 fjptrH = (jnrlistH>=0) ? dvda+jnrH : scratch;
519 gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
520 _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
521 velec = _mm256_mul_ps(qq00,rinv00);
522 felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
524 /* CUBIC SPLINE TABLE DISPERSION */
525 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
526 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
527 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
528 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
529 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
530 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
531 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
532 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
533 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
534 Heps = _mm256_mul_ps(vfeps,H);
535 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
536 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
537 vvdw6 = _mm256_mul_ps(c6_00,VV);
538 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
539 fvdw6 = _mm256_mul_ps(c6_00,FF);
541 /* CUBIC SPLINE TABLE REPULSION */
542 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
543 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
544 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
545 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
546 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
547 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
548 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
549 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
550 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
551 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
552 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
553 Heps = _mm256_mul_ps(vfeps,H);
554 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
555 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
556 vvdw12 = _mm256_mul_ps(c12_00,VV);
557 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
558 fvdw12 = _mm256_mul_ps(c12_00,FF);
559 vvdw = _mm256_add_ps(vvdw12,vvdw6);
560 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
562 /* Update potential sum for this i atom from the interaction with this j atom. */
563 velec = _mm256_andnot_ps(dummy_mask,velec);
564 velecsum = _mm256_add_ps(velecsum,velec);
565 vgb = _mm256_andnot_ps(dummy_mask,vgb);
566 vgbsum = _mm256_add_ps(vgbsum,vgb);
567 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
568 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
570 fscal = _mm256_add_ps(felec,fvdw);
572 fscal = _mm256_andnot_ps(dummy_mask,fscal);
574 /* Calculate temporary vectorial force */
575 tx = _mm256_mul_ps(fscal,dx00);
576 ty = _mm256_mul_ps(fscal,dy00);
577 tz = _mm256_mul_ps(fscal,dz00);
579 /* Update vectorial force */
580 fix0 = _mm256_add_ps(fix0,tx);
581 fiy0 = _mm256_add_ps(fiy0,ty);
582 fiz0 = _mm256_add_ps(fiz0,tz);
584 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
585 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
586 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
587 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
588 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
589 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
590 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
591 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
592 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
594 /* Inner loop uses 92 flops */
597 /* End of innermost loop */
599 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
600 f+i_coord_offset,fshift+i_shift_offset);
603 /* Update potential energies */
604 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
605 gmx_mm256_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
606 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
607 dvdasum = _mm256_mul_ps(dvdasum, _mm256_mul_ps(isai0,isai0));
608 gmx_mm256_update_1pot_ps(dvdasum,dvda+inr);
610 /* Increment number of inner iterations */
611 inneriter += j_index_end - j_index_start;
613 /* Outer loop uses 10 flops */
616 /* Increment number of outer iterations */
619 /* Update outer/inner flops */
621 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*92);
624 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_single
625 * Electrostatics interaction: GeneralizedBorn
626 * VdW interaction: CubicSplineTable
627 * Geometry: Particle-Particle
628 * Calculate force/pot: Force
631 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_single
632 (t_nblist * gmx_restrict nlist,
633 rvec * gmx_restrict xx,
634 rvec * gmx_restrict ff,
635 t_forcerec * gmx_restrict fr,
636 t_mdatoms * gmx_restrict mdatoms,
637 nb_kernel_data_t * gmx_restrict kernel_data,
638 t_nrnb * gmx_restrict nrnb)
640 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
641 * just 0 for non-waters.
642 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
643 * jnr indices corresponding to data put in the four positions in the SIMD register.
