2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
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_ElecCSTab_VdwCSTab_GeomW3P1_VF_avx_256_double
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_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 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
98 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
102 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
104 __m128i ifour = _mm_set1_epi32(4);
105 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
107 __m256d dummy_mask,cutoff_mask;
108 __m128 tmpmask0,tmpmask1;
109 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
110 __m256d one = _mm256_set1_pd(1.0);
111 __m256d two = _mm256_set1_pd(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm256_set1_pd(fr->epsfac);
124 charge = mdatoms->chargeA;
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 vftab = kernel_data->table_elec_vdw->data;
130 vftabscale = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
135 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
136 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
137 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
139 /* Avoid stupid compiler warnings */
140 jnrA = jnrB = jnrC = jnrD = 0;
149 for(iidx=0;iidx<4*DIM;iidx++)
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _mm256_setzero_pd();
173 fiy0 = _mm256_setzero_pd();
174 fiz0 = _mm256_setzero_pd();
175 fix1 = _mm256_setzero_pd();
176 fiy1 = _mm256_setzero_pd();
177 fiz1 = _mm256_setzero_pd();
178 fix2 = _mm256_setzero_pd();
179 fiy2 = _mm256_setzero_pd();
180 fiz2 = _mm256_setzero_pd();
182 /* Reset potential sums */
183 velecsum = _mm256_setzero_pd();
184 vvdwsum = _mm256_setzero_pd();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
190 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
197 j_coord_offsetC = DIM*jnrC;
198 j_coord_offsetD = DIM*jnrD;
200 /* load j atom coordinates */
201 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
202 x+j_coord_offsetC,x+j_coord_offsetD,
205 /* Calculate displacement vector */
206 dx00 = _mm256_sub_pd(ix0,jx0);
207 dy00 = _mm256_sub_pd(iy0,jy0);
208 dz00 = _mm256_sub_pd(iz0,jz0);
209 dx10 = _mm256_sub_pd(ix1,jx0);
210 dy10 = _mm256_sub_pd(iy1,jy0);
211 dz10 = _mm256_sub_pd(iz1,jz0);
212 dx20 = _mm256_sub_pd(ix2,jx0);
213 dy20 = _mm256_sub_pd(iy2,jy0);
214 dz20 = _mm256_sub_pd(iz2,jz0);
216 /* Calculate squared distance and things based on it */
217 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
218 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
219 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
221 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
222 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
223 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
225 /* Load parameters for j particles */
226 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
227 charge+jnrC+0,charge+jnrD+0);
228 vdwjidx0A = 2*vdwtype[jnrA+0];
229 vdwjidx0B = 2*vdwtype[jnrB+0];
230 vdwjidx0C = 2*vdwtype[jnrC+0];
231 vdwjidx0D = 2*vdwtype[jnrD+0];
233 fjx0 = _mm256_setzero_pd();
234 fjy0 = _mm256_setzero_pd();
235 fjz0 = _mm256_setzero_pd();
237 /**************************
238 * CALCULATE INTERACTIONS *
239 **************************/
241 r00 = _mm256_mul_pd(rsq00,rinv00);
243 /* Compute parameters for interactions between i and j atoms */
244 qq00 = _mm256_mul_pd(iq0,jq0);
245 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
246 vdwioffsetptr0+vdwjidx0B,
247 vdwioffsetptr0+vdwjidx0C,
248 vdwioffsetptr0+vdwjidx0D,
251 /* Calculate table index by multiplying r with table scale and truncate to integer */
252 rt = _mm256_mul_pd(r00,vftabscale);
253 vfitab = _mm256_cvttpd_epi32(rt);
254 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
255 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
257 /* CUBIC SPLINE TABLE ELECTROSTATICS */
258 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
259 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
260 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
261 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
262 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
263 Heps = _mm256_mul_pd(vfeps,H);
264 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
265 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
266 velec = _mm256_mul_pd(qq00,VV);
267 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
268 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
270 /* CUBIC SPLINE TABLE DISPERSION */
271 vfitab = _mm_add_epi32(vfitab,ifour);
272 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
273 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
274 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
275 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
276 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
277 Heps = _mm256_mul_pd(vfeps,H);
278 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
279 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
280 vvdw6 = _mm256_mul_pd(c6_00,VV);
