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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gmx_math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_avx_256_double
54 * Electrostatics interaction: GeneralizedBorn
55 * VdW interaction: None
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m256d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
95 __m256d minushalf = _mm256_set1_pd(-0.5);
96 real *invsqrta,*dvda,*gbtab;
98 __m128i ifour = _mm_set1_epi32(4);
99 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
101 __m256d dummy_mask,cutoff_mask;
102 __m128 tmpmask0,tmpmask1;
103 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
104 __m256d one = _mm256_set1_pd(1.0);
105 __m256d two = _mm256_set1_pd(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm256_set1_pd(fr->epsfac);
118 charge = mdatoms->chargeA;
120 invsqrta = fr->invsqrta;
122 gbtabscale = _mm256_set1_pd(fr->gbtab.scale);
123 gbtab = fr->gbtab.data;
124 gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
126 /* Avoid stupid compiler warnings */
127 jnrA = jnrB = jnrC = jnrD = 0;
136 for(iidx=0;iidx<4*DIM;iidx++)
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
158 fix0 = _mm256_setzero_pd();
159 fiy0 = _mm256_setzero_pd();
160 fiz0 = _mm256_setzero_pd();
162 /* Load parameters for i particles */
163 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
164 isai0 = _mm256_set1_pd(invsqrta[inr+0]);
166 /* Reset potential sums */
167 velecsum = _mm256_setzero_pd();
168 vgbsum = _mm256_setzero_pd();
169 dvdasum = _mm256_setzero_pd();
171 /* Start inner kernel loop */
172 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
175 /* Get j neighbor index, and coordinate index */
180 j_coord_offsetA = DIM*jnrA;
181 j_coord_offsetB = DIM*jnrB;
182 j_coord_offsetC = DIM*jnrC;
183 j_coord_offsetD = DIM*jnrD;
185 /* load j atom coordinates */
186 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
187 x+j_coord_offsetC,x+j_coord_offsetD,
190 /* Calculate displacement vector */
191 dx00 = _mm256_sub_pd(ix0,jx0);
192 dy00 = _mm256_sub_pd(iy0,jy0);
193 dz00 = _mm256_sub_pd(iz0,jz0);
195 /* Calculate squared distance and things based on it */
196 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
198 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
200 /* Load parameters for j particles */
201 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
202 charge+jnrC+0,charge+jnrD+0);
203 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
204 invsqrta+jnrC+0,invsqrta+jnrD+0);
206 /**************************
207 * CALCULATE INTERACTIONS *
208 **************************/
210 r00 = _mm256_mul_pd(rsq00,rinv00);
212 /* Compute parameters for interactions between i and j atoms */
213 qq00 = _mm256_mul_pd(iq0,jq0);
215 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
216 isaprod = _mm256_mul_pd(isai0,isaj0);
217 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
218 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
220 /* Calculate generalized born table index - this is a separate table from the normal one,
221 * but we use the same procedure by multiplying r with scale and truncating to integer.
223 rt = _mm256_mul_pd(r00,gbscale);
224 gbitab = _mm256_cvttpd_epi32(rt);
225 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
226 gbitab = _mm_slli_epi32(gbitab,2);
227 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
228 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
229 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
230 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
231 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
232 Heps = _mm256_mul_pd(gbeps,H);
233 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
234 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
235 vgb = _mm256_mul_pd(gbqqfactor,VV);
237 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
238 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
239 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
240 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
245 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
246 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
247 velec = _mm256_mul_pd(qq00,rinv00);
248 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
250 /* Update potential sum for this i atom from the interaction with this j atom. */
251 velecsum = _mm256_add_pd(velecsum,velec);
252 vgbsum = _mm256_add_pd(vgbsum,vgb);
256 /* Calculate temporary vectorial force */
257 tx = _mm256_mul_pd(fscal,dx00);
258 ty = _mm256_mul_pd(fscal,dy00);
259 tz = _mm256_mul_pd(fscal,dz00);
261 /* Update vectorial force */
262 fix0 = _mm256_add_pd(fix0,tx);
263 fiy0 = _mm256_add_pd(fiy0,ty);
264 fiz0 = _mm256_add_pd(fiz0,tz);
266 fjptrA = f+j_coord_offsetA;
267 fjptrB = f+j_coord_offsetB;
268 fjptrC = f+j_coord_offsetC;
269 fjptrD = f+j_coord_offsetD;
270 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
272 /* Inner loop uses 57 flops */
278 /* Get j neighbor index, and coordinate index */
279 jnrlistA = jjnr[jidx];
280 jnrlistB = jjnr[jidx+1];
281 jnrlistC = jjnr[jidx+2];
282 jnrlistD = jjnr[jidx+3];
283 /* Sign of each element will be negative for non-real atoms.
