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 sse4_1_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_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse4_1_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_sse4_1_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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
100 __m128i ifour = _mm_set1_epi32(4);
101 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
124 vftab = kernel_data->table_elec_vdw->data;
125 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
130 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
131 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
132 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
134 /* Avoid stupid compiler warnings */
142 /* Start outer loop over neighborlists */
143 for(iidx=0; iidx<nri; iidx++)
145 /* Load shift vector for this list */
146 i_shift_offset = DIM*shiftidx[iidx];
148 /* Load limits for loop over neighbors */
149 j_index_start = jindex[iidx];
150 j_index_end = jindex[iidx+1];
152 /* Get outer coordinate index */
154 i_coord_offset = DIM*inr;
156 /* Load i particle coords and add shift vector */
157 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
158 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
160 fix0 = _mm_setzero_pd();
161 fiy0 = _mm_setzero_pd();
162 fiz0 = _mm_setzero_pd();
163 fix1 = _mm_setzero_pd();
164 fiy1 = _mm_setzero_pd();
165 fiz1 = _mm_setzero_pd();
166 fix2 = _mm_setzero_pd();
167 fiy2 = _mm_setzero_pd();
168 fiz2 = _mm_setzero_pd();
170 /* Reset potential sums */
171 velecsum = _mm_setzero_pd();
172 vvdwsum = _mm_setzero_pd();
174 /* Start inner kernel loop */
175 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
178 /* Get j neighbor index, and coordinate index */
181 j_coord_offsetA = DIM*jnrA;
182 j_coord_offsetB = DIM*jnrB;
184 /* load j atom coordinates */
185 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
188 /* Calculate displacement vector */
189 dx00 = _mm_sub_pd(ix0,jx0);
190 dy00 = _mm_sub_pd(iy0,jy0);
191 dz00 = _mm_sub_pd(iz0,jz0);
192 dx10 = _mm_sub_pd(ix1,jx0);
193 dy10 = _mm_sub_pd(iy1,jy0);
194 dz10 = _mm_sub_pd(iz1,jz0);
195 dx20 = _mm_sub_pd(ix2,jx0);
196 dy20 = _mm_sub_pd(iy2,jy0);
197 dz20 = _mm_sub_pd(iz2,jz0);
199 /* Calculate squared distance and things based on it */
200 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
201 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
202 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
204 rinv00 = gmx_mm_invsqrt_pd(rsq00);
205 rinv10 = gmx_mm_invsqrt_pd(rsq10);
206 rinv20 = gmx_mm_invsqrt_pd(rsq20);
208 /* Load parameters for j particles */
209 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
210 vdwjidx0A = 2*vdwtype[jnrA+0];
211 vdwjidx0B = 2*vdwtype[jnrB+0];
213 fjx0 = _mm_setzero_pd();
214 fjy0 = _mm_setzero_pd();
215 fjz0 = _mm_setzero_pd();
217 /**************************
218 * CALCULATE INTERACTIONS *
219 **************************/
221 r00 = _mm_mul_pd(rsq00,rinv00);
223 /* Compute parameters for interactions between i and j atoms */
224 qq00 = _mm_mul_pd(iq0,jq0);
225 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
226 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
228 /* Calculate table index by multiplying r with table scale and truncate to integer */
229 rt = _mm_mul_pd(r00,vftabscale);
230 vfitab = _mm_cvttpd_epi32(rt);
231 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
232 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
234 /* CUBIC SPLINE TABLE ELECTROSTATICS */
235 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
236 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
237 GMX_MM_TRANSPOSE2_PD(Y,F);
238 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
239 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
240 GMX_MM_TRANSPOSE2_PD(G,H);
241 Heps = _mm_mul_pd(vfeps,H);
242 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
243 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
244 velec = _mm_mul_pd(qq00,VV);
245 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
246 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
248 /* CUBIC SPLINE TABLE DISPERSION */
249 vfitab = _mm_add_epi32(vfitab,ifour);
250 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
251 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
252 GMX_MM_TRANSPOSE2_PD(Y,F);
253 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
254 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
