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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_avx_256_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_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_unused * 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 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
95 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
96 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
97 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
98 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
100 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
101 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
102 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
105 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
110 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
113 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
114 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
116 __m128i ifour = _mm_set1_epi32(4);
117 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
119 __m256d dummy_mask,cutoff_mask;
120 __m128 tmpmask0,tmpmask1;
121 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
122 __m256d one = _mm256_set1_pd(1.0);
123 __m256d two = _mm256_set1_pd(2.0);
129 jindex = nlist->jindex;
131 shiftidx = nlist->shift;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm256_set1_pd(fr->epsfac);
136 charge = mdatoms->chargeA;
137 nvdwtype = fr->ntype;
139 vdwtype = mdatoms->typeA;
141 vftab = kernel_data->table_vdw->data;
142 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
144 /* Setup water-specific parameters */
145 inr = nlist->iinr[0];
146 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
147 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
148 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
149 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
151 jq0 = _mm256_set1_pd(charge[inr+0]);
152 jq1 = _mm256_set1_pd(charge[inr+1]);
153 jq2 = _mm256_set1_pd(charge[inr+2]);
154 vdwjidx0A = 2*vdwtype[inr+0];
155 qq00 = _mm256_mul_pd(iq0,jq0);
156 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
157 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
158 qq01 = _mm256_mul_pd(iq0,jq1);
159 qq02 = _mm256_mul_pd(iq0,jq2);
160 qq10 = _mm256_mul_pd(iq1,jq0);
161 qq11 = _mm256_mul_pd(iq1,jq1);
162 qq12 = _mm256_mul_pd(iq1,jq2);
163 qq20 = _mm256_mul_pd(iq2,jq0);
164 qq21 = _mm256_mul_pd(iq2,jq1);
165 qq22 = _mm256_mul_pd(iq2,jq2);
167 /* Avoid stupid compiler warnings */
168 jnrA = jnrB = jnrC = jnrD = 0;
177 for(iidx=0;iidx<4*DIM;iidx++)
182 /* Start outer loop over neighborlists */
183 for(iidx=0; iidx<nri; iidx++)
185 /* Load shift vector for this list */
186 i_shift_offset = DIM*shiftidx[iidx];
188 /* Load limits for loop over neighbors */
189 j_index_start = jindex[iidx];
190 j_index_end = jindex[iidx+1];
192 /* Get outer coordinate index */
194 i_coord_offset = DIM*inr;
196 /* Load i particle coords and add shift vector */
197 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
198 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
200 fix0 = _mm256_setzero_pd();
201 fiy0 = _mm256_setzero_pd();
202 fiz0 = _mm256_setzero_pd();
203 fix1 = _mm256_setzero_pd();
204 fiy1 = _mm256_setzero_pd();
205 fiz1 = _mm256_setzero_pd();
206 fix2 = _mm256_setzero_pd();
207 fiy2 = _mm256_setzero_pd();
208 fiz2 = _mm256_setzero_pd();
210 /* Reset potential sums */
211 velecsum = _mm256_setzero_pd();
212 vvdwsum = _mm256_setzero_pd();
214 /* Start inner kernel loop */
215 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
218 /* Get j neighbor index, and coordinate index */
223 j_coord_offsetA = DIM*jnrA;
224 j_coord_offsetB = DIM*jnrB;
225 j_coord_offsetC = DIM*jnrC;
226 j_coord_offsetD = DIM*jnrD;
228 /* load j atom coordinates */
229 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
230 x+j_coord_offsetC,x+j_coord_offsetD,
231 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
233 /* Calculate displacement vector */
234 dx00 = _mm256_sub_pd(ix0,jx0);
235 dy00 = _mm256_sub_pd(iy0,jy0);
236 dz00 = _mm256_sub_pd(iz0,jz0);
237 dx01 = _mm256_sub_pd(ix0,jx1);
238 dy01 = _mm256_sub_pd(iy0,jy1);
239 dz01 = _mm256_sub_pd(iz0,jz1);
240 dx02 = _mm256_sub_pd(ix0,jx2);
241 dy02 = _mm256_sub_pd(iy0,jy2);
242 dz02 = _mm256_sub_pd(iz0,jz2);
243 dx10 = _mm256_sub_pd(ix1,jx0);
244 dy10 = _mm256_sub_pd(iy1,jy0);
245 dz10 = _mm256_sub_pd(iz1,jz0);
246 dx11 = _mm256_sub_pd(ix1,jx1);
247 dy11 = _mm256_sub_pd(iy1,jy1);
248 dz11 = _mm256_sub_pd(iz1,jz1);
249 dx12 = _mm256_sub_pd(ix1,jx2);
250 dy12 = _mm256_sub_pd(iy1,jy2);
251 dz12 = _mm256_sub_pd(iz1,jz2);
252 dx20 = _mm256_sub_pd(ix2,jx0);
253 dy20 = _mm256_sub_pd(iy2,jy0);
254 dz20 = _mm256_sub_pd(iz2,jz0);
255 dx21 = _mm256_sub_pd(ix2,jx1);
256 dy21 = _mm256_sub_pd(iy2,jy1);
257 dz21 = _mm256_sub_pd(iz2,jz1);
258 dx22 = _mm256_sub_pd(ix2,jx2);
259 dy22 = _mm256_sub_pd(iy2,jy2);
260 dz22 = _mm256_sub_pd(iz2,jz2);
262 /* Calculate squared distance and things based on it */
263 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
264 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
265 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
266 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
267 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
268 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
269 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
270 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
271 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
273 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
274 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
275 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
276 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
277 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
278 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
279 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
280 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
281 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
283 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
284 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
285 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
286 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
287 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
288 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
289 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
290 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
291 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
293 fjx0 = _mm256_setzero_pd();
294 fjy0 = _mm256_setzero_pd();
295 fjz0 = _mm256_setzero_pd();
296 fjx1 = _mm256_setzero_pd();
297 fjy1 = _mm256_setzero_pd();
298 fjz1 = _mm256_setzero_pd();
299 fjx2 = _mm256_setzero_pd();
300 fjy2 = _mm256_setzero_pd();
301 fjz2 = _mm256_setzero_pd();
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
307 r00 = _mm256_mul_pd(rsq00,rinv00);
309 /* Calculate table index by multiplying r with table scale and truncate to integer */
310 rt = _mm256_mul_pd(r00,vftabscale);
311 vfitab = _mm256_cvttpd_epi32(rt);
312 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
313 vfitab = _mm_slli_epi32(vfitab,3);
315 /* COULOMB ELECTROSTATICS */
316 velec = _mm256_mul_pd(qq00,rinv00);
317 felec = _mm256_mul_pd(velec,rinvsq00);
319 /* CUBIC SPLINE TABLE DISPERSION */
320 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
321 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
322 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
323 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
324 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
325 Heps = _mm256_mul_pd(vfeps,H);
326 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