281 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
282 fvdw6 = _mm256_mul_pd(c6_00,FF);
284 /* CUBIC SPLINE TABLE REPULSION */
285 vfitab = _mm_add_epi32(vfitab,ifour);
286 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
287 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
288 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
289 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
290 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
291 Heps = _mm256_mul_pd(vfeps,H);
292 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
293 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
294 vvdw12 = _mm256_mul_pd(c12_00,VV);
295 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
296 fvdw12 = _mm256_mul_pd(c12_00,FF);
297 vvdw = _mm256_add_pd(vvdw12,vvdw6);
298 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
300 /* Update potential sum for this i atom from the interaction with this j atom. */
301 velecsum = _mm256_add_pd(velecsum,velec);
302 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
304 fscal = _mm256_add_pd(felec,fvdw);
306 /* Calculate temporary vectorial force */
307 tx = _mm256_mul_pd(fscal,dx00);
308 ty = _mm256_mul_pd(fscal,dy00);
309 tz = _mm256_mul_pd(fscal,dz00);
311 /* Update vectorial force */
312 fix0 = _mm256_add_pd(fix0,tx);
313 fiy0 = _mm256_add_pd(fiy0,ty);
314 fiz0 = _mm256_add_pd(fiz0,tz);
316 fjx0 = _mm256_add_pd(fjx0,tx);
317 fjy0 = _mm256_add_pd(fjy0,ty);
318 fjz0 = _mm256_add_pd(fjz0,tz);
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 r10 = _mm256_mul_pd(rsq10,rinv10);
326 /* Compute parameters for interactions between i and j atoms */
327 qq10 = _mm256_mul_pd(iq1,jq0);
329 /* Calculate table index by multiplying r with table scale and truncate to integer */
330 rt = _mm256_mul_pd(r10,vftabscale);
331 vfitab = _mm256_cvttpd_epi32(rt);
332 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
333 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
335 /* CUBIC SPLINE TABLE ELECTROSTATICS */
336 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
337 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
338 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
339 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
340 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
341 Heps = _mm256_mul_pd(vfeps,H);
342 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
343 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
344 velec = _mm256_mul_pd(qq10,VV);
345 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
346 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velecsum = _mm256_add_pd(velecsum,velec);
353 /* Calculate temporary vectorial force */
354 tx = _mm256_mul_pd(fscal,dx10);
355 ty = _mm256_mul_pd(fscal,dy10);
356 tz = _mm256_mul_pd(fscal,dz10);
358 /* Update vectorial force */
359 fix1 = _mm256_add_pd(fix1,tx);
360 fiy1 = _mm256_add_pd(fiy1,ty);
361 fiz1 = _mm256_add_pd(fiz1,tz);
363 fjx0 = _mm256_add_pd(fjx0,tx);
364 fjy0 = _mm256_add_pd(fjy0,ty);
365 fjz0 = _mm256_add_pd(fjz0,tz);
367 /**************************
368 * CALCULATE INTERACTIONS *
369 **************************/
371 r20 = _mm256_mul_pd(rsq20,rinv20);
373 /* Compute parameters for interactions between i and j atoms */
374 qq20 = _mm256_mul_pd(iq2,jq0);
376 /* Calculate table index by multiplying r with table scale and truncate to integer */
377 rt = _mm256_mul_pd(r20,vftabscale);
378 vfitab = _mm256_cvttpd_epi32(rt);
379 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
380 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
382 /* CUBIC SPLINE TABLE ELECTROSTATICS */
383 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
384 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
385 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
386 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
387 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
388 Heps = _mm256_mul_pd(vfeps,H);
389 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
390 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
391 velec = _mm256_mul_pd(qq20,VV);
392 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
393 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velecsum = _mm256_add_pd(velecsum,velec);
400 /* Calculate temporary vectorial force */
401 tx = _mm256_mul_pd(fscal,dx20);
402 ty = _mm256_mul_pd(fscal,dy20);
403 tz = _mm256_mul_pd(fscal,dz20);
405 /* Update vectorial force */
406 fix2 = _mm256_add_pd(fix2,tx);
407 fiy2 = _mm256_add_pd(fiy2,ty);
408 fiz2 = _mm256_add_pd(fiz2,tz);
410 fjx0 = _mm256_add_pd(fjx0,tx);
411 fjy0 = _mm256_add_pd(fjy0,ty);
412 fjz0 = _mm256_add_pd(fjz0,tz);
414 fjptrA = f+j_coord_offsetA;
415 fjptrB = f+j_coord_offsetB;
416 fjptrC = f+j_coord_offsetC;
417 fjptrD = f+j_coord_offsetD;
419 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
421 /* Inner loop uses 162 flops */
427 /* Get j neighbor index, and coordinate index */
428 jnrlistA = jjnr[jidx];
429 jnrlistB = jjnr[jidx+1];
430 jnrlistC = jjnr[jidx+2];
431 jnrlistD = jjnr[jidx+3];
432 /* Sign of each element will be negative for non-real atoms.