255 GMX_MM_TRANSPOSE2_PD(G,H);
256 Heps = _mm_mul_pd(vfeps,H);
257 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
258 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
259 vvdw6 = _mm_mul_pd(c6_00,VV);
260 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
261 fvdw6 = _mm_mul_pd(c6_00,FF);
263 /* CUBIC SPLINE TABLE REPULSION */
264 vfitab = _mm_add_epi32(vfitab,ifour);
265 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
266 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
267 GMX_MM_TRANSPOSE2_PD(Y,F);
268 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
269 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
270 GMX_MM_TRANSPOSE2_PD(G,H);
271 Heps = _mm_mul_pd(vfeps,H);
272 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
273 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
274 vvdw12 = _mm_mul_pd(c12_00,VV);
275 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
276 fvdw12 = _mm_mul_pd(c12_00,FF);
277 vvdw = _mm_add_pd(vvdw12,vvdw6);
278 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
280 /* Update potential sum for this i atom from the interaction with this j atom. */
281 velecsum = _mm_add_pd(velecsum,velec);
282 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
284 fscal = _mm_add_pd(felec,fvdw);
286 /* Calculate temporary vectorial force */
287 tx = _mm_mul_pd(fscal,dx00);
288 ty = _mm_mul_pd(fscal,dy00);
289 tz = _mm_mul_pd(fscal,dz00);
291 /* Update vectorial force */
292 fix0 = _mm_add_pd(fix0,tx);
293 fiy0 = _mm_add_pd(fiy0,ty);
294 fiz0 = _mm_add_pd(fiz0,tz);
296 fjx0 = _mm_add_pd(fjx0,tx);
297 fjy0 = _mm_add_pd(fjy0,ty);
298 fjz0 = _mm_add_pd(fjz0,tz);
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 r10 = _mm_mul_pd(rsq10,rinv10);
306 /* Compute parameters for interactions between i and j atoms */
307 qq10 = _mm_mul_pd(iq1,jq0);
309 /* Calculate table index by multiplying r with table scale and truncate to integer */
310 rt = _mm_mul_pd(r10,vftabscale);
311 vfitab = _mm_cvttpd_epi32(rt);
312 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
313 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
315 /* CUBIC SPLINE TABLE ELECTROSTATICS */
316 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
317 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
318 GMX_MM_TRANSPOSE2_PD(Y,F);
319 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
320 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
321 GMX_MM_TRANSPOSE2_PD(G,H);
322 Heps = _mm_mul_pd(vfeps,H);
323 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
324 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
325 velec = _mm_mul_pd(qq10,VV);
326 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
327 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
329 /* Update potential sum for this i atom from the interaction with this j atom. */
330 velecsum = _mm_add_pd(velecsum,velec);
334 /* Calculate temporary vectorial force */
335 tx = _mm_mul_pd(fscal,dx10);
336 ty = _mm_mul_pd(fscal,dy10);
337 tz = _mm_mul_pd(fscal,dz10);
339 /* Update vectorial force */
340 fix1 = _mm_add_pd(fix1,tx);
341 fiy1 = _mm_add_pd(fiy1,ty);
342 fiz1 = _mm_add_pd(fiz1,tz);
344 fjx0 = _mm_add_pd(fjx0,tx);
345 fjy0 = _mm_add_pd(fjy0,ty);
346 fjz0 = _mm_add_pd(fjz0,tz);
348 /**************************
349 * CALCULATE INTERACTIONS *
350 **************************/
352 r20 = _mm_mul_pd(rsq20,rinv20);
354 /* Compute parameters for interactions between i and j atoms */
355 qq20 = _mm_mul_pd(iq2,jq0);
357 /* Calculate table index by multiplying r with table scale and truncate to integer */
358 rt = _mm_mul_pd(r20,vftabscale);
359 vfitab = _mm_cvttpd_epi32(rt);
360 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
361 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
363 /* CUBIC SPLINE TABLE ELECTROSTATICS */
364 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
365 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
366 GMX_MM_TRANSPOSE2_PD(Y,F);
367 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
368 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
369 GMX_MM_TRANSPOSE2_PD(G,H);
370 Heps = _mm_mul_pd(vfeps,H);
371 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
372 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
373 velec = _mm_mul_pd(qq20,VV);
374 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
375 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velecsum = _mm_add_pd(velecsum,velec);
382 /* Calculate temporary vectorial force */
383 tx = _mm_mul_pd(fscal,dx20);
