2 * Note: this file was generated by the Gromacs sse2_double kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_double.h"
34 #include "kernelutil_x86_sse2_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_sse2_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_sse2_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
68 int vdwjidx0A,vdwjidx0B;
69 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
70 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
71 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
74 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
77 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
78 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
80 __m128i ifour = _mm_set1_epi32(4);
81 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
84 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
86 __m128d dummy_mask,cutoff_mask;
87 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
88 __m128d one = _mm_set1_pd(1.0);
89 __m128d two = _mm_set1_pd(2.0);
95 jindex = nlist->jindex;
97 shiftidx = nlist->shift;
99 shiftvec = fr->shift_vec[0];
100 fshift = fr->fshift[0];
101 facel = _mm_set1_pd(fr->epsfac);
102 charge = mdatoms->chargeA;
103 nvdwtype = fr->ntype;
105 vdwtype = mdatoms->typeA;
107 vftab = kernel_data->table_vdw->data;
108 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
110 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
111 ewtab = fr->ic->tabq_coul_FDV0;
112 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
113 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
115 /* Avoid stupid compiler warnings */
123 /* Start outer loop over neighborlists */
124 for(iidx=0; iidx<nri; iidx++)
126 /* Load shift vector for this list */
127 i_shift_offset = DIM*shiftidx[iidx];
129 /* Load limits for loop over neighbors */
130 j_index_start = jindex[iidx];
131 j_index_end = jindex[iidx+1];
133 /* Get outer coordinate index */
135 i_coord_offset = DIM*inr;
137 /* Load i particle coords and add shift vector */
138 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
140 fix0 = _mm_setzero_pd();
141 fiy0 = _mm_setzero_pd();
142 fiz0 = _mm_setzero_pd();
144 /* Load parameters for i particles */
145 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
146 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
148 /* Reset potential sums */
149 velecsum = _mm_setzero_pd();
150 vvdwsum = _mm_setzero_pd();
152 /* Start inner kernel loop */
153 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
156 /* Get j neighbor index, and coordinate index */
159 j_coord_offsetA = DIM*jnrA;
160 j_coord_offsetB = DIM*jnrB;
162 /* load j atom coordinates */
163 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
166 /* Calculate displacement vector */
167 dx00 = _mm_sub_pd(ix0,jx0);
168 dy00 = _mm_sub_pd(iy0,jy0);
169 dz00 = _mm_sub_pd(iz0,jz0);
171 /* Calculate squared distance and things based on it */
172 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
174 rinv00 = gmx_mm_invsqrt_pd(rsq00);
176 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
178 /* Load parameters for j particles */
179 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
180 vdwjidx0A = 2*vdwtype[jnrA+0];
181 vdwjidx0B = 2*vdwtype[jnrB+0];
183 /**************************
184 * CALCULATE INTERACTIONS *
185 **************************/
187 r00 = _mm_mul_pd(rsq00,rinv00);
189 /* Compute parameters for interactions between i and j atoms */
190 qq00 = _mm_mul_pd(iq0,jq0);
191 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
192 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
194 /* Calculate table index by multiplying r with table scale and truncate to integer */
195 rt = _mm_mul_pd(r00,vftabscale);
196 vfitab = _mm_cvttpd_epi32(rt);
197 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
198 vfitab = _mm_slli_epi32(vfitab,3);
200 /* EWALD ELECTROSTATICS */
202 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
203 ewrt = _mm_mul_pd(r00,ewtabscale);
204 ewitab = _mm_cvttpd_epi32(ewrt);
205 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
206 ewitab = _mm_slli_epi32(ewitab,2);
207 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
208 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
209 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
210 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
211 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
212 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
213 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
214 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
215 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
216 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
218 /* CUBIC SPLINE TABLE DISPERSION */
219 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
220 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
221 GMX_MM_TRANSPOSE2_PD(Y,F);
222 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
223 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
224 GMX_MM_TRANSPOSE2_PD(G,H);
225 Heps = _mm_mul_pd(vfeps,H);
226 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
227 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
228 vvdw6 = _mm_mul_pd(c6_00,VV);
229 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
230 fvdw6 = _mm_mul_pd(c6_00,FF);
232 /* CUBIC SPLINE TABLE REPULSION */
233 vfitab = _mm_add_epi32(vfitab,ifour);
234 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
235 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
236 GMX_MM_TRANSPOSE2_PD(Y,F);
237 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
238 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
239 GMX_MM_TRANSPOSE2_PD(G,H);
240 Heps = _mm_mul_pd(vfeps,H);
241 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
242 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
