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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_avx_256_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_avx_256_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 real * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
93 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
95 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
98 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
99 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
100 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
101 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
102 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
103 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
104 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
105 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
108 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
111 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
112 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
114 __m128i ifour = _mm_set1_epi32(4);
115 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
117 __m256d dummy_mask,cutoff_mask;
118 __m128 tmpmask0,tmpmask1;
119 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
120 __m256d one = _mm256_set1_pd(1.0);
121 __m256d two = _mm256_set1_pd(2.0);
127 jindex = nlist->jindex;
129 shiftidx = nlist->shift;
131 shiftvec = fr->shift_vec[0];
132 fshift = fr->fshift[0];
133 facel = _mm256_set1_pd(fr->epsfac);
134 charge = mdatoms->chargeA;
135 nvdwtype = fr->ntype;
137 vdwtype = mdatoms->typeA;
139 vftab = kernel_data->table_vdw->data;
140 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
142 /* Setup water-specific parameters */
143 inr = nlist->iinr[0];
144 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
145 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
146 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
147 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
149 jq0 = _mm256_set1_pd(charge[inr+0]);
150 jq1 = _mm256_set1_pd(charge[inr+1]);
151 jq2 = _mm256_set1_pd(charge[inr+2]);
152 vdwjidx0A = 2*vdwtype[inr+0];
153 qq00 = _mm256_mul_pd(iq0,jq0);
154 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
155 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
156 qq01 = _mm256_mul_pd(iq0,jq1);
157 qq02 = _mm256_mul_pd(iq0,jq2);
158 qq10 = _mm256_mul_pd(iq1,jq0);
159 qq11 = _mm256_mul_pd(iq1,jq1);
160 qq12 = _mm256_mul_pd(iq1,jq2);
161 qq20 = _mm256_mul_pd(iq2,jq0);
162 qq21 = _mm256_mul_pd(iq2,jq1);
163 qq22 = _mm256_mul_pd(iq2,jq2);
165 /* Avoid stupid compiler warnings */
166 jnrA = jnrB = jnrC = jnrD = 0;
175 for(iidx=0;iidx<4*DIM;iidx++)
180 /* Start outer loop over neighborlists */
181 for(iidx=0; iidx<nri; iidx++)
183 /* Load shift vector for this list */
184 i_shift_offset = DIM*shiftidx[iidx];
186 /* Load limits for loop over neighbors */
187 j_index_start = jindex[iidx];
188 j_index_end = jindex[iidx+1];
190 /* Get outer coordinate index */
192 i_coord_offset = DIM*inr;
194 /* Load i particle coords and add shift vector */
195 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
196 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
198 fix0 = _mm256_setzero_pd();
199 fiy0 = _mm256_setzero_pd();
200 fiz0 = _mm256_setzero_pd();
201 fix1 = _mm256_setzero_pd();
202 fiy1 = _mm256_setzero_pd();
203 fiz1 = _mm256_setzero_pd();
204 fix2 = _mm256_setzero_pd();
205 fiy2 = _mm256_setzero_pd();
206 fiz2 = _mm256_setzero_pd();
208 /* Reset potential sums */
209 velecsum = _mm256_setzero_pd();
210 vvdwsum = _mm256_setzero_pd();
212 /* Start inner kernel loop */
213 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
216 /* Get j neighbor index, and coordinate index */
221 j_coord_offsetA = DIM*jnrA;
222 j_coord_offsetB = DIM*jnrB;
223 j_coord_offsetC = DIM*jnrC;
224 j_coord_offsetD = DIM*jnrD;
226 /* load j atom coordinates */
227 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
228 x+j_coord_offsetC,x+j_coord_offsetD,
229 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
231 /* Calculate displacement vector */
232 dx00 = _mm256_sub_pd(ix0,jx0);
233 dy00 = _mm256_sub_pd(iy0,jy0);
234 dz00 = _mm256_sub_pd(iz0,jz0);
235 dx01 = _mm256_sub_pd(ix0,jx1);
236 dy01 = _mm256_sub_pd(iy0,jy1);
237 dz01 = _mm256_sub_pd(iz0,jz1);
238 dx02 = _mm256_sub_pd(ix0,jx2);
239 dy02 = _mm256_sub_pd(iy0,jy2);
240 dz02 = _mm256_sub_pd(iz0,jz2);
241 dx10 = _mm256_sub_pd(ix1,jx0);
242 dy10 = _mm256_sub_pd(iy1,jy0);
243 dz10 = _mm256_sub_pd(iz1,jz0);
244 dx11 = _mm256_sub_pd(ix1,jx1);
245 dy11 = _mm256_sub_pd(iy1,jy1);
246 dz11 = _mm256_sub_pd(iz1,jz1);
247 dx12 = _mm256_sub_pd(ix1,jx2);
248 dy12 = _mm256_sub_pd(iy1,jy2);
249 dz12 = _mm256_sub_pd(iz1,jz2);
250 dx20 = _mm256_sub_pd(ix2,jx0);
251 dy20 = _mm256_sub_pd(iy2,jy0);
252 dz20 = _mm256_sub_pd(iz2,jz0);
253 dx21 = _mm256_sub_pd(ix2,jx1);
254 dy21 = _mm256_sub_pd(iy2,jy1);
255 dz21 = _mm256_sub_pd(iz2,jz1);
256 dx22 = _mm256_sub_pd(ix2,jx2);
257 dy22 = _mm256_sub_pd(iy2,jy2);
258 dz22 = _mm256_sub_pd(iz2,jz2);
260 /* Calculate squared distance and things based on it */
261 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
262 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
263 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
264 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
265 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
266 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
267 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
268 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
269 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
271 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
272 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
273 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
274 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
275 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
276 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
277 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
278 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
279 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
281 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
282 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
283 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
284 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
285 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
286 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
287 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
288 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
289 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
291 fjx0 = _mm256_setzero_pd();
292 fjy0 = _mm256_setzero_pd();
293 fjz0 = _mm256_setzero_pd();
294 fjx1 = _mm256_setzero_pd();
295 fjy1 = _mm256_setzero_pd();
296 fjz1 = _mm256_setzero_pd();
297 fjx2 = _mm256_setzero_pd();
298 fjy2 = _mm256_setzero_pd();
299 fjz2 = _mm256_setzero_pd();
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 r00 = _mm256_mul_pd(rsq00,rinv00);
307 /* Calculate table index by multiplying r with table scale and truncate to integer */
308 rt = _mm256_mul_pd(r00,vftabscale);
309 vfitab = _mm256_cvttpd_epi32(rt);
310 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
311 vfitab = _mm_slli_epi32(vfitab,3);
313 /* COULOMB ELECTROSTATICS */
314 velec = _mm256_mul_pd(qq00,rinv00);
315 felec = _mm256_mul_pd(velec,rinvsq00);
317 /* CUBIC SPLINE TABLE DISPERSION */
318 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
319 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
320 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
321 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