384 ty = _mm_mul_pd(fscal,dy20);
385 tz = _mm_mul_pd(fscal,dz20);
387 /* Update vectorial force */
388 fix2 = _mm_add_pd(fix2,tx);
389 fiy2 = _mm_add_pd(fiy2,ty);
390 fiz2 = _mm_add_pd(fiz2,tz);
392 fjx0 = _mm_add_pd(fjx0,tx);
393 fjy0 = _mm_add_pd(fjy0,ty);
394 fjz0 = _mm_add_pd(fjz0,tz);
396 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
398 /* Inner loop uses 162 flops */
405 j_coord_offsetA = DIM*jnrA;
407 /* load j atom coordinates */
408 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
411 /* Calculate displacement vector */
412 dx00 = _mm_sub_pd(ix0,jx0);
413 dy00 = _mm_sub_pd(iy0,jy0);
414 dz00 = _mm_sub_pd(iz0,jz0);
415 dx10 = _mm_sub_pd(ix1,jx0);
416 dy10 = _mm_sub_pd(iy1,jy0);
417 dz10 = _mm_sub_pd(iz1,jz0);
418 dx20 = _mm_sub_pd(ix2,jx0);
419 dy20 = _mm_sub_pd(iy2,jy0);
420 dz20 = _mm_sub_pd(iz2,jz0);
422 /* Calculate squared distance and things based on it */
423 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
424 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
425 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
427 rinv00 = gmx_mm_invsqrt_pd(rsq00);
428 rinv10 = gmx_mm_invsqrt_pd(rsq10);
429 rinv20 = gmx_mm_invsqrt_pd(rsq20);
431 /* Load parameters for j particles */
432 jq0 = _mm_load_sd(charge+jnrA+0);
433 vdwjidx0A = 2*vdwtype[jnrA+0];
435 fjx0 = _mm_setzero_pd();
436 fjy0 = _mm_setzero_pd();
437 fjz0 = _mm_setzero_pd();
439 /**************************
440 * CALCULATE INTERACTIONS *
441 **************************/
443 r00 = _mm_mul_pd(rsq00,rinv00);
445 /* Compute parameters for interactions between i and j atoms */
446 qq00 = _mm_mul_pd(iq0,jq0);
447 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
449 /* Calculate table index by multiplying r with table scale and truncate to integer */
450 rt = _mm_mul_pd(r00,vftabscale);
451 vfitab = _mm_cvttpd_epi32(rt);
452 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
453 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
455 /* CUBIC SPLINE TABLE ELECTROSTATICS */
456 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
457 F = _mm_setzero_pd();
458 GMX_MM_TRANSPOSE2_PD(Y,F);
459 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
460 H = _mm_setzero_pd();
461 GMX_MM_TRANSPOSE2_PD(G,H);
462 Heps = _mm_mul_pd(vfeps,H);
463 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
464 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
465 velec = _mm_mul_pd(qq00,VV);
466 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
467 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
469 /* CUBIC SPLINE TABLE DISPERSION */
470 vfitab = _mm_add_epi32(vfitab,ifour);
471 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
472 F = _mm_setzero_pd();
473 GMX_MM_TRANSPOSE2_PD(Y,F);
474 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
475 H = _mm_setzero_pd();
476 GMX_MM_TRANSPOSE2_PD(G,H);
477 Heps = _mm_mul_pd(vfeps,H);
478 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
479 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
480 vvdw6 = _mm_mul_pd(c6_00,VV);
481 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
482 fvdw6 = _mm_mul_pd(c6_00,FF);
484 /* CUBIC SPLINE TABLE REPULSION */
485 vfitab = _mm_add_epi32(vfitab,ifour);
486 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
487 F = _mm_setzero_pd();
488 GMX_MM_TRANSPOSE2_PD(Y,F);
489 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
490 H = _mm_setzero_pd();
491 GMX_MM_TRANSPOSE2_PD(G,H);
492 Heps = _mm_mul_pd(vfeps,H);
493 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
494 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
495 vvdw12 = _mm_mul_pd(c12_00,VV);
496 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
497 fvdw12 = _mm_mul_pd(c12_00,FF);
498 vvdw = _mm_add_pd(vvdw12,vvdw6);
499 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
501 /* Update potential sum for this i atom from the interaction with this j atom. */
502 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
503 velecsum = _mm_add_pd(velecsum,velec);
504 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
505 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
507 fscal = _mm_add_pd(felec,fvdw);
509 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
511 /* Calculate temporary vectorial force */
512 tx = _mm_mul_pd(fscal,dx00);
513 ty = _mm_mul_pd(fscal,dy00);
514 tz = _mm_mul_pd(fscal,dz00);
516 /* Update vectorial force */
517 fix0 = _mm_add_pd(fix0,tx);
518 fiy0 = _mm_add_pd(fiy0,ty);
519 fiz0 = _mm_add_pd(fiz0,tz);
