2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013, 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 sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gmx_math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_double
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
100 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128i ifour = _mm_set1_epi32(4);
103 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
105 __m128d dummy_mask,cutoff_mask;
106 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
107 __m128d one = _mm_set1_pd(1.0);
108 __m128d two = _mm_set1_pd(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_pd(fr->epsfac);
121 charge = mdatoms->chargeA;
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 vftab = kernel_data->table_elec_vdw->data;
127 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
132 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
133 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
134 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
136 /* Avoid stupid compiler warnings */
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
160 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
162 fix0 = _mm_setzero_pd();
163 fiy0 = _mm_setzero_pd();
164 fiz0 = _mm_setzero_pd();
165 fix1 = _mm_setzero_pd();
166 fiy1 = _mm_setzero_pd();
167 fiz1 = _mm_setzero_pd();
168 fix2 = _mm_setzero_pd();
169 fiy2 = _mm_setzero_pd();
170 fiz2 = _mm_setzero_pd();
172 /* Reset potential sums */
173 velecsum = _mm_setzero_pd();
174 vvdwsum = _mm_setzero_pd();
176 /* Start inner kernel loop */
177 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
180 /* Get j neighbor index, and coordinate index */
183 j_coord_offsetA = DIM*jnrA;
184 j_coord_offsetB = DIM*jnrB;
186 /* load j atom coordinates */
187 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
190 /* Calculate displacement vector */
191 dx00 = _mm_sub_pd(ix0,jx0);
192 dy00 = _mm_sub_pd(iy0,jy0);
193 dz00 = _mm_sub_pd(iz0,jz0);
194 dx10 = _mm_sub_pd(ix1,jx0);
195 dy10 = _mm_sub_pd(iy1,jy0);
196 dz10 = _mm_sub_pd(iz1,jz0);
197 dx20 = _mm_sub_pd(ix2,jx0);
198 dy20 = _mm_sub_pd(iy2,jy0);
199 dz20 = _mm_sub_pd(iz2,jz0);
201 /* Calculate squared distance and things based on it */
202 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
203 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
204 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
206 rinv00 = gmx_mm_invsqrt_pd(rsq00);
207 rinv10 = gmx_mm_invsqrt_pd(rsq10);
208 rinv20 = gmx_mm_invsqrt_pd(rsq20);
210 /* Load parameters for j particles */
211 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
212 vdwjidx0A = 2*vdwtype[jnrA+0];
213 vdwjidx0B = 2*vdwtype[jnrB+0];
215 fjx0 = _mm_setzero_pd();
216 fjy0 = _mm_setzero_pd();
217 fjz0 = _mm_setzero_pd();
219 /**************************
220 * CALCULATE INTERACTIONS *
221 **************************/
223 r00 = _mm_mul_pd(rsq00,rinv00);
225 /* Compute parameters for interactions between i and j atoms */
226 qq00 = _mm_mul_pd(iq0,jq0);
227 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
228 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
230 /* Calculate table index by multiplying r with table scale and truncate to integer */
231 rt = _mm_mul_pd(r00,vftabscale);
232 vfitab = _mm_cvttpd_epi32(rt);
233 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
234 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
236 /* CUBIC SPLINE TABLE ELECTROSTATICS */
237 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
238 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
239 GMX_MM_TRANSPOSE2_PD(Y,F);
240 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
241 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
242 GMX_MM_TRANSPOSE2_PD(G,H);
243 Heps = _mm_mul_pd(vfeps,H);
244 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
245 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
246 velec = _mm_mul_pd(qq00,VV);
247 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
248 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
250 /* CUBIC SPLINE TABLE DISPERSION */
251 vfitab = _mm_add_epi32(vfitab,ifour);
252 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
253 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
254 GMX_MM_TRANSPOSE2_PD(Y,F);
255 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
256 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
257 GMX_MM_TRANSPOSE2_PD(G,H);
258 Heps = _mm_mul_pd(vfeps,H);
259 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