322 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
323 Heps = _mm256_mul_pd(vfeps,H);
324 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
325 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
326 vvdw6 = _mm256_mul_pd(c6_00,VV);
327 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
328 fvdw6 = _mm256_mul_pd(c6_00,FF);
330 /* CUBIC SPLINE TABLE REPULSION */
331 vfitab = _mm_add_epi32(vfitab,ifour);
332 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
333 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
334 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
335 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
336 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
337 Heps = _mm256_mul_pd(vfeps,H);
338 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
339 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
340 vvdw12 = _mm256_mul_pd(c12_00,VV);
341 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
342 fvdw12 = _mm256_mul_pd(c12_00,FF);
343 vvdw = _mm256_add_pd(vvdw12,vvdw6);
344 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velecsum = _mm256_add_pd(velecsum,velec);
348 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
350 fscal = _mm256_add_pd(felec,fvdw);
352 /* Calculate temporary vectorial force */
353 tx = _mm256_mul_pd(fscal,dx00);
354 ty = _mm256_mul_pd(fscal,dy00);
355 tz = _mm256_mul_pd(fscal,dz00);
357 /* Update vectorial force */
358 fix0 = _mm256_add_pd(fix0,tx);
359 fiy0 = _mm256_add_pd(fiy0,ty);
360 fiz0 = _mm256_add_pd(fiz0,tz);
362 fjx0 = _mm256_add_pd(fjx0,tx);
363 fjy0 = _mm256_add_pd(fjy0,ty);
364 fjz0 = _mm256_add_pd(fjz0,tz);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 /* COULOMB ELECTROSTATICS */
371 velec = _mm256_mul_pd(qq01,rinv01);
372 felec = _mm256_mul_pd(velec,rinvsq01);
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 velecsum = _mm256_add_pd(velecsum,velec);
379 /* Calculate temporary vectorial force */
380 tx = _mm256_mul_pd(fscal,dx01);
381 ty = _mm256_mul_pd(fscal,dy01);
382 tz = _mm256_mul_pd(fscal,dz01);
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 fjx1 = _mm256_add_pd(fjx1,tx);
390 fjy1 = _mm256_add_pd(fjy1,ty);
391 fjz1 = _mm256_add_pd(fjz1,tz);
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
397 /* COULOMB ELECTROSTATICS */
398 velec = _mm256_mul_pd(qq02,rinv02);
399 felec = _mm256_mul_pd(velec,rinvsq02);
401 /* Update potential sum for this i atom from the interaction with this j atom. */
402 velecsum = _mm256_add_pd(velecsum,velec);
406 /* Calculate temporary vectorial force */
407 tx = _mm256_mul_pd(fscal,dx02);
408 ty = _mm256_mul_pd(fscal,dy02);
409 tz = _mm256_mul_pd(fscal,dz02);
411 /* Update vectorial force */
412 fix0 = _mm256_add_pd(fix0,tx);
413 fiy0 = _mm256_add_pd(fiy0,ty);
414 fiz0 = _mm256_add_pd(fiz0,tz);
416 fjx2 = _mm256_add_pd(fjx2,tx);
417 fjy2 = _mm256_add_pd(fjy2,ty);
418 fjz2 = _mm256_add_pd(fjz2,tz);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 /* COULOMB ELECTROSTATICS */
425 velec = _mm256_mul_pd(qq10,rinv10);
426 felec = _mm256_mul_pd(velec,rinvsq10);
428 /* Update potential sum for this i atom from the interaction with this j atom. */
429 velecsum = _mm256_add_pd(velecsum,velec);
433 /* Calculate temporary vectorial force */
434 tx = _mm256_mul_pd(fscal,dx10);
435 ty = _mm256_mul_pd(fscal,dy10);
436 tz = _mm256_mul_pd(fscal,dz10);
438 /* Update vectorial force */
439 fix1 = _mm256_add_pd(fix1,tx);
440 fiy1 = _mm256_add_pd(fiy1,ty);
441 fiz1 = _mm256_add_pd(fiz1,tz);
443 fjx0 = _mm256_add_pd(fjx0,tx);
444 fjy0 = _mm256_add_pd(fjy0,ty);
445 fjz0 = _mm256_add_pd(fjz0,tz);
447 /**************************
448 * CALCULATE INTERACTIONS *
449 **************************/
451 /* COULOMB ELECTROSTATICS */
452 velec = _mm256_mul_pd(qq11,rinv11);
453 felec = _mm256_mul_pd(velec,rinvsq11);
455 /* Update potential sum for this i atom from the interaction with this j atom. */
456 velecsum = _mm256_add_pd(velecsum,velec);
460 /* Calculate temporary vectorial force */
461 tx = _mm256_mul_pd(fscal,dx11);
462 ty = _mm256_mul_pd(fscal,dy11);
463 tz = _mm256_mul_pd(fscal,dz11);
465 /* Update vectorial force */
466 fix1 = _mm256_add_pd(fix1,tx);
467 fiy1 = _mm256_add_pd(fiy1,ty);
468 fiz1 = _mm256_add_pd(fiz1,tz);
470 fjx1 = _mm256_add_pd(fjx1,tx);
471 fjy1 = _mm256_add_pd(fjy1,ty);
472 fjz1 = _mm256_add_pd(fjz1,tz);
474 /**************************
475 * CALCULATE INTERACTIONS *
476 **************************/
478 /* COULOMB ELECTROSTATICS */
479 velec = _mm256_mul_pd(qq12,rinv12);
480 felec = _mm256_mul_pd(velec,rinvsq12);
482 /* Update potential sum for this i atom from the interaction with this j atom. */
483 velecsum = _mm256_add_pd(velecsum,velec);
487 /* Calculate temporary vectorial force */
488 tx = _mm256_mul_pd(fscal,dx12);
489 ty = _mm256_mul_pd(fscal,dy12);
490 tz = _mm256_mul_pd(fscal,dz12);
492 /* Update vectorial force */
493 fix1 = _mm256_add_pd(fix1,tx);
494 fiy1 = _mm256_add_pd(fiy1,ty);
495 fiz1 = _mm256_add_pd(fiz1,tz);
497 fjx2 = _mm256_add_pd(fjx2,tx);
498 fjy2 = _mm256_add_pd(fjy2,ty);
499 fjz2 = _mm256_add_pd(fjz2,tz);
501 /**************************
502 * CALCULATE INTERACTIONS *
503 **************************/
505 /* COULOMB ELECTROSTATICS */
506 velec = _mm256_mul_pd(qq20,rinv20);
507 felec = _mm256_mul_pd(velec,rinvsq20);
509 /* Update potential sum for this i atom from the interaction with this j atom. */
510 velecsum = _mm256_add_pd(velecsum,velec);
514 /* Calculate temporary vectorial force */
515 tx = _mm256_mul_pd(fscal,dx20);
516 ty = _mm256_mul_pd(fscal,dy20);
517 tz = _mm256_mul_pd(fscal,dz20);
519 /* Update vectorial force */
520 fix2 = _mm256_add_pd(fix2,tx);
521 fiy2 = _mm256_add_pd(fiy2,ty);
522 fiz2 = _mm256_add_pd(fiz2,tz);
524 fjx0 = _mm256_add_pd(fjx0,tx);
525 fjy0 = _mm256_add_pd(fjy0,ty);
526 fjz0 = _mm256_add_pd(fjz0,tz);
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
532 /* COULOMB ELECTROSTATICS */
533 velec = _mm256_mul_pd(qq21,rinv21);
534 felec = _mm256_mul_pd(velec,rinvsq21);
536 /* Update potential sum for this i atom from the interaction with this j atom. */
537 velecsum = _mm256_add_pd(velecsum,velec);
541 /* Calculate temporary vectorial force */
542 tx = _mm256_mul_pd(fscal,dx21);
543 ty = _mm256_mul_pd(fscal,dy21);
544 tz = _mm256_mul_pd(fscal,dz21);
546 /* Update vectorial force */
547 fix2 = _mm256_add_pd(fix2,tx);
548 fiy2 = _mm256_add_pd(fiy2,ty);
549 fiz2 = _mm256_add_pd(fiz2,tz);
551 fjx1 = _mm256_add_pd(fjx1,tx);
552 fjy1 = _mm256_add_pd(fjy1,ty);
553 fjz1 = _mm256_add_pd(fjz1,tz);
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 /* COULOMB ELECTROSTATICS */
560 velec = _mm256_mul_pd(qq22,rinv22);
561 felec = _mm256_mul_pd(velec,rinvsq22);
563 /* Update potential sum for this i atom from the interaction with this j atom. */
564 velecsum = _mm256_add_pd(velecsum,velec);
568 /* Calculate temporary vectorial force */
569 tx = _mm256_mul_pd(fscal,dx22);
570 ty = _mm256_mul_pd(fscal,dy22);
571 tz = _mm256_mul_pd(fscal,dz22);
573 /* Update vectorial force */
574 fix2 = _mm256_add_pd(fix2,tx);
575 fiy2 = _mm256_add_pd(fiy2,ty);
576 fiz2 = _mm256_add_pd(fiz2,tz);
578 fjx2 = _mm256_add_pd(fjx2,tx);
579 fjy2 = _mm256_add_pd(fjy2,ty);
580 fjz2 = _mm256_add_pd(fjz2,tz);
582 fjptrA = f+j_coord_offsetA;
583 fjptrB = f+j_coord_offsetB;
584 fjptrC = f+j_coord_offsetC;
585 fjptrD = f+j_coord_offsetD;
587 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
588 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
590 /* Inner loop uses 278 flops */
596 /* Get j neighbor index, and coordinate index */
597 jnrlistA = jjnr[jidx];
598 jnrlistB = jjnr[jidx+1];
599 jnrlistC = jjnr[jidx+2];
600 jnrlistD = jjnr[jidx+3];
601 /* Sign of each element will be negative for non-real atoms.