327 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
328 vvdw6 = _mm256_mul_pd(c6_00,VV);
329 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
330 fvdw6 = _mm256_mul_pd(c6_00,FF);
332 /* CUBIC SPLINE TABLE REPULSION */
333 vfitab = _mm_add_epi32(vfitab,ifour);
334 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
335 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
336 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
337 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
338 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
339 Heps = _mm256_mul_pd(vfeps,H);
340 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
341 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
342 vvdw12 = _mm256_mul_pd(c12_00,VV);
343 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
344 fvdw12 = _mm256_mul_pd(c12_00,FF);
345 vvdw = _mm256_add_pd(vvdw12,vvdw6);
346 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velecsum = _mm256_add_pd(velecsum,velec);
350 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
352 fscal = _mm256_add_pd(felec,fvdw);
354 /* Calculate temporary vectorial force */
355 tx = _mm256_mul_pd(fscal,dx00);
356 ty = _mm256_mul_pd(fscal,dy00);
357 tz = _mm256_mul_pd(fscal,dz00);
359 /* Update vectorial force */
360 fix0 = _mm256_add_pd(fix0,tx);
361 fiy0 = _mm256_add_pd(fiy0,ty);
362 fiz0 = _mm256_add_pd(fiz0,tz);
364 fjx0 = _mm256_add_pd(fjx0,tx);
365 fjy0 = _mm256_add_pd(fjy0,ty);
366 fjz0 = _mm256_add_pd(fjz0,tz);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 /* COULOMB ELECTROSTATICS */
373 velec = _mm256_mul_pd(qq01,rinv01);
374 felec = _mm256_mul_pd(velec,rinvsq01);
376 /* Update potential sum for this i atom from the interaction with this j atom. */
377 velecsum = _mm256_add_pd(velecsum,velec);
381 /* Calculate temporary vectorial force */
382 tx = _mm256_mul_pd(fscal,dx01);
383 ty = _mm256_mul_pd(fscal,dy01);
384 tz = _mm256_mul_pd(fscal,dz01);
386 /* Update vectorial force */
387 fix0 = _mm256_add_pd(fix0,tx);
388 fiy0 = _mm256_add_pd(fiy0,ty);
389 fiz0 = _mm256_add_pd(fiz0,tz);
391 fjx1 = _mm256_add_pd(fjx1,tx);
392 fjy1 = _mm256_add_pd(fjy1,ty);
393 fjz1 = _mm256_add_pd(fjz1,tz);
395 /**************************
396 * CALCULATE INTERACTIONS *
397 **************************/
399 /* COULOMB ELECTROSTATICS */
400 velec = _mm256_mul_pd(qq02,rinv02);
401 felec = _mm256_mul_pd(velec,rinvsq02);
403 /* Update potential sum for this i atom from the interaction with this j atom. */
404 velecsum = _mm256_add_pd(velecsum,velec);
408 /* Calculate temporary vectorial force */
409 tx = _mm256_mul_pd(fscal,dx02);
410 ty = _mm256_mul_pd(fscal,dy02);
411 tz = _mm256_mul_pd(fscal,dz02);
413 /* Update vectorial force */
414 fix0 = _mm256_add_pd(fix0,tx);
415 fiy0 = _mm256_add_pd(fiy0,ty);
416 fiz0 = _mm256_add_pd(fiz0,tz);
418 fjx2 = _mm256_add_pd(fjx2,tx);
419 fjy2 = _mm256_add_pd(fjy2,ty);
420 fjz2 = _mm256_add_pd(fjz2,tz);
422 /**************************
423 * CALCULATE INTERACTIONS *
424 **************************/
426 /* COULOMB ELECTROSTATICS */
427 velec = _mm256_mul_pd(qq10,rinv10);
428 felec = _mm256_mul_pd(velec,rinvsq10);
430 /* Update potential sum for this i atom from the interaction with this j atom. */
431 velecsum = _mm256_add_pd(velecsum,velec);
435 /* Calculate temporary vectorial force */
436 tx = _mm256_mul_pd(fscal,dx10);
437 ty = _mm256_mul_pd(fscal,dy10);
438 tz = _mm256_mul_pd(fscal,dz10);
440 /* Update vectorial force */
441 fix1 = _mm256_add_pd(fix1,tx);
442 fiy1 = _mm256_add_pd(fiy1,ty);
443 fiz1 = _mm256_add_pd(fiz1,tz);
445 fjx0 = _mm256_add_pd(fjx0,tx);
446 fjy0 = _mm256_add_pd(fjy0,ty);
447 fjz0 = _mm256_add_pd(fjz0,tz);
449 /**************************
450 * CALCULATE INTERACTIONS *
451 **************************/
453 /* COULOMB ELECTROSTATICS */
454 velec = _mm256_mul_pd(qq11,rinv11);
455 felec = _mm256_mul_pd(velec,rinvsq11);
457 /* Update potential sum for this i atom from the interaction with this j atom. */
458 velecsum = _mm256_add_pd(velecsum,velec);
462 /* Calculate temporary vectorial force */
463 tx = _mm256_mul_pd(fscal,dx11);
464 ty = _mm256_mul_pd(fscal,dy11);
465 tz = _mm256_mul_pd(fscal,dz11);
467 /* Update vectorial force */
468 fix1 = _mm256_add_pd(fix1,tx);
469 fiy1 = _mm256_add_pd(fiy1,ty);
470 fiz1 = _mm256_add_pd(fiz1,tz);
472 fjx1 = _mm256_add_pd(fjx1,tx);
473 fjy1 = _mm256_add_pd(fjy1,ty);
474 fjz1 = _mm256_add_pd(fjz1,tz);
476 /**************************
477 * CALCULATE INTERACTIONS *
478 **************************/
480 /* COULOMB ELECTROSTATICS */
481 velec = _mm256_mul_pd(qq12,rinv12);
482 felec = _mm256_mul_pd(velec,rinvsq12);
484 /* Update potential sum for this i atom from the interaction with this j atom. */
485 velecsum = _mm256_add_pd(velecsum,velec);
489 /* Calculate temporary vectorial force */
490 tx = _mm256_mul_pd(fscal,dx12);
491 ty = _mm256_mul_pd(fscal,dy12);
492 tz = _mm256_mul_pd(fscal,dz12);
494 /* Update vectorial force */
495 fix1 = _mm256_add_pd(fix1,tx);
496 fiy1 = _mm256_add_pd(fiy1,ty);
497 fiz1 = _mm256_add_pd(fiz1,tz);
499 fjx2 = _mm256_add_pd(fjx2,tx);
500 fjy2 = _mm256_add_pd(fjy2,ty);
501 fjz2 = _mm256_add_pd(fjz2,tz);
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 /* COULOMB ELECTROSTATICS */
508 velec = _mm256_mul_pd(qq20,rinv20);
509 felec = _mm256_mul_pd(velec,rinvsq20);
511 /* Update potential sum for this i atom from the interaction with this j atom. */
512 velecsum = _mm256_add_pd(velecsum,velec);
516 /* Calculate temporary vectorial force */
517 tx = _mm256_mul_pd(fscal,dx20);
518 ty = _mm256_mul_pd(fscal,dy20);
519 tz = _mm256_mul_pd(fscal,dz20);
521 /* Update vectorial force */
522 fix2 = _mm256_add_pd(fix2,tx);
523 fiy2 = _mm256_add_pd(fiy2,ty);
524 fiz2 = _mm256_add_pd(fiz2,tz);
526 fjx0 = _mm256_add_pd(fjx0,tx);
527 fjy0 = _mm256_add_pd(fjy0,ty);
528 fjz0 = _mm256_add_pd(fjz0,tz);
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 /* COULOMB ELECTROSTATICS */
535 velec = _mm256_mul_pd(qq21,rinv21);
536 felec = _mm256_mul_pd(velec,rinvsq21);
538 /* Update potential sum for this i atom from the interaction with this j atom. */
539 velecsum = _mm256_add_pd(velecsum,velec);
543 /* Calculate temporary vectorial force */
544 tx = _mm256_mul_pd(fscal,dx21);
545 ty = _mm256_mul_pd(fscal,dy21);
546 tz = _mm256_mul_pd(fscal,dz21);
548 /* Update vectorial force */
549 fix2 = _mm256_add_pd(fix2,tx);
550 fiy2 = _mm256_add_pd(fiy2,ty);
551 fiz2 = _mm256_add_pd(fiz2,tz);
553 fjx1 = _mm256_add_pd(fjx1,tx);
554 fjy1 = _mm256_add_pd(fjy1,ty);
555 fjz1 = _mm256_add_pd(fjz1,tz);
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 /* COULOMB ELECTROSTATICS */
562 velec = _mm256_mul_pd(qq22,rinv22);
563 felec = _mm256_mul_pd(velec,rinvsq22);
565 /* Update potential sum for this i atom from the interaction with this j atom. */
566 velecsum = _mm256_add_pd(velecsum,velec);
570 /* Calculate temporary vectorial force */
571 tx = _mm256_mul_pd(fscal,dx22);
572 ty = _mm256_mul_pd(fscal,dy22);
573 tz = _mm256_mul_pd(fscal,dz22);
575 /* Update vectorial force */
576 fix2 = _mm256_add_pd(fix2,tx);
577 fiy2 = _mm256_add_pd(fiy2,ty);
578 fiz2 = _mm256_add_pd(fiz2,tz);
580 fjx2 = _mm256_add_pd(fjx2,tx);
581 fjy2 = _mm256_add_pd(fjy2,ty);
582 fjz2 = _mm256_add_pd(fjz2,tz);
584 fjptrA = f+j_coord_offsetA;
585 fjptrB = f+j_coord_offsetB;
586 fjptrC = f+j_coord_offsetC;
587 fjptrD = f+j_coord_offsetD;
589 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
590 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
592 /* Inner loop uses 278 flops */
598 /* Get j neighbor index, and coordinate index */
599 jnrlistA = jjnr[jidx];
600 jnrlistB = jjnr[jidx+1];
601 jnrlistC = jjnr[jidx+2];
602 jnrlistD = jjnr[jidx+3];
603 /* Sign of each element will be negative for non-real atoms.
