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_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_double
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_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;
72 int vdwjidx0A,vdwjidx0B;
73 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
75 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
76 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
77 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
80 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
83 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
84 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
86 __m128i ifour = _mm_set1_epi32(4);
87 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
89 __m128d dummy_mask,cutoff_mask;
90 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
91 __m128d one = _mm_set1_pd(1.0);
92 __m128d two = _mm_set1_pd(2.0);
98 jindex = nlist->jindex;
100 shiftidx = nlist->shift;
102 shiftvec = fr->shift_vec[0];
103 fshift = fr->fshift[0];
104 facel = _mm_set1_pd(fr->epsfac);
105 charge = mdatoms->chargeA;
106 nvdwtype = fr->ntype;
108 vdwtype = mdatoms->typeA;
110 vftab = kernel_data->table_elec_vdw->data;
111 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
113 /* Setup water-specific parameters */
114 inr = nlist->iinr[0];
115 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
116 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
117 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
118 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
120 /* Avoid stupid compiler warnings */
128 /* Start outer loop over neighborlists */
129 for(iidx=0; iidx<nri; iidx++)
131 /* Load shift vector for this list */
132 i_shift_offset = DIM*shiftidx[iidx];
134 /* Load limits for loop over neighbors */
135 j_index_start = jindex[iidx];
136 j_index_end = jindex[iidx+1];
138 /* Get outer coordinate index */
140 i_coord_offset = DIM*inr;
142 /* Load i particle coords and add shift vector */
143 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
144 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
146 fix0 = _mm_setzero_pd();
147 fiy0 = _mm_setzero_pd();
148 fiz0 = _mm_setzero_pd();
149 fix1 = _mm_setzero_pd();
150 fiy1 = _mm_setzero_pd();
151 fiz1 = _mm_setzero_pd();
152 fix2 = _mm_setzero_pd();
153 fiy2 = _mm_setzero_pd();
154 fiz2 = _mm_setzero_pd();
156 /* Reset potential sums */
157 velecsum = _mm_setzero_pd();
158 vvdwsum = _mm_setzero_pd();
160 /* Start inner kernel loop */
161 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
164 /* Get j neighbor index, and coordinate index */
167 j_coord_offsetA = DIM*jnrA;
168 j_coord_offsetB = DIM*jnrB;
170 /* load j atom coordinates */
171 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
174 /* Calculate displacement vector */
175 dx00 = _mm_sub_pd(ix0,jx0);
176 dy00 = _mm_sub_pd(iy0,jy0);
177 dz00 = _mm_sub_pd(iz0,jz0);
178 dx10 = _mm_sub_pd(ix1,jx0);
179 dy10 = _mm_sub_pd(iy1,jy0);
180 dz10 = _mm_sub_pd(iz1,jz0);
181 dx20 = _mm_sub_pd(ix2,jx0);
182 dy20 = _mm_sub_pd(iy2,jy0);
183 dz20 = _mm_sub_pd(iz2,jz0);
185 /* Calculate squared distance and things based on it */
186 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
187 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
188 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
190 rinv00 = gmx_mm_invsqrt_pd(rsq00);
191 rinv10 = gmx_mm_invsqrt_pd(rsq10);
192 rinv20 = gmx_mm_invsqrt_pd(rsq20);
194 /* Load parameters for j particles */
195 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
196 vdwjidx0A = 2*vdwtype[jnrA+0];
197 vdwjidx0B = 2*vdwtype[jnrB+0];
199 fjx0 = _mm_setzero_pd();
200 fjy0 = _mm_setzero_pd();
201 fjz0 = _mm_setzero_pd();
203 /**************************
204 * CALCULATE INTERACTIONS *
205 **************************/
207 r00 = _mm_mul_pd(rsq00,rinv00);
209 /* Compute parameters for interactions between i and j atoms */
210 qq00 = _mm_mul_pd(iq0,jq0);
211 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
212 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
214 /* Calculate table index by multiplying r with table scale and truncate to integer */
215 rt = _mm_mul_pd(r00,vftabscale);
216 vfitab = _mm_cvttpd_epi32(rt);
217 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
218 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
220 /* CUBIC SPLINE TABLE ELECTROSTATICS */
221 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
222 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
223 GMX_MM_TRANSPOSE2_PD(Y,F);