602 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
603 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
605 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
607 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
608 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
609 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
611 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
612 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
613 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
614 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
615 j_coord_offsetA = DIM*jnrA;
616 j_coord_offsetB = DIM*jnrB;
617 j_coord_offsetC = DIM*jnrC;
618 j_coord_offsetD = DIM*jnrD;
620 /* load j atom coordinates */
621 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
622 x+j_coord_offsetC,x+j_coord_offsetD,
623 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
625 /* Calculate displacement vector */
626 dx00 = _mm256_sub_pd(ix0,jx0);
627 dy00 = _mm256_sub_pd(iy0,jy0);
628 dz00 = _mm256_sub_pd(iz0,jz0);
629 dx01 = _mm256_sub_pd(ix0,jx1);
630 dy01 = _mm256_sub_pd(iy0,jy1);
631 dz01 = _mm256_sub_pd(iz0,jz1);
632 dx02 = _mm256_sub_pd(ix0,jx2);
633 dy02 = _mm256_sub_pd(iy0,jy2);
634 dz02 = _mm256_sub_pd(iz0,jz2);
635 dx10 = _mm256_sub_pd(ix1,jx0);
636 dy10 = _mm256_sub_pd(iy1,jy0);
637 dz10 = _mm256_sub_pd(iz1,jz0);
638 dx11 = _mm256_sub_pd(ix1,jx1);
639 dy11 = _mm256_sub_pd(iy1,jy1);
640 dz11 = _mm256_sub_pd(iz1,jz1);
641 dx12 = _mm256_sub_pd(ix1,jx2);
642 dy12 = _mm256_sub_pd(iy1,jy2);
643 dz12 = _mm256_sub_pd(iz1,jz2);
644 dx20 = _mm256_sub_pd(ix2,jx0);
645 dy20 = _mm256_sub_pd(iy2,jy0);
646 dz20 = _mm256_sub_pd(iz2,jz0);
647 dx21 = _mm256_sub_pd(ix2,jx1);
648 dy21 = _mm256_sub_pd(iy2,jy1);
649 dz21 = _mm256_sub_pd(iz2,jz1);
650 dx22 = _mm256_sub_pd(ix2,jx2);
651 dy22 = _mm256_sub_pd(iy2,jy2);
652 dz22 = _mm256_sub_pd(iz2,jz2);
654 /* Calculate squared distance and things based on it */
655 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
656 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
657 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
658 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
659 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
660 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
661 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
662 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
663 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
665 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
666 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
667 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
668 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
669 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
670 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
671 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
672 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
673 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
675 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
676 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
677 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
678 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
679 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
680 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
681 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
682 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
683 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
685 fjx0 = _mm256_setzero_pd();
686 fjy0 = _mm256_setzero_pd();
687 fjz0 = _mm256_setzero_pd();
688 fjx1 = _mm256_setzero_pd();
689 fjy1 = _mm256_setzero_pd();
690 fjz1 = _mm256_setzero_pd();
691 fjx2 = _mm256_setzero_pd();
692 fjy2 = _mm256_setzero_pd();
693 fjz2 = _mm256_setzero_pd();
695 /**************************
696 * CALCULATE INTERACTIONS *
697 **************************/
699 r00 = _mm256_mul_pd(rsq00,rinv00);
700 r00 = _mm256_andnot_pd(dummy_mask,r00);
702 /* Calculate table index by multiplying r with table scale and truncate to integer */
703 rt = _mm256_mul_pd(r00,vftabscale);
704 vfitab = _mm256_cvttpd_epi32(rt);
705 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
706 vfitab = _mm_slli_epi32(vfitab,3);
708 /* COULOMB ELECTROSTATICS */
709 velec = _mm256_mul_pd(qq00,rinv00);
710 felec = _mm256_mul_pd(velec,rinvsq00);
712 /* CUBIC SPLINE TABLE DISPERSION */
713 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
714 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
715 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
716 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
717 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
718 Heps = _mm256_mul_pd(vfeps,H);
719 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
720 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
721 vvdw6 = _mm256_mul_pd(c6_00,VV);
722 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
723 fvdw6 = _mm256_mul_pd(c6_00,FF);
725 /* CUBIC SPLINE TABLE REPULSION */
726 vfitab = _mm_add_epi32(vfitab,ifour);
727 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
728 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
729 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
730 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
731 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
732 Heps = _mm256_mul_pd(vfeps,H);
733 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
734 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
735 vvdw12 = _mm256_mul_pd(c12_00,VV);
736 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
737 fvdw12 = _mm256_mul_pd(c12_00,FF);
738 vvdw = _mm256_add_pd(vvdw12,vvdw6);
739 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
741 /* Update potential sum for this i atom from the interaction with this j atom. */
742 velec = _mm256_andnot_pd(dummy_mask,velec);
743 velecsum = _mm256_add_pd(velecsum,velec);
744 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
745 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
747 fscal = _mm256_add_pd(felec,fvdw);
749 fscal = _mm256_andnot_pd(dummy_mask,fscal);
751 /* Calculate temporary vectorial force */
752 tx = _mm256_mul_pd(fscal,dx00);
753 ty = _mm256_mul_pd(fscal,dy00);
754 tz = _mm256_mul_pd(fscal,dz00);
756 /* Update vectorial force */
757 fix0 = _mm256_add_pd(fix0,tx);
758 fiy0 = _mm256_add_pd(fiy0,ty);
759 fiz0 = _mm256_add_pd(fiz0,tz);
761 fjx0 = _mm256_add_pd(fjx0,tx);
762 fjy0 = _mm256_add_pd(fjy0,ty);
763 fjz0 = _mm256_add_pd(fjz0,tz);
765 /**************************
766 * CALCULATE INTERACTIONS *
767 **************************/
769 /* COULOMB ELECTROSTATICS */
770 velec = _mm256_mul_pd(qq01,rinv01);
771 felec = _mm256_mul_pd(velec,rinvsq01);
773 /* Update potential sum for this i atom from the interaction with this j atom. */
774 velec = _mm256_andnot_pd(dummy_mask,velec);
775 velecsum = _mm256_add_pd(velecsum,velec);
779 fscal = _mm256_andnot_pd(dummy_mask,fscal);
781 /* Calculate temporary vectorial force */
782 tx = _mm256_mul_pd(fscal,dx01);
783 ty = _mm256_mul_pd(fscal,dy01);
784 tz = _mm256_mul_pd(fscal,dz01);
786 /* Update vectorial force */
787 fix0 = _mm256_add_pd(fix0,tx);
788 fiy0 = _mm256_add_pd(fiy0,ty);
789 fiz0 = _mm256_add_pd(fiz0,tz);
791 fjx1 = _mm256_add_pd(fjx1,tx);
792 fjy1 = _mm256_add_pd(fjy1,ty);
793 fjz1 = _mm256_add_pd(fjz1,tz);
795 /**************************
796 * CALCULATE INTERACTIONS *