604 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
605 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
607 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
609 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
610 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
611 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
613 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
614 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
615 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
616 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
617 j_coord_offsetA = DIM*jnrA;
618 j_coord_offsetB = DIM*jnrB;
619 j_coord_offsetC = DIM*jnrC;
620 j_coord_offsetD = DIM*jnrD;
622 /* load j atom coordinates */
623 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
624 x+j_coord_offsetC,x+j_coord_offsetD,
625 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
627 /* Calculate displacement vector */
628 dx00 = _mm256_sub_pd(ix0,jx0);
629 dy00 = _mm256_sub_pd(iy0,jy0);
630 dz00 = _mm256_sub_pd(iz0,jz0);
631 dx01 = _mm256_sub_pd(ix0,jx1);
632 dy01 = _mm256_sub_pd(iy0,jy1);
633 dz01 = _mm256_sub_pd(iz0,jz1);
634 dx02 = _mm256_sub_pd(ix0,jx2);
635 dy02 = _mm256_sub_pd(iy0,jy2);
636 dz02 = _mm256_sub_pd(iz0,jz2);
637 dx10 = _mm256_sub_pd(ix1,jx0);
638 dy10 = _mm256_sub_pd(iy1,jy0);
639 dz10 = _mm256_sub_pd(iz1,jz0);
640 dx11 = _mm256_sub_pd(ix1,jx1);
641 dy11 = _mm256_sub_pd(iy1,jy1);
642 dz11 = _mm256_sub_pd(iz1,jz1);
643 dx12 = _mm256_sub_pd(ix1,jx2);
644 dy12 = _mm256_sub_pd(iy1,jy2);
645 dz12 = _mm256_sub_pd(iz1,jz2);
646 dx20 = _mm256_sub_pd(ix2,jx0);
647 dy20 = _mm256_sub_pd(iy2,jy0);
648 dz20 = _mm256_sub_pd(iz2,jz0);
649 dx21 = _mm256_sub_pd(ix2,jx1);
650 dy21 = _mm256_sub_pd(iy2,jy1);
651 dz21 = _mm256_sub_pd(iz2,jz1);
652 dx22 = _mm256_sub_pd(ix2,jx2);
653 dy22 = _mm256_sub_pd(iy2,jy2);
654 dz22 = _mm256_sub_pd(iz2,jz2);
656 /* Calculate squared distance and things based on it */
657 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
658 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
659 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
660 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
661 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
662 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
663 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
664 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
665 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
667 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
668 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
669 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
670 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
671 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
672 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
673 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
674 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
675 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
677 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
678 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
679 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
680 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
681 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
682 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
683 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
684 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
685 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
687 fjx0 = _mm256_setzero_pd();
688 fjy0 = _mm256_setzero_pd();
689 fjz0 = _mm256_setzero_pd();
690 fjx1 = _mm256_setzero_pd();
691 fjy1 = _mm256_setzero_pd();
692 fjz1 = _mm256_setzero_pd();
693 fjx2 = _mm256_setzero_pd();
694 fjy2 = _mm256_setzero_pd();
695 fjz2 = _mm256_setzero_pd();
697 /**************************
698 * CALCULATE INTERACTIONS *
699 **************************/
701 r00 = _mm256_mul_pd(rsq00,rinv00);
702 r00 = _mm256_andnot_pd(dummy_mask,r00);
704 /* Calculate table index by multiplying r with table scale and truncate to integer */
705 rt = _mm256_mul_pd(r00,vftabscale);
706 vfitab = _mm256_cvttpd_epi32(rt);
707 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
708 vfitab = _mm_slli_epi32(vfitab,3);
710 /* COULOMB ELECTROSTATICS */
711 velec = _mm256_mul_pd(qq00,rinv00);
712 felec = _mm256_mul_pd(velec,rinvsq00);
714 /* CUBIC SPLINE TABLE DISPERSION */
715 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
716 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
717 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
718 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
719 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
720 Heps = _mm256_mul_pd(vfeps,H);
721 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
722 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
723 vvdw6 = _mm256_mul_pd(c6_00,VV);
724 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
725 fvdw6 = _mm256_mul_pd(c6_00,FF);
727 /* CUBIC SPLINE TABLE REPULSION */
728 vfitab = _mm_add_epi32(vfitab,ifour);
729 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
730 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
731 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
732 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
733 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
734 Heps = _mm256_mul_pd(vfeps,H);
735 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
736 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
737 vvdw12 = _mm256_mul_pd(c12_00,VV);
738 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
739 fvdw12 = _mm256_mul_pd(c12_00,FF);
740 vvdw = _mm256_add_pd(vvdw12,vvdw6);
741 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
743 /* Update potential sum for this i atom from the interaction with this j atom. */
744 velec = _mm256_andnot_pd(dummy_mask,velec);
745 velecsum = _mm256_add_pd(velecsum,velec);
746 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
747 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
749 fscal = _mm256_add_pd(felec,fvdw);
751 fscal = _mm256_andnot_pd(dummy_mask,fscal);
753 /* Calculate temporary vectorial force */
754 tx = _mm256_mul_pd(fscal,dx00);
755 ty = _mm256_mul_pd(fscal,dy00);
756 tz = _mm256_mul_pd(fscal,dz00);
758 /* Update vectorial force */
759 fix0 = _mm256_add_pd(fix0,tx);
760 fiy0 = _mm256_add_pd(fiy0,ty);
761 fiz0 = _mm256_add_pd(fiz0,tz);
763 fjx0 = _mm256_add_pd(fjx0,tx);
764 fjy0 = _mm256_add_pd(fjy0,ty);
765 fjz0 = _mm256_add_pd(fjz0,tz);
767 /**************************
768 * CALCULATE INTERACTIONS *
769 **************************/
771 /* COULOMB ELECTROSTATICS */
772 velec = _mm256_mul_pd(qq01,rinv01);
773 felec = _mm256_mul_pd(velec,rinvsq01);
775 /* Update potential sum for this i atom from the interaction with this j atom. */
776 velec = _mm256_andnot_pd(dummy_mask,velec);
777 velecsum = _mm256_add_pd(velecsum,velec);
781 fscal = _mm256_andnot_pd(dummy_mask,fscal);
783 /* Calculate temporary vectorial force */
784 tx = _mm256_mul_pd(fscal,dx01);
785 ty = _mm256_mul_pd(fscal,dy01);
786 tz = _mm256_mul_pd(fscal,dz01);
788 /* Update vectorial force */
789 fix0 = _mm256_add_pd(fix0,tx);
790 fiy0 = _mm256_add_pd(fiy0,ty);
791 fiz0 = _mm256_add_pd(fiz0,tz);
793 fjx1 = _mm256_add_pd(fjx1,tx);
794 fjy1 = _mm256_add_pd(fjy1,ty);
795 fjz1 = _mm256_add_pd(fjz1,tz);
797 /**************************
798 * CALCULATE INTERACTIONS *