284 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
285 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
287 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
289 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
290 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
291 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
293 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
294 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
295 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
296 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
297 j_coord_offsetA = DIM*jnrA;
298 j_coord_offsetB = DIM*jnrB;
299 j_coord_offsetC = DIM*jnrC;
300 j_coord_offsetD = DIM*jnrD;
302 /* load j atom coordinates */
303 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
304 x+j_coord_offsetC,x+j_coord_offsetD,
307 /* Calculate displacement vector */
308 dx00 = _mm256_sub_pd(ix0,jx0);
309 dy00 = _mm256_sub_pd(iy0,jy0);
310 dz00 = _mm256_sub_pd(iz0,jz0);
312 /* Calculate squared distance and things based on it */
313 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
315 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
317 /* Load parameters for j particles */
318 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
319 charge+jnrC+0,charge+jnrD+0);
320 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
321 invsqrta+jnrC+0,invsqrta+jnrD+0);
323 /**************************
324 * CALCULATE INTERACTIONS *
325 **************************/
327 r00 = _mm256_mul_pd(rsq00,rinv00);
328 r00 = _mm256_andnot_pd(dummy_mask,r00);
330 /* Compute parameters for interactions between i and j atoms */
331 qq00 = _mm256_mul_pd(iq0,jq0);
333 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
334 isaprod = _mm256_mul_pd(isai0,isaj0);
335 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
336 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
338 /* Calculate generalized born table index - this is a separate table from the normal one,
339 * but we use the same procedure by multiplying r with scale and truncating to integer.
341 rt = _mm256_mul_pd(r00,gbscale);
342 gbitab = _mm256_cvttpd_epi32(rt);
343 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
344 gbitab = _mm_slli_epi32(gbitab,2);
345 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
346 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
347 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
348 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
349 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
350 Heps = _mm256_mul_pd(gbeps,H);
351 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
352 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
353 vgb = _mm256_mul_pd(gbqqfactor,VV);
355 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
356 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
357 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
358 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
359 /* 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. */
360 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
361 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
362 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
363 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
364 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
365 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
366 velec = _mm256_mul_pd(qq00,rinv00);
367 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velec = _mm256_andnot_pd(dummy_mask,velec);
371 velecsum = _mm256_add_pd(velecsum,velec);
372 vgb = _mm256_andnot_pd(dummy_mask,vgb);
373 vgbsum = _mm256_add_pd(vgbsum,vgb);
377 fscal = _mm256_andnot_pd(dummy_mask,fscal);
379 /* Calculate temporary vectorial force */
380 tx = _mm256_mul_pd(fscal,dx00);
381 ty = _mm256_mul_pd(fscal,dy00);
382 tz = _mm256_mul_pd(fscal,dz00);
384 /* Update vectorial force */
385 fix0 = _mm256_add_pd(fix0,tx);
386 fiy0 = _mm256_add_pd(fiy0,ty);
387 fiz0 = _mm256_add_pd(fiz0,tz);
389 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
390 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
391 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
392 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
393 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
395 /* Inner loop uses 58 flops */
398 /* End of innermost loop */
400 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
401 f+i_coord_offset,fshift+i_shift_offset);
404 /* Update potential energies */
405 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
406 gmx_mm256_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
407 dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
408 gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
410 /* Increment number of inner iterations */
411 inneriter += j_index_end - j_index_start;
413 /* Outer loop uses 9 flops */
416 /* Increment number of outer iterations */
419 /* Update outer/inner flops */
421 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*9 + inneriter*58);
424 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_F_avx_256_double
425 * Electrostatics interaction: GeneralizedBorn
426 * VdW interaction: None
427 * Geometry: Particle-Particle
428 * Calculate force/pot: Force
431 nb_kernel_ElecGB_VdwNone_GeomP1P1_F_avx_256_double
432 (t_nblist * gmx_restrict nlist,
433 rvec * gmx_restrict xx,
434 rvec * gmx_restrict ff,
435 t_forcerec * gmx_restrict fr,
436 t_mdatoms * gmx_restrict mdatoms,
437 nb_kernel_data_t * gmx_restrict kernel_data,
438 t_nrnb * gmx_restrict nrnb)
440 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
441 * just 0 for non-waters.