797 **************************/
799 /* COULOMB ELECTROSTATICS */
800 velec = _mm256_mul_pd(qq02,rinv02);
801 felec = _mm256_mul_pd(velec,rinvsq02);
803 /* Update potential sum for this i atom from the interaction with this j atom. */
804 velec = _mm256_andnot_pd(dummy_mask,velec);
805 velecsum = _mm256_add_pd(velecsum,velec);
809 fscal = _mm256_andnot_pd(dummy_mask,fscal);
811 /* Calculate temporary vectorial force */
812 tx = _mm256_mul_pd(fscal,dx02);
813 ty = _mm256_mul_pd(fscal,dy02);
814 tz = _mm256_mul_pd(fscal,dz02);
816 /* Update vectorial force */
817 fix0 = _mm256_add_pd(fix0,tx);
818 fiy0 = _mm256_add_pd(fiy0,ty);
819 fiz0 = _mm256_add_pd(fiz0,tz);
821 fjx2 = _mm256_add_pd(fjx2,tx);
822 fjy2 = _mm256_add_pd(fjy2,ty);
823 fjz2 = _mm256_add_pd(fjz2,tz);
825 /**************************
826 * CALCULATE INTERACTIONS *
827 **************************/
829 /* COULOMB ELECTROSTATICS */
830 velec = _mm256_mul_pd(qq10,rinv10);
831 felec = _mm256_mul_pd(velec,rinvsq10);
833 /* Update potential sum for this i atom from the interaction with this j atom. */
834 velec = _mm256_andnot_pd(dummy_mask,velec);
835 velecsum = _mm256_add_pd(velecsum,velec);
839 fscal = _mm256_andnot_pd(dummy_mask,fscal);
841 /* Calculate temporary vectorial force */
842 tx = _mm256_mul_pd(fscal,dx10);
843 ty = _mm256_mul_pd(fscal,dy10);
844 tz = _mm256_mul_pd(fscal,dz10);
846 /* Update vectorial force */
847 fix1 = _mm256_add_pd(fix1,tx);
848 fiy1 = _mm256_add_pd(fiy1,ty);
849 fiz1 = _mm256_add_pd(fiz1,tz);
851 fjx0 = _mm256_add_pd(fjx0,tx);
852 fjy0 = _mm256_add_pd(fjy0,ty);
853 fjz0 = _mm256_add_pd(fjz0,tz);
855 /**************************
856 * CALCULATE INTERACTIONS *
857 **************************/
859 /* COULOMB ELECTROSTATICS */
860 velec = _mm256_mul_pd(qq11,rinv11);
861 felec = _mm256_mul_pd(velec,rinvsq11);
863 /* Update potential sum for this i atom from the interaction with this j atom. */
864 velec = _mm256_andnot_pd(dummy_mask,velec);
865 velecsum = _mm256_add_pd(velecsum,velec);
869 fscal = _mm256_andnot_pd(dummy_mask,fscal);
871 /* Calculate temporary vectorial force */
872 tx = _mm256_mul_pd(fscal,dx11);
873 ty = _mm256_mul_pd(fscal,dy11);
874 tz = _mm256_mul_pd(fscal,dz11);
876 /* Update vectorial force */
877 fix1 = _mm256_add_pd(fix1,tx);
878 fiy1 = _mm256_add_pd(fiy1,ty);
879 fiz1 = _mm256_add_pd(fiz1,tz);
881 fjx1 = _mm256_add_pd(fjx1,tx);
882 fjy1 = _mm256_add_pd(fjy1,ty);
883 fjz1 = _mm256_add_pd(fjz1,tz);
885 /**************************
886 * CALCULATE INTERACTIONS *
887 **************************/
889 /* COULOMB ELECTROSTATICS */
890 velec = _mm256_mul_pd(qq12,rinv12);
891 felec = _mm256_mul_pd(velec,rinvsq12);
893 /* Update potential sum for this i atom from the interaction with this j atom. */
894 velec = _mm256_andnot_pd(dummy_mask,velec);
895 velecsum = _mm256_add_pd(velecsum,velec);
899 fscal = _mm256_andnot_pd(dummy_mask,fscal);
901 /* Calculate temporary vectorial force */
902 tx = _mm256_mul_pd(fscal,dx12);
903 ty = _mm256_mul_pd(fscal,dy12);
904 tz = _mm256_mul_pd(fscal,dz12);
906 /* Update vectorial force */
907 fix1 = _mm256_add_pd(fix1,tx);
908 fiy1 = _mm256_add_pd(fiy1,ty);
909 fiz1 = _mm256_add_pd(fiz1,tz);
911 fjx2 = _mm256_add_pd(fjx2,tx);
912 fjy2 = _mm256_add_pd(fjy2,ty);
913 fjz2 = _mm256_add_pd(fjz2,tz);
915 /**************************
916 * CALCULATE INTERACTIONS *
917 **************************/
919 /* COULOMB ELECTROSTATICS */
920 velec = _mm256_mul_pd(qq20,rinv20);
921 felec = _mm256_mul_pd(velec,rinvsq20);
923 /* Update potential sum for this i atom from the interaction with this j atom. */
924 velec = _mm256_andnot_pd(dummy_mask,velec);
925 velecsum = _mm256_add_pd(velecsum,velec);
929 fscal = _mm256_andnot_pd(dummy_mask,fscal);
931 /* Calculate temporary vectorial force */
932 tx = _mm256_mul_pd(fscal,dx20);
933 ty = _mm256_mul_pd(fscal,dy20);
934 tz = _mm256_mul_pd(fscal,dz20);
936 /* Update vectorial force */
937 fix2 = _mm256_add_pd(fix2,tx);
938 fiy2 = _mm256_add_pd(fiy2,ty);
939 fiz2 = _mm256_add_pd(fiz2,tz);
941 fjx0 = _mm256_add_pd(fjx0,tx);
942 fjy0 = _mm256_add_pd(fjy0,ty);
943 fjz0 = _mm256_add_pd(fjz0,tz);
945 /**************************
946 * CALCULATE INTERACTIONS *
947 **************************/
949 /* COULOMB ELECTROSTATICS */
950 velec = _mm256_mul_pd(qq21,rinv21);
951 felec = _mm256_mul_pd(velec,rinvsq21);
953 /* Update potential sum for this i atom from the interaction with this j atom. */
954 velec = _mm256_andnot_pd(dummy_mask,velec);
955 velecsum = _mm256_add_pd(velecsum,velec);
959 fscal = _mm256_andnot_pd(dummy_mask,fscal);
961 /* Calculate temporary vectorial force */
962 tx = _mm256_mul_pd(fscal,dx21);
963 ty = _mm256_mul_pd(fscal,dy21);
964 tz = _mm256_mul_pd(fscal,dz21);
966 /* Update vectorial force */
967 fix2 = _mm256_add_pd(fix2,tx);
968 fiy2 = _mm256_add_pd(fiy2,ty);
969 fiz2 = _mm256_add_pd(fiz2,tz);
971 fjx1 = _mm256_add_pd(fjx1,tx);
972 fjy1 = _mm256_add_pd(fjy1,ty);
973 fjz1 = _mm256_add_pd(fjz1,tz);
975 /**************************
976 * CALCULATE INTERACTIONS *
977 **************************/
979 /* COULOMB ELECTROSTATICS */
980 velec = _mm256_mul_pd(qq22,rinv22);
981 felec = _mm256_mul_pd(velec,rinvsq22);
983 /* Update potential sum for this i atom from the interaction with this j atom. */
984 velec = _mm256_andnot_pd(dummy_mask,velec);
985 velecsum = _mm256_add_pd(velecsum,velec);
989 fscal = _mm256_andnot_pd(dummy_mask,fscal);
991 /* Calculate temporary vectorial force */
992 tx = _mm256_mul_pd(fscal,dx22);
993 ty = _mm256_mul_pd(fscal,dy22);
994 tz = _mm256_mul_pd(fscal,dz22);
996 /* Update vectorial force */
997 fix2 = _mm256_add_pd(fix2,tx);
998 fiy2 = _mm256_add_pd(fiy2,ty);
999 fiz2 = _mm256_add_pd(fiz2,tz);
1001 fjx2 = _mm256_add_pd(fjx2,tx);
1002 fjy2 = _mm256_add_pd(fjy2,ty);
1003 fjz2 = _mm256_add_pd(fjz2,tz);
1005 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1006 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1007 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1008 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1010 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1011 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1013 /* Inner loop uses 279 flops */
1016 /* End of innermost loop */
1018 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1019 f+i_coord_offset,fshift+i_shift_offset);
1022 /* Update potential energies */
1023 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1024 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1026 /* Increment number of inner iterations */
1027 inneriter += j_index_end - j_index_start;
1029 /* Outer loop uses 20 flops */
1032 /* Increment number of outer iterations */
1035 /* Update outer/inner flops */
1037 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*279);
1040 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_256_double
1041 * Electrostatics interaction: Coulomb
1042 * VdW interaction: CubicSplineTable
1043 * Geometry: Water3-Water3
1044 * Calculate force/pot: Force
1047 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_256_double
1048 (t_nblist * gmx_restrict nlist,
1049 rvec * gmx_restrict xx,
1050 rvec * gmx_restrict ff,
1051 t_forcerec * gmx_restrict fr,
1052 t_mdatoms * gmx_restrict mdatoms,
1053 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1054 t_nrnb * gmx_restrict nrnb)
1056 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1057 * just 0 for non-waters.