799 **************************/
801 /* COULOMB ELECTROSTATICS */
802 velec = _mm256_mul_pd(qq02,rinv02);
803 felec = _mm256_mul_pd(velec,rinvsq02);
805 /* Update potential sum for this i atom from the interaction with this j atom. */
806 velec = _mm256_andnot_pd(dummy_mask,velec);
807 velecsum = _mm256_add_pd(velecsum,velec);
811 fscal = _mm256_andnot_pd(dummy_mask,fscal);
813 /* Calculate temporary vectorial force */
814 tx = _mm256_mul_pd(fscal,dx02);
815 ty = _mm256_mul_pd(fscal,dy02);
816 tz = _mm256_mul_pd(fscal,dz02);
818 /* Update vectorial force */
819 fix0 = _mm256_add_pd(fix0,tx);
820 fiy0 = _mm256_add_pd(fiy0,ty);
821 fiz0 = _mm256_add_pd(fiz0,tz);
823 fjx2 = _mm256_add_pd(fjx2,tx);
824 fjy2 = _mm256_add_pd(fjy2,ty);
825 fjz2 = _mm256_add_pd(fjz2,tz);
827 /**************************
828 * CALCULATE INTERACTIONS *
829 **************************/
831 /* COULOMB ELECTROSTATICS */
832 velec = _mm256_mul_pd(qq10,rinv10);
833 felec = _mm256_mul_pd(velec,rinvsq10);
835 /* Update potential sum for this i atom from the interaction with this j atom. */
836 velec = _mm256_andnot_pd(dummy_mask,velec);
837 velecsum = _mm256_add_pd(velecsum,velec);
841 fscal = _mm256_andnot_pd(dummy_mask,fscal);
843 /* Calculate temporary vectorial force */
844 tx = _mm256_mul_pd(fscal,dx10);
845 ty = _mm256_mul_pd(fscal,dy10);
846 tz = _mm256_mul_pd(fscal,dz10);
848 /* Update vectorial force */
849 fix1 = _mm256_add_pd(fix1,tx);
850 fiy1 = _mm256_add_pd(fiy1,ty);
851 fiz1 = _mm256_add_pd(fiz1,tz);
853 fjx0 = _mm256_add_pd(fjx0,tx);
854 fjy0 = _mm256_add_pd(fjy0,ty);
855 fjz0 = _mm256_add_pd(fjz0,tz);
857 /**************************
858 * CALCULATE INTERACTIONS *
859 **************************/
861 /* COULOMB ELECTROSTATICS */
862 velec = _mm256_mul_pd(qq11,rinv11);
863 felec = _mm256_mul_pd(velec,rinvsq11);
865 /* Update potential sum for this i atom from the interaction with this j atom. */
866 velec = _mm256_andnot_pd(dummy_mask,velec);
867 velecsum = _mm256_add_pd(velecsum,velec);
871 fscal = _mm256_andnot_pd(dummy_mask,fscal);
873 /* Calculate temporary vectorial force */
874 tx = _mm256_mul_pd(fscal,dx11);
875 ty = _mm256_mul_pd(fscal,dy11);
876 tz = _mm256_mul_pd(fscal,dz11);
878 /* Update vectorial force */
879 fix1 = _mm256_add_pd(fix1,tx);
880 fiy1 = _mm256_add_pd(fiy1,ty);
881 fiz1 = _mm256_add_pd(fiz1,tz);
883 fjx1 = _mm256_add_pd(fjx1,tx);
884 fjy1 = _mm256_add_pd(fjy1,ty);
885 fjz1 = _mm256_add_pd(fjz1,tz);
887 /**************************
888 * CALCULATE INTERACTIONS *
889 **************************/
891 /* COULOMB ELECTROSTATICS */
892 velec = _mm256_mul_pd(qq12,rinv12);
893 felec = _mm256_mul_pd(velec,rinvsq12);
895 /* Update potential sum for this i atom from the interaction with this j atom. */
896 velec = _mm256_andnot_pd(dummy_mask,velec);
897 velecsum = _mm256_add_pd(velecsum,velec);
901 fscal = _mm256_andnot_pd(dummy_mask,fscal);
903 /* Calculate temporary vectorial force */
904 tx = _mm256_mul_pd(fscal,dx12);
905 ty = _mm256_mul_pd(fscal,dy12);
906 tz = _mm256_mul_pd(fscal,dz12);
908 /* Update vectorial force */
909 fix1 = _mm256_add_pd(fix1,tx);
910 fiy1 = _mm256_add_pd(fiy1,ty);
911 fiz1 = _mm256_add_pd(fiz1,tz);
913 fjx2 = _mm256_add_pd(fjx2,tx);
914 fjy2 = _mm256_add_pd(fjy2,ty);
915 fjz2 = _mm256_add_pd(fjz2,tz);
917 /**************************
918 * CALCULATE INTERACTIONS *
919 **************************/
921 /* COULOMB ELECTROSTATICS */
922 velec = _mm256_mul_pd(qq20,rinv20);
923 felec = _mm256_mul_pd(velec,rinvsq20);
925 /* Update potential sum for this i atom from the interaction with this j atom. */
926 velec = _mm256_andnot_pd(dummy_mask,velec);
927 velecsum = _mm256_add_pd(velecsum,velec);
931 fscal = _mm256_andnot_pd(dummy_mask,fscal);
933 /* Calculate temporary vectorial force */
934 tx = _mm256_mul_pd(fscal,dx20);
935 ty = _mm256_mul_pd(fscal,dy20);
936 tz = _mm256_mul_pd(fscal,dz20);
938 /* Update vectorial force */
939 fix2 = _mm256_add_pd(fix2,tx);
940 fiy2 = _mm256_add_pd(fiy2,ty);
941 fiz2 = _mm256_add_pd(fiz2,tz);
943 fjx0 = _mm256_add_pd(fjx0,tx);
944 fjy0 = _mm256_add_pd(fjy0,ty);
945 fjz0 = _mm256_add_pd(fjz0,tz);
947 /**************************
948 * CALCULATE INTERACTIONS *
949 **************************/
951 /* COULOMB ELECTROSTATICS */
952 velec = _mm256_mul_pd(qq21,rinv21);
953 felec = _mm256_mul_pd(velec,rinvsq21);
955 /* Update potential sum for this i atom from the interaction with this j atom. */
956 velec = _mm256_andnot_pd(dummy_mask,velec);
957 velecsum = _mm256_add_pd(velecsum,velec);
961 fscal = _mm256_andnot_pd(dummy_mask,fscal);
963 /* Calculate temporary vectorial force */
964 tx = _mm256_mul_pd(fscal,dx21);
965 ty = _mm256_mul_pd(fscal,dy21);
966 tz = _mm256_mul_pd(fscal,dz21);
968 /* Update vectorial force */
969 fix2 = _mm256_add_pd(fix2,tx);
970 fiy2 = _mm256_add_pd(fiy2,ty);
971 fiz2 = _mm256_add_pd(fiz2,tz);
973 fjx1 = _mm256_add_pd(fjx1,tx);
974 fjy1 = _mm256_add_pd(fjy1,ty);
975 fjz1 = _mm256_add_pd(fjz1,tz);
977 /**************************
978 * CALCULATE INTERACTIONS *
979 **************************/
981 /* COULOMB ELECTROSTATICS */
982 velec = _mm256_mul_pd(qq22,rinv22);
983 felec = _mm256_mul_pd(velec,rinvsq22);
985 /* Update potential sum for this i atom from the interaction with this j atom. */
986 velec = _mm256_andnot_pd(dummy_mask,velec);
987 velecsum = _mm256_add_pd(velecsum,velec);
991 fscal = _mm256_andnot_pd(dummy_mask,fscal);
993 /* Calculate temporary vectorial force */
994 tx = _mm256_mul_pd(fscal,dx22);
995 ty = _mm256_mul_pd(fscal,dy22);
996 tz = _mm256_mul_pd(fscal,dz22);
998 /* Update vectorial force */
999 fix2 = _mm256_add_pd(fix2,tx);
1000 fiy2 = _mm256_add_pd(fiy2,ty);
1001 fiz2 = _mm256_add_pd(fiz2,tz);
1003 fjx2 = _mm256_add_pd(fjx2,tx);
1004 fjy2 = _mm256_add_pd(fjy2,ty);
1005 fjz2 = _mm256_add_pd(fjz2,tz);
1007 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1008 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1009 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1010 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1012 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1013 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1015 /* Inner loop uses 279 flops */
1018 /* End of innermost loop */
1020 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1021 f+i_coord_offset,fshift+i_shift_offset);
1024 /* Update potential energies */
1025 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1026 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1028 /* Increment number of inner iterations */
1029 inneriter += j_index_end - j_index_start;
1031 /* Outer loop uses 20 flops */
1034 /* Increment number of outer iterations */
1037 /* Update outer/inner flops */
1039 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*279);
1042 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_256_double
1043 * Electrostatics interaction: Coulomb
1044 * VdW interaction: CubicSplineTable
1045 * Geometry: Water3-Water3
1046 * Calculate force/pot: Force
1049 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_avx_256_double
1050 (t_nblist * gmx_restrict nlist,
1051 rvec * gmx_restrict xx,
1052 rvec * gmx_restrict ff,
1053 t_forcerec * gmx_restrict fr,
1054 t_mdatoms * gmx_restrict mdatoms,
1055 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1056 t_nrnb * gmx_restrict nrnb)
1058 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1059 * just 0 for non-waters.
