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 sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_VF_sse4_1_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: CubicSplineTable
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_VF_sse4_1_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;
84 int vdwjidx0A,vdwjidx0B;
85 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
86 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
94 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
96 __m128i ifour = _mm_set1_epi32(4);
97 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
99 __m128d dummy_mask,cutoff_mask;
100 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
101 __m128d one = _mm_set1_pd(1.0);
102 __m128d two = _mm_set1_pd(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm_set1_pd(fr->epsfac);
115 charge = mdatoms->chargeA;
116 nvdwtype = fr->ntype;
118 vdwtype = mdatoms->typeA;
120 vftab = kernel_data->table_vdw->data;
121 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
123 /* Avoid stupid compiler warnings */
131 /* Start outer loop over neighborlists */
132 for(iidx=0; iidx<nri; iidx++)
134 /* Load shift vector for this list */
135 i_shift_offset = DIM*shiftidx[iidx];
137 /* Load limits for loop over neighbors */
138 j_index_start = jindex[iidx];
139 j_index_end = jindex[iidx+1];
141 /* Get outer coordinate index */
143 i_coord_offset = DIM*inr;
145 /* Load i particle coords and add shift vector */
146 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
148 fix0 = _mm_setzero_pd();
149 fiy0 = _mm_setzero_pd();
150 fiz0 = _mm_setzero_pd();
152 /* Load parameters for i particles */
153 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
154 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
156 /* Reset potential sums */
157 velecsum = _mm_setzero_pd();
158 vvdwsum = _mm_setzero_pd();
160 /* Start inner kernel loop */
161 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
164 /* Get j neighbor index, and coordinate index */
167 j_coord_offsetA = DIM*jnrA;
168 j_coord_offsetB = DIM*jnrB;
170 /* load j atom coordinates */
171 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
174 /* Calculate displacement vector */
175 dx00 = _mm_sub_pd(ix0,jx0);
176 dy00 = _mm_sub_pd(iy0,jy0);
177 dz00 = _mm_sub_pd(iz0,jz0);
179 /* Calculate squared distance and things based on it */
180 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
182 rinv00 = gmx_mm_invsqrt_pd(rsq00);
184 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
186 /* Load parameters for j particles */
187 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
188 vdwjidx0A = 2*vdwtype[jnrA+0];
189 vdwjidx0B = 2*vdwtype[jnrB+0];
191 /**************************
192 * CALCULATE INTERACTIONS *
193 **************************/
195 r00 = _mm_mul_pd(rsq00,rinv00);
197 /* Compute parameters for interactions between i and j atoms */
198 qq00 = _mm_mul_pd(iq0,jq0);
199 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
200 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
202 /* Calculate table index by multiplying r with table scale and truncate to integer */
203 rt = _mm_mul_pd(r00,vftabscale);
204 vfitab = _mm_cvttpd_epi32(rt);
205 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
206 vfitab = _mm_slli_epi32(vfitab,3);
208 /* COULOMB ELECTROSTATICS */
209 velec = _mm_mul_pd(qq00,rinv00);
210 felec = _mm_mul_pd(velec,rinvsq00);
212 /* CUBIC SPLINE TABLE DISPERSION */
213 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
214 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
215 GMX_MM_TRANSPOSE2_PD(Y,F);
216 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
217 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
218 GMX_MM_TRANSPOSE2_PD(G,H);
219 Heps = _mm_mul_pd(vfeps,H);
220 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
221 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
222 vvdw6 = _mm_mul_pd(c6_00,VV);
223 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
224 fvdw6 = _mm_mul_pd(c6_00,FF);
226 /* CUBIC SPLINE TABLE REPULSION */
227 vfitab = _mm_add_epi32(vfitab,ifour);
228 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
229 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
230 GMX_MM_TRANSPOSE2_PD(Y,F);
231 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
232 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
233 GMX_MM_TRANSPOSE2_PD(G,H);
234 Heps = _mm_mul_pd(vfeps,H);
235 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
236 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
237 vvdw12 = _mm_mul_pd(c12_00,VV);
238 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
239 fvdw12 = _mm_mul_pd(c12_00,FF);
240 vvdw = _mm_add_pd(vvdw12,vvdw6);
241 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