1058 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1059 * jnr indices corresponding to data put in the four positions in the SIMD register.
1061 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1062 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1063 int jnrA,jnrB,jnrC,jnrD;
1064 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1065 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1066 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1067 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1068 real rcutoff_scalar;
1069 real *shiftvec,*fshift,*x,*f;
1070 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1071 real scratch[4*DIM];
1072 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1073 real * vdwioffsetptr0;
1074 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1075 real * vdwioffsetptr1;
1076 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1077 real * vdwioffsetptr2;
1078 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1079 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1080 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1081 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1082 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1083 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1084 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1085 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1086 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1087 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1088 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1089 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1090 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1091 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1092 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1093 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1094 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1097 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1100 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1101 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1103 __m128i ifour = _mm_set1_epi32(4);
1104 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1106 __m256d dummy_mask,cutoff_mask;
1107 __m128 tmpmask0,tmpmask1;
1108 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1109 __m256d one = _mm256_set1_pd(1.0);
1110 __m256d two = _mm256_set1_pd(2.0);
1116 jindex = nlist->jindex;
1118 shiftidx = nlist->shift;
1120 shiftvec = fr->shift_vec[0];
1121 fshift = fr->fshift[0];
1122 facel = _mm256_set1_pd(fr->epsfac);
1123 charge = mdatoms->chargeA;
1124 nvdwtype = fr->ntype;
1125 vdwparam = fr->nbfp;
1126 vdwtype = mdatoms->typeA;
1128 vftab = kernel_data->table_vdw->data;
1129 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
1131 /* Setup water-specific parameters */
1132 inr = nlist->iinr[0];
1133 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1134 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1135 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1136 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1138 jq0 = _mm256_set1_pd(charge[inr+0]);
1139 jq1 = _mm256_set1_pd(charge[inr+1]);
1140 jq2 = _mm256_set1_pd(charge[inr+2]);
1141 vdwjidx0A = 2*vdwtype[inr+0];
1142 qq00 = _mm256_mul_pd(iq0,jq0);
1143 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1144 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1145 qq01 = _mm256_mul_pd(iq0,jq1);
1146 qq02 = _mm256_mul_pd(iq0,jq2);
1147 qq10 = _mm256_mul_pd(iq1,jq0);
1148 qq11 = _mm256_mul_pd(iq1,jq1);
1149 qq12 = _mm256_mul_pd(iq1,jq2);
1150 qq20 = _mm256_mul_pd(iq2,jq0);
1151 qq21 = _mm256_mul_pd(iq2,jq1);
1152 qq22 = _mm256_mul_pd(iq2,jq2);
1154 /* Avoid stupid compiler warnings */
1155 jnrA = jnrB = jnrC = jnrD = 0;
1156 j_coord_offsetA = 0;
1157 j_coord_offsetB = 0;
1158 j_coord_offsetC = 0;
1159 j_coord_offsetD = 0;
1164 for(iidx=0;iidx<4*DIM;iidx++)
1166 scratch[iidx] = 0.0;
1169 /* Start outer loop over neighborlists */
1170 for(iidx=0; iidx<nri; iidx++)
1172 /* Load shift vector for this list */
1173 i_shift_offset = DIM*shiftidx[iidx];
1175 /* Load limits for loop over neighbors */
1176 j_index_start = jindex[iidx];
1177 j_index_end = jindex[iidx+1];
1179 /* Get outer coordinate index */
1181 i_coord_offset = DIM*inr;
1183 /* Load i particle coords and add shift vector */
1184 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1185 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1187 fix0 = _mm256_setzero_pd();
1188 fiy0 = _mm256_setzero_pd();
1189 fiz0 = _mm256_setzero_pd();
1190 fix1 = _mm256_setzero_pd();
1191 fiy1 = _mm256_setzero_pd();
1192 fiz1 = _mm256_setzero_pd();
1193 fix2 = _mm256_setzero_pd();
1194 fiy2 = _mm256_setzero_pd();
1195 fiz2 = _mm256_setzero_pd();
1197 /* Start inner kernel loop */
1198 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1201 /* Get j neighbor index, and coordinate index */
1203 jnrB = jjnr[jidx+1];
1204 jnrC = jjnr[jidx+2];
1205 jnrD = jjnr[jidx+3];
1206 j_coord_offsetA = DIM*jnrA;
1207 j_coord_offsetB = DIM*jnrB;
1208 j_coord_offsetC = DIM*jnrC;
1209 j_coord_offsetD = DIM*jnrD;
1211 /* load j atom coordinates */
1212 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1213 x+j_coord_offsetC,x+j_coord_offsetD,
1214 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1216 /* Calculate displacement vector */
1217 dx00 = _mm256_sub_pd(ix0,jx0);
1218 dy00 = _mm256_sub_pd(iy0,jy0);
1219 dz00 = _mm256_sub_pd(iz0,jz0);
1220 dx01 = _mm256_sub_pd(ix0,jx1);
1221 dy01 = _mm256_sub_pd(iy0,jy1);
1222 dz01 = _mm256_sub_pd(iz0,jz1);
1223 dx02 = _mm256_sub_pd(ix0,jx2);
1224 dy02 = _mm256_sub_pd(iy0,jy2);
1225 dz02 = _mm256_sub_pd(iz0,jz2);
1226 dx10 = _mm256_sub_pd(ix1,jx0);
1227 dy10 = _mm256_sub_pd(iy1,jy0);
1228 dz10 = _mm256_sub_pd(iz1,jz0);
1229 dx11 = _mm256_sub_pd(ix1,jx1);
1230 dy11 = _mm256_sub_pd(iy1,jy1);
1231 dz11 = _mm256_sub_pd(iz1,jz1);
1232 dx12 = _mm256_sub_pd(ix1,jx2);
1233 dy12 = _mm256_sub_pd(iy1,jy2);
1234 dz12 = _mm256_sub_pd(iz1,jz2);
1235 dx20 = _mm256_sub_pd(ix2,jx0);
1236 dy20 = _mm256_sub_pd(iy2,jy0);
1237 dz20 = _mm256_sub_pd(iz2,jz0);
1238 dx21 = _mm256_sub_pd(ix2,jx1);
1239 dy21 = _mm256_sub_pd(iy2,jy1);
1240 dz21 = _mm256_sub_pd(iz2,jz1);
1241 dx22 = _mm256_sub_pd(ix2,jx2);
1242 dy22 = _mm256_sub_pd(iy2,jy2);
1243 dz22 = _mm256_sub_pd(iz2,jz2);
1245 /* Calculate squared distance and things based on it */