433 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
434 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
436 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
438 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
439 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
440 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
442 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
443 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
444 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
445 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
446 j_coord_offsetA = DIM*jnrA;
447 j_coord_offsetB = DIM*jnrB;
448 j_coord_offsetC = DIM*jnrC;
449 j_coord_offsetD = DIM*jnrD;
451 /* load j atom coordinates */
452 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
453 x+j_coord_offsetC,x+j_coord_offsetD,
456 /* Calculate displacement vector */
457 dx00 = _mm256_sub_pd(ix0,jx0);
458 dy00 = _mm256_sub_pd(iy0,jy0);
459 dz00 = _mm256_sub_pd(iz0,jz0);
460 dx10 = _mm256_sub_pd(ix1,jx0);
461 dy10 = _mm256_sub_pd(iy1,jy0);
462 dz10 = _mm256_sub_pd(iz1,jz0);
463 dx20 = _mm256_sub_pd(ix2,jx0);
464 dy20 = _mm256_sub_pd(iy2,jy0);
465 dz20 = _mm256_sub_pd(iz2,jz0);
467 /* Calculate squared distance and things based on it */
468 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
469 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
470 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
472 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
473 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
474 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
476 /* Load parameters for j particles */
477 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
478 charge+jnrC+0,charge+jnrD+0);
479 vdwjidx0A = 2*vdwtype[jnrA+0];
480 vdwjidx0B = 2*vdwtype[jnrB+0];
481 vdwjidx0C = 2*vdwtype[jnrC+0];
482 vdwjidx0D = 2*vdwtype[jnrD+0];
484 fjx0 = _mm256_setzero_pd();
485 fjy0 = _mm256_setzero_pd();
486 fjz0 = _mm256_setzero_pd();
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 r00 = _mm256_mul_pd(rsq00,rinv00);
493 r00 = _mm256_andnot_pd(dummy_mask,r00);
495 /* Compute parameters for interactions between i and j atoms */
496 qq00 = _mm256_mul_pd(iq0,jq0);
497 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
498 vdwioffsetptr0+vdwjidx0B,
499 vdwioffsetptr0+vdwjidx0C,
500 vdwioffsetptr0+vdwjidx0D,
503 /* Calculate table index by multiplying r with table scale and truncate to integer */
504 rt = _mm256_mul_pd(r00,vftabscale);
505 vfitab = _mm256_cvttpd_epi32(rt);
506 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
507 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
509 /* CUBIC SPLINE TABLE ELECTROSTATICS */
510 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
511 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
512 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
513 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
514 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
515 Heps = _mm256_mul_pd(vfeps,H);
516 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
517 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
518 velec = _mm256_mul_pd(qq00,VV);
519 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
520 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
522 /* CUBIC SPLINE TABLE DISPERSION */
523 vfitab = _mm_add_epi32(vfitab,ifour);
524 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
525 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
526 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
527 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
528 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
529 Heps = _mm256_mul_pd(vfeps,H);
530 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
531 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
532 vvdw6 = _mm256_mul_pd(c6_00,VV);
533 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
534 fvdw6 = _mm256_mul_pd(c6_00,FF);
536 /* CUBIC SPLINE TABLE REPULSION */
537 vfitab = _mm_add_epi32(vfitab,ifour);
538 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
539 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
540 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
541 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
542 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
543 Heps = _mm256_mul_pd(vfeps,H);
544 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
545 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
546 vvdw12 = _mm256_mul_pd(c12_00,VV);
547 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
548 fvdw12 = _mm256_mul_pd(c12_00,FF);
549 vvdw = _mm256_add_pd(vvdw12,vvdw6);
550 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
552 /* Update potential sum for this i atom from the interaction with this j atom. */
553 velec = _mm256_andnot_pd(dummy_mask,velec);
554 velecsum = _mm256_add_pd(velecsum,velec);
555 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
556 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
558 fscal = _mm256_add_pd(felec,fvdw);
560 fscal = _mm256_andnot_pd(dummy_mask,fscal);
562 /* Calculate temporary vectorial force */
563 tx = _mm256_mul_pd(fscal,dx00);
564 ty = _mm256_mul_pd(fscal,dy00);
565 tz = _mm256_mul_pd(fscal,dz00);
567 /* Update vectorial force */
