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_VdwNone_GeomP1P1_VF_avx_256_single
38 * Electrostatics interaction: GeneralizedBorn
39 * VdW interaction: None
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecGB_VdwNone_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 __m128i vfitab_lo,vfitab_hi;
86 __m128i ifour = _mm_set1_epi32(4);
87 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
89 __m256 dummy_mask,cutoff_mask;
90 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
91 __m256 one = _mm256_set1_ps(1.0);
92 __m256 two = _mm256_set1_ps(2.0);
98 jindex = nlist->jindex;
100 shiftidx = nlist->shift;
102 shiftvec = fr->shift_vec[0];
103 fshift = fr->fshift[0];
104 facel = _mm256_set1_ps(fr->epsfac);
105 charge = mdatoms->chargeA;
107 invsqrta = fr->invsqrta;
109 gbtabscale = _mm256_set1_ps(fr->gbtab.scale);
110 gbtab = fr->gbtab.data;
111 gbinvepsdiff = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
113 /* Avoid stupid compiler warnings */
114 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
127 for(iidx=0;iidx<4*DIM;iidx++)
132 /* Start outer loop over neighborlists */
133 for(iidx=0; iidx<nri; iidx++)
135 /* Load shift vector for this list */
136 i_shift_offset = DIM*shiftidx[iidx];
138 /* Load limits for loop over neighbors */
139 j_index_start = jindex[iidx];
140 j_index_end = jindex[iidx+1];
142 /* Get outer coordinate index */
144 i_coord_offset = DIM*inr;
146 /* Load i particle coords and add shift vector */
147 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
149 fix0 = _mm256_setzero_ps();
150 fiy0 = _mm256_setzero_ps();
151 fiz0 = _mm256_setzero_ps();
153 /* Load parameters for i particles */
154 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
155 isai0 = _mm256_set1_ps(invsqrta[inr+0]);
157 /* Reset potential sums */
158 velecsum = _mm256_setzero_ps();
159 vgbsum = _mm256_setzero_ps();
160 dvdasum = _mm256_setzero_ps();
162 /* Start inner kernel loop */
163 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
166 /* Get j neighbor index, and coordinate index */
175 j_coord_offsetA = DIM*jnrA;
176 j_coord_offsetB = DIM*jnrB;
177 j_coord_offsetC = DIM*jnrC;
178 j_coord_offsetD = DIM*jnrD;
179 j_coord_offsetE = DIM*jnrE;
180 j_coord_offsetF = DIM*jnrF;
181 j_coord_offsetG = DIM*jnrG;
182 j_coord_offsetH = DIM*jnrH;
184 /* load j atom coordinates */
185 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
186 x+j_coord_offsetC,x+j_coord_offsetD,
187 x+j_coord_offsetE,x+j_coord_offsetF,
188 x+j_coord_offsetG,x+j_coord_offsetH,
191 /* Calculate displacement vector */
192 dx00 = _mm256_sub_ps(ix0,jx0);
193 dy00 = _mm256_sub_ps(iy0,jy0);
194 dz00 = _mm256_sub_ps(iz0,jz0);
196 /* Calculate squared distance and things based on it */
197 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
199 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
201 /* Load parameters for j particles */
202 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
203 charge+jnrC+0,charge+jnrD+0,
204 charge+jnrE+0,charge+jnrF+0,
205 charge+jnrG+0,charge+jnrH+0);
206 isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
207 invsqrta+jnrC+0,invsqrta+jnrD+0,
208 invsqrta+jnrE+0,invsqrta+jnrF+0,
209 invsqrta+jnrG+0,invsqrta+jnrH+0);
211 /**************************
212 * CALCULATE INTERACTIONS *
213 **************************/
215 r00 = _mm256_mul_ps(rsq00,rinv00);
217 /* Compute parameters for interactions between i and j atoms */
218 qq00 = _mm256_mul_ps(iq0,jq0);
220 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
221 isaprod = _mm256_mul_ps(isai0,isaj0);
222 gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
223 gbscale = _mm256_mul_ps(isaprod,gbtabscale);
225 /* Calculate generalized born table index - this is a separate table from the normal one,
226 * but we use the same procedure by multiplying r with scale and truncating to integer.