1246 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1247 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1248 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1249 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1250 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1251 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1252 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1253 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1254 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1256 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1257 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1258 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1259 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1260 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1261 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1262 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1263 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1264 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1266 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1267 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1268 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1269 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1270 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1271 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1272 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1273 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1274 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1276 fjx0 = _mm256_setzero_pd();
1277 fjy0 = _mm256_setzero_pd();
1278 fjz0 = _mm256_setzero_pd();
1279 fjx1 = _mm256_setzero_pd();
1280 fjy1 = _mm256_setzero_pd();
1281 fjz1 = _mm256_setzero_pd();
1282 fjx2 = _mm256_setzero_pd();
1283 fjy2 = _mm256_setzero_pd();
1284 fjz2 = _mm256_setzero_pd();
1286 /**************************
1287 * CALCULATE INTERACTIONS *
1288 **************************/
1290 r00 = _mm256_mul_pd(rsq00,rinv00);
1292 /* Calculate table index by multiplying r with table scale and truncate to integer */
1293 rt = _mm256_mul_pd(r00,vftabscale);
1294 vfitab = _mm256_cvttpd_epi32(rt);
1295 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1296 vfitab = _mm_slli_epi32(vfitab,3);
1298 /* COULOMB ELECTROSTATICS */
1299 velec = _mm256_mul_pd(qq00,rinv00);
1300 felec = _mm256_mul_pd(velec,rinvsq00);
1302 /* CUBIC SPLINE TABLE DISPERSION */
1303 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1304 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1305 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1306 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1307 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1308 Heps = _mm256_mul_pd(vfeps,H);
1309 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1310 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1311 fvdw6 = _mm256_mul_pd(c6_00,FF);
1313 /* CUBIC SPLINE TABLE REPULSION */
1314 vfitab = _mm_add_epi32(vfitab,ifour);
1315 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1316 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1317 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1318 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1319 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1320 Heps = _mm256_mul_pd(vfeps,H);
1321 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1322 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1323 fvdw12 = _mm256_mul_pd(c12_00,FF);
1324 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1326 fscal = _mm256_add_pd(felec,fvdw);
1328 /* Calculate temporary vectorial force */
1329 tx = _mm256_mul_pd(fscal,dx00);
1330 ty = _mm256_mul_pd(fscal,dy00);
1331 tz = _mm256_mul_pd(fscal,dz00);
1333 /* Update vectorial force */
1334 fix0 = _mm256_add_pd(fix0,tx);
1335 fiy0 = _mm256_add_pd(fiy0,ty);
1336 fiz0 = _mm256_add_pd(fiz0,tz);
1338 fjx0 = _mm256_add_pd(fjx0,tx);
1339 fjy0 = _mm256_add_pd(fjy0,ty);
1340 fjz0 = _mm256_add_pd(fjz0,tz);
1342 /**************************
1343 * CALCULATE INTERACTIONS *
1344 **************************/
1346 /* COULOMB ELECTROSTATICS */
1347 velec = _mm256_mul_pd(qq01,rinv01);
1348 felec = _mm256_mul_pd(velec,rinvsq01);
1352 /* Calculate temporary vectorial force */
1353 tx = _mm256_mul_pd(fscal,dx01);
1354 ty = _mm256_mul_pd(fscal,dy01);
1355 tz = _mm256_mul_pd(fscal,dz01);
1357 /* Update vectorial force */
1358 fix0 = _mm256_add_pd(fix0,tx);
1359 fiy0 = _mm256_add_pd(fiy0,ty);
1360 fiz0 = _mm256_add_pd(fiz0,tz);
1362 fjx1 = _mm256_add_pd(fjx1,tx);
1363 fjy1 = _mm256_add_pd(fjy1,ty);
1364 fjz1 = _mm256_add_pd(fjz1,tz);
1366 /**************************
1367 * CALCULATE INTERACTIONS *
1368 **************************/
1370 /* COULOMB ELECTROSTATICS */
1371 velec = _mm256_mul_pd(qq02,rinv02);
1372 felec = _mm256_mul_pd(velec,rinvsq02);
1376 /* Calculate temporary vectorial force */
1377 tx = _mm256_mul_pd(fscal,dx02);
1378 ty = _mm256_mul_pd(fscal,dy02);
1379 tz = _mm256_mul_pd(fscal,dz02);
1381 /* Update vectorial force */
1382 fix0 = _mm256_add_pd(fix0,tx);
1383 fiy0 = _mm256_add_pd(fiy0,ty);
1384 fiz0 = _mm256_add_pd(fiz0,tz);
1386 fjx2 = _mm256_add_pd(fjx2,tx);
1387 fjy2 = _mm256_add_pd(fjy2,ty);
1388 fjz2 = _mm256_add_pd(fjz2,tz);
1390 /**************************
1391 * CALCULATE INTERACTIONS *
1392 **************************/
1394 /* COULOMB ELECTROSTATICS */
1395 velec = _mm256_mul_pd(qq10,rinv10);
1396 felec = _mm256_mul_pd(velec,rinvsq10);
1400 /* Calculate temporary vectorial force */
1401 tx = _mm256_mul_pd(fscal,dx10);
1402 ty = _mm256_mul_pd(fscal,dy10);
1403 tz = _mm256_mul_pd(fscal,dz10);
1405 /* Update vectorial force */
1406 fix1 = _mm256_add_pd(fix1,tx);
1407 fiy1 = _mm256_add_pd(fiy1,ty);
1408 fiz1 = _mm256_add_pd(fiz1,tz);
1410 fjx0 = _mm256_add_pd(fjx0,tx);
1411 fjy0 = _mm256_add_pd(fjy0,ty);
1412 fjz0 = _mm256_add_pd(fjz0,tz);
1414 /**************************
1415 * CALCULATE INTERACTIONS *
1416 **************************/
1418 /* COULOMB ELECTROSTATICS */
1419 velec = _mm256_mul_pd(qq11,rinv11);
1420 felec = _mm256_mul_pd(velec,rinvsq11);
1424 /* Calculate temporary vectorial force */
1425 tx = _mm256_mul_pd(fscal,dx11);
1426 ty = _mm256_mul_pd(fscal,dy11);
1427 tz = _mm256_mul_pd(fscal,dz11);
1429 /* Update vectorial force */
1430 fix1 = _mm256_add_pd(fix1,tx);
1431 fiy1 = _mm256_add_pd(fiy1,ty);
1432 fiz1 = _mm256_add_pd(fiz1,tz);
1434 fjx1 = _mm256_add_pd(fjx1,tx);
1435 fjy1 = _mm256_add_pd(fjy1,ty);
1436 fjz1 = _mm256_add_pd(fjz1,tz);
1438 /**************************
1439 * CALCULATE INTERACTIONS *
1440 **************************/
1442 /* COULOMB ELECTROSTATICS */
1443 velec = _mm256_mul_pd(qq12,rinv12);
1444 felec = _mm256_mul_pd(velec,rinvsq12);
1448 /* Calculate temporary vectorial force */
1449 tx = _mm256_mul_pd(fscal,dx12);
1450 ty = _mm256_mul_pd(fscal,dy12);
1451 tz = _mm256_mul_pd(fscal,dz12);
1453 /* Update vectorial force */
1454 fix1 = _mm256_add_pd(fix1,tx);
1455 fiy1 = _mm256_add_pd(fiy1,ty);
1456 fiz1 = _mm256_add_pd(fiz1,tz);
1458 fjx2 = _mm256_add_pd(fjx2,tx);
1459 fjy2 = _mm256_add_pd(fjy2,ty);
1460 fjz2 = _mm256_add_pd(fjz2,tz);
1462 /**************************
1463 * CALCULATE INTERACTIONS *
1464 **************************/
1466 /* COULOMB ELECTROSTATICS */
1467 velec = _mm256_mul_pd(qq20,rinv20);
1468 felec = _mm256_mul_pd(velec,rinvsq20);
1472 /* Calculate temporary vectorial force */
1473 tx = _mm256_mul_pd(fscal,dx20);
1474 ty = _mm256_mul_pd(fscal,dy20);
1475 tz = _mm256_mul_pd(fscal,dz20);
1477 /* Update vectorial force */
1478 fix2 = _mm256_add_pd(fix2,tx);
1479 fiy2 = _mm256_add_pd(fiy2,ty);
1480 fiz2 = _mm256_add_pd(fiz2,tz);
1482 fjx0 = _mm256_add_pd(fjx0,tx);
1483 fjy0 = _mm256_add_pd(fjy0,ty);
1484 fjz0 = _mm256_add_pd(fjz0,tz);