260 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
261 vvdw6 = _mm_mul_pd(c6_00,VV);
262 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
263 fvdw6 = _mm_mul_pd(c6_00,FF);
265 /* CUBIC SPLINE TABLE REPULSION */
266 vfitab = _mm_add_epi32(vfitab,ifour);
267 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
268 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
269 GMX_MM_TRANSPOSE2_PD(Y,F);
270 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
271 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
272 GMX_MM_TRANSPOSE2_PD(G,H);
273 Heps = _mm_mul_pd(vfeps,H);
274 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
275 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
276 vvdw12 = _mm_mul_pd(c12_00,VV);
277 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
278 fvdw12 = _mm_mul_pd(c12_00,FF);
279 vvdw = _mm_add_pd(vvdw12,vvdw6);
280 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
282 /* Update potential sum for this i atom from the interaction with this j atom. */
283 velecsum = _mm_add_pd(velecsum,velec);
284 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
286 fscal = _mm_add_pd(felec,fvdw);
288 /* Calculate temporary vectorial force */
289 tx = _mm_mul_pd(fscal,dx00);
290 ty = _mm_mul_pd(fscal,dy00);
291 tz = _mm_mul_pd(fscal,dz00);
293 /* Update vectorial force */
294 fix0 = _mm_add_pd(fix0,tx);
295 fiy0 = _mm_add_pd(fiy0,ty);
296 fiz0 = _mm_add_pd(fiz0,tz);
298 fjx0 = _mm_add_pd(fjx0,tx);
299 fjy0 = _mm_add_pd(fjy0,ty);
300 fjz0 = _mm_add_pd(fjz0,tz);
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
306 r10 = _mm_mul_pd(rsq10,rinv10);
308 /* Compute parameters for interactions between i and j atoms */
309 qq10 = _mm_mul_pd(iq1,jq0);
311 /* Calculate table index by multiplying r with table scale and truncate to integer */
312 rt = _mm_mul_pd(r10,vftabscale);
313 vfitab = _mm_cvttpd_epi32(rt);
314 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
315 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
317 /* CUBIC SPLINE TABLE ELECTROSTATICS */
318 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
319 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
320 GMX_MM_TRANSPOSE2_PD(Y,F);
321 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
322 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
323 GMX_MM_TRANSPOSE2_PD(G,H);
324 Heps = _mm_mul_pd(vfeps,H);
325 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
326 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
327 velec = _mm_mul_pd(qq10,VV);
328 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
329 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
331 /* Update potential sum for this i atom from the interaction with this j atom. */
332 velecsum = _mm_add_pd(velecsum,velec);
336 /* Calculate temporary vectorial force */
337 tx = _mm_mul_pd(fscal,dx10);
338 ty = _mm_mul_pd(fscal,dy10);
339 tz = _mm_mul_pd(fscal,dz10);
341 /* Update vectorial force */
342 fix1 = _mm_add_pd(fix1,tx);
343 fiy1 = _mm_add_pd(fiy1,ty);
344 fiz1 = _mm_add_pd(fiz1,tz);
346 fjx0 = _mm_add_pd(fjx0,tx);
347 fjy0 = _mm_add_pd(fjy0,ty);
348 fjz0 = _mm_add_pd(fjz0,tz);
350 /**************************
351 * CALCULATE INTERACTIONS *
352 **************************/
354 r20 = _mm_mul_pd(rsq20,rinv20);
356 /* Compute parameters for interactions between i and j atoms */
357 qq20 = _mm_mul_pd(iq2,jq0);
359 /* Calculate table index by multiplying r with table scale and truncate to integer */
360 rt = _mm_mul_pd(r20,vftabscale);
361 vfitab = _mm_cvttpd_epi32(rt);
362 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
363 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
365 /* CUBIC SPLINE TABLE ELECTROSTATICS */
366 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
367 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
368 GMX_MM_TRANSPOSE2_PD(Y,F);
369 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
370 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
371 GMX_MM_TRANSPOSE2_PD(G,H);
372 Heps = _mm_mul_pd(vfeps,H);
373 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
374 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
375 velec = _mm_mul_pd(qq20,VV);
376 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
377 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velecsum = _mm_add_pd(velecsum,velec);
384 /* Calculate temporary vectorial force */
385 tx = _mm_mul_pd(fscal,dx20);
386 ty = _mm_mul_pd(fscal,dy20);
387 tz = _mm_mul_pd(fscal,dz20);