645 int i_shift_offset,i_coord_offset,outeriter,inneriter;
646 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
647 int jnrA,jnrB,jnrC,jnrD;
648 int jnrE,jnrF,jnrG,jnrH;
649 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
650 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
651 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
652 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
653 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
655 real *shiftvec,*fshift,*x,*f;
656 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
658 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
659 real * vdwioffsetptr0;
660 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
661 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
662 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
663 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
664 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
667 __m128i gbitab_lo,gbitab_hi;
668 __m256 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
669 __m256 minushalf = _mm256_set1_ps(-0.5);
670 real *invsqrta,*dvda,*gbtab;
672 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
675 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
676 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
678 __m128i vfitab_lo,vfitab_hi;
679 __m128i ifour = _mm_set1_epi32(4);
680 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
682 __m256 dummy_mask,cutoff_mask;
683 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
684 __m256 one = _mm256_set1_ps(1.0);
685 __m256 two = _mm256_set1_ps(2.0);
691 jindex = nlist->jindex;
693 shiftidx = nlist->shift;
695 shiftvec = fr->shift_vec[0];
696 fshift = fr->fshift[0];
697 facel = _mm256_set1_ps(fr->epsfac);
698 charge = mdatoms->chargeA;
699 nvdwtype = fr->ntype;
701 vdwtype = mdatoms->typeA;
703 vftab = kernel_data->table_vdw->data;
704 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
706 invsqrta = fr->invsqrta;
708 gbtabscale = _mm256_set1_ps(fr->gbtab.scale);
709 gbtab = fr->gbtab.data;
710 gbinvepsdiff = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
712 /* Avoid stupid compiler warnings */
713 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
726 for(iidx=0;iidx<4*DIM;iidx++)
731 /* Start outer loop over neighborlists */
732 for(iidx=0; iidx<nri; iidx++)
734 /* Load shift vector for this list */
735 i_shift_offset = DIM*shiftidx[iidx];
737 /* Load limits for loop over neighbors */
738 j_index_start = jindex[iidx];
739 j_index_end = jindex[iidx+1];
741 /* Get outer coordinate index */
743 i_coord_offset = DIM*inr;
745 /* Load i particle coords and add shift vector */
746 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
748 fix0 = _mm256_setzero_ps();
749 fiy0 = _mm256_setzero_ps();
750 fiz0 = _mm256_setzero_ps();
752 /* Load parameters for i particles */
753 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
754 isai0 = _mm256_set1_ps(invsqrta[inr+0]);
755 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
757 dvdasum = _mm256_setzero_ps();
759 /* Start inner kernel loop */
760 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
763 /* Get j neighbor index, and coordinate index */
772 j_coord_offsetA = DIM*jnrA;
773 j_coord_offsetB = DIM*jnrB;
774 j_coord_offsetC = DIM*jnrC;
775 j_coord_offsetD = DIM*jnrD;
776 j_coord_offsetE = DIM*jnrE;
777 j_coord_offsetF = DIM*jnrF;
778 j_coord_offsetG = DIM*jnrG;
779 j_coord_offsetH = DIM*jnrH;
781 /* load j atom coordinates */
782 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
783 x+j_coord_offsetC,x+j_coord_offsetD,
784 x+j_coord_offsetE,x+j_coord_offsetF,
785 x+j_coord_offsetG,x+j_coord_offsetH,
788 /* Calculate displacement vector */
789 dx00 = _mm256_sub_ps(ix0,jx0);
790 dy00 = _mm256_sub_ps(iy0,jy0);
791 dz00 = _mm256_sub_ps(iz0,jz0);
793 /* Calculate squared distance and things based on it */
794 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
796 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
798 /* Load parameters for j particles */
799 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
800 charge+jnrC+0,charge+jnrD+0,
801 charge+jnrE+0,charge+jnrF+0,
802 charge+jnrG+0,charge+jnrH+0);
803 isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
804 invsqrta+jnrC+0,invsqrta+jnrD+0,
805 invsqrta+jnrE+0,invsqrta+jnrF+0,
806 invsqrta+jnrG+0,invsqrta+jnrH+0);
807 vdwjidx0A = 2*vdwtype[jnrA+0];
808 vdwjidx0B = 2*vdwtype[jnrB+0];
809 vdwjidx0C = 2*vdwtype[jnrC+0];
810 vdwjidx0D = 2*vdwtype[jnrD+0];
811 vdwjidx0E = 2*vdwtype[jnrE+0];
812 vdwjidx0F = 2*vdwtype[jnrF+0];
813 vdwjidx0G = 2*vdwtype[jnrG+0];
814 vdwjidx0H = 2*vdwtype[jnrH+0];
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 r00 = _mm256_mul_ps(rsq00,rinv00);
822 /* Compute parameters for interactions between i and j atoms */
823 qq00 = _mm256_mul_ps(iq0,jq0);
824 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
825 vdwioffsetptr0+vdwjidx0B,
826 vdwioffsetptr0+vdwjidx0C,
827 vdwioffsetptr0+vdwjidx0D,
828 vdwioffsetptr0+vdwjidx0E,
829 vdwioffsetptr0+vdwjidx0F,
830 vdwioffsetptr0+vdwjidx0G,
831 vdwioffsetptr0+vdwjidx0H,
834 /* Calculate table index by multiplying r with table scale and truncate to integer */
835 rt = _mm256_mul_ps(r00,vftabscale);
836 vfitab = _mm256_cvttps_epi32(rt);
837 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
838 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
839 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
840 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
841 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
842 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
844 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
845 isaprod = _mm256_mul_ps(isai0,isaj0);
846 gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
847 gbscale = _mm256_mul_ps(isaprod,gbtabscale);
849 /* Calculate generalized born table index - this is a separate table from the normal one,
850 * but we use the same procedure by multiplying r with scale and truncating to integer.