1486 /**************************
1487 * CALCULATE INTERACTIONS *
1488 **************************/
1490 /* COULOMB ELECTROSTATICS */
1491 velec = _mm256_mul_pd(qq21,rinv21);
1492 felec = _mm256_mul_pd(velec,rinvsq21);
1496 /* Calculate temporary vectorial force */
1497 tx = _mm256_mul_pd(fscal,dx21);
1498 ty = _mm256_mul_pd(fscal,dy21);
1499 tz = _mm256_mul_pd(fscal,dz21);
1501 /* Update vectorial force */
1502 fix2 = _mm256_add_pd(fix2,tx);
1503 fiy2 = _mm256_add_pd(fiy2,ty);
1504 fiz2 = _mm256_add_pd(fiz2,tz);
1506 fjx1 = _mm256_add_pd(fjx1,tx);
1507 fjy1 = _mm256_add_pd(fjy1,ty);
1508 fjz1 = _mm256_add_pd(fjz1,tz);
1510 /**************************
1511 * CALCULATE INTERACTIONS *
1512 **************************/
1514 /* COULOMB ELECTROSTATICS */
1515 velec = _mm256_mul_pd(qq22,rinv22);
1516 felec = _mm256_mul_pd(velec,rinvsq22);
1520 /* Calculate temporary vectorial force */
1521 tx = _mm256_mul_pd(fscal,dx22);
1522 ty = _mm256_mul_pd(fscal,dy22);
1523 tz = _mm256_mul_pd(fscal,dz22);
1525 /* Update vectorial force */
1526 fix2 = _mm256_add_pd(fix2,tx);
1527 fiy2 = _mm256_add_pd(fiy2,ty);
1528 fiz2 = _mm256_add_pd(fiz2,tz);
1530 fjx2 = _mm256_add_pd(fjx2,tx);
1531 fjy2 = _mm256_add_pd(fjy2,ty);
1532 fjz2 = _mm256_add_pd(fjz2,tz);
1534 fjptrA = f+j_coord_offsetA;
1535 fjptrB = f+j_coord_offsetB;
1536 fjptrC = f+j_coord_offsetC;
1537 fjptrD = f+j_coord_offsetD;
1539 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1540 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1542 /* Inner loop uses 261 flops */
1545 if(jidx<j_index_end)
1548 /* Get j neighbor index, and coordinate index */
1549 jnrlistA = jjnr[jidx];
1550 jnrlistB = jjnr[jidx+1];
1551 jnrlistC = jjnr[jidx+2];
1552 jnrlistD = jjnr[jidx+3];
1553 /* Sign of each element will be negative for non-real atoms.
1554 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1555 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1557 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1559 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1560 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1561 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1563 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1564 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1565 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1566 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1567 j_coord_offsetA = DIM*jnrA;
1568 j_coord_offsetB = DIM*jnrB;
1569 j_coord_offsetC = DIM*jnrC;
1570 j_coord_offsetD = DIM*jnrD;
1572 /* load j atom coordinates */
1573 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1574 x+j_coord_offsetC,x+j_coord_offsetD,
1575 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1577 /* Calculate displacement vector */
1578 dx00 = _mm256_sub_pd(ix0,jx0);
1579 dy00 = _mm256_sub_pd(iy0,jy0);
1580 dz00 = _mm256_sub_pd(iz0,jz0);
1581 dx01 = _mm256_sub_pd(ix0,jx1);
1582 dy01 = _mm256_sub_pd(iy0,jy1);
1583 dz01 = _mm256_sub_pd(iz0,jz1);
1584 dx02 = _mm256_sub_pd(ix0,jx2);
1585 dy02 = _mm256_sub_pd(iy0,jy2);
1586 dz02 = _mm256_sub_pd(iz0,jz2);
1587 dx10 = _mm256_sub_pd(ix1,jx0);
1588 dy10 = _mm256_sub_pd(iy1,jy0);
1589 dz10 = _mm256_sub_pd(iz1,jz0);
1590 dx11 = _mm256_sub_pd(ix1,jx1);
1591 dy11 = _mm256_sub_pd(iy1,jy1);
1592 dz11 = _mm256_sub_pd(iz1,jz1);
1593 dx12 = _mm256_sub_pd(ix1,jx2);
1594 dy12 = _mm256_sub_pd(iy1,jy2);
1595 dz12 = _mm256_sub_pd(iz1,jz2);
1596 dx20 = _mm256_sub_pd(ix2,jx0);
1597 dy20 = _mm256_sub_pd(iy2,jy0);
1598 dz20 = _mm256_sub_pd(iz2,jz0);
1599 dx21 = _mm256_sub_pd(ix2,jx1);
1600 dy21 = _mm256_sub_pd(iy2,jy1);
1601 dz21 = _mm256_sub_pd(iz2,jz1);
1602 dx22 = _mm256_sub_pd(ix2,jx2);
1603 dy22 = _mm256_sub_pd(iy2,jy2);
1604 dz22 = _mm256_sub_pd(iz2,jz2);
1606 /* Calculate squared distance and things based on it */
1607 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1608 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1609 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1610 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1611 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1612 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1613 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1614 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1615 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1617 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1618 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1619 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1620 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1621 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1622 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1623 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1624 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1625 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1627 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1628 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1629 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1630 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1631 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1632 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1633 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1634 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1635 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1637 fjx0 = _mm256_setzero_pd();
1638 fjy0 = _mm256_setzero_pd();
1639 fjz0 = _mm256_setzero_pd();
1640 fjx1 = _mm256_setzero_pd();
1641 fjy1 = _mm256_setzero_pd();
1642 fjz1 = _mm256_setzero_pd();
1643 fjx2 = _mm256_setzero_pd();
1644 fjy2 = _mm256_setzero_pd();
1645 fjz2 = _mm256_setzero_pd();
1647 /**************************
1648 * CALCULATE INTERACTIONS *
1649 **************************/
1651 r00 = _mm256_mul_pd(rsq00,rinv00);
1652 r00 = _mm256_andnot_pd(dummy_mask,r00);
1654 /* Calculate table index by multiplying r with table scale and truncate to integer */
1655 rt = _mm256_mul_pd(r00,vftabscale);
1656 vfitab = _mm256_cvttpd_epi32(rt);
1657 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1658 vfitab = _mm_slli_epi32(vfitab,3);
1660 /* COULOMB ELECTROSTATICS */
1661 velec = _mm256_mul_pd(qq00,rinv00);
1662 felec = _mm256_mul_pd(velec,rinvsq00);
1664 /* CUBIC SPLINE TABLE DISPERSION */
1665 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1666 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1667 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1668 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1669 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1670 Heps = _mm256_mul_pd(vfeps,H);
1671 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1672 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1673 fvdw6 = _mm256_mul_pd(c6_00,FF);
1675 /* CUBIC SPLINE TABLE REPULSION */
1676 vfitab = _mm_add_epi32(vfitab,ifour);
1677 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1678 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1679 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1680 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1681 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1682 Heps = _mm256_mul_pd(vfeps,H);
