2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_double.h"
34 #include "kernelutil_x86_sse4_1_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_VF_sse4_1_double
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_VF_sse4_1_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;
83 __m128d dummy_mask,cutoff_mask;
84 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
85 __m128d one = _mm_set1_pd(1.0);
86 __m128d two = _mm_set1_pd(2.0);
92 jindex = nlist->jindex;
94 shiftidx = nlist->shift;
96 shiftvec = fr->shift_vec[0];
97 fshift = fr->fshift[0];
98 facel = _mm_set1_pd(fr->epsfac);
99 charge = mdatoms->chargeA;
100 nvdwtype = fr->ntype;
102 vdwtype = mdatoms->typeA;
104 vftab = kernel_data->table_elec->data;
105 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
107 /* Avoid stupid compiler warnings */
115 /* Start outer loop over neighborlists */
116 for(iidx=0; iidx<nri; iidx++)
118 /* Load shift vector for this list */
119 i_shift_offset = DIM*shiftidx[iidx];
121 /* Load limits for loop over neighbors */
122 j_index_start = jindex[iidx];
123 j_index_end = jindex[iidx+1];
125 /* Get outer coordinate index */
127 i_coord_offset = DIM*inr;
129 /* Load i particle coords and add shift vector */
130 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
132 fix0 = _mm_setzero_pd();
133 fiy0 = _mm_setzero_pd();
134 fiz0 = _mm_setzero_pd();
136 /* Load parameters for i particles */
137 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 /* Reset potential sums */
141 velecsum = _mm_setzero_pd();
142 vvdwsum = _mm_setzero_pd();
144 /* Start inner kernel loop */
145 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
148 /* Get j neighbor index, and coordinate index */
151 j_coord_offsetA = DIM*jnrA;
152 j_coord_offsetB = DIM*jnrB;
154 /* load j atom coordinates */
155 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
158 /* Calculate displacement vector */
159 dx00 = _mm_sub_pd(ix0,jx0);
160 dy00 = _mm_sub_pd(iy0,jy0);
161 dz00 = _mm_sub_pd(iz0,jz0);
163 /* Calculate squared distance and things based on it */
164 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
166 rinv00 = gmx_mm_invsqrt_pd(rsq00);
168 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
170 /* Load parameters for j particles */
171 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
172 vdwjidx0A = 2*vdwtype[jnrA+0];
173 vdwjidx0B = 2*vdwtype[jnrB+0];
175 /**************************
176 * CALCULATE INTERACTIONS *
177 **************************/
179 r00 = _mm_mul_pd(rsq00,rinv00);
181 /* Compute parameters for interactions between i and j atoms */
182 qq00 = _mm_mul_pd(iq0,jq0);
183 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
184 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
186 /* Calculate table index by multiplying r with table scale and truncate to integer */
187 rt = _mm_mul_pd(r00,vftabscale);
188 vfitab = _mm_cvttpd_epi32(rt);
189 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
190 vfitab = _mm_slli_epi32(vfitab,2);
192 /* CUBIC SPLINE TABLE ELECTROSTATICS */
193 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
194 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
195 GMX_MM_TRANSPOSE2_PD(Y,F);
196 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
197 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
198 GMX_MM_TRANSPOSE2_PD(G,H);
199 Heps = _mm_mul_pd(vfeps,H);
200 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
201 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
202 velec = _mm_mul_pd(qq00,VV);
203 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
204 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
206 /* LENNARD-JONES DISPERSION/REPULSION */
208 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
209 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
210 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
211 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
212 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
214 /* Update potential sum for this i atom from the interaction with this j atom. */
215 velecsum = _mm_add_pd(velecsum,velec);
216 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
218 fscal = _mm_add_pd(felec,fvdw);
220 /* Calculate temporary vectorial force */
221 tx = _mm_mul_pd(fscal,dx00);
222 ty = _mm_mul_pd(fscal,dy00);
223 tz = _mm_mul_pd(fscal,dz00);
225 /* Update vectorial force */
226 fix0 = _mm_add_pd(fix0,tx);
227 fiy0 = _mm_add_pd(fiy0,ty);
228 fiz0 = _mm_add_pd(fiz0,tz);
230 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
232 /* Inner loop uses 56 flops */
239 j_coord_offsetA = DIM*jnrA;
241 /* load j atom coordinates */
242 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
245 /* Calculate displacement vector */
246 dx00 = _mm_sub_pd(ix0,jx0);
247 dy00 = _mm_sub_pd(iy0,jy0);
248 dz00 = _mm_sub_pd(iz0,jz0);
250 /* Calculate squared distance and things based on it */
251 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
253 rinv00 = gmx_mm_invsqrt_pd(rsq00);
255 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
257 /* Load parameters for j particles */
258 jq0 = _mm_load_sd(charge+jnrA+0);
259 vdwjidx0A = 2*vdwtype[jnrA+0];
261 /**************************
262 * CALCULATE INTERACTIONS *
263 **************************/
265 r00 = _mm_mul_pd(rsq00,rinv00);