389 /* Update vectorial force */
390 fix2 = _mm_add_pd(fix2,tx);
391 fiy2 = _mm_add_pd(fiy2,ty);
392 fiz2 = _mm_add_pd(fiz2,tz);
394 fjx0 = _mm_add_pd(fjx0,tx);
395 fjy0 = _mm_add_pd(fjy0,ty);
396 fjz0 = _mm_add_pd(fjz0,tz);
398 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
400 /* Inner loop uses 162 flops */
407 j_coord_offsetA = DIM*jnrA;
409 /* load j atom coordinates */
410 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
413 /* Calculate displacement vector */
414 dx00 = _mm_sub_pd(ix0,jx0);
415 dy00 = _mm_sub_pd(iy0,jy0);
416 dz00 = _mm_sub_pd(iz0,jz0);
417 dx10 = _mm_sub_pd(ix1,jx0);
418 dy10 = _mm_sub_pd(iy1,jy0);
419 dz10 = _mm_sub_pd(iz1,jz0);
420 dx20 = _mm_sub_pd(ix2,jx0);
421 dy20 = _mm_sub_pd(iy2,jy0);
422 dz20 = _mm_sub_pd(iz2,jz0);
424 /* Calculate squared distance and things based on it */
425 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
426 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
427 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
429 rinv00 = gmx_mm_invsqrt_pd(rsq00);
430 rinv10 = gmx_mm_invsqrt_pd(rsq10);
431 rinv20 = gmx_mm_invsqrt_pd(rsq20);
433 /* Load parameters for j particles */
434 jq0 = _mm_load_sd(charge+jnrA+0);
435 vdwjidx0A = 2*vdwtype[jnrA+0];
437 fjx0 = _mm_setzero_pd();
438 fjy0 = _mm_setzero_pd();
439 fjz0 = _mm_setzero_pd();
441 /**************************
442 * CALCULATE INTERACTIONS *
443 **************************/
445 r00 = _mm_mul_pd(rsq00,rinv00);
447 /* Compute parameters for interactions between i and j atoms */
448 qq00 = _mm_mul_pd(iq0,jq0);
449 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
451 /* Calculate table index by multiplying r with table scale and truncate to integer */
452 rt = _mm_mul_pd(r00,vftabscale);
453 vfitab = _mm_cvttpd_epi32(rt);
454 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
455 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
457 /* CUBIC SPLINE TABLE ELECTROSTATICS */
458 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
459 F = _mm_setzero_pd();
460 GMX_MM_TRANSPOSE2_PD(Y,F);
461 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
462 H = _mm_setzero_pd();
463 GMX_MM_TRANSPOSE2_PD(G,H);
464 Heps = _mm_mul_pd(vfeps,H);
465 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
466 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
467 velec = _mm_mul_pd(qq00,VV);
468 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
469 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
471 /* CUBIC SPLINE TABLE DISPERSION */
472 vfitab = _mm_add_epi32(vfitab,ifour);
473 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
474 F = _mm_setzero_pd();
475 GMX_MM_TRANSPOSE2_PD(Y,F);
476 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
477 H = _mm_setzero_pd();
478 GMX_MM_TRANSPOSE2_PD(G,H);
479 Heps = _mm_mul_pd(vfeps,H);
480 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
481 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
482 vvdw6 = _mm_mul_pd(c6_00,VV);
483 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
484 fvdw6 = _mm_mul_pd(c6_00,FF);
486 /* CUBIC SPLINE TABLE REPULSION */
487 vfitab = _mm_add_epi32(vfitab,ifour);
488 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
489 F = _mm_setzero_pd();
490 GMX_MM_TRANSPOSE2_PD(Y,F);
491 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
492 H = _mm_setzero_pd();
493 GMX_MM_TRANSPOSE2_PD(G,H);
494 Heps = _mm_mul_pd(vfeps,H);
495 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
496 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
497 vvdw12 = _mm_mul_pd(c12_00,VV);
498 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
499 fvdw12 = _mm_mul_pd(c12_00,FF);
500 vvdw = _mm_add_pd(vvdw12,vvdw6);
501 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
503 /* Update potential sum for this i atom from the interaction with this j atom. */
504 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
505 velecsum = _mm_add_pd(velecsum,velec);
506 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
507 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
509 fscal = _mm_add_pd(felec,fvdw);
511 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
513 /* Calculate temporary vectorial force */
514 tx = _mm_mul_pd(fscal,dx00);
515 ty = _mm_mul_pd(fscal,dy00);
516 tz = _mm_mul_pd(fscal,dz00);
518 /* Update vectorial force */
519 fix0 = _mm_add_pd(fix0,tx);
520 fiy0 = _mm_add_pd(fiy0,ty);
521 fiz0 = _mm_add_pd(fiz0,tz);
523 fjx0 = _mm_add_pd(fjx0,tx);
524 fjy0 = _mm_add_pd(fjy0,ty);
525 fjz0 = _mm_add_pd(fjz0,tz);