1060 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1061 * jnr indices corresponding to data put in the four positions in the SIMD register.
1063 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1064 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1065 int jnrA,jnrB,jnrC,jnrD;
1066 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1067 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1068 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1069 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1070 real rcutoff_scalar;
1071 real *shiftvec,*fshift,*x,*f;
1072 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1073 real scratch[4*DIM];
1074 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1075 real * vdwioffsetptr0;
1076 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1077 real * vdwioffsetptr1;
1078 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1079 real * vdwioffsetptr2;
1080 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1081 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1082 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1083 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1084 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1085 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1086 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1087 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1088 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1089 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1090 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1091 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1092 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1093 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1094 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1095 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1096 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1099 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1102 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1103 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1105 __m128i ifour = _mm_set1_epi32(4);
1106 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1108 __m256d dummy_mask,cutoff_mask;
1109 __m128 tmpmask0,tmpmask1;
1110 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1111 __m256d one = _mm256_set1_pd(1.0);
1112 __m256d two = _mm256_set1_pd(2.0);
1118 jindex = nlist->jindex;
1120 shiftidx = nlist->shift;
1122 shiftvec = fr->shift_vec[0];
1123 fshift = fr->fshift[0];
1124 facel = _mm256_set1_pd(fr->epsfac);
1125 charge = mdatoms->chargeA;
1126 nvdwtype = fr->ntype;
1127 vdwparam = fr->nbfp;
1128 vdwtype = mdatoms->typeA;
1130 vftab = kernel_data->table_vdw->data;
1131 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
1133 /* Setup water-specific parameters */
1134 inr = nlist->iinr[0];
1135 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1136 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1137 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1138 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1140 jq0 = _mm256_set1_pd(charge[inr+0]);
1141 jq1 = _mm256_set1_pd(charge[inr+1]);
1142 jq2 = _mm256_set1_pd(charge[inr+2]);
1143 vdwjidx0A = 2*vdwtype[inr+0];
1144 qq00 = _mm256_mul_pd(iq0,jq0);
1145 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1146 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1147 qq01 = _mm256_mul_pd(iq0,jq1);
1148 qq02 = _mm256_mul_pd(iq0,jq2);
1149 qq10 = _mm256_mul_pd(iq1,jq0);
1150 qq11 = _mm256_mul_pd(iq1,jq1);
1151 qq12 = _mm256_mul_pd(iq1,jq2);
1152 qq20 = _mm256_mul_pd(iq2,jq0);
1153 qq21 = _mm256_mul_pd(iq2,jq1);
1154 qq22 = _mm256_mul_pd(iq2,jq2);
1156 /* Avoid stupid compiler warnings */
1157 jnrA = jnrB = jnrC = jnrD = 0;
1158 j_coord_offsetA = 0;
1159 j_coord_offsetB = 0;
1160 j_coord_offsetC = 0;
1161 j_coord_offsetD = 0;
1166 for(iidx=0;iidx<4*DIM;iidx++)
1168 scratch[iidx] = 0.0;
1171 /* Start outer loop over neighborlists */
1172 for(iidx=0; iidx<nri; iidx++)
1174 /* Load shift vector for this list */
1175 i_shift_offset = DIM*shiftidx[iidx];
1177 /* Load limits for loop over neighbors */
1178 j_index_start = jindex[iidx];
1179 j_index_end = jindex[iidx+1];
1181 /* Get outer coordinate index */
1183 i_coord_offset = DIM*inr;
1185 /* Load i particle coords and add shift vector */
1186 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1187 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1189 fix0 = _mm256_setzero_pd();
1190 fiy0 = _mm256_setzero_pd();
1191 fiz0 = _mm256_setzero_pd();
1192 fix1 = _mm256_setzero_pd();
1193 fiy1 = _mm256_setzero_pd();
1194 fiz1 = _mm256_setzero_pd();
1195 fix2 = _mm256_setzero_pd();
1196 fiy2 = _mm256_setzero_pd();
1197 fiz2 = _mm256_setzero_pd();
1199 /* Start inner kernel loop */
1200 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1203 /* Get j neighbor index, and coordinate index */
1205 jnrB = jjnr[jidx+1];
1206 jnrC = jjnr[jidx+2];
1207 jnrD = jjnr[jidx+3];
1208 j_coord_offsetA = DIM*jnrA;
1209 j_coord_offsetB = DIM*jnrB;
1210 j_coord_offsetC = DIM*jnrC;
1211 j_coord_offsetD = DIM*jnrD;
1213 /* load j atom coordinates */
1214 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1215 x+j_coord_offsetC,x+j_coord_offsetD,
1216 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1218 /* Calculate displacement vector */
1219 dx00 = _mm256_sub_pd(ix0,jx0);
1220 dy00 = _mm256_sub_pd(iy0,jy0);
1221 dz00 = _mm256_sub_pd(iz0,jz0);
1222 dx01 = _mm256_sub_pd(ix0,jx1);
1223 dy01 = _mm256_sub_pd(iy0,jy1);
1224 dz01 = _mm256_sub_pd(iz0,jz1);
1225 dx02 = _mm256_sub_pd(ix0,jx2);
1226 dy02 = _mm256_sub_pd(iy0,jy2);
1227 dz02 = _mm256_sub_pd(iz0,jz2);
1228 dx10 = _mm256_sub_pd(ix1,jx0);
1229 dy10 = _mm256_sub_pd(iy1,jy0);
1230 dz10 = _mm256_sub_pd(iz1,jz0);
1231 dx11 = _mm256_sub_pd(ix1,jx1);
1232 dy11 = _mm256_sub_pd(iy1,jy1);
1233 dz11 = _mm256_sub_pd(iz1,jz1);
1234 dx12 = _mm256_sub_pd(ix1,jx2);
1235 dy12 = _mm256_sub_pd(iy1,jy2);
1236 dz12 = _mm256_sub_pd(iz1,jz2);
1237 dx20 = _mm256_sub_pd(ix2,jx0);
1238 dy20 = _mm256_sub_pd(iy2,jy0);
1239 dz20 = _mm256_sub_pd(iz2,jz0);
1240 dx21 = _mm256_sub_pd(ix2,jx1);
1241 dy21 = _mm256_sub_pd(iy2,jy1);
1242 dz21 = _mm256_sub_pd(iz2,jz1);
1243 dx22 = _mm256_sub_pd(ix2,jx2);
1244 dy22 = _mm256_sub_pd(iy2,jy2);
1245 dz22 = _mm256_sub_pd(iz2,jz2);
1247 /* Calculate squared distance and things based on it */
