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_VdwLJ_GeomP1P1_VF_sse2_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwLJ_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 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
82 __m128d dummy_mask,cutoff_mask;
83 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
84 __m128d one = _mm_set1_pd(1.0);
85 __m128d two = _mm_set1_pd(2.0);
91 jindex = nlist->jindex;
93 shiftidx = nlist->shift;
95 shiftvec = fr->shift_vec[0];
96 fshift = fr->fshift[0];
97 facel = _mm_set1_pd(fr->epsfac);
98 charge = mdatoms->chargeA;
101 vdwtype = mdatoms->typeA;
103 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
104 ewtab = fr->ic->tabq_coul_FDV0;
105 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
106 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
108 /* Avoid stupid compiler warnings */
116 /* Start outer loop over neighborlists */
117 for(iidx=0; iidx<nri; iidx++)
119 /* Load shift vector for this list */
120 i_shift_offset = DIM*shiftidx[iidx];
122 /* Load limits for loop over neighbors */
123 j_index_start = jindex[iidx];
124 j_index_end = jindex[iidx+1];
126 /* Get outer coordinate index */
128 i_coord_offset = DIM*inr;
130 /* Load i particle coords and add shift vector */
131 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
133 fix0 = _mm_setzero_pd();
134 fiy0 = _mm_setzero_pd();
135 fiz0 = _mm_setzero_pd();
137 /* Load parameters for i particles */
138 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
139 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
141 /* Reset potential sums */
142 velecsum = _mm_setzero_pd();
143 vvdwsum = _mm_setzero_pd();
145 /* Start inner kernel loop */
146 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
149 /* Get j neighbor index, and coordinate index */
152 j_coord_offsetA = DIM*jnrA;
153 j_coord_offsetB = DIM*jnrB;
155 /* load j atom coordinates */
156 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
159 /* Calculate displacement vector */
160 dx00 = _mm_sub_pd(ix0,jx0);
161 dy00 = _mm_sub_pd(iy0,jy0);
162 dz00 = _mm_sub_pd(iz0,jz0);
164 /* Calculate squared distance and things based on it */
165 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
167 rinv00 = gmx_mm_invsqrt_pd(rsq00);
169 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
171 /* Load parameters for j particles */
172 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
173 vdwjidx0A = 2*vdwtype[jnrA+0];
174 vdwjidx0B = 2*vdwtype[jnrB+0];
176 /**************************
177 * CALCULATE INTERACTIONS *
178 **************************/
180 r00 = _mm_mul_pd(rsq00,rinv00);
182 /* Compute parameters for interactions between i and j atoms */
183 qq00 = _mm_mul_pd(iq0,jq0);
184 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
185 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
187 /* EWALD ELECTROSTATICS */
189 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
190 ewrt = _mm_mul_pd(r00,ewtabscale);
191 ewitab = _mm_cvttpd_epi32(ewrt);
192 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
193 ewitab = _mm_slli_epi32(ewitab,2);
194 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
195 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
196 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
197 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
198 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
199 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
200 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
201 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
202 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
203 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
205 /* LENNARD-JONES DISPERSION/REPULSION */
207 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
208 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
209 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
210 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
211 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
213 /* Update potential sum for this i atom from the interaction with this j atom. */
214 velecsum = _mm_add_pd(velecsum,velec);
215 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
217 fscal = _mm_add_pd(felec,fvdw);
219 /* Calculate temporary vectorial force */
220 tx = _mm_mul_pd(fscal,dx00);
221 ty = _mm_mul_pd(fscal,dy00);
222 tz = _mm_mul_pd(fscal,dz00);
224 /* Update vectorial force */
225 fix0 = _mm_add_pd(fix0,tx);
226 fiy0 = _mm_add_pd(fiy0,ty);
227 fiz0 = _mm_add_pd(fiz0,tz);
229 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
231 /* Inner loop uses 53 flops */
238 j_coord_offsetA = DIM*jnrA;
240 /* load j atom coordinates */
241 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
244 /* Calculate displacement vector */
245 dx00 = _mm_sub_pd(ix0,jx0);
246 dy00 = _mm_sub_pd(iy0,jy0);
247 dz00 = _mm_sub_pd(iz0,jz0);
249 /* Calculate squared distance and things based on it */
250 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
252 rinv00 = gmx_mm_invsqrt_pd(rsq00);
254 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