224 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
225 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
226 GMX_MM_TRANSPOSE2_PD(G,H);
227 Heps = _mm_mul_pd(vfeps,H);
228 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
229 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
230 velec = _mm_mul_pd(qq00,VV);
231 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
232 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
234 /* CUBIC SPLINE TABLE DISPERSION */
235 vfitab = _mm_add_epi32(vfitab,ifour);
236 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
237 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
238 GMX_MM_TRANSPOSE2_PD(Y,F);
239 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
240 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
241 GMX_MM_TRANSPOSE2_PD(G,H);
242 Heps = _mm_mul_pd(vfeps,H);
243 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
244 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
245 vvdw6 = _mm_mul_pd(c6_00,VV);
246 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
247 fvdw6 = _mm_mul_pd(c6_00,FF);
249 /* CUBIC SPLINE TABLE REPULSION */
250 vfitab = _mm_add_epi32(vfitab,ifour);
251 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
252 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
253 GMX_MM_TRANSPOSE2_PD(Y,F);
254 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
255 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
256 GMX_MM_TRANSPOSE2_PD(G,H);
257 Heps = _mm_mul_pd(vfeps,H);
258 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
259 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
260 vvdw12 = _mm_mul_pd(c12_00,VV);
261 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
262 fvdw12 = _mm_mul_pd(c12_00,FF);
263 vvdw = _mm_add_pd(vvdw12,vvdw6);
264 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
266 /* Update potential sum for this i atom from the interaction with this j atom. */
267 velecsum = _mm_add_pd(velecsum,velec);
268 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
270 fscal = _mm_add_pd(felec,fvdw);
272 /* Calculate temporary vectorial force */
273 tx = _mm_mul_pd(fscal,dx00);
274 ty = _mm_mul_pd(fscal,dy00);
275 tz = _mm_mul_pd(fscal,dz00);
277 /* Update vectorial force */
278 fix0 = _mm_add_pd(fix0,tx);
279 fiy0 = _mm_add_pd(fiy0,ty);
280 fiz0 = _mm_add_pd(fiz0,tz);
282 fjx0 = _mm_add_pd(fjx0,tx);
283 fjy0 = _mm_add_pd(fjy0,ty);
284 fjz0 = _mm_add_pd(fjz0,tz);
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 r10 = _mm_mul_pd(rsq10,rinv10);
292 /* Compute parameters for interactions between i and j atoms */
293 qq10 = _mm_mul_pd(iq1,jq0);
295 /* Calculate table index by multiplying r with table scale and truncate to integer */
296 rt = _mm_mul_pd(r10,vftabscale);
297 vfitab = _mm_cvttpd_epi32(rt);
298 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
299 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
301 /* CUBIC SPLINE TABLE ELECTROSTATICS */
302 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
303 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
304 GMX_MM_TRANSPOSE2_PD(Y,F);
305 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
306 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
307 GMX_MM_TRANSPOSE2_PD(G,H);
308 Heps = _mm_mul_pd(vfeps,H);
309 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
310 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
311 velec = _mm_mul_pd(qq10,VV);
312 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
313 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velecsum = _mm_add_pd(velecsum,velec);
320 /* Calculate temporary vectorial force */
321 tx = _mm_mul_pd(fscal,dx10);
322 ty = _mm_mul_pd(fscal,dy10);
323 tz = _mm_mul_pd(fscal,dz10);
325 /* Update vectorial force */
326 fix1 = _mm_add_pd(fix1,tx);
327 fiy1 = _mm_add_pd(fiy1,ty);
328 fiz1 = _mm_add_pd(fiz1,tz);
330 fjx0 = _mm_add_pd(fjx0,tx);
331 fjy0 = _mm_add_pd(fjy0,ty);
332 fjz0 = _mm_add_pd(fjz0,tz);
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
338 r20 = _mm_mul_pd(rsq20,rinv20);
340 /* Compute parameters for interactions between i and j atoms */
341 qq20 = _mm_mul_pd(iq2,jq0);
343 /* Calculate table index by multiplying r with table scale and truncate to integer */
344 rt = _mm_mul_pd(r20,vftabscale);
345 vfitab = _mm_cvttpd_epi32(rt);
346 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
347 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
349 /* CUBIC SPLINE TABLE ELECTROSTATICS */
350 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
351 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