228 rt = _mm256_mul_ps(r00,gbscale);
229 gbitab = _mm256_cvttps_epi32(rt);
230 gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
231 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
232 gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
233 gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
234 gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
235 gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
236 Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
237 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
238 F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
239 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
240 G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
241 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
242 H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
243 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
244 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
245 Heps = _mm256_mul_ps(gbeps,H);
246 Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
247 VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
248 vgb = _mm256_mul_ps(gbqqfactor,VV);
250 FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
251 fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
252 dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
253 dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
262 gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
263 _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
264 velec = _mm256_mul_ps(qq00,rinv00);
265 felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
267 /* Update potential sum for this i atom from the interaction with this j atom. */
268 velecsum = _mm256_add_ps(velecsum,velec);
269 vgbsum = _mm256_add_ps(vgbsum,vgb);
273 /* Calculate temporary vectorial force */
274 tx = _mm256_mul_ps(fscal,dx00);
275 ty = _mm256_mul_ps(fscal,dy00);
276 tz = _mm256_mul_ps(fscal,dz00);
278 /* Update vectorial force */
279 fix0 = _mm256_add_ps(fix0,tx);
280 fiy0 = _mm256_add_ps(fiy0,ty);
281 fiz0 = _mm256_add_ps(fiz0,tz);
283 fjptrA = f+j_coord_offsetA;
284 fjptrB = f+j_coord_offsetB;
285 fjptrC = f+j_coord_offsetC;
286 fjptrD = f+j_coord_offsetD;
287 fjptrE = f+j_coord_offsetE;
288 fjptrF = f+j_coord_offsetF;
289 fjptrG = f+j_coord_offsetG;
290 fjptrH = f+j_coord_offsetH;
291 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
293 /* Inner loop uses 57 flops */
299 /* Get j neighbor index, and coordinate index */
300 jnrlistA = jjnr[jidx];
301 jnrlistB = jjnr[jidx+1];
302 jnrlistC = jjnr[jidx+2];
303 jnrlistD = jjnr[jidx+3];
304 jnrlistE = jjnr[jidx+4];
305 jnrlistF = jjnr[jidx+5];
306 jnrlistG = jjnr[jidx+6];
307 jnrlistH = jjnr[jidx+7];
308 /* Sign of each element will be negative for non-real atoms.
309 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
310 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
312 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
313 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
315 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
316 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
317 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
318 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
319 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
320 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
321 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
322 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
323 j_coord_offsetA = DIM*jnrA;
324 j_coord_offsetB = DIM*jnrB;
325 j_coord_offsetC = DIM*jnrC;
326 j_coord_offsetD = DIM*jnrD;
327 j_coord_offsetE = DIM*jnrE;
328 j_coord_offsetF = DIM*jnrF;
329 j_coord_offsetG = DIM*jnrG;
330 j_coord_offsetH = DIM*jnrH;
332 /* load j atom coordinates */
333 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
334 x+j_coord_offsetC,x+j_coord_offsetD,
335 x+j_coord_offsetE,x+j_coord_offsetF,
336 x+j_coord_offsetG,x+j_coord_offsetH,
339 /* Calculate displacement vector */
340 dx00 = _mm256_sub_ps(ix0,jx0);
341 dy00 = _mm256_sub_ps(iy0,jy0);
342 dz00 = _mm256_sub_ps(iz0,jz0);
344 /* Calculate squared distance and things based on it */
345 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
347 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
349 /* Load parameters for j particles */
350 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
351 charge+jnrC+0,charge+jnrD+0,
352 charge+jnrE+0,charge+jnrF+0,
353 charge+jnrG+0,charge+jnrH+0);
354 isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
355 invsqrta+jnrC+0,invsqrta+jnrD+0,
356 invsqrta+jnrE+0,invsqrta+jnrF+0,
357 invsqrta+jnrG+0,invsqrta+jnrH+0);
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
363 r00 = _mm256_mul_ps(rsq00,rinv00);
364 r00 = _mm256_andnot_ps(dummy_mask,r00);
366 /* Compute parameters for interactions between i and j atoms */
367 qq00 = _mm256_mul_ps(iq0,jq0);
369 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
370 isaprod = _mm256_mul_ps(isai0,isaj0);
371 gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
372 gbscale = _mm256_mul_ps(isaprod,gbtabscale);
374 /* Calculate generalized born table index - this is a separate table from the normal one,
375 * but we use the same procedure by multiplying r with scale and truncating to integer.