852 rt = _mm256_mul_ps(r00,gbscale);
853 gbitab = _mm256_cvttps_epi32(rt);
854 gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
855 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
856 gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
857 gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
858 gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
859 gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
860 Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
861 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
862 F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
863 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
864 G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
865 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
866 H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
867 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
868 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
869 Heps = _mm256_mul_ps(gbeps,H);
870 Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
871 VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
872 vgb = _mm256_mul_ps(gbqqfactor,VV);
874 FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
875 fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
876 dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
877 dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
886 gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
887 _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
888 velec = _mm256_mul_ps(qq00,rinv00);
889 felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
891 /* CUBIC SPLINE TABLE DISPERSION */
892 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
893 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
894 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
895 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
896 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
897 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
898 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
899 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
900 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
901 Heps = _mm256_mul_ps(vfeps,H);
902 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
903 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
904 fvdw6 = _mm256_mul_ps(c6_00,FF);
906 /* CUBIC SPLINE TABLE REPULSION */
907 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
908 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
909 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
910 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
911 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
912 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
913 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
914 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
915 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
916 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
917 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
918 Heps = _mm256_mul_ps(vfeps,H);
919 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
920 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
921 fvdw12 = _mm256_mul_ps(c12_00,FF);
922 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
924 fscal = _mm256_add_ps(felec,fvdw);
926 /* Calculate temporary vectorial force */
927 tx = _mm256_mul_ps(fscal,dx00);
928 ty = _mm256_mul_ps(fscal,dy00);
929 tz = _mm256_mul_ps(fscal,dz00);
931 /* Update vectorial force */
932 fix0 = _mm256_add_ps(fix0,tx);
933 fiy0 = _mm256_add_ps(fiy0,ty);
934 fiz0 = _mm256_add_ps(fiz0,tz);
936 fjptrA = f+j_coord_offsetA;
937 fjptrB = f+j_coord_offsetB;
938 fjptrC = f+j_coord_offsetC;
939 fjptrD = f+j_coord_offsetD;
940 fjptrE = f+j_coord_offsetE;
941 fjptrF = f+j_coord_offsetF;
942 fjptrG = f+j_coord_offsetG;
943 fjptrH = f+j_coord_offsetH;
944 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
946 /* Inner loop uses 81 flops */
952 /* Get j neighbor index, and coordinate index */
953 jnrlistA = jjnr[jidx];
954 jnrlistB = jjnr[jidx+1];
955 jnrlistC = jjnr[jidx+2];
956 jnrlistD = jjnr[jidx+3];
957 jnrlistE = jjnr[jidx+4];
958 jnrlistF = jjnr[jidx+5];
959 jnrlistG = jjnr[jidx+6];
960 jnrlistH = jjnr[jidx+7];
961 /* Sign of each element will be negative for non-real atoms.
962 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
963 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
965 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
966 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
968 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
969 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
970 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
971 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
972 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
973 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
974 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
975 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
976 j_coord_offsetA = DIM*jnrA;
977 j_coord_offsetB = DIM*jnrB;
978 j_coord_offsetC = DIM*jnrC;
979 j_coord_offsetD = DIM*jnrD;
980 j_coord_offsetE = DIM*jnrE;
981 j_coord_offsetF = DIM*jnrF;
982 j_coord_offsetG = DIM*jnrG;
983 j_coord_offsetH = DIM*jnrH;
985 /* load j atom coordinates */
986 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
987 x+j_coord_offsetC,x+j_coord_offsetD,
988 x+j_coord_offsetE,x+j_coord_offsetF,
989 x+j_coord_offsetG,x+j_coord_offsetH,
992 /* Calculate displacement vector */
993 dx00 = _mm256_sub_ps(ix0,jx0);
994 dy00 = _mm256_sub_ps(iy0,jy0);
995 dz00 = _mm256_sub_ps(iz0,jz0);
997 /* Calculate squared distance and things based on it */
998 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1000 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1002 /* Load parameters for j particles */
1003 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1004 charge+jnrC+0,charge+jnrD+0,
1005 charge+jnrE+0,charge+jnrF+0,
1006 charge+jnrG+0,charge+jnrH+0);
1007 isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
1008 invsqrta+jnrC+0,invsqrta+jnrD+0,
1009 invsqrta+jnrE+0,invsqrta+jnrF+0,
1010 invsqrta+jnrG+0,invsqrta+jnrH+0);
1011 vdwjidx0A = 2*vdwtype[jnrA+0];
1012 vdwjidx0B = 2*vdwtype[jnrB+0];
1013 vdwjidx0C = 2*vdwtype[jnrC+0];
1014 vdwjidx0D = 2*vdwtype[jnrD+0];
1015 vdwjidx0E = 2*vdwtype[jnrE+0];
1016 vdwjidx0F = 2*vdwtype[jnrF+0];
1017 vdwjidx0G = 2*vdwtype[jnrG+0];
1018 vdwjidx0H = 2*vdwtype[jnrH+0];
1020 /**************************
1021 * CALCULATE INTERACTIONS *
1022 **************************/
1024 r00 = _mm256_mul_ps(rsq00,rinv00);