243 vvdw12 = _mm_mul_pd(c12_00,VV);
244 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
245 fvdw12 = _mm_mul_pd(c12_00,FF);
246 vvdw = _mm_add_pd(vvdw12,vvdw6);
247 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
249 /* Update potential sum for this i atom from the interaction with this j atom. */
250 velecsum = _mm_add_pd(velecsum,velec);
251 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
253 fscal = _mm_add_pd(felec,fvdw);
255 /* Calculate temporary vectorial force */
256 tx = _mm_mul_pd(fscal,dx00);
257 ty = _mm_mul_pd(fscal,dy00);
258 tz = _mm_mul_pd(fscal,dz00);
260 /* Update vectorial force */
261 fix0 = _mm_add_pd(fix0,tx);
262 fiy0 = _mm_add_pd(fiy0,ty);
263 fiz0 = _mm_add_pd(fiz0,tz);
265 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
267 /* Inner loop uses 75 flops */
274 j_coord_offsetA = DIM*jnrA;
276 /* load j atom coordinates */
277 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
280 /* Calculate displacement vector */
281 dx00 = _mm_sub_pd(ix0,jx0);
282 dy00 = _mm_sub_pd(iy0,jy0);
283 dz00 = _mm_sub_pd(iz0,jz0);
285 /* Calculate squared distance and things based on it */
286 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
288 rinv00 = gmx_mm_invsqrt_pd(rsq00);
290 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
292 /* Load parameters for j particles */
293 jq0 = _mm_load_sd(charge+jnrA+0);
294 vdwjidx0A = 2*vdwtype[jnrA+0];
296 /**************************
297 * CALCULATE INTERACTIONS *
298 **************************/
300 r00 = _mm_mul_pd(rsq00,rinv00);
302 /* Compute parameters for interactions between i and j atoms */
303 qq00 = _mm_mul_pd(iq0,jq0);
304 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
306 /* Calculate table index by multiplying r with table scale and truncate to integer */
307 rt = _mm_mul_pd(r00,vftabscale);
308 vfitab = _mm_cvttpd_epi32(rt);
309 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
310 vfitab = _mm_slli_epi32(vfitab,3);
312 /* EWALD ELECTROSTATICS */
314 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
315 ewrt = _mm_mul_pd(r00,ewtabscale);
316 ewitab = _mm_cvttpd_epi32(ewrt);
317 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
318 ewitab = _mm_slli_epi32(ewitab,2);
319 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
320 ewtabD = _mm_setzero_pd();
321 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
322 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
323 ewtabFn = _mm_setzero_pd();
324 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
325 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
326 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
327 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
328 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
330 /* CUBIC SPLINE TABLE DISPERSION */
331 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
332 F = _mm_setzero_pd();
333 GMX_MM_TRANSPOSE2_PD(Y,F);
334 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
335 H = _mm_setzero_pd();
336 GMX_MM_TRANSPOSE2_PD(G,H);
337 Heps = _mm_mul_pd(vfeps,H);
338 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
339 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
340 vvdw6 = _mm_mul_pd(c6_00,VV);
341 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
342 fvdw6 = _mm_mul_pd(c6_00,FF);
344 /* CUBIC SPLINE TABLE REPULSION */
345 vfitab = _mm_add_epi32(vfitab,ifour);
346 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
347 F = _mm_setzero_pd();
348 GMX_MM_TRANSPOSE2_PD(Y,F);
349 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
350 H = _mm_setzero_pd();
351 GMX_MM_TRANSPOSE2_PD(G,H);
352 Heps = _mm_mul_pd(vfeps,H);
353 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
354 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
355 vvdw12 = _mm_mul_pd(c12_00,VV);
356 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
357 fvdw12 = _mm_mul_pd(c12_00,FF);
358 vvdw = _mm_add_pd(vvdw12,vvdw6);
359 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
363 velecsum = _mm_add_pd(velecsum,velec);
364 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
365 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
367 fscal = _mm_add_pd(felec,fvdw);
369 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
371 /* Calculate temporary vectorial force */
372 tx = _mm_mul_pd(fscal,dx00);
373 ty = _mm_mul_pd(fscal,dy00);
374 tz = _mm_mul_pd(fscal,dz00);
376 /* Update vectorial force */
377 fix0 = _mm_add_pd(fix0,tx);
378 fiy0 = _mm_add_pd(fiy0,ty);
379 fiz0 = _mm_add_pd(fiz0,tz);
381 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
383 /* Inner loop uses 75 flops */
386 /* End of innermost loop */
388 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
389 f+i_coord_offset,fshift+i_shift_offset);
392 /* Update potential energies */
393 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
394 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
396 /* Increment number of inner iterations */
397 inneriter += j_index_end - j_index_start;
399 /* Outer loop uses 9 flops */
402 /* Increment number of outer iterations */
405 /* Update outer/inner flops */
407 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*75);
410 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_sse2_double
411 * Electrostatics interaction: Ewald
412 * VdW interaction: CubicSplineTable
413 * Geometry: Particle-Particle
414 * Calculate force/pot: Force
417 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_sse2_double
418 (t_nblist * gmx_restrict nlist,
419 rvec * gmx_restrict xx,
420 rvec * gmx_restrict ff,
421 t_forcerec * gmx_restrict fr,
422 t_mdatoms * gmx_restrict mdatoms,
423 nb_kernel_data_t * gmx_restrict kernel_data,
424 t_nrnb * gmx_restrict nrnb)
426 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
427 * just 0 for non-waters.