256 /* Load parameters for j particles */
257 jq0 = _mm_load_sd(charge+jnrA+0);
258 vdwjidx0A = 2*vdwtype[jnrA+0];
260 /**************************
261 * CALCULATE INTERACTIONS *
262 **************************/
264 r00 = _mm_mul_pd(rsq00,rinv00);
266 /* Compute parameters for interactions between i and j atoms */
267 qq00 = _mm_mul_pd(iq0,jq0);
268 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
270 /* EWALD ELECTROSTATICS */
272 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
273 ewrt = _mm_mul_pd(r00,ewtabscale);
274 ewitab = _mm_cvttpd_epi32(ewrt);
275 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
276 ewitab = _mm_slli_epi32(ewitab,2);
277 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
278 ewtabD = _mm_setzero_pd();
279 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
280 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
281 ewtabFn = _mm_setzero_pd();
282 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
283 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
284 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
285 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
286 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
288 /* LENNARD-JONES DISPERSION/REPULSION */
290 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
291 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
292 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
293 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
294 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
296 /* Update potential sum for this i atom from the interaction with this j atom. */
297 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
298 velecsum = _mm_add_pd(velecsum,velec);
299 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
300 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
302 fscal = _mm_add_pd(felec,fvdw);
304 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
306 /* Calculate temporary vectorial force */
307 tx = _mm_mul_pd(fscal,dx00);
308 ty = _mm_mul_pd(fscal,dy00);
309 tz = _mm_mul_pd(fscal,dz00);
311 /* Update vectorial force */
312 fix0 = _mm_add_pd(fix0,tx);
313 fiy0 = _mm_add_pd(fiy0,ty);
314 fiz0 = _mm_add_pd(fiz0,tz);
316 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
318 /* Inner loop uses 53 flops */
321 /* End of innermost loop */
323 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
324 f+i_coord_offset,fshift+i_shift_offset);
327 /* Update potential energies */
328 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
329 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
331 /* Increment number of inner iterations */
332 inneriter += j_index_end - j_index_start;
334 /* Outer loop uses 9 flops */
337 /* Increment number of outer iterations */
340 /* Update outer/inner flops */
342 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*53);
345 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse2_double
346 * Electrostatics interaction: Ewald
347 * VdW interaction: LennardJones
348 * Geometry: Particle-Particle
349 * Calculate force/pot: Force
352 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse2_double
353 (t_nblist * gmx_restrict nlist,
354 rvec * gmx_restrict xx,
355 rvec * gmx_restrict ff,
356 t_forcerec * gmx_restrict fr,
357 t_mdatoms * gmx_restrict mdatoms,
358 nb_kernel_data_t * gmx_restrict kernel_data,
359 t_nrnb * gmx_restrict nrnb)
361 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
362 * just 0 for non-waters.
363 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
364 * jnr indices corresponding to data put in the four positions in the SIMD register.
366 int i_shift_offset,i_coord_offset,outeriter,inneriter;
367 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
369 int j_coord_offsetA,j_coord_offsetB;
370 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
372 real *shiftvec,*fshift,*x,*f;
373 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
375 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
376 int vdwjidx0A,vdwjidx0B;
377 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
378 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
379 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
382 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
385 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
386 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
388 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
390 __m128d dummy_mask,cutoff_mask;
391 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
392 __m128d one = _mm_set1_pd(1.0);
393 __m128d two = _mm_set1_pd(2.0);
399 jindex = nlist->jindex;
401 shiftidx = nlist->shift;
403 shiftvec = fr->shift_vec[0];
404 fshift = fr->fshift[0];
405 facel = _mm_set1_pd(fr->epsfac);
406 charge = mdatoms->chargeA;
407 nvdwtype = fr->ntype;
409 vdwtype = mdatoms->typeA;
411 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
412 ewtab = fr->ic->tabq_coul_F;
413 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
414 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
416 /* Avoid stupid compiler warnings */