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
531 r10 = _mm_mul_pd(rsq10,rinv10);
533 /* Compute parameters for interactions between i and j atoms */
534 qq10 = _mm_mul_pd(iq1,jq0);
536 /* Calculate table index by multiplying r with table scale and truncate to integer */
537 rt = _mm_mul_pd(r10,vftabscale);
538 vfitab = _mm_cvttpd_epi32(rt);
539 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
540 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
542 /* CUBIC SPLINE TABLE ELECTROSTATICS */
543 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
544 F = _mm_setzero_pd();
545 GMX_MM_TRANSPOSE2_PD(Y,F);
546 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
547 H = _mm_setzero_pd();
548 GMX_MM_TRANSPOSE2_PD(G,H);
549 Heps = _mm_mul_pd(vfeps,H);
550 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
551 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
552 velec = _mm_mul_pd(qq10,VV);
553 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
554 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
558 velecsum = _mm_add_pd(velecsum,velec);
562 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
564 /* Calculate temporary vectorial force */
565 tx = _mm_mul_pd(fscal,dx10);
566 ty = _mm_mul_pd(fscal,dy10);
567 tz = _mm_mul_pd(fscal,dz10);
569 /* Update vectorial force */
570 fix1 = _mm_add_pd(fix1,tx);
571 fiy1 = _mm_add_pd(fiy1,ty);
572 fiz1 = _mm_add_pd(fiz1,tz);
574 fjx0 = _mm_add_pd(fjx0,tx);
575 fjy0 = _mm_add_pd(fjy0,ty);
576 fjz0 = _mm_add_pd(fjz0,tz);
578 /**************************
579 * CALCULATE INTERACTIONS *
580 **************************/
582 r20 = _mm_mul_pd(rsq20,rinv20);
584 /* Compute parameters for interactions between i and j atoms */
585 qq20 = _mm_mul_pd(iq2,jq0);
587 /* Calculate table index by multiplying r with table scale and truncate to integer */
588 rt = _mm_mul_pd(r20,vftabscale);
589 vfitab = _mm_cvttpd_epi32(rt);
590 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
591 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
593 /* CUBIC SPLINE TABLE ELECTROSTATICS */
594 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
595 F = _mm_setzero_pd();
596 GMX_MM_TRANSPOSE2_PD(Y,F);
597 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
598 H = _mm_setzero_pd();
599 GMX_MM_TRANSPOSE2_PD(G,H);
600 Heps = _mm_mul_pd(vfeps,H);
601 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
602 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
603 velec = _mm_mul_pd(qq20,VV);
604 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
605 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
607 /* Update potential sum for this i atom from the interaction with this j atom. */
608 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
609 velecsum = _mm_add_pd(velecsum,velec);
613 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
615 /* Calculate temporary vectorial force */
616 tx = _mm_mul_pd(fscal,dx20);
617 ty = _mm_mul_pd(fscal,dy20);
618 tz = _mm_mul_pd(fscal,dz20);
620 /* Update vectorial force */
621 fix2 = _mm_add_pd(fix2,tx);
622 fiy2 = _mm_add_pd(fiy2,ty);
623 fiz2 = _mm_add_pd(fiz2,tz);
625 fjx0 = _mm_add_pd(fjx0,tx);
626 fjy0 = _mm_add_pd(fjy0,ty);
627 fjz0 = _mm_add_pd(fjz0,tz);
629 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
631 /* Inner loop uses 162 flops */
634 /* End of innermost loop */
636 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
637 f+i_coord_offset,fshift+i_shift_offset);
640 /* Update potential energies */
641 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
642 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
644 /* Increment number of inner iterations */
645 inneriter += j_index_end - j_index_start;
647 /* Outer loop uses 20 flops */
650 /* Increment number of outer iterations */
653 /* Update outer/inner flops */
655 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*162);
658 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_double
659 * Electrostatics interaction: CubicSplineTable
660 * VdW interaction: CubicSplineTable
661 * Geometry: Water3-Particle
662 * Calculate force/pot: Force
665 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_double
666 (t_nblist * gmx_restrict nlist,
667 rvec * gmx_restrict xx,
668 rvec * gmx_restrict ff,
669 t_forcerec * gmx_restrict fr,
670 t_mdatoms * gmx_restrict mdatoms,
671 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
672 t_nrnb * gmx_restrict nrnb)
674 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
675 * just 0 for non-waters.