428 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
429 * jnr indices corresponding to data put in the four positions in the SIMD register.
431 int i_shift_offset,i_coord_offset,outeriter,inneriter;
432 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
434 int j_coord_offsetA,j_coord_offsetB;
435 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
437 real *shiftvec,*fshift,*x,*f;
438 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
440 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
441 int vdwjidx0A,vdwjidx0B;
442 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
443 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
444 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
447 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
450 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
451 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
453 __m128i ifour = _mm_set1_epi32(4);
454 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
457 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
459 __m128d dummy_mask,cutoff_mask;
460 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
461 __m128d one = _mm_set1_pd(1.0);
462 __m128d two = _mm_set1_pd(2.0);
468 jindex = nlist->jindex;
470 shiftidx = nlist->shift;
472 shiftvec = fr->shift_vec[0];
473 fshift = fr->fshift[0];
474 facel = _mm_set1_pd(fr->epsfac);
475 charge = mdatoms->chargeA;
476 nvdwtype = fr->ntype;
478 vdwtype = mdatoms->typeA;
480 vftab = kernel_data->table_vdw->data;
481 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
483 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
484 ewtab = fr->ic->tabq_coul_F;
485 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
486 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
488 /* Avoid stupid compiler warnings */
496 /* Start outer loop over neighborlists */
497 for(iidx=0; iidx<nri; iidx++)
499 /* Load shift vector for this list */
500 i_shift_offset = DIM*shiftidx[iidx];
502 /* Load limits for loop over neighbors */
503 j_index_start = jindex[iidx];
504 j_index_end = jindex[iidx+1];
506 /* Get outer coordinate index */
508 i_coord_offset = DIM*inr;
510 /* Load i particle coords and add shift vector */
511 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
513 fix0 = _mm_setzero_pd();
514 fiy0 = _mm_setzero_pd();
515 fiz0 = _mm_setzero_pd();
517 /* Load parameters for i particles */
518 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
519 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
521 /* Start inner kernel loop */
522 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
525 /* Get j neighbor index, and coordinate index */
528 j_coord_offsetA = DIM*jnrA;
529 j_coord_offsetB = DIM*jnrB;
531 /* load j atom coordinates */
532 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
535 /* Calculate displacement vector */
536 dx00 = _mm_sub_pd(ix0,jx0);
537 dy00 = _mm_sub_pd(iy0,jy0);
538 dz00 = _mm_sub_pd(iz0,jz0);
540 /* Calculate squared distance and things based on it */
541 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
543 rinv00 = gmx_mm_invsqrt_pd(rsq00);
545 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
547 /* Load parameters for j particles */
548 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
549 vdwjidx0A = 2*vdwtype[jnrA+0];
550 vdwjidx0B = 2*vdwtype[jnrB+0];
552 /**************************
553 * CALCULATE INTERACTIONS *
554 **************************/
556 r00 = _mm_mul_pd(rsq00,rinv00);
558 /* Compute parameters for interactions between i and j atoms */
559 qq00 = _mm_mul_pd(iq0,jq0);
560 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
561 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
563 /* Calculate table index by multiplying r with table scale and truncate to integer */
564 rt = _mm_mul_pd(r00,vftabscale);
565 vfitab = _mm_cvttpd_epi32(rt);
566 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
567 vfitab = _mm_slli_epi32(vfitab,3);
569 /* EWALD ELECTROSTATICS */
571 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
572 ewrt = _mm_mul_pd(r00,ewtabscale);
573 ewitab = _mm_cvttpd_epi32(ewrt);
574 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
575 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
577 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
578 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
580 /* CUBIC SPLINE TABLE DISPERSION */
581 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
582 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
583 GMX_MM_TRANSPOSE2_PD(Y,F);
584 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
