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_GeomW4P1_VF_sse2_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_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;
69 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
73 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
74 int vdwjidx0A,vdwjidx0B;
75 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
77 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
78 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
79 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
80 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
86 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
87 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
89 __m128i ifour = _mm_set1_epi32(4);
90 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
93 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
95 __m128d dummy_mask,cutoff_mask;
96 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
97 __m128d one = _mm_set1_pd(1.0);
98 __m128d two = _mm_set1_pd(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm_set1_pd(fr->epsfac);
111 charge = mdatoms->chargeA;
112 nvdwtype = fr->ntype;
114 vdwtype = mdatoms->typeA;
116 vftab = kernel_data->table_vdw->data;
117 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
119 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
122 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
127 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
128 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
129 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
131 /* Avoid stupid compiler warnings */
139 /* Start outer loop over neighborlists */
140 for(iidx=0; iidx<nri; iidx++)
142 /* Load shift vector for this list */
143 i_shift_offset = DIM*shiftidx[iidx];
145 /* Load limits for loop over neighbors */
146 j_index_start = jindex[iidx];
147 j_index_end = jindex[iidx+1];
149 /* Get outer coordinate index */
151 i_coord_offset = DIM*inr;
153 /* Load i particle coords and add shift vector */
154 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
155 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
157 fix0 = _mm_setzero_pd();
158 fiy0 = _mm_setzero_pd();
159 fiz0 = _mm_setzero_pd();
160 fix1 = _mm_setzero_pd();
161 fiy1 = _mm_setzero_pd();
162 fiz1 = _mm_setzero_pd();
163 fix2 = _mm_setzero_pd();
164 fiy2 = _mm_setzero_pd();
165 fiz2 = _mm_setzero_pd();
166 fix3 = _mm_setzero_pd();
167 fiy3 = _mm_setzero_pd();
168 fiz3 = _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);
198 dx30 = _mm_sub_pd(ix3,jx0);
199 dy30 = _mm_sub_pd(iy3,jy0);
200 dz30 = _mm_sub_pd(iz3,jz0);
202 /* Calculate squared distance and things based on it */
203 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
204 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
205 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
206 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
208 rinv00 = gmx_mm_invsqrt_pd(rsq00);
209 rinv10 = gmx_mm_invsqrt_pd(rsq10);
210 rinv20 = gmx_mm_invsqrt_pd(rsq20);
211 rinv30 = gmx_mm_invsqrt_pd(rsq30);
213 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
214 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
215 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
217 /* Load parameters for j particles */
218 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
219 vdwjidx0A = 2*vdwtype[jnrA+0];
220 vdwjidx0B = 2*vdwtype[jnrB+0];
222 fjx0 = _mm_setzero_pd();
223 fjy0 = _mm_setzero_pd();
224 fjz0 = _mm_setzero_pd();
226 /**************************
227 * CALCULATE INTERACTIONS *
228 **************************/
230 r00 = _mm_mul_pd(rsq00,rinv00);
232 /* Compute parameters for interactions between i and j atoms */
233 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
234 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
236 /* Calculate table index by multiplying r with table scale and truncate to integer */
237 rt = _mm_mul_pd(r00,vftabscale);
238 vfitab = _mm_cvttpd_epi32(rt);
239 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
240 vfitab = _mm_slli_epi32(vfitab,3);
242 /* CUBIC SPLINE TABLE DISPERSION */
243 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
244 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
245 GMX_MM_TRANSPOSE2_PD(Y,F);
246 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
247 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
248 GMX_MM_TRANSPOSE2_PD(G,H);
249 Heps = _mm_mul_pd(vfeps,H);
250 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
251 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
252 vvdw6 = _mm_mul_pd(c6_00,VV);
253 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
254 fvdw6 = _mm_mul_pd(c6_00,FF);
256 /* CUBIC SPLINE TABLE REPULSION */
257 vfitab = _mm_add_epi32(vfitab,ifour);
258 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
259 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
260 GMX_MM_TRANSPOSE2_PD(Y,F);
261 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
262 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
263 GMX_MM_TRANSPOSE2_PD(G,H);
264 Heps = _mm_mul_pd(vfeps,H);