568 fix0 = _mm256_add_pd(fix0,tx);
569 fiy0 = _mm256_add_pd(fiy0,ty);
570 fiz0 = _mm256_add_pd(fiz0,tz);
572 fjx0 = _mm256_add_pd(fjx0,tx);
573 fjy0 = _mm256_add_pd(fjy0,ty);
574 fjz0 = _mm256_add_pd(fjz0,tz);
576 /**************************
577 * CALCULATE INTERACTIONS *
578 **************************/
580 r10 = _mm256_mul_pd(rsq10,rinv10);
581 r10 = _mm256_andnot_pd(dummy_mask,r10);
583 /* Compute parameters for interactions between i and j atoms */
584 qq10 = _mm256_mul_pd(iq1,jq0);
586 /* Calculate table index by multiplying r with table scale and truncate to integer */
587 rt = _mm256_mul_pd(r10,vftabscale);
588 vfitab = _mm256_cvttpd_epi32(rt);
589 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
590 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
592 /* CUBIC SPLINE TABLE ELECTROSTATICS */
593 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
594 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
595 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
596 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
597 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
598 Heps = _mm256_mul_pd(vfeps,H);
599 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
600 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
601 velec = _mm256_mul_pd(qq10,VV);
602 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
603 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velec = _mm256_andnot_pd(dummy_mask,velec);
607 velecsum = _mm256_add_pd(velecsum,velec);
611 fscal = _mm256_andnot_pd(dummy_mask,fscal);
613 /* Calculate temporary vectorial force */
614 tx = _mm256_mul_pd(fscal,dx10);
615 ty = _mm256_mul_pd(fscal,dy10);
616 tz = _mm256_mul_pd(fscal,dz10);
618 /* Update vectorial force */
619 fix1 = _mm256_add_pd(fix1,tx);
620 fiy1 = _mm256_add_pd(fiy1,ty);
621 fiz1 = _mm256_add_pd(fiz1,tz);
623 fjx0 = _mm256_add_pd(fjx0,tx);
624 fjy0 = _mm256_add_pd(fjy0,ty);
625 fjz0 = _mm256_add_pd(fjz0,tz);
627 /**************************
628 * CALCULATE INTERACTIONS *
629 **************************/
631 r20 = _mm256_mul_pd(rsq20,rinv20);
632 r20 = _mm256_andnot_pd(dummy_mask,r20);
634 /* Compute parameters for interactions between i and j atoms */
635 qq20 = _mm256_mul_pd(iq2,jq0);
637 /* Calculate table index by multiplying r with table scale and truncate to integer */
638 rt = _mm256_mul_pd(r20,vftabscale);
639 vfitab = _mm256_cvttpd_epi32(rt);
640 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
641 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
643 /* CUBIC SPLINE TABLE ELECTROSTATICS */
644 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
645 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
646 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
647 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
648 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
649 Heps = _mm256_mul_pd(vfeps,H);
650 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
651 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
652 velec = _mm256_mul_pd(qq20,VV);
653 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
654 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
656 /* Update potential sum for this i atom from the interaction with this j atom. */
657 velec = _mm256_andnot_pd(dummy_mask,velec);
658 velecsum = _mm256_add_pd(velecsum,velec);
662 fscal = _mm256_andnot_pd(dummy_mask,fscal);
664 /* Calculate temporary vectorial force */
665 tx = _mm256_mul_pd(fscal,dx20);
666 ty = _mm256_mul_pd(fscal,dy20);
667 tz = _mm256_mul_pd(fscal,dz20);
669 /* Update vectorial force */
670 fix2 = _mm256_add_pd(fix2,tx);
671 fiy2 = _mm256_add_pd(fiy2,ty);
672 fiz2 = _mm256_add_pd(fiz2,tz);
674 fjx0 = _mm256_add_pd(fjx0,tx);
675 fjy0 = _mm256_add_pd(fjy0,ty);
676 fjz0 = _mm256_add_pd(fjz0,tz);
678 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
679 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
680 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
681 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
683 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
685 /* Inner loop uses 165 flops */
688 /* End of innermost loop */
690 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
691 f+i_coord_offset,fshift+i_shift_offset);
694 /* Update potential energies */
695 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
696 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
698 /* Increment number of inner iterations */
699 inneriter += j_index_end - j_index_start;
701 /* Outer loop uses 20 flops */
704 /* Increment number of outer iterations */
707 /* Update outer/inner flops */
709 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*165);
712 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_256_double
713 * Electrostatics interaction: CubicSplineTable
714 * VdW interaction: CubicSplineTable
715 * Geometry: Water3-Particle
716 * Calculate force/pot: Force
719 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_256_double
720 (t_nblist * gmx_restrict nlist,
721 rvec * gmx_restrict xx,
722 rvec * gmx_restrict ff,
723 t_forcerec * gmx_restrict fr,
724 t_mdatoms * gmx_restrict mdatoms,
725 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
726 t_nrnb * gmx_restrict nrnb)
728 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
729 * just 0 for non-waters.