442 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
443 * jnr indices corresponding to data put in the four positions in the SIMD register.
445 int i_shift_offset,i_coord_offset,outeriter,inneriter;
446 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
447 int jnrA,jnrB,jnrC,jnrD;
448 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
449 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
450 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
451 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
453 real *shiftvec,*fshift,*x,*f;
454 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
456 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
457 real * vdwioffsetptr0;
458 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
459 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
460 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
461 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
462 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
465 __m256d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
466 __m256d minushalf = _mm256_set1_pd(-0.5);
467 real *invsqrta,*dvda,*gbtab;
469 __m128i ifour = _mm_set1_epi32(4);
470 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
472 __m256d dummy_mask,cutoff_mask;
473 __m128 tmpmask0,tmpmask1;
474 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
475 __m256d one = _mm256_set1_pd(1.0);
476 __m256d two = _mm256_set1_pd(2.0);
482 jindex = nlist->jindex;
484 shiftidx = nlist->shift;
486 shiftvec = fr->shift_vec[0];
487 fshift = fr->fshift[0];
488 facel = _mm256_set1_pd(fr->epsfac);
489 charge = mdatoms->chargeA;
491 invsqrta = fr->invsqrta;
493 gbtabscale = _mm256_set1_pd(fr->gbtab.scale);
494 gbtab = fr->gbtab.data;
495 gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
497 /* Avoid stupid compiler warnings */
498 jnrA = jnrB = jnrC = jnrD = 0;
507 for(iidx=0;iidx<4*DIM;iidx++)
512 /* Start outer loop over neighborlists */
513 for(iidx=0; iidx<nri; iidx++)
515 /* Load shift vector for this list */
516 i_shift_offset = DIM*shiftidx[iidx];
518 /* Load limits for loop over neighbors */
519 j_index_start = jindex[iidx];
520 j_index_end = jindex[iidx+1];
522 /* Get outer coordinate index */
524 i_coord_offset = DIM*inr;
526 /* Load i particle coords and add shift vector */
527 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
529 fix0 = _mm256_setzero_pd();
530 fiy0 = _mm256_setzero_pd();
531 fiz0 = _mm256_setzero_pd();
533 /* Load parameters for i particles */
534 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
535 isai0 = _mm256_set1_pd(invsqrta[inr+0]);
537 dvdasum = _mm256_setzero_pd();
539 /* Start inner kernel loop */
540 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
543 /* Get j neighbor index, and coordinate index */
548 j_coord_offsetA = DIM*jnrA;
549 j_coord_offsetB = DIM*jnrB;
550 j_coord_offsetC = DIM*jnrC;
551 j_coord_offsetD = DIM*jnrD;
553 /* load j atom coordinates */
554 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
555 x+j_coord_offsetC,x+j_coord_offsetD,
558 /* Calculate displacement vector */
559 dx00 = _mm256_sub_pd(ix0,jx0);
560 dy00 = _mm256_sub_pd(iy0,jy0);
561 dz00 = _mm256_sub_pd(iz0,jz0);
563 /* Calculate squared distance and things based on it */
564 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
566 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
568 /* Load parameters for j particles */
569 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
570 charge+jnrC+0,charge+jnrD+0);
571 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
572 invsqrta+jnrC+0,invsqrta+jnrD+0);
574 /**************************
575 * CALCULATE INTERACTIONS *
576 **************************/
578 r00 = _mm256_mul_pd(rsq00,rinv00);
580 /* Compute parameters for interactions between i and j atoms */
581 qq00 = _mm256_mul_pd(iq0,jq0);
583 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
584 isaprod = _mm256_mul_pd(isai0,isaj0);
585 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
586 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
588 /* Calculate generalized born table index - this is a separate table from the normal one,
589 * but we use the same procedure by multiplying r with scale and truncating to integer.