265 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
266 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
267 vvdw12 = _mm_mul_pd(c12_00,VV);
268 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
269 fvdw12 = _mm_mul_pd(c12_00,FF);
270 vvdw = _mm_add_pd(vvdw12,vvdw6);
271 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
273 /* Update potential sum for this i atom from the interaction with this j atom. */
274 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
278 /* Calculate temporary vectorial force */
279 tx = _mm_mul_pd(fscal,dx00);
280 ty = _mm_mul_pd(fscal,dy00);
281 tz = _mm_mul_pd(fscal,dz00);
283 /* Update vectorial force */
284 fix0 = _mm_add_pd(fix0,tx);
285 fiy0 = _mm_add_pd(fiy0,ty);
286 fiz0 = _mm_add_pd(fiz0,tz);
288 fjx0 = _mm_add_pd(fjx0,tx);
289 fjy0 = _mm_add_pd(fjy0,ty);
290 fjz0 = _mm_add_pd(fjz0,tz);
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 r10 = _mm_mul_pd(rsq10,rinv10);
298 /* Compute parameters for interactions between i and j atoms */
299 qq10 = _mm_mul_pd(iq1,jq0);
301 /* EWALD ELECTROSTATICS */
303 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
304 ewrt = _mm_mul_pd(r10,ewtabscale);
305 ewitab = _mm_cvttpd_epi32(ewrt);
306 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
307 ewitab = _mm_slli_epi32(ewitab,2);
308 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
309 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
310 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
311 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
312 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
313 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
314 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
315 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
316 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
317 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
319 /* Update potential sum for this i atom from the interaction with this j atom. */
320 velecsum = _mm_add_pd(velecsum,velec);
324 /* Calculate temporary vectorial force */
325 tx = _mm_mul_pd(fscal,dx10);
326 ty = _mm_mul_pd(fscal,dy10);
327 tz = _mm_mul_pd(fscal,dz10);
329 /* Update vectorial force */
330 fix1 = _mm_add_pd(fix1,tx);
331 fiy1 = _mm_add_pd(fiy1,ty);
332 fiz1 = _mm_add_pd(fiz1,tz);
334 fjx0 = _mm_add_pd(fjx0,tx);
335 fjy0 = _mm_add_pd(fjy0,ty);
336 fjz0 = _mm_add_pd(fjz0,tz);
338 /**************************
339 * CALCULATE INTERACTIONS *
340 **************************/
342 r20 = _mm_mul_pd(rsq20,rinv20);
344 /* Compute parameters for interactions between i and j atoms */
345 qq20 = _mm_mul_pd(iq2,jq0);
347 /* EWALD ELECTROSTATICS */
349 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
350 ewrt = _mm_mul_pd(r20,ewtabscale);
351 ewitab = _mm_cvttpd_epi32(ewrt);
352 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
353 ewitab = _mm_slli_epi32(ewitab,2);
354 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
355 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
356 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
357 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
358 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
359 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
360 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
361 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
362 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
363 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velecsum = _mm_add_pd(velecsum,velec);
370 /* Calculate temporary vectorial force */
371 tx = _mm_mul_pd(fscal,dx20);
372 ty = _mm_mul_pd(fscal,dy20);
373 tz = _mm_mul_pd(fscal,dz20);
375 /* Update vectorial force */
376 fix2 = _mm_add_pd(fix2,tx);
377 fiy2 = _mm_add_pd(fiy2,ty);
378 fiz2 = _mm_add_pd(fiz2,tz);
380 fjx0 = _mm_add_pd(fjx0,tx);
381 fjy0 = _mm_add_pd(fjy0,ty);
382 fjz0 = _mm_add_pd(fjz0,tz);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 r30 = _mm_mul_pd(rsq30,rinv30);
390 /* Compute parameters for interactions between i and j atoms */
391 qq30 = _mm_mul_pd(iq3,jq0);
393 /* EWALD ELECTROSTATICS */
395 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
396 ewrt = _mm_mul_pd(r30,ewtabscale);
397 ewitab = _mm_cvttpd_epi32(ewrt);
398 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
399 ewitab = _mm_slli_epi32(ewitab,2);
400 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
401 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
402 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
403 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
404 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
405 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
406 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
407 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
408 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
409 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velecsum = _mm_add_pd(velecsum,velec);
416 /* Calculate temporary vectorial force */
417 tx = _mm_mul_pd(fscal,dx30);
418 ty = _mm_mul_pd(fscal,dy30);
419 tz = _mm_mul_pd(fscal,dz30);