521 fjx0 = _mm_add_pd(fjx0,tx);
522 fjy0 = _mm_add_pd(fjy0,ty);
523 fjz0 = _mm_add_pd(fjz0,tz);
525 /**************************
526 * CALCULATE INTERACTIONS *
527 **************************/
529 r10 = _mm_mul_pd(rsq10,rinv10);
531 /* Compute parameters for interactions between i and j atoms */
532 qq10 = _mm_mul_pd(iq1,jq0);
534 /* Calculate table index by multiplying r with table scale and truncate to integer */
535 rt = _mm_mul_pd(r10,vftabscale);
536 vfitab = _mm_cvttpd_epi32(rt);
537 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
538 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
540 /* CUBIC SPLINE TABLE ELECTROSTATICS */
541 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
542 F = _mm_setzero_pd();
543 GMX_MM_TRANSPOSE2_PD(Y,F);
544 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
545 H = _mm_setzero_pd();
546 GMX_MM_TRANSPOSE2_PD(G,H);
547 Heps = _mm_mul_pd(vfeps,H);
548 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
549 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
550 velec = _mm_mul_pd(qq10,VV);
551 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
552 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
556 velecsum = _mm_add_pd(velecsum,velec);
560 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
562 /* Calculate temporary vectorial force */
563 tx = _mm_mul_pd(fscal,dx10);
564 ty = _mm_mul_pd(fscal,dy10);
565 tz = _mm_mul_pd(fscal,dz10);
567 /* Update vectorial force */
568 fix1 = _mm_add_pd(fix1,tx);
569 fiy1 = _mm_add_pd(fiy1,ty);
570 fiz1 = _mm_add_pd(fiz1,tz);
572 fjx0 = _mm_add_pd(fjx0,tx);
573 fjy0 = _mm_add_pd(fjy0,ty);
574 fjz0 = _mm_add_pd(fjz0,tz);
576 /**************************
577 * CALCULATE INTERACTIONS *
578 **************************/
580 r20 = _mm_mul_pd(rsq20,rinv20);
582 /* Compute parameters for interactions between i and j atoms */
583 qq20 = _mm_mul_pd(iq2,jq0);
585 /* Calculate table index by multiplying r with table scale and truncate to integer */
586 rt = _mm_mul_pd(r20,vftabscale);
587 vfitab = _mm_cvttpd_epi32(rt);
588 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
589 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
591 /* CUBIC SPLINE TABLE ELECTROSTATICS */
592 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
593 F = _mm_setzero_pd();
594 GMX_MM_TRANSPOSE2_PD(Y,F);
595 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
596 H = _mm_setzero_pd();
597 GMX_MM_TRANSPOSE2_PD(G,H);
598 Heps = _mm_mul_pd(vfeps,H);
599 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
600 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
601 velec = _mm_mul_pd(qq20,VV);
602 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
603 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
607 velecsum = _mm_add_pd(velecsum,velec);
611 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
613 /* Calculate temporary vectorial force */
614 tx = _mm_mul_pd(fscal,dx20);
615 ty = _mm_mul_pd(fscal,dy20);
616 tz = _mm_mul_pd(fscal,dz20);
618 /* Update vectorial force */
619 fix2 = _mm_add_pd(fix2,tx);
620 fiy2 = _mm_add_pd(fiy2,ty);
621 fiz2 = _mm_add_pd(fiz2,tz);
623 fjx0 = _mm_add_pd(fjx0,tx);
624 fjy0 = _mm_add_pd(fjy0,ty);
625 fjz0 = _mm_add_pd(fjz0,tz);
627 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
629 /* Inner loop uses 162 flops */
632 /* End of innermost loop */
634 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
635 f+i_coord_offset,fshift+i_shift_offset);
638 /* Update potential energies */
639 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
640 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
642 /* Increment number of inner iterations */
643 inneriter += j_index_end - j_index_start;
645 /* Outer loop uses 20 flops */
648 /* Increment number of outer iterations */
651 /* Update outer/inner flops */
653 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*162);
656 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse4_1_double
657 * Electrostatics interaction: CubicSplineTable
658 * VdW interaction: CubicSplineTable
659 * Geometry: Water3-Particle
660 * Calculate force/pot: Force
663 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse4_1_double
664 (t_nblist * gmx_restrict nlist,
665 rvec * gmx_restrict xx,
666 rvec * gmx_restrict ff,
667 t_forcerec * gmx_restrict fr,
668 t_mdatoms * gmx_restrict mdatoms,
669 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
670 t_nrnb * gmx_restrict nrnb)
672 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
673 * just 0 for non-waters.