377 rt = _mm256_mul_ps(r00,gbscale);
378 gbitab = _mm256_cvttps_epi32(rt);
379 gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
380 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
381 gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
382 gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
383 gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
384 gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
385 Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
386 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
387 F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
388 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
389 G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
390 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
391 H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
392 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
393 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
394 Heps = _mm256_mul_ps(gbeps,H);
395 Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
396 VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
397 vgb = _mm256_mul_ps(gbqqfactor,VV);
399 FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
400 fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
401 dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
402 dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
403 /* 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. */
404 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
405 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
406 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
407 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
408 fjptrE = (jnrlistE>=0) ? dvda+jnrE : scratch;
409 fjptrF = (jnrlistF>=0) ? dvda+jnrF : scratch;
410 fjptrG = (jnrlistG>=0) ? dvda+jnrG : scratch;
411 fjptrH = (jnrlistH>=0) ? dvda+jnrH : scratch;
412 gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
413 _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
414 velec = _mm256_mul_ps(qq00,rinv00);
415 felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
417 /* Update potential sum for this i atom from the interaction with this j atom. */
418 velec = _mm256_andnot_ps(dummy_mask,velec);
419 velecsum = _mm256_add_ps(velecsum,velec);
420 vgb = _mm256_andnot_ps(dummy_mask,vgb);
421 vgbsum = _mm256_add_ps(vgbsum,vgb);
425 fscal = _mm256_andnot_ps(dummy_mask,fscal);
427 /* Calculate temporary vectorial force */
428 tx = _mm256_mul_ps(fscal,dx00);
429 ty = _mm256_mul_ps(fscal,dy00);
430 tz = _mm256_mul_ps(fscal,dz00);
432 /* Update vectorial force */
433 fix0 = _mm256_add_ps(fix0,tx);
434 fiy0 = _mm256_add_ps(fiy0,ty);
435 fiz0 = _mm256_add_ps(fiz0,tz);
437 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
438 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
439 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
440 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
441 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
442 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
443 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
444 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
445 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
447 /* Inner loop uses 58 flops */
450 /* End of innermost loop */
452 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
453 f+i_coord_offset,fshift+i_shift_offset);
456 /* Update potential energies */
457 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
458 gmx_mm256_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
459 dvdasum = _mm256_mul_ps(dvdasum, _mm256_mul_ps(isai0,isai0));
460 gmx_mm256_update_1pot_ps(dvdasum,dvda+inr);
462 /* Increment number of inner iterations */
463 inneriter += j_index_end - j_index_start;
465 /* Outer loop uses 9 flops */
468 /* Increment number of outer iterations */
471 /* Update outer/inner flops */
473 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*9 + inneriter*58);
476 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_F_avx_256_single
477 * Electrostatics interaction: GeneralizedBorn
478 * VdW interaction: None
479 * Geometry: Particle-Particle
480 * Calculate force/pot: Force
483 nb_kernel_ElecGB_VdwNone_GeomP1P1_F_avx_256_single
484 (t_nblist * gmx_restrict nlist,
485 rvec * gmx_restrict xx,
486 rvec * gmx_restrict ff,
487 t_forcerec * gmx_restrict fr,
488 t_mdatoms * gmx_restrict mdatoms,
489 nb_kernel_data_t * gmx_restrict kernel_data,
490 t_nrnb * gmx_restrict nrnb)
492 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
493 * just 0 for non-waters.