421 /* Update vectorial force */
422 fix3 = _mm_add_pd(fix3,tx);
423 fiy3 = _mm_add_pd(fiy3,ty);
424 fiz3 = _mm_add_pd(fiz3,tz);
426 fjx0 = _mm_add_pd(fjx0,tx);
427 fjy0 = _mm_add_pd(fjy0,ty);
428 fjz0 = _mm_add_pd(fjz0,tz);
430 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
432 /* Inner loop uses 182 flops */
439 j_coord_offsetA = DIM*jnrA;
441 /* load j atom coordinates */
442 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
445 /* Calculate displacement vector */
446 dx00 = _mm_sub_pd(ix0,jx0);
447 dy00 = _mm_sub_pd(iy0,jy0);
448 dz00 = _mm_sub_pd(iz0,jz0);
449 dx10 = _mm_sub_pd(ix1,jx0);
450 dy10 = _mm_sub_pd(iy1,jy0);
451 dz10 = _mm_sub_pd(iz1,jz0);
452 dx20 = _mm_sub_pd(ix2,jx0);
453 dy20 = _mm_sub_pd(iy2,jy0);
454 dz20 = _mm_sub_pd(iz2,jz0);
455 dx30 = _mm_sub_pd(ix3,jx0);
456 dy30 = _mm_sub_pd(iy3,jy0);
457 dz30 = _mm_sub_pd(iz3,jz0);
459 /* Calculate squared distance and things based on it */
460 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
461 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
462 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
463 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
465 rinv00 = gmx_mm_invsqrt_pd(rsq00);
466 rinv10 = gmx_mm_invsqrt_pd(rsq10);
467 rinv20 = gmx_mm_invsqrt_pd(rsq20);
468 rinv30 = gmx_mm_invsqrt_pd(rsq30);
470 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
471 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
472 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
474 /* Load parameters for j particles */
475 jq0 = _mm_load_sd(charge+jnrA+0);
476 vdwjidx0A = 2*vdwtype[jnrA+0];
478 fjx0 = _mm_setzero_pd();
479 fjy0 = _mm_setzero_pd();
480 fjz0 = _mm_setzero_pd();
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
486 r00 = _mm_mul_pd(rsq00,rinv00);
488 /* Compute parameters for interactions between i and j atoms */
489 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
491 /* Calculate table index by multiplying r with table scale and truncate to integer */
492 rt = _mm_mul_pd(r00,vftabscale);
493 vfitab = _mm_cvttpd_epi32(rt);
494 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
495 vfitab = _mm_slli_epi32(vfitab,3);
497 /* CUBIC SPLINE TABLE DISPERSION */
498 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
499 F = _mm_setzero_pd();
500 GMX_MM_TRANSPOSE2_PD(Y,F);
501 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
502 H = _mm_setzero_pd();
503 GMX_MM_TRANSPOSE2_PD(G,H);
504 Heps = _mm_mul_pd(vfeps,H);
505 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
506 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
507 vvdw6 = _mm_mul_pd(c6_00,VV);
508 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
509 fvdw6 = _mm_mul_pd(c6_00,FF);
511 /* CUBIC SPLINE TABLE REPULSION */
512 vfitab = _mm_add_epi32(vfitab,ifour);
513 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
514 F = _mm_setzero_pd();
515 GMX_MM_TRANSPOSE2_PD(Y,F);
516 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
517 H = _mm_setzero_pd();
518 GMX_MM_TRANSPOSE2_PD(G,H);
519 Heps = _mm_mul_pd(vfeps,H);
520 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
521 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
522 vvdw12 = _mm_mul_pd(c12_00,VV);
523 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
524 fvdw12 = _mm_mul_pd(c12_00,FF);
525 vvdw = _mm_add_pd(vvdw12,vvdw6);
526 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
528 /* Update potential sum for this i atom from the interaction with this j atom. */
529 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
530 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
534 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
536 /* Calculate temporary vectorial force */
537 tx = _mm_mul_pd(fscal,dx00);
538 ty = _mm_mul_pd(fscal,dy00);
539 tz = _mm_mul_pd(fscal,dz00);
541 /* Update vectorial force */
542 fix0 = _mm_add_pd(fix0,tx);
543 fiy0 = _mm_add_pd(fiy0,ty);
544 fiz0 = _mm_add_pd(fiz0,tz);
546 fjx0 = _mm_add_pd(fjx0,tx);
547 fjy0 = _mm_add_pd(fjy0,ty);
548 fjz0 = _mm_add_pd(fjz0,tz);
550 /**************************
551 * CALCULATE INTERACTIONS *
552 **************************/
554 r10 = _mm_mul_pd(rsq10,rinv10);
556 /* Compute parameters for interactions between i and j atoms */
557 qq10 = _mm_mul_pd(iq1,jq0);
559 /* EWALD ELECTROSTATICS */
561 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
562 ewrt = _mm_mul_pd(r10,ewtabscale);
563 ewitab = _mm_cvttpd_epi32(ewrt);
564 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
565 ewitab = _mm_slli_epi32(ewitab,2);
566 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
567 ewtabD = _mm_setzero_pd();
568 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
569 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
570 ewtabFn = _mm_setzero_pd();
571 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
572 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
573 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
574 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
575 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