243 /* Update potential sum for this i atom from the interaction with this j atom. */
244 velecsum = _mm_add_pd(velecsum,velec);
245 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
247 fscal = _mm_add_pd(felec,fvdw);
249 /* Calculate temporary vectorial force */
250 tx = _mm_mul_pd(fscal,dx00);
251 ty = _mm_mul_pd(fscal,dy00);
252 tz = _mm_mul_pd(fscal,dz00);
254 /* Update vectorial force */
255 fix0 = _mm_add_pd(fix0,tx);
256 fiy0 = _mm_add_pd(fiy0,ty);
257 fiz0 = _mm_add_pd(fiz0,tz);
259 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
261 /* Inner loop uses 63 flops */
268 j_coord_offsetA = DIM*jnrA;
270 /* load j atom coordinates */
271 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
274 /* Calculate displacement vector */
275 dx00 = _mm_sub_pd(ix0,jx0);
276 dy00 = _mm_sub_pd(iy0,jy0);
277 dz00 = _mm_sub_pd(iz0,jz0);
279 /* Calculate squared distance and things based on it */
280 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
282 rinv00 = gmx_mm_invsqrt_pd(rsq00);
284 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
286 /* Load parameters for j particles */
287 jq0 = _mm_load_sd(charge+jnrA+0);
288 vdwjidx0A = 2*vdwtype[jnrA+0];
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
294 r00 = _mm_mul_pd(rsq00,rinv00);
296 /* Compute parameters for interactions between i and j atoms */
297 qq00 = _mm_mul_pd(iq0,jq0);
298 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
300 /* Calculate table index by multiplying r with table scale and truncate to integer */
301 rt = _mm_mul_pd(r00,vftabscale);
302 vfitab = _mm_cvttpd_epi32(rt);
303 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
304 vfitab = _mm_slli_epi32(vfitab,3);
306 /* COULOMB ELECTROSTATICS */
307 velec = _mm_mul_pd(qq00,rinv00);
308 felec = _mm_mul_pd(velec,rinvsq00);
310 /* CUBIC SPLINE TABLE DISPERSION */
311 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
312 F = _mm_setzero_pd();
313 GMX_MM_TRANSPOSE2_PD(Y,F);
314 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
315 H = _mm_setzero_pd();
316 GMX_MM_TRANSPOSE2_PD(G,H);
317 Heps = _mm_mul_pd(vfeps,H);
318 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
319 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
320 vvdw6 = _mm_mul_pd(c6_00,VV);
321 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
322 fvdw6 = _mm_mul_pd(c6_00,FF);
324 /* CUBIC SPLINE TABLE REPULSION */
325 vfitab = _mm_add_epi32(vfitab,ifour);
326 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
327 F = _mm_setzero_pd();
328 GMX_MM_TRANSPOSE2_PD(Y,F);
329 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
330 H = _mm_setzero_pd();
331 GMX_MM_TRANSPOSE2_PD(G,H);
332 Heps = _mm_mul_pd(vfeps,H);
333 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
334 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
335 vvdw12 = _mm_mul_pd(c12_00,VV);
336 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
337 fvdw12 = _mm_mul_pd(c12_00,FF);
338 vvdw = _mm_add_pd(vvdw12,vvdw6);
339 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
343 velecsum = _mm_add_pd(velecsum,velec);
344 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
345 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
347 fscal = _mm_add_pd(felec,fvdw);
349 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
351 /* Calculate temporary vectorial force */
352 tx = _mm_mul_pd(fscal,dx00);
353 ty = _mm_mul_pd(fscal,dy00);
354 tz = _mm_mul_pd(fscal,dz00);
356 /* Update vectorial force */
357 fix0 = _mm_add_pd(fix0,tx);
358 fiy0 = _mm_add_pd(fiy0,ty);
359 fiz0 = _mm_add_pd(fiz0,tz);
361 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
363 /* Inner loop uses 63 flops */
366 /* End of innermost loop */
368 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
369 f+i_coord_offset,fshift+i_shift_offset);
372 /* Update potential energies */
373 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
374 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
376 /* Increment number of inner iterations */
377 inneriter += j_index_end - j_index_start;
379 /* Outer loop uses 9 flops */
382 /* Increment number of outer iterations */
385 /* Update outer/inner flops */
387 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*63);
390 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_sse4_1_double
391 * Electrostatics interaction: Coulomb
392 * VdW interaction: CubicSplineTable
393 * Geometry: Particle-Particle
394 * Calculate force/pot: Force
397 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_sse4_1_double
398 (t_nblist * gmx_restrict nlist,
399 rvec * gmx_restrict xx,
400 rvec * gmx_restrict ff,
401 t_forcerec * gmx_restrict fr,
402 t_mdatoms * gmx_restrict mdatoms,
403 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
404 t_nrnb * gmx_restrict nrnb)
406 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
407 * just 0 for non-waters.