1025 r00 = _mm256_andnot_ps(dummy_mask,r00);
1027 /* Compute parameters for interactions between i and j atoms */
1028 qq00 = _mm256_mul_ps(iq0,jq0);
1029 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1030 vdwioffsetptr0+vdwjidx0B,
1031 vdwioffsetptr0+vdwjidx0C,
1032 vdwioffsetptr0+vdwjidx0D,
1033 vdwioffsetptr0+vdwjidx0E,
1034 vdwioffsetptr0+vdwjidx0F,
1035 vdwioffsetptr0+vdwjidx0G,
1036 vdwioffsetptr0+vdwjidx0H,
1039 /* Calculate table index by multiplying r with table scale and truncate to integer */
1040 rt = _mm256_mul_ps(r00,vftabscale);
1041 vfitab = _mm256_cvttps_epi32(rt);
1042 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1043 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1044 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1045 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1046 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1047 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1049 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
1050 isaprod = _mm256_mul_ps(isai0,isaj0);
1051 gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
1052 gbscale = _mm256_mul_ps(isaprod,gbtabscale);
1054 /* Calculate generalized born table index - this is a separate table from the normal one,
1055 * but we use the same procedure by multiplying r with scale and truncating to integer.
1057 rt = _mm256_mul_ps(r00,gbscale);
1058 gbitab = _mm256_cvttps_epi32(rt);
1059 gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1060 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1061 gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
1062 gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
1063 gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
1064 gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
1065 Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
1066 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
1067 F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
1068 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
1069 G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
1070 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
1071 H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
1072 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
1073 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1074 Heps = _mm256_mul_ps(gbeps,H);
1075 Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
1076 VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
1077 vgb = _mm256_mul_ps(gbqqfactor,VV);
1079 FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1080 fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
1081 dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
1082 dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
1083 /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
1084 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
1085 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
1086 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
1087 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
1088 fjptrE = (jnrlistE>=0) ? dvda+jnrE : scratch;
1089 fjptrF = (jnrlistF>=0) ? dvda+jnrF : scratch;
1090 fjptrG = (jnrlistG>=0) ? dvda+jnrG : scratch;
1091 fjptrH = (jnrlistH>=0) ? dvda+jnrH : scratch;
1092 gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1093 _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
1094 velec = _mm256_mul_ps(qq00,rinv00);
1095 felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
1097 /* CUBIC SPLINE TABLE DISPERSION */
1098 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1099 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1100 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1101 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1102 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1103 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1104 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1105 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1106 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1107 Heps = _mm256_mul_ps(vfeps,H);
1108 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1109 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1110 fvdw6 = _mm256_mul_ps(c6_00,FF);
1112 /* CUBIC SPLINE TABLE REPULSION */
1113 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1114 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1115 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1116 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1117 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1118 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1119 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1120 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1121 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1122 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1123 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1124 Heps = _mm256_mul_ps(vfeps,H);
1125 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1126 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1127 fvdw12 = _mm256_mul_ps(c12_00,FF);
1128 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1130 fscal = _mm256_add_ps(felec,fvdw);
1132 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1134 /* Calculate temporary vectorial force */
1135 tx = _mm256_mul_ps(fscal,dx00);
1136 ty = _mm256_mul_ps(fscal,dy00);
1137 tz = _mm256_mul_ps(fscal,dz00);
1139 /* Update vectorial force */
1140 fix0 = _mm256_add_ps(fix0,tx);
1141 fiy0 = _mm256_add_ps(fiy0,ty);
1142 fiz0 = _mm256_add_ps(fiz0,tz);
1144 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1145 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1146 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1147 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1148 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1149 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1150 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1151 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1152 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
1154 /* Inner loop uses 82 flops */
1157 /* End of innermost loop */
1159 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
1160 f+i_coord_offset,fshift+i_shift_offset);
1162 dvdasum = _mm256_mul_ps(dvdasum, _mm256_mul_ps(isai0,isai0));
1163 gmx_mm256_update_1pot_ps(dvdasum,dvda+inr);
1165 /* Increment number of inner iterations */
1166 inneriter += j_index_end - j_index_start;
1168 /* Outer loop uses 7 flops */
1171 /* Increment number of outer iterations */
1174 /* Update outer/inner flops */
1176 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*82);