577 /* Update potential sum for this i atom from the interaction with this j atom. */
578 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
579 velecsum = _mm_add_pd(velecsum,velec);
583 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
585 /* Calculate temporary vectorial force */
586 tx = _mm_mul_pd(fscal,dx10);
587 ty = _mm_mul_pd(fscal,dy10);
588 tz = _mm_mul_pd(fscal,dz10);
590 /* Update vectorial force */
591 fix1 = _mm_add_pd(fix1,tx);
592 fiy1 = _mm_add_pd(fiy1,ty);
593 fiz1 = _mm_add_pd(fiz1,tz);
595 fjx0 = _mm_add_pd(fjx0,tx);
596 fjy0 = _mm_add_pd(fjy0,ty);
597 fjz0 = _mm_add_pd(fjz0,tz);
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
603 r20 = _mm_mul_pd(rsq20,rinv20);
605 /* Compute parameters for interactions between i and j atoms */
606 qq20 = _mm_mul_pd(iq2,jq0);
608 /* EWALD ELECTROSTATICS */
610 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
611 ewrt = _mm_mul_pd(r20,ewtabscale);
612 ewitab = _mm_cvttpd_epi32(ewrt);
613 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
614 ewitab = _mm_slli_epi32(ewitab,2);
615 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
616 ewtabD = _mm_setzero_pd();
617 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
618 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
619 ewtabFn = _mm_setzero_pd();
620 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
621 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
622 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
623 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
624 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
626 /* Update potential sum for this i atom from the interaction with this j atom. */
627 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
628 velecsum = _mm_add_pd(velecsum,velec);
632 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
634 /* Calculate temporary vectorial force */
635 tx = _mm_mul_pd(fscal,dx20);
636 ty = _mm_mul_pd(fscal,dy20);
637 tz = _mm_mul_pd(fscal,dz20);
639 /* Update vectorial force */
640 fix2 = _mm_add_pd(fix2,tx);
641 fiy2 = _mm_add_pd(fiy2,ty);
642 fiz2 = _mm_add_pd(fiz2,tz);
644 fjx0 = _mm_add_pd(fjx0,tx);
645 fjy0 = _mm_add_pd(fjy0,ty);
646 fjz0 = _mm_add_pd(fjz0,tz);
648 /**************************
649 * CALCULATE INTERACTIONS *
650 **************************/
652 r30 = _mm_mul_pd(rsq30,rinv30);
654 /* Compute parameters for interactions between i and j atoms */
655 qq30 = _mm_mul_pd(iq3,jq0);
657 /* EWALD ELECTROSTATICS */
659 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
660 ewrt = _mm_mul_pd(r30,ewtabscale);
661 ewitab = _mm_cvttpd_epi32(ewrt);
662 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
663 ewitab = _mm_slli_epi32(ewitab,2);
664 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
665 ewtabD = _mm_setzero_pd();
666 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
667 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
668 ewtabFn = _mm_setzero_pd();
669 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
670 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
671 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
672 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
673 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
675 /* Update potential sum for this i atom from the interaction with this j atom. */
676 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
677 velecsum = _mm_add_pd(velecsum,velec);
681 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
683 /* Calculate temporary vectorial force */
684 tx = _mm_mul_pd(fscal,dx30);
685 ty = _mm_mul_pd(fscal,dy30);
686 tz = _mm_mul_pd(fscal,dz30);
688 /* Update vectorial force */
689 fix3 = _mm_add_pd(fix3,tx);
690 fiy3 = _mm_add_pd(fiy3,ty);
691 fiz3 = _mm_add_pd(fiz3,tz);
693 fjx0 = _mm_add_pd(fjx0,tx);
694 fjy0 = _mm_add_pd(fjy0,ty);
695 fjz0 = _mm_add_pd(fjz0,tz);
697 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
699 /* Inner loop uses 182 flops */
702 /* End of innermost loop */
704 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
705 f+i_coord_offset,fshift+i_shift_offset);
708 /* Update potential energies */
709 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
710 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
712 /* Increment number of inner iterations */
713 inneriter += j_index_end - j_index_start;
715 /* Outer loop uses 26 flops */
718 /* Increment number of outer iterations */
721 /* Update outer/inner flops */
723 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*182);
726 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sse2_double
727 * Electrostatics interaction: Ewald
728 * VdW interaction: CubicSplineTable
729 * Geometry: Water4-Particle
730 * Calculate force/pot: Force
733 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sse2_double
734 (t_nblist * gmx_restrict nlist,
735 rvec * gmx_restrict xx,
736 rvec * gmx_restrict ff,
737 t_forcerec * gmx_restrict fr,
738 t_mdatoms * gmx_restrict mdatoms,
739 nb_kernel_data_t * gmx_restrict kernel_data,
740 t_nrnb * gmx_restrict nrnb)
742 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
743 * just 0 for non-waters.