424 /* Start outer loop over neighborlists */
425 for(iidx=0; iidx<nri; iidx++)
427 /* Load shift vector for this list */
428 i_shift_offset = DIM*shiftidx[iidx];
430 /* Load limits for loop over neighbors */
431 j_index_start = jindex[iidx];
432 j_index_end = jindex[iidx+1];
434 /* Get outer coordinate index */
436 i_coord_offset = DIM*inr;
438 /* Load i particle coords and add shift vector */
439 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
441 fix0 = _mm_setzero_pd();
442 fiy0 = _mm_setzero_pd();
443 fiz0 = _mm_setzero_pd();
445 /* Load parameters for i particles */
446 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
447 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
449 /* Start inner kernel loop */
450 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
453 /* Get j neighbor index, and coordinate index */
456 j_coord_offsetA = DIM*jnrA;
457 j_coord_offsetB = DIM*jnrB;
459 /* load j atom coordinates */
460 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
463 /* Calculate displacement vector */
464 dx00 = _mm_sub_pd(ix0,jx0);
465 dy00 = _mm_sub_pd(iy0,jy0);
466 dz00 = _mm_sub_pd(iz0,jz0);
468 /* Calculate squared distance and things based on it */
469 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
471 rinv00 = gmx_mm_invsqrt_pd(rsq00);
473 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
475 /* Load parameters for j particles */
476 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
477 vdwjidx0A = 2*vdwtype[jnrA+0];
478 vdwjidx0B = 2*vdwtype[jnrB+0];
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 r00 = _mm_mul_pd(rsq00,rinv00);
486 /* Compute parameters for interactions between i and j atoms */
487 qq00 = _mm_mul_pd(iq0,jq0);
488 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
489 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
491 /* EWALD ELECTROSTATICS */
493 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
494 ewrt = _mm_mul_pd(r00,ewtabscale);
495 ewitab = _mm_cvttpd_epi32(ewrt);
496 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
497 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
499 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
500 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
502 /* LENNARD-JONES DISPERSION/REPULSION */
504 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
505 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
507 fscal = _mm_add_pd(felec,fvdw);
509 /* Calculate temporary vectorial force */
510 tx = _mm_mul_pd(fscal,dx00);
511 ty = _mm_mul_pd(fscal,dy00);
512 tz = _mm_mul_pd(fscal,dz00);
514 /* Update vectorial force */
515 fix0 = _mm_add_pd(fix0,tx);
516 fiy0 = _mm_add_pd(fiy0,ty);
517 fiz0 = _mm_add_pd(fiz0,tz);
519 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
521 /* Inner loop uses 43 flops */
528 j_coord_offsetA = DIM*jnrA;
530 /* load j atom coordinates */
531 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
534 /* Calculate displacement vector */
535 dx00 = _mm_sub_pd(ix0,jx0);
536 dy00 = _mm_sub_pd(iy0,jy0);
537 dz00 = _mm_sub_pd(iz0,jz0);
539 /* Calculate squared distance and things based on it */
540 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
542 rinv00 = gmx_mm_invsqrt_pd(rsq00);
544 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
546 /* Load parameters for j particles */
547 jq0 = _mm_load_sd(charge+jnrA+0);
548 vdwjidx0A = 2*vdwtype[jnrA+0];
550 /**************************
551 * CALCULATE INTERACTIONS *
552 **************************/
554 r00 = _mm_mul_pd(rsq00,rinv00);
556 /* Compute parameters for interactions between i and j atoms */
557 qq00 = _mm_mul_pd(iq0,jq0);
558 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
560 /* EWALD ELECTROSTATICS */
562 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
563 ewrt = _mm_mul_pd(r00,ewtabscale);
564 ewitab = _mm_cvttpd_epi32(ewrt);
565 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
566 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
567 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
568 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
570 /* LENNARD-JONES DISPERSION/REPULSION */
572 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
573 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
575 fscal = _mm_add_pd(felec,fvdw);
577 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
579 /* Calculate temporary vectorial force */
580 tx = _mm_mul_pd(fscal,dx00);
581 ty = _mm_mul_pd(fscal,dy00);
582 tz = _mm_mul_pd(fscal,dz00);
584 /* Update vectorial force */
585 fix0 = _mm_add_pd(fix0,tx);
586 fiy0 = _mm_add_pd(fiy0,ty);
587 fiz0 = _mm_add_pd(fiz0,tz);
589 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
591 /* Inner loop uses 43 flops */
594 /* End of innermost loop */
596 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
597 f+i_coord_offset,fshift+i_shift_offset);
599 /* Increment number of inner iterations */
600 inneriter += j_index_end - j_index_start;
602 /* Outer loop uses 7 flops */
605 /* Increment number of outer iterations */
608 /* Update outer/inner flops */
610 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*43);