676 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
677 * jnr indices corresponding to data put in the four positions in the SIMD register.
679 int i_shift_offset,i_coord_offset,outeriter,inneriter;
680 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
682 int j_coord_offsetA,j_coord_offsetB;
683 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
685 real *shiftvec,*fshift,*x,*f;
686 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
688 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
690 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
692 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
693 int vdwjidx0A,vdwjidx0B;
694 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
695 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
696 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
697 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
698 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
701 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
704 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
705 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
707 __m128i ifour = _mm_set1_epi32(4);
708 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
710 __m128d dummy_mask,cutoff_mask;
711 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
712 __m128d one = _mm_set1_pd(1.0);
713 __m128d two = _mm_set1_pd(2.0);
719 jindex = nlist->jindex;
721 shiftidx = nlist->shift;
723 shiftvec = fr->shift_vec[0];
724 fshift = fr->fshift[0];
725 facel = _mm_set1_pd(fr->epsfac);
726 charge = mdatoms->chargeA;
727 nvdwtype = fr->ntype;
729 vdwtype = mdatoms->typeA;
731 vftab = kernel_data->table_elec_vdw->data;
732 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
734 /* Setup water-specific parameters */
735 inr = nlist->iinr[0];
736 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
737 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
738 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
739 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
741 /* Avoid stupid compiler warnings */
749 /* Start outer loop over neighborlists */
750 for(iidx=0; iidx<nri; iidx++)
752 /* Load shift vector for this list */
753 i_shift_offset = DIM*shiftidx[iidx];
755 /* Load limits for loop over neighbors */
756 j_index_start = jindex[iidx];
757 j_index_end = jindex[iidx+1];
759 /* Get outer coordinate index */
761 i_coord_offset = DIM*inr;
763 /* Load i particle coords and add shift vector */
764 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
765 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
767 fix0 = _mm_setzero_pd();
768 fiy0 = _mm_setzero_pd();
769 fiz0 = _mm_setzero_pd();
770 fix1 = _mm_setzero_pd();
771 fiy1 = _mm_setzero_pd();
772 fiz1 = _mm_setzero_pd();
773 fix2 = _mm_setzero_pd();
774 fiy2 = _mm_setzero_pd();
775 fiz2 = _mm_setzero_pd();
777 /* Start inner kernel loop */
778 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
781 /* Get j neighbor index, and coordinate index */
784 j_coord_offsetA = DIM*jnrA;
785 j_coord_offsetB = DIM*jnrB;
787 /* load j atom coordinates */
788 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
791 /* Calculate displacement vector */
792 dx00 = _mm_sub_pd(ix0,jx0);
793 dy00 = _mm_sub_pd(iy0,jy0);
794 dz00 = _mm_sub_pd(iz0,jz0);
795 dx10 = _mm_sub_pd(ix1,jx0);
796 dy10 = _mm_sub_pd(iy1,jy0);
797 dz10 = _mm_sub_pd(iz1,jz0);
798 dx20 = _mm_sub_pd(ix2,jx0);
799 dy20 = _mm_sub_pd(iy2,jy0);
800 dz20 = _mm_sub_pd(iz2,jz0);
802 /* Calculate squared distance and things based on it */
803 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
804 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
805 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
807 rinv00 = gmx_mm_invsqrt_pd(rsq00);
808 rinv10 = gmx_mm_invsqrt_pd(rsq10);
809 rinv20 = gmx_mm_invsqrt_pd(rsq20);
811 /* Load parameters for j particles */
812 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
813 vdwjidx0A = 2*vdwtype[jnrA+0];
814 vdwjidx0B = 2*vdwtype[jnrB+0];
816 fjx0 = _mm_setzero_pd();
817 fjy0 = _mm_setzero_pd();
818 fjz0 = _mm_setzero_pd();
820 /**************************
821 * CALCULATE INTERACTIONS *
822 **************************/
824 r00 = _mm_mul_pd(rsq00,rinv00);