730 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
731 * jnr indices corresponding to data put in the four positions in the SIMD register.
733 int i_shift_offset,i_coord_offset,outeriter,inneriter;
734 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
735 int jnrA,jnrB,jnrC,jnrD;
736 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
737 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
738 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
739 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
741 real *shiftvec,*fshift,*x,*f;
742 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
744 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
745 real * vdwioffsetptr0;
746 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
747 real * vdwioffsetptr1;
748 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
749 real * vdwioffsetptr2;
750 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
751 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
752 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
753 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
754 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
755 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
756 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
759 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
762 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
763 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
765 __m128i ifour = _mm_set1_epi32(4);
766 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
768 __m256d dummy_mask,cutoff_mask;
769 __m128 tmpmask0,tmpmask1;
770 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
771 __m256d one = _mm256_set1_pd(1.0);
772 __m256d two = _mm256_set1_pd(2.0);
778 jindex = nlist->jindex;
780 shiftidx = nlist->shift;
782 shiftvec = fr->shift_vec[0];
783 fshift = fr->fshift[0];
784 facel = _mm256_set1_pd(fr->epsfac);
785 charge = mdatoms->chargeA;
786 nvdwtype = fr->ntype;
788 vdwtype = mdatoms->typeA;
790 vftab = kernel_data->table_elec_vdw->data;
791 vftabscale = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
793 /* Setup water-specific parameters */
794 inr = nlist->iinr[0];
795 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
796 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
797 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
798 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
800 /* Avoid stupid compiler warnings */
801 jnrA = jnrB = jnrC = jnrD = 0;
810 for(iidx=0;iidx<4*DIM;iidx++)
815 /* Start outer loop over neighborlists */
816 for(iidx=0; iidx<nri; iidx++)
818 /* Load shift vector for this list */
819 i_shift_offset = DIM*shiftidx[iidx];
821 /* Load limits for loop over neighbors */
822 j_index_start = jindex[iidx];
823 j_index_end = jindex[iidx+1];
825 /* Get outer coordinate index */
827 i_coord_offset = DIM*inr;
829 /* Load i particle coords and add shift vector */
830 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
831 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
833 fix0 = _mm256_setzero_pd();
834 fiy0 = _mm256_setzero_pd();
835 fiz0 = _mm256_setzero_pd();
836 fix1 = _mm256_setzero_pd();
837 fiy1 = _mm256_setzero_pd();
838 fiz1 = _mm256_setzero_pd();
839 fix2 = _mm256_setzero_pd();
840 fiy2 = _mm256_setzero_pd();
841 fiz2 = _mm256_setzero_pd();
843 /* Start inner kernel loop */
844 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
847 /* Get j neighbor index, and coordinate index */
852 j_coord_offsetA = DIM*jnrA;
853 j_coord_offsetB = DIM*jnrB;
854 j_coord_offsetC = DIM*jnrC;
855 j_coord_offsetD = DIM*jnrD;
857 /* load j atom coordinates */
858 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
859 x+j_coord_offsetC,x+j_coord_offsetD,
862 /* Calculate displacement vector */
863 dx00 = _mm256_sub_pd(ix0,jx0);
864 dy00 = _mm256_sub_pd(iy0,jy0);
865 dz00 = _mm256_sub_pd(iz0,jz0);
866 dx10 = _mm256_sub_pd(ix1,jx0);
867 dy10 = _mm256_sub_pd(iy1,jy0);
868 dz10 = _mm256_sub_pd(iz1,jz0);
869 dx20 = _mm256_sub_pd(ix2,jx0);
870 dy20 = _mm256_sub_pd(iy2,jy0);
871 dz20 = _mm256_sub_pd(iz2,jz0);
873 /* Calculate squared distance and things based on it */
874 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
875 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
876 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
878 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
879 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
880 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
882 /* Load parameters for j particles */
883 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
884 charge+jnrC+0,charge+jnrD+0);
885 vdwjidx0A = 2*vdwtype[jnrA+0];
886 vdwjidx0B = 2*vdwtype[jnrB+0];
887 vdwjidx0C = 2*vdwtype[jnrC+0];
888 vdwjidx0D = 2*vdwtype[jnrD+0];
890 fjx0 = _mm256_setzero_pd();
891 fjy0 = _mm256_setzero_pd();
892 fjz0 = _mm256_setzero_pd();
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 r00 = _mm256_mul_pd(rsq00,rinv00);
900 /* Compute parameters for interactions between i and j atoms */