494 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
495 * jnr indices corresponding to data put in the four positions in the SIMD register.
497 int i_shift_offset,i_coord_offset,outeriter,inneriter;
498 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
499 int jnrA,jnrB,jnrC,jnrD;
500 int jnrE,jnrF,jnrG,jnrH;
501 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
502 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
503 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
504 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
505 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
507 real *shiftvec,*fshift,*x,*f;
508 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
510 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
511 real * vdwioffsetptr0;
512 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
513 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
514 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
515 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
516 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
519 __m128i gbitab_lo,gbitab_hi;
520 __m256 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
521 __m256 minushalf = _mm256_set1_ps(-0.5);
522 real *invsqrta,*dvda,*gbtab;
524 __m128i vfitab_lo,vfitab_hi;
525 __m128i ifour = _mm_set1_epi32(4);
526 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
528 __m256 dummy_mask,cutoff_mask;
529 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
530 __m256 one = _mm256_set1_ps(1.0);
531 __m256 two = _mm256_set1_ps(2.0);
537 jindex = nlist->jindex;
539 shiftidx = nlist->shift;
541 shiftvec = fr->shift_vec[0];
542 fshift = fr->fshift[0];
543 facel = _mm256_set1_ps(fr->epsfac);
544 charge = mdatoms->chargeA;
546 invsqrta = fr->invsqrta;
548 gbtabscale = _mm256_set1_ps(fr->gbtab.scale);
549 gbtab = fr->gbtab.data;
550 gbinvepsdiff = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
552 /* Avoid stupid compiler warnings */
553 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
566 for(iidx=0;iidx<4*DIM;iidx++)
571 /* Start outer loop over neighborlists */
572 for(iidx=0; iidx<nri; iidx++)
574 /* Load shift vector for this list */
575 i_shift_offset = DIM*shiftidx[iidx];
577 /* Load limits for loop over neighbors */
578 j_index_start = jindex[iidx];
579 j_index_end = jindex[iidx+1];
581 /* Get outer coordinate index */
583 i_coord_offset = DIM*inr;
585 /* Load i particle coords and add shift vector */
586 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
588 fix0 = _mm256_setzero_ps();
589 fiy0 = _mm256_setzero_ps();
590 fiz0 = _mm256_setzero_ps();
592 /* Load parameters for i particles */
593 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
594 isai0 = _mm256_set1_ps(invsqrta[inr+0]);
596 dvdasum = _mm256_setzero_ps();
598 /* Start inner kernel loop */
599 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
602 /* Get j neighbor index, and coordinate index */
611 j_coord_offsetA = DIM*jnrA;
612 j_coord_offsetB = DIM*jnrB;
613 j_coord_offsetC = DIM*jnrC;
614 j_coord_offsetD = DIM*jnrD;
615 j_coord_offsetE = DIM*jnrE;
616 j_coord_offsetF = DIM*jnrF;
617 j_coord_offsetG = DIM*jnrG;
618 j_coord_offsetH = DIM*jnrH;
620 /* load j atom coordinates */
621 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
622 x+j_coord_offsetC,x+j_coord_offsetD,
623 x+j_coord_offsetE,x+j_coord_offsetF,
624 x+j_coord_offsetG,x+j_coord_offsetH,
627 /* Calculate displacement vector */
628 dx00 = _mm256_sub_ps(ix0,jx0);
629 dy00 = _mm256_sub_ps(iy0,jy0);
630 dz00 = _mm256_sub_ps(iz0,jz0);
632 /* Calculate squared distance and things based on it */
633 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
635 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
637 /* Load parameters for j particles */
638 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
639 charge+jnrC+0,charge+jnrD+0,
640 charge+jnrE+0,charge+jnrF+0,
641 charge+jnrG+0,charge+jnrH+0);
642 isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
643 invsqrta+jnrC+0,invsqrta+jnrD+0,
644 invsqrta+jnrE+0,invsqrta+jnrF+0,
645 invsqrta+jnrG+0,invsqrta+jnrH+0);
647 /**************************
648 * CALCULATE INTERACTIONS *
649 **************************/
651 r00 = _mm256_mul_ps(rsq00,rinv00);
653 /* Compute parameters for interactions between i and j atoms */
654 qq00 = _mm256_mul_ps(iq0,jq0);
656 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
657 isaprod = _mm256_mul_ps(isai0,isaj0);
658 gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
659 gbscale = _mm256_mul_ps(isaprod,gbtabscale);
661 /* Calculate generalized born table index - this is a separate table from the normal one,
662 * but we use the same procedure by multiplying r with scale and truncating to integer.