674 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
675 * jnr indices corresponding to data put in the four positions in the SIMD register.
677 int i_shift_offset,i_coord_offset,outeriter,inneriter;
678 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
680 int j_coord_offsetA,j_coord_offsetB;
681 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
683 real *shiftvec,*fshift,*x,*f;
684 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
686 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
688 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
690 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
691 int vdwjidx0A,vdwjidx0B;
692 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
693 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
694 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
695 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
696 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
699 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
702 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
703 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
705 __m128i ifour = _mm_set1_epi32(4);
706 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
708 __m128d dummy_mask,cutoff_mask;
709 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
710 __m128d one = _mm_set1_pd(1.0);
711 __m128d two = _mm_set1_pd(2.0);
717 jindex = nlist->jindex;
719 shiftidx = nlist->shift;
721 shiftvec = fr->shift_vec[0];
722 fshift = fr->fshift[0];
723 facel = _mm_set1_pd(fr->epsfac);
724 charge = mdatoms->chargeA;
725 nvdwtype = fr->ntype;
727 vdwtype = mdatoms->typeA;
729 vftab = kernel_data->table_elec_vdw->data;
730 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
732 /* Setup water-specific parameters */
733 inr = nlist->iinr[0];
734 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
735 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
736 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
737 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
739 /* Avoid stupid compiler warnings */
747 /* Start outer loop over neighborlists */
748 for(iidx=0; iidx<nri; iidx++)
750 /* Load shift vector for this list */
751 i_shift_offset = DIM*shiftidx[iidx];
753 /* Load limits for loop over neighbors */
754 j_index_start = jindex[iidx];
755 j_index_end = jindex[iidx+1];
757 /* Get outer coordinate index */
759 i_coord_offset = DIM*inr;
761 /* Load i particle coords and add shift vector */
762 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
763 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
765 fix0 = _mm_setzero_pd();
766 fiy0 = _mm_setzero_pd();
767 fiz0 = _mm_setzero_pd();
768 fix1 = _mm_setzero_pd();
769 fiy1 = _mm_setzero_pd();
770 fiz1 = _mm_setzero_pd();
771 fix2 = _mm_setzero_pd();
772 fiy2 = _mm_setzero_pd();
773 fiz2 = _mm_setzero_pd();
775 /* Start inner kernel loop */
776 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
779 /* Get j neighbor index, and coordinate index */
782 j_coord_offsetA = DIM*jnrA;
783 j_coord_offsetB = DIM*jnrB;
785 /* load j atom coordinates */
786 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
789 /* Calculate displacement vector */
790 dx00 = _mm_sub_pd(ix0,jx0);
791 dy00 = _mm_sub_pd(iy0,jy0);
792 dz00 = _mm_sub_pd(iz0,jz0);
793 dx10 = _mm_sub_pd(ix1,jx0);
794 dy10 = _mm_sub_pd(iy1,jy0);
795 dz10 = _mm_sub_pd(iz1,jz0);
796 dx20 = _mm_sub_pd(ix2,jx0);
797 dy20 = _mm_sub_pd(iy2,jy0);
798 dz20 = _mm_sub_pd(iz2,jz0);
800 /* Calculate squared distance and things based on it */
801 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
802 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
803 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
805 rinv00 = gmx_mm_invsqrt_pd(rsq00);
806 rinv10 = gmx_mm_invsqrt_pd(rsq10);
807 rinv20 = gmx_mm_invsqrt_pd(rsq20);
809 /* Load parameters for j particles */
810 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
811 vdwjidx0A = 2*vdwtype[jnrA+0];
812 vdwjidx0B = 2*vdwtype[jnrB+0];
814 fjx0 = _mm_setzero_pd();
815 fjy0 = _mm_setzero_pd();
816 fjz0 = _mm_setzero_pd();
818 /**************************
819 * CALCULATE INTERACTIONS *
820 **************************/
822 r00 = _mm_mul_pd(rsq00,rinv00);