744 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
745 * jnr indices corresponding to data put in the four positions in the SIMD register.
747 int i_shift_offset,i_coord_offset,outeriter,inneriter;
748 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
750 int j_coord_offsetA,j_coord_offsetB;
751 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
753 real *shiftvec,*fshift,*x,*f;
754 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
756 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
758 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
760 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
762 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
763 int vdwjidx0A,vdwjidx0B;
764 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
765 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
766 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
767 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
768 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
769 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
772 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
775 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
776 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
778 __m128i ifour = _mm_set1_epi32(4);
779 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
782 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
784 __m128d dummy_mask,cutoff_mask;
785 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
786 __m128d one = _mm_set1_pd(1.0);
787 __m128d two = _mm_set1_pd(2.0);
793 jindex = nlist->jindex;
795 shiftidx = nlist->shift;
797 shiftvec = fr->shift_vec[0];
798 fshift = fr->fshift[0];
799 facel = _mm_set1_pd(fr->epsfac);
800 charge = mdatoms->chargeA;
801 nvdwtype = fr->ntype;
803 vdwtype = mdatoms->typeA;
805 vftab = kernel_data->table_vdw->data;
806 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
808 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
809 ewtab = fr->ic->tabq_coul_F;
810 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
811 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
813 /* Setup water-specific parameters */
814 inr = nlist->iinr[0];
815 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
816 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
817 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
818 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
820 /* Avoid stupid compiler warnings */
828 /* Start outer loop over neighborlists */
829 for(iidx=0; iidx<nri; iidx++)
831 /* Load shift vector for this list */
832 i_shift_offset = DIM*shiftidx[iidx];
834 /* Load limits for loop over neighbors */
835 j_index_start = jindex[iidx];
836 j_index_end = jindex[iidx+1];
838 /* Get outer coordinate index */
840 i_coord_offset = DIM*inr;
842 /* Load i particle coords and add shift vector */
843 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
844 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
846 fix0 = _mm_setzero_pd();
847 fiy0 = _mm_setzero_pd();
848 fiz0 = _mm_setzero_pd();
849 fix1 = _mm_setzero_pd();
850 fiy1 = _mm_setzero_pd();
851 fiz1 = _mm_setzero_pd();
852 fix2 = _mm_setzero_pd();
853 fiy2 = _mm_setzero_pd();
854 fiz2 = _mm_setzero_pd();
855 fix3 = _mm_setzero_pd();
856 fiy3 = _mm_setzero_pd();
857 fiz3 = _mm_setzero_pd();
859 /* Start inner kernel loop */
860 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
863 /* Get j neighbor index, and coordinate index */
866 j_coord_offsetA = DIM*jnrA;
867 j_coord_offsetB = DIM*jnrB;
869 /* load j atom coordinates */
870 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
873 /* Calculate displacement vector */
874 dx00 = _mm_sub_pd(ix0,jx0);
875 dy00 = _mm_sub_pd(iy0,jy0);
876 dz00 = _mm_sub_pd(iz0,jz0);
877 dx10 = _mm_sub_pd(ix1,jx0);
878 dy10 = _mm_sub_pd(iy1,jy0);
879 dz10 = _mm_sub_pd(iz1,jz0);
880 dx20 = _mm_sub_pd(ix2,jx0);
881 dy20 = _mm_sub_pd(iy2,jy0);
882 dz20 = _mm_sub_pd(iz2,jz0);
883 dx30 = _mm_sub_pd(ix3,jx0);
884 dy30 = _mm_sub_pd(iy3,jy0);
885 dz30 = _mm_sub_pd(iz3,jz0);
887 /* Calculate squared distance and things based on it */
888 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
889 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
890 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
891 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