826 /* Compute parameters for interactions between i and j atoms */
827 qq00 = _mm_mul_pd(iq0,jq0);
828 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
829 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
831 /* Calculate table index by multiplying r with table scale and truncate to integer */
832 rt = _mm_mul_pd(r00,vftabscale);
833 vfitab = _mm_cvttpd_epi32(rt);
834 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
835 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
837 /* CUBIC SPLINE TABLE ELECTROSTATICS */
838 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
839 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
840 GMX_MM_TRANSPOSE2_PD(Y,F);
841 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
842 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
843 GMX_MM_TRANSPOSE2_PD(G,H);
844 Heps = _mm_mul_pd(vfeps,H);
845 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
846 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
847 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
849 /* CUBIC SPLINE TABLE DISPERSION */
850 vfitab = _mm_add_epi32(vfitab,ifour);
851 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
852 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
853 GMX_MM_TRANSPOSE2_PD(Y,F);
854 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
855 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
856 GMX_MM_TRANSPOSE2_PD(G,H);
857 Heps = _mm_mul_pd(vfeps,H);
858 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
859 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
860 fvdw6 = _mm_mul_pd(c6_00,FF);
862 /* CUBIC SPLINE TABLE REPULSION */
863 vfitab = _mm_add_epi32(vfitab,ifour);
864 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
865 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
866 GMX_MM_TRANSPOSE2_PD(Y,F);
867 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
868 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
869 GMX_MM_TRANSPOSE2_PD(G,H);
870 Heps = _mm_mul_pd(vfeps,H);
871 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
872 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
873 fvdw12 = _mm_mul_pd(c12_00,FF);
874 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
876 fscal = _mm_add_pd(felec,fvdw);
878 /* Calculate temporary vectorial force */
879 tx = _mm_mul_pd(fscal,dx00);
880 ty = _mm_mul_pd(fscal,dy00);
881 tz = _mm_mul_pd(fscal,dz00);
883 /* Update vectorial force */
884 fix0 = _mm_add_pd(fix0,tx);
885 fiy0 = _mm_add_pd(fiy0,ty);
886 fiz0 = _mm_add_pd(fiz0,tz);
888 fjx0 = _mm_add_pd(fjx0,tx);
889 fjy0 = _mm_add_pd(fjy0,ty);
890 fjz0 = _mm_add_pd(fjz0,tz);
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 r10 = _mm_mul_pd(rsq10,rinv10);
898 /* Compute parameters for interactions between i and j atoms */
899 qq10 = _mm_mul_pd(iq1,jq0);
901 /* Calculate table index by multiplying r with table scale and truncate to integer */
902 rt = _mm_mul_pd(r10,vftabscale);
903 vfitab = _mm_cvttpd_epi32(rt);
904 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
905 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
907 /* CUBIC SPLINE TABLE ELECTROSTATICS */
908 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
909 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
910 GMX_MM_TRANSPOSE2_PD(Y,F);
911 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
912 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
913 GMX_MM_TRANSPOSE2_PD(G,H);
914 Heps = _mm_mul_pd(vfeps,H);
915 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
916 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
917 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
921 /* Calculate temporary vectorial force */
922 tx = _mm_mul_pd(fscal,dx10);
923 ty = _mm_mul_pd(fscal,dy10);
924 tz = _mm_mul_pd(fscal,dz10);
926 /* Update vectorial force */
927 fix1 = _mm_add_pd(fix1,tx);
928 fiy1 = _mm_add_pd(fiy1,ty);
929 fiz1 = _mm_add_pd(fiz1,tz);
931 fjx0 = _mm_add_pd(fjx0,tx);
932 fjy0 = _mm_add_pd(fjy0,ty);
933 fjz0 = _mm_add_pd(fjz0,tz);
935 /**************************
936 * CALCULATE INTERACTIONS *
937 **************************/
939 r20 = _mm_mul_pd(rsq20,rinv20);
941 /* Compute parameters for interactions between i and j atoms */