267 /* Compute parameters for interactions between i and j atoms */
268 qq00 = _mm_mul_pd(iq0,jq0);
269 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
271 /* Calculate table index by multiplying r with table scale and truncate to integer */
272 rt = _mm_mul_pd(r00,vftabscale);
273 vfitab = _mm_cvttpd_epi32(rt);
274 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
275 vfitab = _mm_slli_epi32(vfitab,2);
277 /* CUBIC SPLINE TABLE ELECTROSTATICS */
278 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
279 F = _mm_setzero_pd();
280 GMX_MM_TRANSPOSE2_PD(Y,F);
281 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
282 H = _mm_setzero_pd();
283 GMX_MM_TRANSPOSE2_PD(G,H);
284 Heps = _mm_mul_pd(vfeps,H);
285 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
286 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
287 velec = _mm_mul_pd(qq00,VV);
288 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
289 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
291 /* LENNARD-JONES DISPERSION/REPULSION */
293 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
294 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
295 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
296 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
297 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
301 velecsum = _mm_add_pd(velecsum,velec);
302 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
303 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
305 fscal = _mm_add_pd(felec,fvdw);
307 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
309 /* Calculate temporary vectorial force */
310 tx = _mm_mul_pd(fscal,dx00);
311 ty = _mm_mul_pd(fscal,dy00);
312 tz = _mm_mul_pd(fscal,dz00);
314 /* Update vectorial force */
315 fix0 = _mm_add_pd(fix0,tx);
316 fiy0 = _mm_add_pd(fiy0,ty);
317 fiz0 = _mm_add_pd(fiz0,tz);
319 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
321 /* Inner loop uses 56 flops */
324 /* End of innermost loop */
326 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
327 f+i_coord_offset,fshift+i_shift_offset);
330 /* Update potential energies */
331 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
332 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
334 /* Increment number of inner iterations */
335 inneriter += j_index_end - j_index_start;
337 /* Outer loop uses 9 flops */
340 /* Increment number of outer iterations */
343 /* Update outer/inner flops */
345 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*56);
348 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse4_1_double
349 * Electrostatics interaction: CubicSplineTable
350 * VdW interaction: LennardJones
351 * Geometry: Particle-Particle
352 * Calculate force/pot: Force
355 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse4_1_double
356 (t_nblist * gmx_restrict nlist,
357 rvec * gmx_restrict xx,
358 rvec * gmx_restrict ff,
359 t_forcerec * gmx_restrict fr,
360 t_mdatoms * gmx_restrict mdatoms,
361 nb_kernel_data_t * gmx_restrict kernel_data,
362 t_nrnb * gmx_restrict nrnb)
364 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
365 * just 0 for non-waters.
366 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
367 * jnr indices corresponding to data put in the four positions in the SIMD register.
369 int i_shift_offset,i_coord_offset,outeriter,inneriter;
370 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
372 int j_coord_offsetA,j_coord_offsetB;
373 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
375 real *shiftvec,*fshift,*x,*f;
376 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
378 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
379 int vdwjidx0A,vdwjidx0B;
380 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
381 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
382 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
385 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
388 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
389 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
391 __m128i ifour = _mm_set1_epi32(4);
392 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
394 __m128d dummy_mask,cutoff_mask;
395 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
396 __m128d one = _mm_set1_pd(1.0);
397 __m128d two = _mm_set1_pd(2.0);
403 jindex = nlist->jindex;
405 shiftidx = nlist->shift;
407 shiftvec = fr->shift_vec[0];
408 fshift = fr->fshift[0];
409 facel = _mm_set1_pd(fr->epsfac);
410 charge = mdatoms->chargeA;
411 nvdwtype = fr->ntype;
413 vdwtype = mdatoms->typeA;
415 vftab = kernel_data->table_elec->data;
416 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
418 /* Avoid stupid compiler warnings */
426 /* Start outer loop over neighborlists */
427 for(iidx=0; iidx<nri; iidx++)
429 /* Load shift vector for this list */
430 i_shift_offset = DIM*shiftidx[iidx];
432 /* Load limits for loop over neighbors */
433 j_index_start = jindex[iidx];
434 j_index_end = jindex[iidx+1];
436 /* Get outer coordinate index */
438 i_coord_offset = DIM*inr;
440 /* Load i particle coords and add shift vector */
441 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
443 fix0 = _mm_setzero_pd();
444 fiy0 = _mm_setzero_pd();
445 fiz0 = _mm_setzero_pd();
447 /* Load parameters for i particles */