664 rt = _mm256_mul_ps(r00,gbscale);
665 gbitab = _mm256_cvttps_epi32(rt);
666 gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
667 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
668 gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
669 gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
670 gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
671 gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
672 Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
673 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
674 F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
675 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
676 G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
677 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
678 H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
679 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
680 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
681 Heps = _mm256_mul_ps(gbeps,H);
682 Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
683 VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
684 vgb = _mm256_mul_ps(gbqqfactor,VV);
686 FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
687 fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
688 dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
689 dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
698 gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
699 _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
700 velec = _mm256_mul_ps(qq00,rinv00);
701 felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
705 /* Calculate temporary vectorial force */
706 tx = _mm256_mul_ps(fscal,dx00);
707 ty = _mm256_mul_ps(fscal,dy00);
708 tz = _mm256_mul_ps(fscal,dz00);
710 /* Update vectorial force */
711 fix0 = _mm256_add_ps(fix0,tx);
712 fiy0 = _mm256_add_ps(fiy0,ty);
713 fiz0 = _mm256_add_ps(fiz0,tz);
715 fjptrA = f+j_coord_offsetA;
716 fjptrB = f+j_coord_offsetB;
717 fjptrC = f+j_coord_offsetC;
718 fjptrD = f+j_coord_offsetD;
719 fjptrE = f+j_coord_offsetE;
720 fjptrF = f+j_coord_offsetF;
721 fjptrG = f+j_coord_offsetG;
722 fjptrH = f+j_coord_offsetH;
723 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
725 /* Inner loop uses 55 flops */
731 /* Get j neighbor index, and coordinate index */
732 jnrlistA = jjnr[jidx];
733 jnrlistB = jjnr[jidx+1];
734 jnrlistC = jjnr[jidx+2];
735 jnrlistD = jjnr[jidx+3];
736 jnrlistE = jjnr[jidx+4];
737 jnrlistF = jjnr[jidx+5];
738 jnrlistG = jjnr[jidx+6];
739 jnrlistH = jjnr[jidx+7];
740 /* Sign of each element will be negative for non-real atoms.