1248 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1249 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1250 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1251 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1252 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1253 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1254 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1255 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1256 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1258 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1259 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1260 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1261 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1262 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1263 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1264 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1265 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1266 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1268 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1269 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1270 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1271 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1272 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1273 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1274 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1275 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1276 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1278 fjx0 = _mm256_setzero_pd();
1279 fjy0 = _mm256_setzero_pd();
1280 fjz0 = _mm256_setzero_pd();
1281 fjx1 = _mm256_setzero_pd();
1282 fjy1 = _mm256_setzero_pd();
1283 fjz1 = _mm256_setzero_pd();
1284 fjx2 = _mm256_setzero_pd();
1285 fjy2 = _mm256_setzero_pd();
1286 fjz2 = _mm256_setzero_pd();
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1292 r00 = _mm256_mul_pd(rsq00,rinv00);
1294 /* Calculate table index by multiplying r with table scale and truncate to integer */
1295 rt = _mm256_mul_pd(r00,vftabscale);
1296 vfitab = _mm256_cvttpd_epi32(rt);
1297 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1298 vfitab = _mm_slli_epi32(vfitab,3);
1300 /* COULOMB ELECTROSTATICS */
1301 velec = _mm256_mul_pd(qq00,rinv00);
1302 felec = _mm256_mul_pd(velec,rinvsq00);
1304 /* CUBIC SPLINE TABLE DISPERSION */
1305 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1306 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1307 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1308 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1309 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1310 Heps = _mm256_mul_pd(vfeps,H);
1311 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1312 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1313 fvdw6 = _mm256_mul_pd(c6_00,FF);
1315 /* CUBIC SPLINE TABLE REPULSION */
1316 vfitab = _mm_add_epi32(vfitab,ifour);
1317 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1318 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1319 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1320 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1321 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1322 Heps = _mm256_mul_pd(vfeps,H);
1323 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1324 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1325 fvdw12 = _mm256_mul_pd(c12_00,FF);
1326 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1328 fscal = _mm256_add_pd(felec,fvdw);
1330 /* Calculate temporary vectorial force */
1331 tx = _mm256_mul_pd(fscal,dx00);
1332 ty = _mm256_mul_pd(fscal,dy00);
1333 tz = _mm256_mul_pd(fscal,dz00);
1335 /* Update vectorial force */
1336 fix0 = _mm256_add_pd(fix0,tx);
1337 fiy0 = _mm256_add_pd(fiy0,ty);
1338 fiz0 = _mm256_add_pd(fiz0,tz);
1340 fjx0 = _mm256_add_pd(fjx0,tx);
1341 fjy0 = _mm256_add_pd(fjy0,ty);
1342 fjz0 = _mm256_add_pd(fjz0,tz);
1344 /**************************
1345 * CALCULATE INTERACTIONS *
1346 **************************/
1348 /* COULOMB ELECTROSTATICS */
1349 velec = _mm256_mul_pd(qq01,rinv01);
1350 felec = _mm256_mul_pd(velec,rinvsq01);
1354 /* Calculate temporary vectorial force */
1355 tx = _mm256_mul_pd(fscal,dx01);
1356 ty = _mm256_mul_pd(fscal,dy01);
1357 tz = _mm256_mul_pd(fscal,dz01);
1359 /* Update vectorial force */
1360 fix0 = _mm256_add_pd(fix0,tx);
1361 fiy0 = _mm256_add_pd(fiy0,ty);
1362 fiz0 = _mm256_add_pd(fiz0,tz);
1364 fjx1 = _mm256_add_pd(fjx1,tx);
1365 fjy1 = _mm256_add_pd(fjy1,ty);
1366 fjz1 = _mm256_add_pd(fjz1,tz);
1368 /**************************
1369 * CALCULATE INTERACTIONS *
1370 **************************/
1372 /* COULOMB ELECTROSTATICS */
1373 velec = _mm256_mul_pd(qq02,rinv02);
1374 felec = _mm256_mul_pd(velec,rinvsq02);
1378 /* Calculate temporary vectorial force */
1379 tx = _mm256_mul_pd(fscal,dx02);
1380 ty = _mm256_mul_pd(fscal,dy02);
1381 tz = _mm256_mul_pd(fscal,dz02);
1383 /* Update vectorial force */
1384 fix0 = _mm256_add_pd(fix0,tx);
1385 fiy0 = _mm256_add_pd(fiy0,ty);
1386 fiz0 = _mm256_add_pd(fiz0,tz);
1388 fjx2 = _mm256_add_pd(fjx2,tx);
1389 fjy2 = _mm256_add_pd(fjy2,ty);
1390 fjz2 = _mm256_add_pd(fjz2,tz);
1392 /**************************
1393 * CALCULATE INTERACTIONS *
1394 **************************/
1396 /* COULOMB ELECTROSTATICS */
1397 velec = _mm256_mul_pd(qq10,rinv10);
1398 felec = _mm256_mul_pd(velec,rinvsq10);
1402 /* Calculate temporary vectorial force */
1403 tx = _mm256_mul_pd(fscal,dx10);
1404 ty = _mm256_mul_pd(fscal,dy10);
1405 tz = _mm256_mul_pd(fscal,dz10);
1407 /* Update vectorial force */
1408 fix1 = _mm256_add_pd(fix1,tx);
1409 fiy1 = _mm256_add_pd(fiy1,ty);
1410 fiz1 = _mm256_add_pd(fiz1,tz);
1412 fjx0 = _mm256_add_pd(fjx0,tx);
1413 fjy0 = _mm256_add_pd(fjy0,ty);
1414 fjz0 = _mm256_add_pd(fjz0,tz);
1416 /**************************
1417 * CALCULATE INTERACTIONS *
1418 **************************/
1420 /* COULOMB ELECTROSTATICS */
1421 velec = _mm256_mul_pd(qq11,rinv11);
1422 felec = _mm256_mul_pd(velec,rinvsq11);
1426 /* Calculate temporary vectorial force */
1427 tx = _mm256_mul_pd(fscal,dx11);
1428 ty = _mm256_mul_pd(fscal,dy11);
1429 tz = _mm256_mul_pd(fscal,dz11);
1431 /* Update vectorial force */
1432 fix1 = _mm256_add_pd(fix1,tx);
1433 fiy1 = _mm256_add_pd(fiy1,ty);
1434 fiz1 = _mm256_add_pd(fiz1,tz);
1436 fjx1 = _mm256_add_pd(fjx1,tx);
1437 fjy1 = _mm256_add_pd(fjy1,ty);
1438 fjz1 = _mm256_add_pd(fjz1,tz);
1440 /**************************
1441 * CALCULATE INTERACTIONS *
1442 **************************/
1444 /* COULOMB ELECTROSTATICS */
1445 velec = _mm256_mul_pd(qq12,rinv12);
1446 felec = _mm256_mul_pd(velec,rinvsq12);
1450 /* Calculate temporary vectorial force */
1451 tx = _mm256_mul_pd(fscal,dx12);
1452 ty = _mm256_mul_pd(fscal,dy12);
1453 tz = _mm256_mul_pd(fscal,dz12);
1455 /* Update vectorial force */
1456 fix1 = _mm256_add_pd(fix1,tx);
1457 fiy1 = _mm256_add_pd(fiy1,ty);
1458 fiz1 = _mm256_add_pd(fiz1,tz);
1460 fjx2 = _mm256_add_pd(fjx2,tx);
1461 fjy2 = _mm256_add_pd(fjy2,ty);
1462 fjz2 = _mm256_add_pd(fjz2,tz);
1464 /**************************
1465 * CALCULATE INTERACTIONS *
1466 **************************/
1468 /* COULOMB ELECTROSTATICS */
1469 velec = _mm256_mul_pd(qq20,rinv20);
1470 felec = _mm256_mul_pd(velec,rinvsq20);
1474 /* Calculate temporary vectorial force */
1475 tx = _mm256_mul_pd(fscal,dx20);
1476 ty = _mm256_mul_pd(fscal,dy20);
1477 tz = _mm256_mul_pd(fscal,dz20);
1479 /* Update vectorial force */
1480 fix2 = _mm256_add_pd(fix2,tx);
1481 fiy2 = _mm256_add_pd(fiy2,ty);
1482 fiz2 = _mm256_add_pd(fiz2,tz);
1484 fjx0 = _mm256_add_pd(fjx0,tx);
1485 fjy0 = _mm256_add_pd(fjy0,ty);
1486 fjz0 = _mm256_add_pd(fjz0,tz);
1488 /**************************