942 qq20 = _mm_mul_pd(iq2,jq0);
944 /* Calculate table index by multiplying r with table scale and truncate to integer */
945 rt = _mm_mul_pd(r20,vftabscale);
946 vfitab = _mm_cvttpd_epi32(rt);
947 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
948 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
950 /* CUBIC SPLINE TABLE ELECTROSTATICS */
951 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
952 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
953 GMX_MM_TRANSPOSE2_PD(Y,F);
954 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
955 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
956 GMX_MM_TRANSPOSE2_PD(G,H);
957 Heps = _mm_mul_pd(vfeps,H);
958 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
959 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
960 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
964 /* Calculate temporary vectorial force */
965 tx = _mm_mul_pd(fscal,dx20);
966 ty = _mm_mul_pd(fscal,dy20);
967 tz = _mm_mul_pd(fscal,dz20);
969 /* Update vectorial force */
970 fix2 = _mm_add_pd(fix2,tx);
971 fiy2 = _mm_add_pd(fiy2,ty);
972 fiz2 = _mm_add_pd(fiz2,tz);
974 fjx0 = _mm_add_pd(fjx0,tx);
975 fjy0 = _mm_add_pd(fjy0,ty);
976 fjz0 = _mm_add_pd(fjz0,tz);
978 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
980 /* Inner loop uses 142 flops */
987 j_coord_offsetA = DIM*jnrA;
989 /* load j atom coordinates */
990 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
993 /* Calculate displacement vector */
994 dx00 = _mm_sub_pd(ix0,jx0);
995 dy00 = _mm_sub_pd(iy0,jy0);
996 dz00 = _mm_sub_pd(iz0,jz0);
997 dx10 = _mm_sub_pd(ix1,jx0);
998 dy10 = _mm_sub_pd(iy1,jy0);
999 dz10 = _mm_sub_pd(iz1,jz0);
1000 dx20 = _mm_sub_pd(ix2,jx0);
1001 dy20 = _mm_sub_pd(iy2,jy0);
1002 dz20 = _mm_sub_pd(iz2,jz0);
1004 /* Calculate squared distance and things based on it */
1005 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1006 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1007 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1009 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1010 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1011 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1013 /* Load parameters for j particles */
1014 jq0 = _mm_load_sd(charge+jnrA+0);
1015 vdwjidx0A = 2*vdwtype[jnrA+0];
1017 fjx0 = _mm_setzero_pd();
1018 fjy0 = _mm_setzero_pd();
1019 fjz0 = _mm_setzero_pd();
1021 /**************************
1022 * CALCULATE INTERACTIONS *
1023 **************************/
1025 r00 = _mm_mul_pd(rsq00,rinv00);
1027 /* Compute parameters for interactions between i and j atoms */
1028 qq00 = _mm_mul_pd(iq0,jq0);
1029 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1031 /* Calculate table index by multiplying r with table scale and truncate to integer */
1032 rt = _mm_mul_pd(r00,vftabscale);
1033 vfitab = _mm_cvttpd_epi32(rt);
1034 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1035 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1037 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1038 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1039 F = _mm_setzero_pd();
1040 GMX_MM_TRANSPOSE2_PD(Y,F);
1041 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1042 H = _mm_setzero_pd();
1043 GMX_MM_TRANSPOSE2_PD(G,H);
1044 Heps = _mm_mul_pd(vfeps,H);
1045 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1046 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1047 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1049 /* CUBIC SPLINE TABLE DISPERSION */
1050 vfitab = _mm_add_epi32(vfitab,ifour);
1051 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1052 F = _mm_setzero_pd();
1053 GMX_MM_TRANSPOSE2_PD(Y,F);
1054 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1055 H = _mm_setzero_pd();
1056 GMX_MM_TRANSPOSE2_PD(G,H);
1057 Heps = _mm_mul_pd(vfeps,H);
1058 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1059 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1060 fvdw6 = _mm_mul_pd(c6_00,FF);
1062 /* CUBIC SPLINE TABLE REPULSION */
1063 vfitab = _mm_add_epi32(vfitab,ifour);
1064 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1065 F = _mm_setzero_pd();
1066 GMX_MM_TRANSPOSE2_PD(Y,F);
1067 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1068 H = _mm_setzero_pd();