408 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
409 * jnr indices corresponding to data put in the four positions in the SIMD register.
411 int i_shift_offset,i_coord_offset,outeriter,inneriter;
412 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
414 int j_coord_offsetA,j_coord_offsetB;
415 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
417 real *shiftvec,*fshift,*x,*f;
418 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
420 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
421 int vdwjidx0A,vdwjidx0B;
422 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
423 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
424 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
427 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
430 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
431 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
433 __m128i ifour = _mm_set1_epi32(4);
434 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
436 __m128d dummy_mask,cutoff_mask;
437 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
438 __m128d one = _mm_set1_pd(1.0);
439 __m128d two = _mm_set1_pd(2.0);
445 jindex = nlist->jindex;
447 shiftidx = nlist->shift;
449 shiftvec = fr->shift_vec[0];
450 fshift = fr->fshift[0];
451 facel = _mm_set1_pd(fr->epsfac);
452 charge = mdatoms->chargeA;
453 nvdwtype = fr->ntype;
455 vdwtype = mdatoms->typeA;
457 vftab = kernel_data->table_vdw->data;
458 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
460 /* Avoid stupid compiler warnings */
468 /* Start outer loop over neighborlists */
469 for(iidx=0; iidx<nri; iidx++)
471 /* Load shift vector for this list */
472 i_shift_offset = DIM*shiftidx[iidx];
474 /* Load limits for loop over neighbors */
475 j_index_start = jindex[iidx];
476 j_index_end = jindex[iidx+1];
478 /* Get outer coordinate index */
480 i_coord_offset = DIM*inr;
482 /* Load i particle coords and add shift vector */
483 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
485 fix0 = _mm_setzero_pd();
486 fiy0 = _mm_setzero_pd();
487 fiz0 = _mm_setzero_pd();
489 /* Load parameters for i particles */
490 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
491 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
493 /* Start inner kernel loop */
494 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
497 /* Get j neighbor index, and coordinate index */
500 j_coord_offsetA = DIM*jnrA;
501 j_coord_offsetB = DIM*jnrB;
503 /* load j atom coordinates */
504 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
507 /* Calculate displacement vector */
508 dx00 = _mm_sub_pd(ix0,jx0);
509 dy00 = _mm_sub_pd(iy0,jy0);
510 dz00 = _mm_sub_pd(iz0,jz0);
512 /* Calculate squared distance and things based on it */
513 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
515 rinv00 = gmx_mm_invsqrt_pd(rsq00);
517 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
519 /* Load parameters for j particles */
520 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
521 vdwjidx0A = 2*vdwtype[jnrA+0];
522 vdwjidx0B = 2*vdwtype[jnrB+0];
524 /**************************
525 * CALCULATE INTERACTIONS *
526 **************************/
528 r00 = _mm_mul_pd(rsq00,rinv00);
530 /* Compute parameters for interactions between i and j atoms */
531 qq00 = _mm_mul_pd(iq0,jq0);
532 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
533 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
535 /* Calculate table index by multiplying r with table scale and truncate to integer */
536 rt = _mm_mul_pd(r00,vftabscale);
537 vfitab = _mm_cvttpd_epi32(rt);
538 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
539 vfitab = _mm_slli_epi32(vfitab,3);
541 /* COULOMB ELECTROSTATICS */
542 velec = _mm_mul_pd(qq00,rinv00);
543 felec = _mm_mul_pd(velec,rinvsq00);
545 /* CUBIC SPLINE TABLE DISPERSION */
546 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
547 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
548 GMX_MM_TRANSPOSE2_PD(Y,F);
549 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
550 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
551 GMX_MM_TRANSPOSE2_PD(G,H);
552 Heps = _mm_mul_pd(vfeps,H);
553 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