1683 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1684 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1685 fvdw12 = _mm256_mul_pd(c12_00,FF);
1686 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1688 fscal = _mm256_add_pd(felec,fvdw);
1690 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1692 /* Calculate temporary vectorial force */
1693 tx = _mm256_mul_pd(fscal,dx00);
1694 ty = _mm256_mul_pd(fscal,dy00);
1695 tz = _mm256_mul_pd(fscal,dz00);
1697 /* Update vectorial force */
1698 fix0 = _mm256_add_pd(fix0,tx);
1699 fiy0 = _mm256_add_pd(fiy0,ty);
1700 fiz0 = _mm256_add_pd(fiz0,tz);
1702 fjx0 = _mm256_add_pd(fjx0,tx);
1703 fjy0 = _mm256_add_pd(fjy0,ty);
1704 fjz0 = _mm256_add_pd(fjz0,tz);
1706 /**************************
1707 * CALCULATE INTERACTIONS *
1708 **************************/
1710 /* COULOMB ELECTROSTATICS */
1711 velec = _mm256_mul_pd(qq01,rinv01);
1712 felec = _mm256_mul_pd(velec,rinvsq01);
1716 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1718 /* Calculate temporary vectorial force */
1719 tx = _mm256_mul_pd(fscal,dx01);
1720 ty = _mm256_mul_pd(fscal,dy01);
1721 tz = _mm256_mul_pd(fscal,dz01);
1723 /* Update vectorial force */
1724 fix0 = _mm256_add_pd(fix0,tx);
1725 fiy0 = _mm256_add_pd(fiy0,ty);
1726 fiz0 = _mm256_add_pd(fiz0,tz);
1728 fjx1 = _mm256_add_pd(fjx1,tx);
1729 fjy1 = _mm256_add_pd(fjy1,ty);
1730 fjz1 = _mm256_add_pd(fjz1,tz);
1732 /**************************
1733 * CALCULATE INTERACTIONS *
1734 **************************/
1736 /* COULOMB ELECTROSTATICS */
1737 velec = _mm256_mul_pd(qq02,rinv02);
1738 felec = _mm256_mul_pd(velec,rinvsq02);
1742 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1744 /* Calculate temporary vectorial force */
1745 tx = _mm256_mul_pd(fscal,dx02);
1746 ty = _mm256_mul_pd(fscal,dy02);
1747 tz = _mm256_mul_pd(fscal,dz02);
1749 /* Update vectorial force */
1750 fix0 = _mm256_add_pd(fix0,tx);
1751 fiy0 = _mm256_add_pd(fiy0,ty);
1752 fiz0 = _mm256_add_pd(fiz0,tz);
1754 fjx2 = _mm256_add_pd(fjx2,tx);
1755 fjy2 = _mm256_add_pd(fjy2,ty);
1756 fjz2 = _mm256_add_pd(fjz2,tz);
1758 /**************************
1759 * CALCULATE INTERACTIONS *
1760 **************************/
1762 /* COULOMB ELECTROSTATICS */
1763 velec = _mm256_mul_pd(qq10,rinv10);
1764 felec = _mm256_mul_pd(velec,rinvsq10);
1768 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1770 /* Calculate temporary vectorial force */
1771 tx = _mm256_mul_pd(fscal,dx10);
1772 ty = _mm256_mul_pd(fscal,dy10);
1773 tz = _mm256_mul_pd(fscal,dz10);
1775 /* Update vectorial force */
1776 fix1 = _mm256_add_pd(fix1,tx);
1777 fiy1 = _mm256_add_pd(fiy1,ty);
1778 fiz1 = _mm256_add_pd(fiz1,tz);
1780 fjx0 = _mm256_add_pd(fjx0,tx);
1781 fjy0 = _mm256_add_pd(fjy0,ty);
1782 fjz0 = _mm256_add_pd(fjz0,tz);
1784 /**************************
1785 * CALCULATE INTERACTIONS *
1786 **************************/
1788 /* COULOMB ELECTROSTATICS */
1789 velec = _mm256_mul_pd(qq11,rinv11);
1790 felec = _mm256_mul_pd(velec,rinvsq11);
1794 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1796 /* Calculate temporary vectorial force */
1797 tx = _mm256_mul_pd(fscal,dx11);
1798 ty = _mm256_mul_pd(fscal,dy11);
1799 tz = _mm256_mul_pd(fscal,dz11);
1801 /* Update vectorial force */
1802 fix1 = _mm256_add_pd(fix1,tx);
1803 fiy1 = _mm256_add_pd(fiy1,ty);
1804 fiz1 = _mm256_add_pd(fiz1,tz);
1806 fjx1 = _mm256_add_pd(fjx1,tx);
1807 fjy1 = _mm256_add_pd(fjy1,ty);
1808 fjz1 = _mm256_add_pd(fjz1,tz);
1810 /**************************
1811 * CALCULATE INTERACTIONS *
1812 **************************/
1814 /* COULOMB ELECTROSTATICS */
1815 velec = _mm256_mul_pd(qq12,rinv12);
1816 felec = _mm256_mul_pd(velec,rinvsq12);
1820 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1822 /* Calculate temporary vectorial force */
1823 tx = _mm256_mul_pd(fscal,dx12);
1824 ty = _mm256_mul_pd(fscal,dy12);
1825 tz = _mm256_mul_pd(fscal,dz12);
1827 /* Update vectorial force */
1828 fix1 = _mm256_add_pd(fix1,tx);
1829 fiy1 = _mm256_add_pd(fiy1,ty);
1830 fiz1 = _mm256_add_pd(fiz1,tz);
1832 fjx2 = _mm256_add_pd(fjx2,tx);
1833 fjy2 = _mm256_add_pd(fjy2,ty);
1834 fjz2 = _mm256_add_pd(fjz2,tz);
1836 /**************************
1837 * CALCULATE INTERACTIONS *
1838 **************************/
1840 /* COULOMB ELECTROSTATICS */
1841 velec = _mm256_mul_pd(qq20,rinv20);
1842 felec = _mm256_mul_pd(velec,rinvsq20);
1846 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1848 /* Calculate temporary vectorial force */
1849 tx = _mm256_mul_pd(fscal,dx20);
1850 ty = _mm256_mul_pd(fscal,dy20);
1851 tz = _mm256_mul_pd(fscal,dz20);
1853 /* Update vectorial force */
1854 fix2 = _mm256_add_pd(fix2,tx);
1855 fiy2 = _mm256_add_pd(fiy2,ty);
1856 fiz2 = _mm256_add_pd(fiz2,tz);
1858 fjx0 = _mm256_add_pd(fjx0,tx);
1859 fjy0 = _mm256_add_pd(fjy0,ty);
1860 fjz0 = _mm256_add_pd(fjz0,tz);
1862 /**************************
1863 * CALCULATE INTERACTIONS *
1864 **************************/
1866 /* COULOMB ELECTROSTATICS */
1867 velec = _mm256_mul_pd(qq21,rinv21);
1868 felec = _mm256_mul_pd(velec,rinvsq21);
1872 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1874 /* Calculate temporary vectorial force */
1875 tx = _mm256_mul_pd(fscal,dx21);
1876 ty = _mm256_mul_pd(fscal,dy21);
1877 tz = _mm256_mul_pd(fscal,dz21);
1879 /* Update vectorial force */
1880 fix2 = _mm256_add_pd(fix2,tx);
1881 fiy2 = _mm256_add_pd(fiy2,ty);
1882 fiz2 = _mm256_add_pd(fiz2,tz);
1884 fjx1 = _mm256_add_pd(fjx1,tx);
1885 fjy1 = _mm256_add_pd(fjy1,ty);
1886 fjz1 = _mm256_add_pd(fjz1,tz);
1888 /**************************
1889 * CALCULATE INTERACTIONS *
1890 **************************/
1892 /* COULOMB ELECTROSTATICS */
1893 velec = _mm256_mul_pd(qq22,rinv22);
1894 felec = _mm256_mul_pd(velec,rinvsq22);
1898 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1900 /* Calculate temporary vectorial force */
1901 tx = _mm256_mul_pd(fscal,dx22);
1902 ty = _mm256_mul_pd(fscal,dy22);
1903 tz = _mm256_mul_pd(fscal,dz22);
1905 /* Update vectorial force */
1906 fix2 = _mm256_add_pd(fix2,tx);
1907 fiy2 = _mm256_add_pd(fiy2,ty);
1908 fiz2 = _mm256_add_pd(fiz2,tz);
1910 fjx2 = _mm256_add_pd(fjx2,tx);
1911 fjy2 = _mm256_add_pd(fjy2,ty);
1912 fjz2 = _mm256_add_pd(fjz2,tz);
1914 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1915 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1916 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1917 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1919 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1920 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1922 /* Inner loop uses 262 flops */
1925 /* End of innermost loop */
1927 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1928 f+i_coord_offset,fshift+i_shift_offset);
1930 /* Increment number of inner iterations */
1931 inneriter += j_index_end - j_index_start;
1933 /* Outer loop uses 18 flops */
1936 /* Increment number of outer iterations */
1939 /* Update outer/inner flops */
1941 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*262);