1069 GMX_MM_TRANSPOSE2_PD(G,H);
1070 Heps = _mm_mul_pd(vfeps,H);
1071 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1072 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1073 fvdw12 = _mm_mul_pd(c12_00,FF);
1074 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1076 fscal = _mm_add_pd(felec,fvdw);
1078 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1080 /* Calculate temporary vectorial force */
1081 tx = _mm_mul_pd(fscal,dx00);
1082 ty = _mm_mul_pd(fscal,dy00);
1083 tz = _mm_mul_pd(fscal,dz00);
1085 /* Update vectorial force */
1086 fix0 = _mm_add_pd(fix0,tx);
1087 fiy0 = _mm_add_pd(fiy0,ty);
1088 fiz0 = _mm_add_pd(fiz0,tz);
1090 fjx0 = _mm_add_pd(fjx0,tx);
1091 fjy0 = _mm_add_pd(fjy0,ty);
1092 fjz0 = _mm_add_pd(fjz0,tz);
1094 /**************************
1095 * CALCULATE INTERACTIONS *
1096 **************************/
1098 r10 = _mm_mul_pd(rsq10,rinv10);
1100 /* Compute parameters for interactions between i and j atoms */
1101 qq10 = _mm_mul_pd(iq1,jq0);
1103 /* Calculate table index by multiplying r with table scale and truncate to integer */
1104 rt = _mm_mul_pd(r10,vftabscale);
1105 vfitab = _mm_cvttpd_epi32(rt);
1106 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1107 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1109 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1110 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1111 F = _mm_setzero_pd();
1112 GMX_MM_TRANSPOSE2_PD(Y,F);
1113 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1114 H = _mm_setzero_pd();
1115 GMX_MM_TRANSPOSE2_PD(G,H);
1116 Heps = _mm_mul_pd(vfeps,H);
1117 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1118 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1119 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1123 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1125 /* Calculate temporary vectorial force */
1126 tx = _mm_mul_pd(fscal,dx10);
1127 ty = _mm_mul_pd(fscal,dy10);
1128 tz = _mm_mul_pd(fscal,dz10);
1130 /* Update vectorial force */
1131 fix1 = _mm_add_pd(fix1,tx);
1132 fiy1 = _mm_add_pd(fiy1,ty);
1133 fiz1 = _mm_add_pd(fiz1,tz);
1135 fjx0 = _mm_add_pd(fjx0,tx);
1136 fjy0 = _mm_add_pd(fjy0,ty);
1137 fjz0 = _mm_add_pd(fjz0,tz);
1139 /**************************
1140 * CALCULATE INTERACTIONS *
1141 **************************/
1143 r20 = _mm_mul_pd(rsq20,rinv20);
1145 /* Compute parameters for interactions between i and j atoms */
1146 qq20 = _mm_mul_pd(iq2,jq0);
1148 /* Calculate table index by multiplying r with table scale and truncate to integer */
1149 rt = _mm_mul_pd(r20,vftabscale);
1150 vfitab = _mm_cvttpd_epi32(rt);
1151 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1152 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1154 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1155 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1156 F = _mm_setzero_pd();
1157 GMX_MM_TRANSPOSE2_PD(Y,F);
1158 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1159 H = _mm_setzero_pd();
1160 GMX_MM_TRANSPOSE2_PD(G,H);
1161 Heps = _mm_mul_pd(vfeps,H);
1162 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1163 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1164 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1168 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1170 /* Calculate temporary vectorial force */
1171 tx = _mm_mul_pd(fscal,dx20);
1172 ty = _mm_mul_pd(fscal,dy20);
1173 tz = _mm_mul_pd(fscal,dz20);
1175 /* Update vectorial force */
1176 fix2 = _mm_add_pd(fix2,tx);
1177 fiy2 = _mm_add_pd(fiy2,ty);
1178 fiz2 = _mm_add_pd(fiz2,tz);
1180 fjx0 = _mm_add_pd(fjx0,tx);
1181 fjy0 = _mm_add_pd(fjy0,ty);
1182 fjz0 = _mm_add_pd(fjz0,tz);
1184 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1186 /* Inner loop uses 142 flops */
1189 /* End of innermost loop */
1191 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1192 f+i_coord_offset,fshift+i_shift_offset);
1194 /* Increment number of inner iterations */
1195 inneriter += j_index_end - j_index_start;
1197 /* Outer loop uses 18 flops */
1200 /* Increment number of outer iterations */
1203 /* Update outer/inner flops */
1205 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*142);