824 /* Compute parameters for interactions between i and j atoms */
825 qq00 = _mm_mul_pd(iq0,jq0);
826 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
827 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
829 /* Calculate table index by multiplying r with table scale and truncate to integer */
830 rt = _mm_mul_pd(r00,vftabscale);
831 vfitab = _mm_cvttpd_epi32(rt);
832 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
833 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
835 /* CUBIC SPLINE TABLE ELECTROSTATICS */
836 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
837 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
838 GMX_MM_TRANSPOSE2_PD(Y,F);
839 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
840 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
841 GMX_MM_TRANSPOSE2_PD(G,H);
842 Heps = _mm_mul_pd(vfeps,H);
843 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
844 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
845 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
847 /* CUBIC SPLINE TABLE DISPERSION */
848 vfitab = _mm_add_epi32(vfitab,ifour);
849 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
850 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
851 GMX_MM_TRANSPOSE2_PD(Y,F);
852 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
853 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
854 GMX_MM_TRANSPOSE2_PD(G,H);
855 Heps = _mm_mul_pd(vfeps,H);
856 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
857 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
858 fvdw6 = _mm_mul_pd(c6_00,FF);
860 /* CUBIC SPLINE TABLE REPULSION */
861 vfitab = _mm_add_epi32(vfitab,ifour);
862 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
863 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
864 GMX_MM_TRANSPOSE2_PD(Y,F);
865 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
866 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
867 GMX_MM_TRANSPOSE2_PD(G,H);
868 Heps = _mm_mul_pd(vfeps,H);
869 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
870 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
871 fvdw12 = _mm_mul_pd(c12_00,FF);
872 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
874 fscal = _mm_add_pd(felec,fvdw);
876 /* Calculate temporary vectorial force */
877 tx = _mm_mul_pd(fscal,dx00);
878 ty = _mm_mul_pd(fscal,dy00);
879 tz = _mm_mul_pd(fscal,dz00);
881 /* Update vectorial force */
882 fix0 = _mm_add_pd(fix0,tx);
883 fiy0 = _mm_add_pd(fiy0,ty);
884 fiz0 = _mm_add_pd(fiz0,tz);
886 fjx0 = _mm_add_pd(fjx0,tx);
887 fjy0 = _mm_add_pd(fjy0,ty);
888 fjz0 = _mm_add_pd(fjz0,tz);
890 /**************************
891 * CALCULATE INTERACTIONS *
892 **************************/
894 r10 = _mm_mul_pd(rsq10,rinv10);
896 /* Compute parameters for interactions between i and j atoms */
897 qq10 = _mm_mul_pd(iq1,jq0);
899 /* Calculate table index by multiplying r with table scale and truncate to integer */
900 rt = _mm_mul_pd(r10,vftabscale);
901 vfitab = _mm_cvttpd_epi32(rt);
902 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
903 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
905 /* CUBIC SPLINE TABLE ELECTROSTATICS */
906 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
907 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
908 GMX_MM_TRANSPOSE2_PD(Y,F);
909 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
910 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
911 GMX_MM_TRANSPOSE2_PD(G,H);
912 Heps = _mm_mul_pd(vfeps,H);
913 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
914 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
915 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
919 /* Calculate temporary vectorial force */
920 tx = _mm_mul_pd(fscal,dx10);
921 ty = _mm_mul_pd(fscal,dy10);
922 tz = _mm_mul_pd(fscal,dz10);
924 /* Update vectorial force */
925 fix1 = _mm_add_pd(fix1,tx);
926 fiy1 = _mm_add_pd(fiy1,ty);
927 fiz1 = _mm_add_pd(fiz1,tz);
929 fjx0 = _mm_add_pd(fjx0,tx);
930 fjy0 = _mm_add_pd(fjy0,ty);
931 fjz0 = _mm_add_pd(fjz0,tz);
933 /**************************
934 * CALCULATE INTERACTIONS *
935 **************************/
937 r20 = _mm_mul_pd(rsq20,rinv20);
939 /* Compute parameters for interactions between i and j atoms */