554 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
555 fvdw6 = _mm_mul_pd(c6_00,FF);
557 /* CUBIC SPLINE TABLE REPULSION */
558 vfitab = _mm_add_epi32(vfitab,ifour);
559 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
560 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
561 GMX_MM_TRANSPOSE2_PD(Y,F);
562 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
563 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
564 GMX_MM_TRANSPOSE2_PD(G,H);
565 Heps = _mm_mul_pd(vfeps,H);
566 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
567 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
568 fvdw12 = _mm_mul_pd(c12_00,FF);
569 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
571 fscal = _mm_add_pd(felec,fvdw);
573 /* Calculate temporary vectorial force */
574 tx = _mm_mul_pd(fscal,dx00);
575 ty = _mm_mul_pd(fscal,dy00);
576 tz = _mm_mul_pd(fscal,dz00);
578 /* Update vectorial force */
579 fix0 = _mm_add_pd(fix0,tx);
580 fiy0 = _mm_add_pd(fiy0,ty);
581 fiz0 = _mm_add_pd(fiz0,tz);
583 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
585 /* Inner loop uses 54 flops */
592 j_coord_offsetA = DIM*jnrA;
594 /* load j atom coordinates */
595 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
598 /* Calculate displacement vector */
599 dx00 = _mm_sub_pd(ix0,jx0);
600 dy00 = _mm_sub_pd(iy0,jy0);
601 dz00 = _mm_sub_pd(iz0,jz0);
603 /* Calculate squared distance and things based on it */
604 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
606 rinv00 = gmx_mm_invsqrt_pd(rsq00);
608 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
610 /* Load parameters for j particles */
611 jq0 = _mm_load_sd(charge+jnrA+0);
612 vdwjidx0A = 2*vdwtype[jnrA+0];
614 /**************************
615 * CALCULATE INTERACTIONS *
616 **************************/
618 r00 = _mm_mul_pd(rsq00,rinv00);
620 /* Compute parameters for interactions between i and j atoms */
621 qq00 = _mm_mul_pd(iq0,jq0);
622 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
624 /* Calculate table index by multiplying r with table scale and truncate to integer */
625 rt = _mm_mul_pd(r00,vftabscale);
626 vfitab = _mm_cvttpd_epi32(rt);
627 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
628 vfitab = _mm_slli_epi32(vfitab,3);
630 /* COULOMB ELECTROSTATICS */
631 velec = _mm_mul_pd(qq00,rinv00);
632 felec = _mm_mul_pd(velec,rinvsq00);
634 /* CUBIC SPLINE TABLE DISPERSION */
635 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
636 F = _mm_setzero_pd();
637 GMX_MM_TRANSPOSE2_PD(Y,F);
638 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
639 H = _mm_setzero_pd();
640 GMX_MM_TRANSPOSE2_PD(G,H);
641 Heps = _mm_mul_pd(vfeps,H);
642 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
643 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
644 fvdw6 = _mm_mul_pd(c6_00,FF);
646 /* CUBIC SPLINE TABLE REPULSION */
647 vfitab = _mm_add_epi32(vfitab,ifour);
648 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
649 F = _mm_setzero_pd();
650 GMX_MM_TRANSPOSE2_PD(Y,F);
651 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
652 H = _mm_setzero_pd();
653 GMX_MM_TRANSPOSE2_PD(G,H);
654 Heps = _mm_mul_pd(vfeps,H);
655 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
656 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
657 fvdw12 = _mm_mul_pd(c12_00,FF);
658 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
660 fscal = _mm_add_pd(felec,fvdw);
662 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
664 /* Calculate temporary vectorial force */
665 tx = _mm_mul_pd(fscal,dx00);
666 ty = _mm_mul_pd(fscal,dy00);
667 tz = _mm_mul_pd(fscal,dz00);
669 /* Update vectorial force */
670 fix0 = _mm_add_pd(fix0,tx);
671 fiy0 = _mm_add_pd(fiy0,ty);
672 fiz0 = _mm_add_pd(fiz0,tz);
674 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
676 /* Inner loop uses 54 flops */
679 /* End of innermost loop */
681 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
682 f+i_coord_offset,fshift+i_shift_offset);
684 /* Increment number of inner iterations */
685 inneriter += j_index_end - j_index_start;
687 /* Outer loop uses 7 flops */
690 /* Increment number of outer iterations */
693 /* Update outer/inner flops */
695 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*54);