893 rinv00 = gmx_mm_invsqrt_pd(rsq00);
894 rinv10 = gmx_mm_invsqrt_pd(rsq10);
895 rinv20 = gmx_mm_invsqrt_pd(rsq20);
896 rinv30 = gmx_mm_invsqrt_pd(rsq30);
898 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
899 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
900 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
902 /* Load parameters for j particles */
903 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
904 vdwjidx0A = 2*vdwtype[jnrA+0];
905 vdwjidx0B = 2*vdwtype[jnrB+0];
907 fjx0 = _mm_setzero_pd();
908 fjy0 = _mm_setzero_pd();
909 fjz0 = _mm_setzero_pd();
911 /**************************
912 * CALCULATE INTERACTIONS *
913 **************************/
915 r00 = _mm_mul_pd(rsq00,rinv00);
917 /* Compute parameters for interactions between i and j atoms */
918 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
919 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
921 /* Calculate table index by multiplying r with table scale and truncate to integer */
922 rt = _mm_mul_pd(r00,vftabscale);
923 vfitab = _mm_cvttpd_epi32(rt);
924 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
925 vfitab = _mm_slli_epi32(vfitab,3);
927 /* CUBIC SPLINE TABLE DISPERSION */
928 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
929 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
930 GMX_MM_TRANSPOSE2_PD(Y,F);
931 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
932 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
933 GMX_MM_TRANSPOSE2_PD(G,H);
934 Heps = _mm_mul_pd(vfeps,H);
935 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
936 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
937 fvdw6 = _mm_mul_pd(c6_00,FF);
939 /* CUBIC SPLINE TABLE REPULSION */
940 vfitab = _mm_add_epi32(vfitab,ifour);
941 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
942 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
943 GMX_MM_TRANSPOSE2_PD(Y,F);
944 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
945 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
946 GMX_MM_TRANSPOSE2_PD(G,H);
947 Heps = _mm_mul_pd(vfeps,H);
948 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
949 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
950 fvdw12 = _mm_mul_pd(c12_00,FF);
951 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
955 /* Calculate temporary vectorial force */
956 tx = _mm_mul_pd(fscal,dx00);
957 ty = _mm_mul_pd(fscal,dy00);
958 tz = _mm_mul_pd(fscal,dz00);
960 /* Update vectorial force */
961 fix0 = _mm_add_pd(fix0,tx);
962 fiy0 = _mm_add_pd(fiy0,ty);
963 fiz0 = _mm_add_pd(fiz0,tz);
965 fjx0 = _mm_add_pd(fjx0,tx);
966 fjy0 = _mm_add_pd(fjy0,ty);
967 fjz0 = _mm_add_pd(fjz0,tz);
969 /**************************
970 * CALCULATE INTERACTIONS *
971 **************************/
973 r10 = _mm_mul_pd(rsq10,rinv10);
975 /* Compute parameters for interactions between i and j atoms */
976 qq10 = _mm_mul_pd(iq1,jq0);
978 /* EWALD ELECTROSTATICS */
980 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
981 ewrt = _mm_mul_pd(r10,ewtabscale);
982 ewitab = _mm_cvttpd_epi32(ewrt);
983 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
984 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
986 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
987 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
991 /* Calculate temporary vectorial force */
992 tx = _mm_mul_pd(fscal,dx10);
993 ty = _mm_mul_pd(fscal,dy10);
994 tz = _mm_mul_pd(fscal,dz10);
996 /* Update vectorial force */
997 fix1 = _mm_add_pd(fix1,tx);
998 fiy1 = _mm_add_pd(fiy1,ty);
999 fiz1 = _mm_add_pd(fiz1,tz);
1001 fjx0 = _mm_add_pd(fjx0,tx);
1002 fjy0 = _mm_add_pd(fjy0,ty);
1003 fjz0 = _mm_add_pd(fjz0,tz);
1005 /**************************
1006 * CALCULATE INTERACTIONS *
1007 **************************/
1009 r20 = _mm_mul_pd(rsq20,rinv20);
1011 /* Compute parameters for interactions between i and j atoms */
1012 qq20 = _mm_mul_pd(iq2,jq0);
1014 /* EWALD ELECTROSTATICS */
1016 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1017 ewrt = _mm_mul_pd(r20,ewtabscale);
1018 ewitab = _mm_cvttpd_epi32(ewrt);
1019 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1020 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1022 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1023 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1027 /* Calculate temporary vectorial force */