591 rt = _mm256_mul_pd(r00,gbscale);
592 gbitab = _mm256_cvttpd_epi32(rt);
593 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
594 gbitab = _mm_slli_epi32(gbitab,2);
595 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
596 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
597 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
598 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
599 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
600 Heps = _mm256_mul_pd(gbeps,H);
601 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
602 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
603 vgb = _mm256_mul_pd(gbqqfactor,VV);
605 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
606 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
607 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
608 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
613 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
614 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
615 velec = _mm256_mul_pd(qq00,rinv00);
616 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
620 /* Calculate temporary vectorial force */
621 tx = _mm256_mul_pd(fscal,dx00);
622 ty = _mm256_mul_pd(fscal,dy00);
623 tz = _mm256_mul_pd(fscal,dz00);
625 /* Update vectorial force */
626 fix0 = _mm256_add_pd(fix0,tx);
627 fiy0 = _mm256_add_pd(fiy0,ty);
628 fiz0 = _mm256_add_pd(fiz0,tz);
630 fjptrA = f+j_coord_offsetA;
631 fjptrB = f+j_coord_offsetB;
632 fjptrC = f+j_coord_offsetC;
633 fjptrD = f+j_coord_offsetD;
634 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
636 /* Inner loop uses 55 flops */
642 /* Get j neighbor index, and coordinate index */
643 jnrlistA = jjnr[jidx];
644 jnrlistB = jjnr[jidx+1];
645 jnrlistC = jjnr[jidx+2];
646 jnrlistD = jjnr[jidx+3];
647 /* Sign of each element will be negative for non-real atoms.
648 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
649 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
651 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
653 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
654 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
655 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
657 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
658 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
659 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
660 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
661 j_coord_offsetA = DIM*jnrA;
662 j_coord_offsetB = DIM*jnrB;
663 j_coord_offsetC = DIM*jnrC;
664 j_coord_offsetD = DIM*jnrD;
666 /* load j atom coordinates */
667 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
668 x+j_coord_offsetC,x+j_coord_offsetD,
671 /* Calculate displacement vector */
672 dx00 = _mm256_sub_pd(ix0,jx0);
673 dy00 = _mm256_sub_pd(iy0,jy0);
674 dz00 = _mm256_sub_pd(iz0,jz0);
676 /* Calculate squared distance and things based on it */
677 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
679 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
681 /* Load parameters for j particles */
682 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
683 charge+jnrC+0,charge+jnrD+0);
684 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
685 invsqrta+jnrC+0,invsqrta+jnrD+0);
687 /**************************
688 * CALCULATE INTERACTIONS *
689 **************************/
691 r00 = _mm256_mul_pd(rsq00,rinv00);
692 r00 = _mm256_andnot_pd(dummy_mask,r00);
694 /* Compute parameters for interactions between i and j atoms */
695 qq00 = _mm256_mul_pd(iq0,jq0);
697 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
698 isaprod = _mm256_mul_pd(isai0,isaj0);
699 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
700 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
702 /* Calculate generalized born table index - this is a separate table from the normal one,
703 * but we use the same procedure by multiplying r with scale and truncating to integer.
705 rt = _mm256_mul_pd(r00,gbscale);
706 gbitab = _mm256_cvttpd_epi32(rt);
707 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
708 gbitab = _mm_slli_epi32(gbitab,2);
709 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
710 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
711 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
712 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
713 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
714 Heps = _mm256_mul_pd(gbeps,H);
715 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
716 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
717 vgb = _mm256_mul_pd(gbqqfactor,VV);
719 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
720 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
721 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
722 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
723 /* 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. */
724 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
725 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
726 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
727 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
728 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
729 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
730 velec = _mm256_mul_pd(qq00,rinv00);
731 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
735 fscal = _mm256_andnot_pd(dummy_mask,fscal);
737 /* Calculate temporary vectorial force */
738 tx = _mm256_mul_pd(fscal,dx00);
739 ty = _mm256_mul_pd(fscal,dy00);
740 tz = _mm256_mul_pd(fscal,dz00);
742 /* Update vectorial force */
743 fix0 = _mm256_add_pd(fix0,tx);
744 fiy0 = _mm256_add_pd(fiy0,ty);
745 fiz0 = _mm256_add_pd(fiz0,tz);
747 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
748 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
749 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
750 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
751 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
753 /* Inner loop uses 56 flops */
756 /* End of innermost loop */
758 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
759 f+i_coord_offset,fshift+i_shift_offset);
761 dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
762 gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
764 /* Increment number of inner iterations */
765 inneriter += j_index_end - j_index_start;
767 /* Outer loop uses 7 flops */
770 /* Increment number of outer iterations */
773 /* Update outer/inner flops */
775 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*56);