1489 * CALCULATE INTERACTIONS *
1490 **************************/
1492 /* COULOMB ELECTROSTATICS */
1493 velec = _mm256_mul_pd(qq21,rinv21);
1494 felec = _mm256_mul_pd(velec,rinvsq21);
1498 /* Calculate temporary vectorial force */
1499 tx = _mm256_mul_pd(fscal,dx21);
1500 ty = _mm256_mul_pd(fscal,dy21);
1501 tz = _mm256_mul_pd(fscal,dz21);
1503 /* Update vectorial force */
1504 fix2 = _mm256_add_pd(fix2,tx);
1505 fiy2 = _mm256_add_pd(fiy2,ty);
1506 fiz2 = _mm256_add_pd(fiz2,tz);
1508 fjx1 = _mm256_add_pd(fjx1,tx);
1509 fjy1 = _mm256_add_pd(fjy1,ty);
1510 fjz1 = _mm256_add_pd(fjz1,tz);
1512 /**************************
1513 * CALCULATE INTERACTIONS *
1514 **************************/
1516 /* COULOMB ELECTROSTATICS */
1517 velec = _mm256_mul_pd(qq22,rinv22);
1518 felec = _mm256_mul_pd(velec,rinvsq22);
1522 /* Calculate temporary vectorial force */
1523 tx = _mm256_mul_pd(fscal,dx22);
1524 ty = _mm256_mul_pd(fscal,dy22);
1525 tz = _mm256_mul_pd(fscal,dz22);
1527 /* Update vectorial force */
1528 fix2 = _mm256_add_pd(fix2,tx);
1529 fiy2 = _mm256_add_pd(fiy2,ty);
1530 fiz2 = _mm256_add_pd(fiz2,tz);
1532 fjx2 = _mm256_add_pd(fjx2,tx);
1533 fjy2 = _mm256_add_pd(fjy2,ty);
1534 fjz2 = _mm256_add_pd(fjz2,tz);
1536 fjptrA = f+j_coord_offsetA;
1537 fjptrB = f+j_coord_offsetB;
1538 fjptrC = f+j_coord_offsetC;
1539 fjptrD = f+j_coord_offsetD;
1541 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1542 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1544 /* Inner loop uses 261 flops */
1547 if(jidx<j_index_end)
1550 /* Get j neighbor index, and coordinate index */
1551 jnrlistA = jjnr[jidx];
1552 jnrlistB = jjnr[jidx+1];
1553 jnrlistC = jjnr[jidx+2];
1554 jnrlistD = jjnr[jidx+3];
1555 /* Sign of each element will be negative for non-real atoms.
1556 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1557 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1559 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1561 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1562 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1563 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1565 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1566 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1567 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1568 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1569 j_coord_offsetA = DIM*jnrA;
1570 j_coord_offsetB = DIM*jnrB;
1571 j_coord_offsetC = DIM*jnrC;
1572 j_coord_offsetD = DIM*jnrD;
1574 /* load j atom coordinates */
1575 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1576 x+j_coord_offsetC,x+j_coord_offsetD,
1577 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1579 /* Calculate displacement vector */
1580 dx00 = _mm256_sub_pd(ix0,jx0);
1581 dy00 = _mm256_sub_pd(iy0,jy0);
1582 dz00 = _mm256_sub_pd(iz0,jz0);
1583 dx01 = _mm256_sub_pd(ix0,jx1);
1584 dy01 = _mm256_sub_pd(iy0,jy1);
1585 dz01 = _mm256_sub_pd(iz0,jz1);
1586 dx02 = _mm256_sub_pd(ix0,jx2);
1587 dy02 = _mm256_sub_pd(iy0,jy2);
1588 dz02 = _mm256_sub_pd(iz0,jz2);
1589 dx10 = _mm256_sub_pd(ix1,jx0);
1590 dy10 = _mm256_sub_pd(iy1,jy0);
1591 dz10 = _mm256_sub_pd(iz1,jz0);
1592 dx11 = _mm256_sub_pd(ix1,jx1);
1593 dy11 = _mm256_sub_pd(iy1,jy1);
1594 dz11 = _mm256_sub_pd(iz1,jz1);
1595 dx12 = _mm256_sub_pd(ix1,jx2);
1596 dy12 = _mm256_sub_pd(iy1,jy2);
1597 dz12 = _mm256_sub_pd(iz1,jz2);
1598 dx20 = _mm256_sub_pd(ix2,jx0);
1599 dy20 = _mm256_sub_pd(iy2,jy0);
1600 dz20 = _mm256_sub_pd(iz2,jz0);
1601 dx21 = _mm256_sub_pd(ix2,jx1);
1602 dy21 = _mm256_sub_pd(iy2,jy1);
1603 dz21 = _mm256_sub_pd(iz2,jz1);
1604 dx22 = _mm256_sub_pd(ix2,jx2);
1605 dy22 = _mm256_sub_pd(iy2,jy2);
1606 dz22 = _mm256_sub_pd(iz2,jz2);
1608 /* Calculate squared distance and things based on it */
1609 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1610 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1611 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1612 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1613 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1614 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1615 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1616 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1617 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1619 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1620 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1621 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1622 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1623 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1624 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1625 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1626 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1627 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1629 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1630 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1631 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1632 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1633 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1634 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1635 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1636 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1637 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1639 fjx0 = _mm256_setzero_pd();
1640 fjy0 = _mm256_setzero_pd();
1641 fjz0 = _mm256_setzero_pd();
1642 fjx1 = _mm256_setzero_pd();
1643 fjy1 = _mm256_setzero_pd();
1644 fjz1 = _mm256_setzero_pd();
1645 fjx2 = _mm256_setzero_pd();
1646 fjy2 = _mm256_setzero_pd();
1647 fjz2 = _mm256_setzero_pd();
1649 /**************************
1650 * CALCULATE INTERACTIONS *
1651 **************************/
1653 r00 = _mm256_mul_pd(rsq00,rinv00);
1654 r00 = _mm256_andnot_pd(dummy_mask,r00);
1656 /* Calculate table index by multiplying r with table scale and truncate to integer */
1657 rt = _mm256_mul_pd(r00,vftabscale);
1658 vfitab = _mm256_cvttpd_epi32(rt);
1659 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1660 vfitab = _mm_slli_epi32(vfitab,3);
1662 /* COULOMB ELECTROSTATICS */
1663 velec = _mm256_mul_pd(qq00,rinv00);
1664 felec = _mm256_mul_pd(velec,rinvsq00);
1666 /* CUBIC SPLINE TABLE DISPERSION */
1667 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1668 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1669 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1670 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1671 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1672 Heps = _mm256_mul_pd(vfeps,H);
1673 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1674 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1675 fvdw6 = _mm256_mul_pd(c6_00,FF);
1677 /* CUBIC SPLINE TABLE REPULSION */
1678 vfitab = _mm_add_epi32(vfitab,ifour);
1679 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1680 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1681 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1682 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1683 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1684 Heps = _mm256_mul_pd(vfeps,H);