1028 tx = _mm_mul_pd(fscal,dx20);
1029 ty = _mm_mul_pd(fscal,dy20);
1030 tz = _mm_mul_pd(fscal,dz20);
1032 /* Update vectorial force */
1033 fix2 = _mm_add_pd(fix2,tx);
1034 fiy2 = _mm_add_pd(fiy2,ty);
1035 fiz2 = _mm_add_pd(fiz2,tz);
1037 fjx0 = _mm_add_pd(fjx0,tx);
1038 fjy0 = _mm_add_pd(fjy0,ty);
1039 fjz0 = _mm_add_pd(fjz0,tz);
1041 /**************************
1042 * CALCULATE INTERACTIONS *
1043 **************************/
1045 r30 = _mm_mul_pd(rsq30,rinv30);
1047 /* Compute parameters for interactions between i and j atoms */
1048 qq30 = _mm_mul_pd(iq3,jq0);
1050 /* EWALD ELECTROSTATICS */
1052 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1053 ewrt = _mm_mul_pd(r30,ewtabscale);
1054 ewitab = _mm_cvttpd_epi32(ewrt);
1055 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1056 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1058 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1059 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1063 /* Calculate temporary vectorial force */
1064 tx = _mm_mul_pd(fscal,dx30);
1065 ty = _mm_mul_pd(fscal,dy30);
1066 tz = _mm_mul_pd(fscal,dz30);
1068 /* Update vectorial force */
1069 fix3 = _mm_add_pd(fix3,tx);
1070 fiy3 = _mm_add_pd(fiy3,ty);
1071 fiz3 = _mm_add_pd(fiz3,tz);
1073 fjx0 = _mm_add_pd(fjx0,tx);
1074 fjy0 = _mm_add_pd(fjy0,ty);
1075 fjz0 = _mm_add_pd(fjz0,tz);
1077 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1079 /* Inner loop uses 159 flops */
1082 if(jidx<j_index_end)
1086 j_coord_offsetA = DIM*jnrA;
1088 /* load j atom coordinates */
1089 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1092 /* Calculate displacement vector */
1093 dx00 = _mm_sub_pd(ix0,jx0);
1094 dy00 = _mm_sub_pd(iy0,jy0);
1095 dz00 = _mm_sub_pd(iz0,jz0);
1096 dx10 = _mm_sub_pd(ix1,jx0);
1097 dy10 = _mm_sub_pd(iy1,jy0);
1098 dz10 = _mm_sub_pd(iz1,jz0);
1099 dx20 = _mm_sub_pd(ix2,jx0);
1100 dy20 = _mm_sub_pd(iy2,jy0);
1101 dz20 = _mm_sub_pd(iz2,jz0);
1102 dx30 = _mm_sub_pd(ix3,jx0);
1103 dy30 = _mm_sub_pd(iy3,jy0);
1104 dz30 = _mm_sub_pd(iz3,jz0);
1106 /* Calculate squared distance and things based on it */
1107 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1108 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1109 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1110 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1112 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1113 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1114 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1115 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1117 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1118 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1119 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1121 /* Load parameters for j particles */
1122 jq0 = _mm_load_sd(charge+jnrA+0);
1123 vdwjidx0A = 2*vdwtype[jnrA+0];
1125 fjx0 = _mm_setzero_pd();
1126 fjy0 = _mm_setzero_pd();
1127 fjz0 = _mm_setzero_pd();
1129 /**************************
1130 * CALCULATE INTERACTIONS *
1131 **************************/
1133 r00 = _mm_mul_pd(rsq00,rinv00);
1135 /* Compute parameters for interactions between i and j atoms */
1136 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1138 /* Calculate table index by multiplying r with table scale and truncate to integer */
1139 rt = _mm_mul_pd(r00,vftabscale);
1140 vfitab = _mm_cvttpd_epi32(rt);
1141 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1142 vfitab = _mm_slli_epi32(vfitab,3);
1144 /* CUBIC SPLINE TABLE DISPERSION */
1145 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1146 F = _mm_setzero_pd();
1147 GMX_MM_TRANSPOSE2_PD(Y,F);
1148 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1149 H = _mm_setzero_pd();
1150 GMX_MM_TRANSPOSE2_PD(G,H);
1151 Heps = _mm_mul_pd(vfeps,H);
1152 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1153 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1154 fvdw6 = _mm_mul_pd(c6_00,FF);
1156 /* CUBIC SPLINE TABLE REPULSION */
1157 vfitab = _mm_add_epi32(vfitab,ifour);
1158 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1159 F = _mm_setzero_pd();
1160 GMX_MM_TRANSPOSE2_PD(Y,F);
1161 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1162 H = _mm_setzero_pd();
1163 GMX_MM_TRANSPOSE2_PD(G,H);
1164 Heps = _mm_mul_pd(vfeps,H);