901 qq00 = _mm256_mul_pd(iq0,jq0);
902 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
903 vdwioffsetptr0+vdwjidx0B,
904 vdwioffsetptr0+vdwjidx0C,
905 vdwioffsetptr0+vdwjidx0D,
908 /* Calculate table index by multiplying r with table scale and truncate to integer */
909 rt = _mm256_mul_pd(r00,vftabscale);
910 vfitab = _mm256_cvttpd_epi32(rt);
911 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
912 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
914 /* CUBIC SPLINE TABLE ELECTROSTATICS */
915 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
916 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
917 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
918 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
919 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
920 Heps = _mm256_mul_pd(vfeps,H);
921 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
922 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
923 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
925 /* CUBIC SPLINE TABLE DISPERSION */
926 vfitab = _mm_add_epi32(vfitab,ifour);
927 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
928 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
929 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
930 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
931 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
932 Heps = _mm256_mul_pd(vfeps,H);
933 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
934 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
935 fvdw6 = _mm256_mul_pd(c6_00,FF);
937 /* CUBIC SPLINE TABLE REPULSION */
938 vfitab = _mm_add_epi32(vfitab,ifour);
939 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
940 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
941 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
942 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
943 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
944 Heps = _mm256_mul_pd(vfeps,H);
945 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
946 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
947 fvdw12 = _mm256_mul_pd(c12_00,FF);
948 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
950 fscal = _mm256_add_pd(felec,fvdw);
952 /* Calculate temporary vectorial force */
953 tx = _mm256_mul_pd(fscal,dx00);
954 ty = _mm256_mul_pd(fscal,dy00);
955 tz = _mm256_mul_pd(fscal,dz00);
957 /* Update vectorial force */
958 fix0 = _mm256_add_pd(fix0,tx);
959 fiy0 = _mm256_add_pd(fiy0,ty);
960 fiz0 = _mm256_add_pd(fiz0,tz);
962 fjx0 = _mm256_add_pd(fjx0,tx);
963 fjy0 = _mm256_add_pd(fjy0,ty);
964 fjz0 = _mm256_add_pd(fjz0,tz);
966 /**************************
967 * CALCULATE INTERACTIONS *
968 **************************/
970 r10 = _mm256_mul_pd(rsq10,rinv10);
972 /* Compute parameters for interactions between i and j atoms */
973 qq10 = _mm256_mul_pd(iq1,jq0);
975 /* Calculate table index by multiplying r with table scale and truncate to integer */
976 rt = _mm256_mul_pd(r10,vftabscale);
977 vfitab = _mm256_cvttpd_epi32(rt);
978 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
979 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
981 /* CUBIC SPLINE TABLE ELECTROSTATICS */
982 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
983 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
984 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
985 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
986 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
987 Heps = _mm256_mul_pd(vfeps,H);
988 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
989 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
990 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
994 /* Calculate temporary vectorial force */
995 tx = _mm256_mul_pd(fscal,dx10);
996 ty = _mm256_mul_pd(fscal,dy10);
997 tz = _mm256_mul_pd(fscal,dz10);
999 /* Update vectorial force */
1000 fix1 = _mm256_add_pd(fix1,tx);
1001 fiy1 = _mm256_add_pd(fiy1,ty);
1002 fiz1 = _mm256_add_pd(fiz1,tz);
1004 fjx0 = _mm256_add_pd(fjx0,tx);
1005 fjy0 = _mm256_add_pd(fjy0,ty);
1006 fjz0 = _mm256_add_pd(fjz0,tz);
1008 /**************************
1009 * CALCULATE INTERACTIONS *
1010 **************************/
1012 r20 = _mm256_mul_pd(rsq20,rinv20);
1014 /* Compute parameters for interactions between i and j atoms */
1015 qq20 = _mm256_mul_pd(iq2,jq0);
1017 /* Calculate table index by multiplying r with table scale and truncate to integer */
1018 rt = _mm256_mul_pd(r20,vftabscale);
1019 vfitab = _mm256_cvttpd_epi32(rt);
1020 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1021 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1023 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1024 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1025 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1026 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1027 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1028 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1029 Heps = _mm256_mul_pd(vfeps,H);