352 GMX_MM_TRANSPOSE2_PD(Y,F);
353 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
354 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
355 GMX_MM_TRANSPOSE2_PD(G,H);
356 Heps = _mm_mul_pd(vfeps,H);
357 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
358 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
359 velec = _mm_mul_pd(qq20,VV);
360 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
361 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velecsum = _mm_add_pd(velecsum,velec);
368 /* Calculate temporary vectorial force */
369 tx = _mm_mul_pd(fscal,dx20);
370 ty = _mm_mul_pd(fscal,dy20);
371 tz = _mm_mul_pd(fscal,dz20);
373 /* Update vectorial force */
374 fix2 = _mm_add_pd(fix2,tx);
375 fiy2 = _mm_add_pd(fiy2,ty);
376 fiz2 = _mm_add_pd(fiz2,tz);
378 fjx0 = _mm_add_pd(fjx0,tx);
379 fjy0 = _mm_add_pd(fjy0,ty);
380 fjz0 = _mm_add_pd(fjz0,tz);
382 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
384 /* Inner loop uses 162 flops */
391 j_coord_offsetA = DIM*jnrA;
393 /* load j atom coordinates */
394 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
397 /* Calculate displacement vector */
398 dx00 = _mm_sub_pd(ix0,jx0);
399 dy00 = _mm_sub_pd(iy0,jy0);
400 dz00 = _mm_sub_pd(iz0,jz0);
401 dx10 = _mm_sub_pd(ix1,jx0);
402 dy10 = _mm_sub_pd(iy1,jy0);
403 dz10 = _mm_sub_pd(iz1,jz0);
404 dx20 = _mm_sub_pd(ix2,jx0);
405 dy20 = _mm_sub_pd(iy2,jy0);
406 dz20 = _mm_sub_pd(iz2,jz0);
408 /* Calculate squared distance and things based on it */
409 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
410 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
411 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
413 rinv00 = gmx_mm_invsqrt_pd(rsq00);
414 rinv10 = gmx_mm_invsqrt_pd(rsq10);
415 rinv20 = gmx_mm_invsqrt_pd(rsq20);
417 /* Load parameters for j particles */
418 jq0 = _mm_load_sd(charge+jnrA+0);
419 vdwjidx0A = 2*vdwtype[jnrA+0];
421 fjx0 = _mm_setzero_pd();
422 fjy0 = _mm_setzero_pd();
423 fjz0 = _mm_setzero_pd();
425 /**************************
426 * CALCULATE INTERACTIONS *
427 **************************/
429 r00 = _mm_mul_pd(rsq00,rinv00);
431 /* Compute parameters for interactions between i and j atoms */
432 qq00 = _mm_mul_pd(iq0,jq0);
433 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
435 /* Calculate table index by multiplying r with table scale and truncate to integer */
436 rt = _mm_mul_pd(r00,vftabscale);
437 vfitab = _mm_cvttpd_epi32(rt);
438 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
439 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
441 /* CUBIC SPLINE TABLE ELECTROSTATICS */
442 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
443 F = _mm_setzero_pd();
444 GMX_MM_TRANSPOSE2_PD(Y,F);
445 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
446 H = _mm_setzero_pd();
447 GMX_MM_TRANSPOSE2_PD(G,H);
448 Heps = _mm_mul_pd(vfeps,H);
449 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
450 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
451 velec = _mm_mul_pd(qq00,VV);
452 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
453 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
455 /* CUBIC SPLINE TABLE DISPERSION */
456 vfitab = _mm_add_epi32(vfitab,ifour);
457 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
458 F = _mm_setzero_pd();
459 GMX_MM_TRANSPOSE2_PD(Y,F);
460 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
461 H = _mm_setzero_pd();
462 GMX_MM_TRANSPOSE2_PD(G,H);
463 Heps = _mm_mul_pd(vfeps,H);
464 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
465 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
466 vvdw6 = _mm_mul_pd(c6_00,VV);
467 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
468 fvdw6 = _mm_mul_pd(c6_00,FF);
470 /* CUBIC SPLINE TABLE REPULSION */
471 vfitab = _mm_add_epi32(vfitab,ifour);
472 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
473 F = _mm_setzero_pd();
474 GMX_MM_TRANSPOSE2_PD(Y,F);
475 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
476 H = _mm_setzero_pd();
477 GMX_MM_TRANSPOSE2_PD(G,H);
478 Heps = _mm_mul_pd(vfeps,H);
479 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
480 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
481 vvdw12 = _mm_mul_pd(c12_00,VV);
482 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
483 fvdw12 = _mm_mul_pd(c12_00,FF);
484 vvdw = _mm_add_pd(vvdw12,vvdw6);
485 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
487 /* Update potential sum for this i atom from the interaction with this j atom. */
488 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