940 qq20 = _mm_mul_pd(iq2,jq0);
942 /* Calculate table index by multiplying r with table scale and truncate to integer */
943 rt = _mm_mul_pd(r20,vftabscale);
944 vfitab = _mm_cvttpd_epi32(rt);
945 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
946 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
948 /* CUBIC SPLINE TABLE ELECTROSTATICS */
949 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
950 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
951 GMX_MM_TRANSPOSE2_PD(Y,F);
952 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
953 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
954 GMX_MM_TRANSPOSE2_PD(G,H);
955 Heps = _mm_mul_pd(vfeps,H);
956 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
957 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
958 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
962 /* Calculate temporary vectorial force */
963 tx = _mm_mul_pd(fscal,dx20);
964 ty = _mm_mul_pd(fscal,dy20);
965 tz = _mm_mul_pd(fscal,dz20);
967 /* Update vectorial force */
968 fix2 = _mm_add_pd(fix2,tx);
969 fiy2 = _mm_add_pd(fiy2,ty);
970 fiz2 = _mm_add_pd(fiz2,tz);
972 fjx0 = _mm_add_pd(fjx0,tx);
973 fjy0 = _mm_add_pd(fjy0,ty);
974 fjz0 = _mm_add_pd(fjz0,tz);
976 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
978 /* Inner loop uses 142 flops */
985 j_coord_offsetA = DIM*jnrA;
987 /* load j atom coordinates */
988 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
991 /* Calculate displacement vector */
992 dx00 = _mm_sub_pd(ix0,jx0);
993 dy00 = _mm_sub_pd(iy0,jy0);
994 dz00 = _mm_sub_pd(iz0,jz0);
995 dx10 = _mm_sub_pd(ix1,jx0);
996 dy10 = _mm_sub_pd(iy1,jy0);
997 dz10 = _mm_sub_pd(iz1,jz0);
998 dx20 = _mm_sub_pd(ix2,jx0);
999 dy20 = _mm_sub_pd(iy2,jy0);
1000 dz20 = _mm_sub_pd(iz2,jz0);
1002 /* Calculate squared distance and things based on it */
1003 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1004 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1005 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1007 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1008 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1009 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1011 /* Load parameters for j particles */
1012 jq0 = _mm_load_sd(charge+jnrA+0);
1013 vdwjidx0A = 2*vdwtype[jnrA+0];
1015 fjx0 = _mm_setzero_pd();
1016 fjy0 = _mm_setzero_pd();
1017 fjz0 = _mm_setzero_pd();
1019 /**************************
1020 * CALCULATE INTERACTIONS *
1021 **************************/
1023 r00 = _mm_mul_pd(rsq00,rinv00);
1025 /* Compute parameters for interactions between i and j atoms */
1026 qq00 = _mm_mul_pd(iq0,jq0);
1027 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1029 /* Calculate table index by multiplying r with table scale and truncate to integer */
1030 rt = _mm_mul_pd(r00,vftabscale);
1031 vfitab = _mm_cvttpd_epi32(rt);
1032 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1033 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1035 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1036 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1037 F = _mm_setzero_pd();
1038 GMX_MM_TRANSPOSE2_PD(Y,F);
1039 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1040 H = _mm_setzero_pd();
1041 GMX_MM_TRANSPOSE2_PD(G,H);
1042 Heps = _mm_mul_pd(vfeps,H);
1043 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1044 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1045 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1047 /* CUBIC SPLINE TABLE DISPERSION */
1048 vfitab = _mm_add_epi32(vfitab,ifour);
1049 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1050 F = _mm_setzero_pd();
1051 GMX_MM_TRANSPOSE2_PD(Y,F);
1052 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1053 H = _mm_setzero_pd();
1054 GMX_MM_TRANSPOSE2_PD(G,H);
1055 Heps = _mm_mul_pd(vfeps,H);
1056 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1057 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1058 fvdw6 = _mm_mul_pd(c6_00,FF);
1060 /* CUBIC SPLINE TABLE REPULSION */
1061 vfitab = _mm_add_epi32(vfitab,ifour);
1062 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1063 F = _mm_setzero_pd();
1064 GMX_MM_TRANSPOSE2_PD(Y,F);