448 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
449 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
451 /* Start inner kernel loop */
452 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
455 /* Get j neighbor index, and coordinate index */
458 j_coord_offsetA = DIM*jnrA;
459 j_coord_offsetB = DIM*jnrB;
461 /* load j atom coordinates */
462 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
465 /* Calculate displacement vector */
466 dx00 = _mm_sub_pd(ix0,jx0);
467 dy00 = _mm_sub_pd(iy0,jy0);
468 dz00 = _mm_sub_pd(iz0,jz0);
470 /* Calculate squared distance and things based on it */
471 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
473 rinv00 = gmx_mm_invsqrt_pd(rsq00);
475 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
477 /* Load parameters for j particles */
478 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
479 vdwjidx0A = 2*vdwtype[jnrA+0];
480 vdwjidx0B = 2*vdwtype[jnrB+0];
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
486 r00 = _mm_mul_pd(rsq00,rinv00);
488 /* Compute parameters for interactions between i and j atoms */
489 qq00 = _mm_mul_pd(iq0,jq0);
490 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
491 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
493 /* Calculate table index by multiplying r with table scale and truncate to integer */
494 rt = _mm_mul_pd(r00,vftabscale);
495 vfitab = _mm_cvttpd_epi32(rt);
496 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
497 vfitab = _mm_slli_epi32(vfitab,2);
499 /* CUBIC SPLINE TABLE ELECTROSTATICS */
500 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
501 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
502 GMX_MM_TRANSPOSE2_PD(Y,F);
503 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
504 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
505 GMX_MM_TRANSPOSE2_PD(G,H);
506 Heps = _mm_mul_pd(vfeps,H);
507 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
508 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
509 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
511 /* LENNARD-JONES DISPERSION/REPULSION */
513 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
514 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
516 fscal = _mm_add_pd(felec,fvdw);
518 /* Calculate temporary vectorial force */
519 tx = _mm_mul_pd(fscal,dx00);
520 ty = _mm_mul_pd(fscal,dy00);
521 tz = _mm_mul_pd(fscal,dz00);
523 /* Update vectorial force */
524 fix0 = _mm_add_pd(fix0,tx);
525 fiy0 = _mm_add_pd(fiy0,ty);
526 fiz0 = _mm_add_pd(fiz0,tz);
528 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
530 /* Inner loop uses 47 flops */
537 j_coord_offsetA = DIM*jnrA;
539 /* load j atom coordinates */
540 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
543 /* Calculate displacement vector */
544 dx00 = _mm_sub_pd(ix0,jx0);
545 dy00 = _mm_sub_pd(iy0,jy0);
546 dz00 = _mm_sub_pd(iz0,jz0);
548 /* Calculate squared distance and things based on it */
549 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
551 rinv00 = gmx_mm_invsqrt_pd(rsq00);
553 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
555 /* Load parameters for j particles */
556 jq0 = _mm_load_sd(charge+jnrA+0);
557 vdwjidx0A = 2*vdwtype[jnrA+0];
559 /**************************
560 * CALCULATE INTERACTIONS *
561 **************************/
563 r00 = _mm_mul_pd(rsq00,rinv00);
565 /* Compute parameters for interactions between i and j atoms */
566 qq00 = _mm_mul_pd(iq0,jq0);
567 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
569 /* Calculate table index by multiplying r with table scale and truncate to integer */
570 rt = _mm_mul_pd(r00,vftabscale);
571 vfitab = _mm_cvttpd_epi32(rt);
572 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
573 vfitab = _mm_slli_epi32(vfitab,2);
575 /* CUBIC SPLINE TABLE ELECTROSTATICS */
576 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
577 F = _mm_setzero_pd();
578 GMX_MM_TRANSPOSE2_PD(Y,F);
579 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
580 H = _mm_setzero_pd();
581 GMX_MM_TRANSPOSE2_PD(G,H);
582 Heps = _mm_mul_pd(vfeps,H);
583 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
584 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
585 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
587 /* LENNARD-JONES DISPERSION/REPULSION */
589 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
590 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
592 fscal = _mm_add_pd(felec,fvdw);
594 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
596 /* Calculate temporary vectorial force */
597 tx = _mm_mul_pd(fscal,dx00);
598 ty = _mm_mul_pd(fscal,dy00);
599 tz = _mm_mul_pd(fscal,dz00);
601 /* Update vectorial force */
602 fix0 = _mm_add_pd(fix0,tx);
603 fiy0 = _mm_add_pd(fiy0,ty);
604 fiz0 = _mm_add_pd(fiz0,tz);
606 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
608 /* Inner loop uses 47 flops */
611 /* End of innermost loop */
613 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
614 f+i_coord_offset,fshift+i_shift_offset);
616 /* Increment number of inner iterations */
617 inneriter += j_index_end - j_index_start;
619 /* Outer loop uses 7 flops */
622 /* Increment number of outer iterations */
625 /* Update outer/inner flops */
627 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*47);