1030 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1031 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1032 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1036 /* Calculate temporary vectorial force */
1037 tx = _mm256_mul_pd(fscal,dx20);
1038 ty = _mm256_mul_pd(fscal,dy20);
1039 tz = _mm256_mul_pd(fscal,dz20);
1041 /* Update vectorial force */
1042 fix2 = _mm256_add_pd(fix2,tx);
1043 fiy2 = _mm256_add_pd(fiy2,ty);
1044 fiz2 = _mm256_add_pd(fiz2,tz);
1046 fjx0 = _mm256_add_pd(fjx0,tx);
1047 fjy0 = _mm256_add_pd(fjy0,ty);
1048 fjz0 = _mm256_add_pd(fjz0,tz);
1050 fjptrA = f+j_coord_offsetA;
1051 fjptrB = f+j_coord_offsetB;
1052 fjptrC = f+j_coord_offsetC;
1053 fjptrD = f+j_coord_offsetD;
1055 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1057 /* Inner loop uses 142 flops */
1060 if(jidx<j_index_end)
1063 /* Get j neighbor index, and coordinate index */
1064 jnrlistA = jjnr[jidx];
1065 jnrlistB = jjnr[jidx+1];
1066 jnrlistC = jjnr[jidx+2];
1067 jnrlistD = jjnr[jidx+3];
1068 /* Sign of each element will be negative for non-real atoms.
1069 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1070 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1072 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1074 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1075 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1076 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1078 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1079 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1080 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1081 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1082 j_coord_offsetA = DIM*jnrA;
1083 j_coord_offsetB = DIM*jnrB;
1084 j_coord_offsetC = DIM*jnrC;
1085 j_coord_offsetD = DIM*jnrD;
1087 /* load j atom coordinates */
1088 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1089 x+j_coord_offsetC,x+j_coord_offsetD,
1092 /* Calculate displacement vector */
1093 dx00 = _mm256_sub_pd(ix0,jx0);
1094 dy00 = _mm256_sub_pd(iy0,jy0);
1095 dz00 = _mm256_sub_pd(iz0,jz0);
1096 dx10 = _mm256_sub_pd(ix1,jx0);
1097 dy10 = _mm256_sub_pd(iy1,jy0);
1098 dz10 = _mm256_sub_pd(iz1,jz0);
1099 dx20 = _mm256_sub_pd(ix2,jx0);
1100 dy20 = _mm256_sub_pd(iy2,jy0);
1101 dz20 = _mm256_sub_pd(iz2,jz0);
1103 /* Calculate squared distance and things based on it */
1104 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1105 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1106 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1108 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1109 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1110 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1112 /* Load parameters for j particles */
1113 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1114 charge+jnrC+0,charge+jnrD+0);
1115 vdwjidx0A = 2*vdwtype[jnrA+0];
1116 vdwjidx0B = 2*vdwtype[jnrB+0];
1117 vdwjidx0C = 2*vdwtype[jnrC+0];
1118 vdwjidx0D = 2*vdwtype[jnrD+0];
1120 fjx0 = _mm256_setzero_pd();
1121 fjy0 = _mm256_setzero_pd();
1122 fjz0 = _mm256_setzero_pd();
1124 /**************************
1125 * CALCULATE INTERACTIONS *
1126 **************************/
1128 r00 = _mm256_mul_pd(rsq00,rinv00);
1129 r00 = _mm256_andnot_pd(dummy_mask,r00);
1131 /* Compute parameters for interactions between i and j atoms */
1132 qq00 = _mm256_mul_pd(iq0,jq0);
1133 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1134 vdwioffsetptr0+vdwjidx0B,
1135 vdwioffsetptr0+vdwjidx0C,
1136 vdwioffsetptr0+vdwjidx0D,
1139 /* Calculate table index by multiplying r with table scale and truncate to integer */
1140 rt = _mm256_mul_pd(r00,vftabscale);
1141 vfitab = _mm256_cvttpd_epi32(rt);
1142 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1143 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1145 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1146 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1147 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1148 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1149 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1150 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1151 Heps = _mm256_mul_pd(vfeps,H);
1152 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1153 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1154 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
1156 /* CUBIC SPLINE TABLE DISPERSION */
1157 vfitab = _mm_add_epi32(vfitab,ifour);
1158 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1159 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1160 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1161 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1162 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1163 Heps = _mm256_mul_pd(vfeps,H);
1164 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1165 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1166 fvdw6 = _mm256_mul_pd(c6_00,FF);
1168 /* CUBIC SPLINE TABLE REPULSION */
1169 vfitab = _mm_add_epi32(vfitab,ifour);