1065 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1066 H = _mm_setzero_pd();
1067 GMX_MM_TRANSPOSE2_PD(G,H);
1068 Heps = _mm_mul_pd(vfeps,H);
1069 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1070 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1071 fvdw12 = _mm_mul_pd(c12_00,FF);
1072 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1074 fscal = _mm_add_pd(felec,fvdw);
1076 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1078 /* Calculate temporary vectorial force */
1079 tx = _mm_mul_pd(fscal,dx00);
1080 ty = _mm_mul_pd(fscal,dy00);
1081 tz = _mm_mul_pd(fscal,dz00);
1083 /* Update vectorial force */
1084 fix0 = _mm_add_pd(fix0,tx);
1085 fiy0 = _mm_add_pd(fiy0,ty);
1086 fiz0 = _mm_add_pd(fiz0,tz);
1088 fjx0 = _mm_add_pd(fjx0,tx);
1089 fjy0 = _mm_add_pd(fjy0,ty);
1090 fjz0 = _mm_add_pd(fjz0,tz);
1092 /**************************
1093 * CALCULATE INTERACTIONS *
1094 **************************/
1096 r10 = _mm_mul_pd(rsq10,rinv10);
1098 /* Compute parameters for interactions between i and j atoms */
1099 qq10 = _mm_mul_pd(iq1,jq0);
1101 /* Calculate table index by multiplying r with table scale and truncate to integer */
1102 rt = _mm_mul_pd(r10,vftabscale);
1103 vfitab = _mm_cvttpd_epi32(rt);
1104 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1105 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1107 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1108 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1109 F = _mm_setzero_pd();
1110 GMX_MM_TRANSPOSE2_PD(Y,F);
1111 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1112 H = _mm_setzero_pd();
1113 GMX_MM_TRANSPOSE2_PD(G,H);
1114 Heps = _mm_mul_pd(vfeps,H);
1115 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1116 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1117 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1121 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1123 /* Calculate temporary vectorial force */
1124 tx = _mm_mul_pd(fscal,dx10);
1125 ty = _mm_mul_pd(fscal,dy10);
1126 tz = _mm_mul_pd(fscal,dz10);
1128 /* Update vectorial force */
1129 fix1 = _mm_add_pd(fix1,tx);
1130 fiy1 = _mm_add_pd(fiy1,ty);
1131 fiz1 = _mm_add_pd(fiz1,tz);
1133 fjx0 = _mm_add_pd(fjx0,tx);
1134 fjy0 = _mm_add_pd(fjy0,ty);
1135 fjz0 = _mm_add_pd(fjz0,tz);
1137 /**************************
1138 * CALCULATE INTERACTIONS *
1139 **************************/
1141 r20 = _mm_mul_pd(rsq20,rinv20);
1143 /* Compute parameters for interactions between i and j atoms */
1144 qq20 = _mm_mul_pd(iq2,jq0);
1146 /* Calculate table index by multiplying r with table scale and truncate to integer */
1147 rt = _mm_mul_pd(r20,vftabscale);
1148 vfitab = _mm_cvttpd_epi32(rt);
1149 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1150 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1152 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1153 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1154 F = _mm_setzero_pd();
1155 GMX_MM_TRANSPOSE2_PD(Y,F);
1156 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1157 H = _mm_setzero_pd();
1158 GMX_MM_TRANSPOSE2_PD(G,H);
1159 Heps = _mm_mul_pd(vfeps,H);
1160 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1161 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1162 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1166 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1168 /* Calculate temporary vectorial force */
1169 tx = _mm_mul_pd(fscal,dx20);
1170 ty = _mm_mul_pd(fscal,dy20);
1171 tz = _mm_mul_pd(fscal,dz20);
1173 /* Update vectorial force */
1174 fix2 = _mm_add_pd(fix2,tx);
1175 fiy2 = _mm_add_pd(fiy2,ty);
1176 fiz2 = _mm_add_pd(fiz2,tz);
1178 fjx0 = _mm_add_pd(fjx0,tx);
1179 fjy0 = _mm_add_pd(fjy0,ty);
1180 fjz0 = _mm_add_pd(fjz0,tz);
1182 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1184 /* Inner loop uses 142 flops */
1187 /* End of innermost loop */
1189 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1190 f+i_coord_offset,fshift+i_shift_offset);
1192 /* Increment number of inner iterations */
1193 inneriter += j_index_end - j_index_start;
1195 /* Outer loop uses 18 flops */
1198 /* Increment number of outer iterations */
1201 /* Update outer/inner flops */
1203 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*142);