1165 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1166 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1167 fvdw12 = _mm_mul_pd(c12_00,FF);
1168 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1172 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1174 /* Calculate temporary vectorial force */
1175 tx = _mm_mul_pd(fscal,dx00);
1176 ty = _mm_mul_pd(fscal,dy00);
1177 tz = _mm_mul_pd(fscal,dz00);
1179 /* Update vectorial force */
1180 fix0 = _mm_add_pd(fix0,tx);
1181 fiy0 = _mm_add_pd(fiy0,ty);
1182 fiz0 = _mm_add_pd(fiz0,tz);
1184 fjx0 = _mm_add_pd(fjx0,tx);
1185 fjy0 = _mm_add_pd(fjy0,ty);
1186 fjz0 = _mm_add_pd(fjz0,tz);
1188 /**************************
1189 * CALCULATE INTERACTIONS *
1190 **************************/
1192 r10 = _mm_mul_pd(rsq10,rinv10);
1194 /* Compute parameters for interactions between i and j atoms */
1195 qq10 = _mm_mul_pd(iq1,jq0);
1197 /* EWALD ELECTROSTATICS */
1199 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1200 ewrt = _mm_mul_pd(r10,ewtabscale);
1201 ewitab = _mm_cvttpd_epi32(ewrt);
1202 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1203 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1204 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1205 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1209 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1211 /* Calculate temporary vectorial force */
1212 tx = _mm_mul_pd(fscal,dx10);
1213 ty = _mm_mul_pd(fscal,dy10);
1214 tz = _mm_mul_pd(fscal,dz10);
1216 /* Update vectorial force */
1217 fix1 = _mm_add_pd(fix1,tx);
1218 fiy1 = _mm_add_pd(fiy1,ty);
1219 fiz1 = _mm_add_pd(fiz1,tz);
1221 fjx0 = _mm_add_pd(fjx0,tx);
1222 fjy0 = _mm_add_pd(fjy0,ty);
1223 fjz0 = _mm_add_pd(fjz0,tz);
1225 /**************************
1226 * CALCULATE INTERACTIONS *
1227 **************************/
1229 r20 = _mm_mul_pd(rsq20,rinv20);
1231 /* Compute parameters for interactions between i and j atoms */
1232 qq20 = _mm_mul_pd(iq2,jq0);
1234 /* EWALD ELECTROSTATICS */
1236 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1237 ewrt = _mm_mul_pd(r20,ewtabscale);
1238 ewitab = _mm_cvttpd_epi32(ewrt);
1239 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1240 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1241 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1242 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1246 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1248 /* Calculate temporary vectorial force */
1249 tx = _mm_mul_pd(fscal,dx20);
1250 ty = _mm_mul_pd(fscal,dy20);
1251 tz = _mm_mul_pd(fscal,dz20);
1253 /* Update vectorial force */
1254 fix2 = _mm_add_pd(fix2,tx);
1255 fiy2 = _mm_add_pd(fiy2,ty);
1256 fiz2 = _mm_add_pd(fiz2,tz);
1258 fjx0 = _mm_add_pd(fjx0,tx);
1259 fjy0 = _mm_add_pd(fjy0,ty);
1260 fjz0 = _mm_add_pd(fjz0,tz);
1262 /**************************
1263 * CALCULATE INTERACTIONS *
1264 **************************/
1266 r30 = _mm_mul_pd(rsq30,rinv30);
1268 /* Compute parameters for interactions between i and j atoms */
1269 qq30 = _mm_mul_pd(iq3,jq0);
1271 /* EWALD ELECTROSTATICS */
1273 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1274 ewrt = _mm_mul_pd(r30,ewtabscale);
1275 ewitab = _mm_cvttpd_epi32(ewrt);
1276 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1277 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1278 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1279 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1283 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1285 /* Calculate temporary vectorial force */
1286 tx = _mm_mul_pd(fscal,dx30);
1287 ty = _mm_mul_pd(fscal,dy30);
1288 tz = _mm_mul_pd(fscal,dz30);
1290 /* Update vectorial force */
1291 fix3 = _mm_add_pd(fix3,tx);
1292 fiy3 = _mm_add_pd(fiy3,ty);
1293 fiz3 = _mm_add_pd(fiz3,tz);
1295 fjx0 = _mm_add_pd(fjx0,tx);
1296 fjy0 = _mm_add_pd(fjy0,ty);
1297 fjz0 = _mm_add_pd(fjz0,tz);
1299 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1301 /* Inner loop uses 159 flops */
1304 /* End of innermost loop */
1306 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1307 f+i_coord_offset,fshift+i_shift_offset);
1309 /* Increment number of inner iterations */
1310 inneriter += j_index_end - j_index_start;
1312 /* Outer loop uses 24 flops */
1315 /* Increment number of outer iterations */
1318 /* Update outer/inner flops */
1320 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*159);