1685 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1686 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1687 fvdw12 = _mm256_mul_pd(c12_00,FF);
1688 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1690 fscal = _mm256_add_pd(felec,fvdw);
1692 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1694 /* Calculate temporary vectorial force */
1695 tx = _mm256_mul_pd(fscal,dx00);
1696 ty = _mm256_mul_pd(fscal,dy00);
1697 tz = _mm256_mul_pd(fscal,dz00);
1699 /* Update vectorial force */
1700 fix0 = _mm256_add_pd(fix0,tx);
1701 fiy0 = _mm256_add_pd(fiy0,ty);
1702 fiz0 = _mm256_add_pd(fiz0,tz);
1704 fjx0 = _mm256_add_pd(fjx0,tx);
1705 fjy0 = _mm256_add_pd(fjy0,ty);
1706 fjz0 = _mm256_add_pd(fjz0,tz);
1708 /**************************
1709 * CALCULATE INTERACTIONS *
1710 **************************/
1712 /* COULOMB ELECTROSTATICS */
1713 velec = _mm256_mul_pd(qq01,rinv01);
1714 felec = _mm256_mul_pd(velec,rinvsq01);
1718 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1720 /* Calculate temporary vectorial force */
1721 tx = _mm256_mul_pd(fscal,dx01);
1722 ty = _mm256_mul_pd(fscal,dy01);
1723 tz = _mm256_mul_pd(fscal,dz01);
1725 /* Update vectorial force */
1726 fix0 = _mm256_add_pd(fix0,tx);
1727 fiy0 = _mm256_add_pd(fiy0,ty);
1728 fiz0 = _mm256_add_pd(fiz0,tz);
1730 fjx1 = _mm256_add_pd(fjx1,tx);
1731 fjy1 = _mm256_add_pd(fjy1,ty);
1732 fjz1 = _mm256_add_pd(fjz1,tz);
1734 /**************************
1735 * CALCULATE INTERACTIONS *
1736 **************************/
1738 /* COULOMB ELECTROSTATICS */
1739 velec = _mm256_mul_pd(qq02,rinv02);
1740 felec = _mm256_mul_pd(velec,rinvsq02);
1744 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1746 /* Calculate temporary vectorial force */
1747 tx = _mm256_mul_pd(fscal,dx02);
1748 ty = _mm256_mul_pd(fscal,dy02);
1749 tz = _mm256_mul_pd(fscal,dz02);
1751 /* Update vectorial force */
1752 fix0 = _mm256_add_pd(fix0,tx);
1753 fiy0 = _mm256_add_pd(fiy0,ty);
1754 fiz0 = _mm256_add_pd(fiz0,tz);
1756 fjx2 = _mm256_add_pd(fjx2,tx);
1757 fjy2 = _mm256_add_pd(fjy2,ty);
1758 fjz2 = _mm256_add_pd(fjz2,tz);
1760 /**************************
1761 * CALCULATE INTERACTIONS *
1762 **************************/
1764 /* COULOMB ELECTROSTATICS */
1765 velec = _mm256_mul_pd(qq10,rinv10);
1766 felec = _mm256_mul_pd(velec,rinvsq10);
1770 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1772 /* Calculate temporary vectorial force */
1773 tx = _mm256_mul_pd(fscal,dx10);
1774 ty = _mm256_mul_pd(fscal,dy10);
1775 tz = _mm256_mul_pd(fscal,dz10);
1777 /* Update vectorial force */
1778 fix1 = _mm256_add_pd(fix1,tx);
1779 fiy1 = _mm256_add_pd(fiy1,ty);
1780 fiz1 = _mm256_add_pd(fiz1,tz);
1782 fjx0 = _mm256_add_pd(fjx0,tx);
1783 fjy0 = _mm256_add_pd(fjy0,ty);
1784 fjz0 = _mm256_add_pd(fjz0,tz);
1786 /**************************
1787 * CALCULATE INTERACTIONS *
1788 **************************/
1790 /* COULOMB ELECTROSTATICS */
1791 velec = _mm256_mul_pd(qq11,rinv11);
1792 felec = _mm256_mul_pd(velec,rinvsq11);
1796 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1798 /* Calculate temporary vectorial force */
1799 tx = _mm256_mul_pd(fscal,dx11);
1800 ty = _mm256_mul_pd(fscal,dy11);
1801 tz = _mm256_mul_pd(fscal,dz11);
1803 /* Update vectorial force */
1804 fix1 = _mm256_add_pd(fix1,tx);
1805 fiy1 = _mm256_add_pd(fiy1,ty);
1806 fiz1 = _mm256_add_pd(fiz1,tz);
1808 fjx1 = _mm256_add_pd(fjx1,tx);
1809 fjy1 = _mm256_add_pd(fjy1,ty);
1810 fjz1 = _mm256_add_pd(fjz1,tz);
1812 /**************************
1813 * CALCULATE INTERACTIONS *
1814 **************************/
1816 /* COULOMB ELECTROSTATICS */
1817 velec = _mm256_mul_pd(qq12,rinv12);
1818 felec = _mm256_mul_pd(velec,rinvsq12);
1822 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1824 /* Calculate temporary vectorial force */
1825 tx = _mm256_mul_pd(fscal,dx12);
1826 ty = _mm256_mul_pd(fscal,dy12);
1827 tz = _mm256_mul_pd(fscal,dz12);
1829 /* Update vectorial force */
1830 fix1 = _mm256_add_pd(fix1,tx);
1831 fiy1 = _mm256_add_pd(fiy1,ty);
1832 fiz1 = _mm256_add_pd(fiz1,tz);
1834 fjx2 = _mm256_add_pd(fjx2,tx);
1835 fjy2 = _mm256_add_pd(fjy2,ty);
1836 fjz2 = _mm256_add_pd(fjz2,tz);
1838 /**************************
1839 * CALCULATE INTERACTIONS *
1840 **************************/
1842 /* COULOMB ELECTROSTATICS */
1843 velec = _mm256_mul_pd(qq20,rinv20);
1844 felec = _mm256_mul_pd(velec,rinvsq20);
1848 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1850 /* Calculate temporary vectorial force */
1851 tx = _mm256_mul_pd(fscal,dx20);
1852 ty = _mm256_mul_pd(fscal,dy20);
1853 tz = _mm256_mul_pd(fscal,dz20);
1855 /* Update vectorial force */
1856 fix2 = _mm256_add_pd(fix2,tx);
1857 fiy2 = _mm256_add_pd(fiy2,ty);
1858 fiz2 = _mm256_add_pd(fiz2,tz);
1860 fjx0 = _mm256_add_pd(fjx0,tx);
1861 fjy0 = _mm256_add_pd(fjy0,ty);
1862 fjz0 = _mm256_add_pd(fjz0,tz);
1864 /**************************
1865 * CALCULATE INTERACTIONS *
1866 **************************/
1868 /* COULOMB ELECTROSTATICS */
1869 velec = _mm256_mul_pd(qq21,rinv21);
1870 felec = _mm256_mul_pd(velec,rinvsq21);
1874 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1876 /* Calculate temporary vectorial force */
1877 tx = _mm256_mul_pd(fscal,dx21);
1878 ty = _mm256_mul_pd(fscal,dy21);
1879 tz = _mm256_mul_pd(fscal,dz21);
1881 /* Update vectorial force */
1882 fix2 = _mm256_add_pd(fix2,tx);
1883 fiy2 = _mm256_add_pd(fiy2,ty);
1884 fiz2 = _mm256_add_pd(fiz2,tz);
1886 fjx1 = _mm256_add_pd(fjx1,tx);
1887 fjy1 = _mm256_add_pd(fjy1,ty);
1888 fjz1 = _mm256_add_pd(fjz1,tz);
1890 /**************************
1891 * CALCULATE INTERACTIONS *
1892 **************************/
1894 /* COULOMB ELECTROSTATICS */
1895 velec = _mm256_mul_pd(qq22,rinv22);
1896 felec = _mm256_mul_pd(velec,rinvsq22);
1900 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1902 /* Calculate temporary vectorial force */
1903 tx = _mm256_mul_pd(fscal,dx22);
1904 ty = _mm256_mul_pd(fscal,dy22);
1905 tz = _mm256_mul_pd(fscal,dz22);
1907 /* Update vectorial force */
1908 fix2 = _mm256_add_pd(fix2,tx);
1909 fiy2 = _mm256_add_pd(fiy2,ty);
1910 fiz2 = _mm256_add_pd(fiz2,tz);
1912 fjx2 = _mm256_add_pd(fjx2,tx);
1913 fjy2 = _mm256_add_pd(fjy2,ty);
1914 fjz2 = _mm256_add_pd(fjz2,tz);
1916 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1917 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1918 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1919 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1921 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1922 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1924 /* Inner loop uses 262 flops */
1927 /* End of innermost loop */
1929 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1930 f+i_coord_offset,fshift+i_shift_offset);
1932 /* Increment number of inner iterations */
1933 inneriter += j_index_end - j_index_start;
1935 /* Outer loop uses 18 flops */
1938 /* Increment number of outer iterations */
1941 /* Update outer/inner flops */
1943 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*262);