741 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
742 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
744 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
745 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
747 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
748 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
749 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
750 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
751 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
752 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
753 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
754 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
755 j_coord_offsetA = DIM*jnrA;
756 j_coord_offsetB = DIM*jnrB;
757 j_coord_offsetC = DIM*jnrC;
758 j_coord_offsetD = DIM*jnrD;
759 j_coord_offsetE = DIM*jnrE;
760 j_coord_offsetF = DIM*jnrF;
761 j_coord_offsetG = DIM*jnrG;
762 j_coord_offsetH = DIM*jnrH;
764 /* load j atom coordinates */
765 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
766 x+j_coord_offsetC,x+j_coord_offsetD,
767 x+j_coord_offsetE,x+j_coord_offsetF,
768 x+j_coord_offsetG,x+j_coord_offsetH,
771 /* Calculate displacement vector */
772 dx00 = _mm256_sub_ps(ix0,jx0);
773 dy00 = _mm256_sub_ps(iy0,jy0);
774 dz00 = _mm256_sub_ps(iz0,jz0);
776 /* Calculate squared distance and things based on it */
777 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
779 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
781 /* Load parameters for j particles */
782 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
783 charge+jnrC+0,charge+jnrD+0,
784 charge+jnrE+0,charge+jnrF+0,
785 charge+jnrG+0,charge+jnrH+0);
786 isaj0 = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
787 invsqrta+jnrC+0,invsqrta+jnrD+0,
788 invsqrta+jnrE+0,invsqrta+jnrF+0,
789 invsqrta+jnrG+0,invsqrta+jnrH+0);
791 /**************************
792 * CALCULATE INTERACTIONS *
793 **************************/
795 r00 = _mm256_mul_ps(rsq00,rinv00);
796 r00 = _mm256_andnot_ps(dummy_mask,r00);
798 /* Compute parameters for interactions between i and j atoms */
799 qq00 = _mm256_mul_ps(iq0,jq0);
801 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
802 isaprod = _mm256_mul_ps(isai0,isaj0);
803 gbqqfactor = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
804 gbscale = _mm256_mul_ps(isaprod,gbtabscale);
806 /* Calculate generalized born table index - this is a separate table from the normal one,
807 * but we use the same procedure by multiplying r with scale and truncating to integer.
809 rt = _mm256_mul_ps(r00,gbscale);
810 gbitab = _mm256_cvttps_epi32(rt);
811 gbeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
812 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
813 gbitab_lo = _mm256_extractf128_si256(gbitab,0x0);
814 gbitab_hi = _mm256_extractf128_si256(gbitab,0x1);
815 gbitab_lo = _mm_slli_epi32(gbitab_lo,2);
816 gbitab_hi = _mm_slli_epi32(gbitab_hi,2);
817 Y = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
818 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
819 F = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
820 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
821 G = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
822 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
823 H = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
824 _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
825 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
826 Heps = _mm256_mul_ps(gbeps,H);
827 Fp = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
828 VV = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
829 vgb = _mm256_mul_ps(gbqqfactor,VV);
831 FF = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
832 fgb = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
833 dvdatmp = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
834 dvdasum = _mm256_add_ps(dvdasum,dvdatmp);
835 /* 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. */
836 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
837 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
838 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
839 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
840 fjptrE = (jnrlistE>=0) ? dvda+jnrE : scratch;
841 fjptrF = (jnrlistF>=0) ? dvda+jnrF : scratch;
842 fjptrG = (jnrlistG>=0) ? dvda+jnrG : scratch;
843 fjptrH = (jnrlistH>=0) ? dvda+jnrH : scratch;
844 gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
845 _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
846 velec = _mm256_mul_ps(qq00,rinv00);
847 felec = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
851 fscal = _mm256_andnot_ps(dummy_mask,fscal);
853 /* Calculate temporary vectorial force */
854 tx = _mm256_mul_ps(fscal,dx00);
855 ty = _mm256_mul_ps(fscal,dy00);
856 tz = _mm256_mul_ps(fscal,dz00);
858 /* Update vectorial force */
859 fix0 = _mm256_add_ps(fix0,tx);
860 fiy0 = _mm256_add_ps(fiy0,ty);
861 fiz0 = _mm256_add_ps(fiz0,tz);
863 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
864 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
865 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
866 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
867 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
868 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
869 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
870 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
871 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
873 /* Inner loop uses 56 flops */
876 /* End of innermost loop */
878 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
879 f+i_coord_offset,fshift+i_shift_offset);
881 dvdasum = _mm256_mul_ps(dvdasum, _mm256_mul_ps(isai0,isai0));
882 gmx_mm256_update_1pot_ps(dvdasum,dvda+inr);
884 /* Increment number of inner iterations */
885 inneriter += j_index_end - j_index_start;
887 /* Outer loop uses 7 flops */
890 /* Increment number of outer iterations */
893 /* Update outer/inner flops */
895 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*56);