1170 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1171 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1172 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1173 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1174 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1175 Heps = _mm256_mul_pd(vfeps,H);
1176 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1177 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1178 fvdw12 = _mm256_mul_pd(c12_00,FF);
1179 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1181 fscal = _mm256_add_pd(felec,fvdw);
1183 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1185 /* Calculate temporary vectorial force */
1186 tx = _mm256_mul_pd(fscal,dx00);
1187 ty = _mm256_mul_pd(fscal,dy00);
1188 tz = _mm256_mul_pd(fscal,dz00);
1190 /* Update vectorial force */
1191 fix0 = _mm256_add_pd(fix0,tx);
1192 fiy0 = _mm256_add_pd(fiy0,ty);
1193 fiz0 = _mm256_add_pd(fiz0,tz);
1195 fjx0 = _mm256_add_pd(fjx0,tx);
1196 fjy0 = _mm256_add_pd(fjy0,ty);
1197 fjz0 = _mm256_add_pd(fjz0,tz);
1199 /**************************
1200 * CALCULATE INTERACTIONS *
1201 **************************/
1203 r10 = _mm256_mul_pd(rsq10,rinv10);
1204 r10 = _mm256_andnot_pd(dummy_mask,r10);
1206 /* Compute parameters for interactions between i and j atoms */
1207 qq10 = _mm256_mul_pd(iq1,jq0);
1209 /* Calculate table index by multiplying r with table scale and truncate to integer */
1210 rt = _mm256_mul_pd(r10,vftabscale);
1211 vfitab = _mm256_cvttpd_epi32(rt);
1212 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1213 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1215 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1216 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1217 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1218 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1219 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1220 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1221 Heps = _mm256_mul_pd(vfeps,H);
1222 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1223 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1224 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1228 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1230 /* Calculate temporary vectorial force */
1231 tx = _mm256_mul_pd(fscal,dx10);
1232 ty = _mm256_mul_pd(fscal,dy10);
1233 tz = _mm256_mul_pd(fscal,dz10);
1235 /* Update vectorial force */
1236 fix1 = _mm256_add_pd(fix1,tx);
1237 fiy1 = _mm256_add_pd(fiy1,ty);
1238 fiz1 = _mm256_add_pd(fiz1,tz);
1240 fjx0 = _mm256_add_pd(fjx0,tx);
1241 fjy0 = _mm256_add_pd(fjy0,ty);
1242 fjz0 = _mm256_add_pd(fjz0,tz);
1244 /**************************
1245 * CALCULATE INTERACTIONS *
1246 **************************/
1248 r20 = _mm256_mul_pd(rsq20,rinv20);
1249 r20 = _mm256_andnot_pd(dummy_mask,r20);
1251 /* Compute parameters for interactions between i and j atoms */
1252 qq20 = _mm256_mul_pd(iq2,jq0);
1254 /* Calculate table index by multiplying r with table scale and truncate to integer */
1255 rt = _mm256_mul_pd(r20,vftabscale);
1256 vfitab = _mm256_cvttpd_epi32(rt);
1257 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1258 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1260 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1261 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1262 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1263 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1264 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1265 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1266 Heps = _mm256_mul_pd(vfeps,H);
1267 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1268 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1269 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1273 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1275 /* Calculate temporary vectorial force */
1276 tx = _mm256_mul_pd(fscal,dx20);
1277 ty = _mm256_mul_pd(fscal,dy20);
1278 tz = _mm256_mul_pd(fscal,dz20);
1280 /* Update vectorial force */
1281 fix2 = _mm256_add_pd(fix2,tx);
1282 fiy2 = _mm256_add_pd(fiy2,ty);
1283 fiz2 = _mm256_add_pd(fiz2,tz);
1285 fjx0 = _mm256_add_pd(fjx0,tx);
1286 fjy0 = _mm256_add_pd(fjy0,ty);
1287 fjz0 = _mm256_add_pd(fjz0,tz);
1289 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1290 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1291 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1292 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1294 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1296 /* Inner loop uses 145 flops */
1299 /* End of innermost loop */
1301 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1302 f+i_coord_offset,fshift+i_shift_offset);
1304 /* Increment number of inner iterations */
1305 inneriter += j_index_end - j_index_start;
1307 /* Outer loop uses 18 flops */
1310 /* Increment number of outer iterations */
1313 /* Update outer/inner flops */
1315 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*145);