585 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
586 GMX_MM_TRANSPOSE2_PD(G,H);
587 Heps = _mm_mul_pd(vfeps,H);
588 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
589 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
590 fvdw6 = _mm_mul_pd(c6_00,FF);
592 /* CUBIC SPLINE TABLE REPULSION */
593 vfitab = _mm_add_epi32(vfitab,ifour);
594 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
595 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
596 GMX_MM_TRANSPOSE2_PD(Y,F);
597 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
598 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
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 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
603 fvdw12 = _mm_mul_pd(c12_00,FF);
604 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
606 fscal = _mm_add_pd(felec,fvdw);
608 /* Calculate temporary vectorial force */
609 tx = _mm_mul_pd(fscal,dx00);
610 ty = _mm_mul_pd(fscal,dy00);
611 tz = _mm_mul_pd(fscal,dz00);
613 /* Update vectorial force */
614 fix0 = _mm_add_pd(fix0,tx);
615 fiy0 = _mm_add_pd(fiy0,ty);
616 fiz0 = _mm_add_pd(fiz0,tz);
618 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
620 /* Inner loop uses 62 flops */
627 j_coord_offsetA = DIM*jnrA;
629 /* load j atom coordinates */
630 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
633 /* Calculate displacement vector */
634 dx00 = _mm_sub_pd(ix0,jx0);
635 dy00 = _mm_sub_pd(iy0,jy0);
636 dz00 = _mm_sub_pd(iz0,jz0);
638 /* Calculate squared distance and things based on it */
639 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
641 rinv00 = gmx_mm_invsqrt_pd(rsq00);
643 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
645 /* Load parameters for j particles */
646 jq0 = _mm_load_sd(charge+jnrA+0);
647 vdwjidx0A = 2*vdwtype[jnrA+0];
649 /**************************
650 * CALCULATE INTERACTIONS *
651 **************************/
653 r00 = _mm_mul_pd(rsq00,rinv00);
655 /* Compute parameters for interactions between i and j atoms */
656 qq00 = _mm_mul_pd(iq0,jq0);
657 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
659 /* Calculate table index by multiplying r with table scale and truncate to integer */
660 rt = _mm_mul_pd(r00,vftabscale);
661 vfitab = _mm_cvttpd_epi32(rt);
662 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
663 vfitab = _mm_slli_epi32(vfitab,3);
665 /* EWALD ELECTROSTATICS */
667 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
668 ewrt = _mm_mul_pd(r00,ewtabscale);
669 ewitab = _mm_cvttpd_epi32(ewrt);
670 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
671 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
672 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
673 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
675 /* CUBIC SPLINE TABLE DISPERSION */
676 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
677 F = _mm_setzero_pd();
678 GMX_MM_TRANSPOSE2_PD(Y,F);
679 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
680 H = _mm_setzero_pd();
681 GMX_MM_TRANSPOSE2_PD(G,H);
682 Heps = _mm_mul_pd(vfeps,H);
683 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
684 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
685 fvdw6 = _mm_mul_pd(c6_00,FF);
687 /* CUBIC SPLINE TABLE REPULSION */
688 vfitab = _mm_add_epi32(vfitab,ifour);
689 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
690 F = _mm_setzero_pd();
691 GMX_MM_TRANSPOSE2_PD(Y,F);
692 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
693 H = _mm_setzero_pd();
694 GMX_MM_TRANSPOSE2_PD(G,H);
695 Heps = _mm_mul_pd(vfeps,H);
696 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
697 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
698 fvdw12 = _mm_mul_pd(c12_00,FF);
699 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
701 fscal = _mm_add_pd(felec,fvdw);
703 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
705 /* Calculate temporary vectorial force */
706 tx = _mm_mul_pd(fscal,dx00);
707 ty = _mm_mul_pd(fscal,dy00);
708 tz = _mm_mul_pd(fscal,dz00);
710 /* Update vectorial force */
711 fix0 = _mm_add_pd(fix0,tx);
712 fiy0 = _mm_add_pd(fiy0,ty);
713 fiz0 = _mm_add_pd(fiz0,tz);
715 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
717 /* Inner loop uses 62 flops */
720 /* End of innermost loop */
722 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
723 f+i_coord_offset,fshift+i_shift_offset);
725 /* Increment number of inner iterations */
726 inneriter += j_index_end - j_index_start;
728 /* Outer loop uses 7 flops */
731 /* Increment number of outer iterations */
734 /* Update outer/inner flops */
736 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*62);