489 velecsum = _mm_add_pd(velecsum,velec);
490 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
491 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
493 fscal = _mm_add_pd(felec,fvdw);
495 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
497 /* Calculate temporary vectorial force */
498 tx = _mm_mul_pd(fscal,dx00);
499 ty = _mm_mul_pd(fscal,dy00);
500 tz = _mm_mul_pd(fscal,dz00);
502 /* Update vectorial force */
503 fix0 = _mm_add_pd(fix0,tx);
504 fiy0 = _mm_add_pd(fiy0,ty);
505 fiz0 = _mm_add_pd(fiz0,tz);
507 fjx0 = _mm_add_pd(fjx0,tx);
508 fjy0 = _mm_add_pd(fjy0,ty);
509 fjz0 = _mm_add_pd(fjz0,tz);
511 /**************************
512 * CALCULATE INTERACTIONS *
513 **************************/
515 r10 = _mm_mul_pd(rsq10,rinv10);
517 /* Compute parameters for interactions between i and j atoms */
518 qq10 = _mm_mul_pd(iq1,jq0);
520 /* Calculate table index by multiplying r with table scale and truncate to integer */
521 rt = _mm_mul_pd(r10,vftabscale);
522 vfitab = _mm_cvttpd_epi32(rt);
523 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
524 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
526 /* CUBIC SPLINE TABLE ELECTROSTATICS */
527 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
528 F = _mm_setzero_pd();
529 GMX_MM_TRANSPOSE2_PD(Y,F);
530 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
531 H = _mm_setzero_pd();
532 GMX_MM_TRANSPOSE2_PD(G,H);
533 Heps = _mm_mul_pd(vfeps,H);
534 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
535 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
536 velec = _mm_mul_pd(qq10,VV);
537 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
538 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
540 /* Update potential sum for this i atom from the interaction with this j atom. */
541 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
542 velecsum = _mm_add_pd(velecsum,velec);
546 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
548 /* Calculate temporary vectorial force */
549 tx = _mm_mul_pd(fscal,dx10);
550 ty = _mm_mul_pd(fscal,dy10);
551 tz = _mm_mul_pd(fscal,dz10);
553 /* Update vectorial force */
554 fix1 = _mm_add_pd(fix1,tx);
555 fiy1 = _mm_add_pd(fiy1,ty);
556 fiz1 = _mm_add_pd(fiz1,tz);
558 fjx0 = _mm_add_pd(fjx0,tx);
559 fjy0 = _mm_add_pd(fjy0,ty);
560 fjz0 = _mm_add_pd(fjz0,tz);
562 /**************************
563 * CALCULATE INTERACTIONS *
564 **************************/
566 r20 = _mm_mul_pd(rsq20,rinv20);
568 /* Compute parameters for interactions between i and j atoms */
569 qq20 = _mm_mul_pd(iq2,jq0);
571 /* Calculate table index by multiplying r with table scale and truncate to integer */
572 rt = _mm_mul_pd(r20,vftabscale);
573 vfitab = _mm_cvttpd_epi32(rt);
574 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
575 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
577 /* CUBIC SPLINE TABLE ELECTROSTATICS */
578 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
579 F = _mm_setzero_pd();
580 GMX_MM_TRANSPOSE2_PD(Y,F);
581 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
582 H = _mm_setzero_pd();
583 GMX_MM_TRANSPOSE2_PD(G,H);
584 Heps = _mm_mul_pd(vfeps,H);
585 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
586 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
587 velec = _mm_mul_pd(qq20,VV);
588 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
589 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
591 /* Update potential sum for this i atom from the interaction with this j atom. */
592 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
593 velecsum = _mm_add_pd(velecsum,velec);
597 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
599 /* Calculate temporary vectorial force */
600 tx = _mm_mul_pd(fscal,dx20);
601 ty = _mm_mul_pd(fscal,dy20);
602 tz = _mm_mul_pd(fscal,dz20);
604 /* Update vectorial force */
605 fix2 = _mm_add_pd(fix2,tx);
606 fiy2 = _mm_add_pd(fiy2,ty);
607 fiz2 = _mm_add_pd(fiz2,tz);
609 fjx0 = _mm_add_pd(fjx0,tx);
610 fjy0 = _mm_add_pd(fjy0,ty);
611 fjz0 = _mm_add_pd(fjz0,tz);
613 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
615 /* Inner loop uses 162 flops */
618 /* End of innermost loop */
620 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
621 f+i_coord_offset,fshift+i_shift_offset);
624 /* Update potential energies */
625 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
626 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
628 /* Increment number of inner iterations */
629 inneriter += j_index_end - j_index_start;
631 /* Outer loop uses 20 flops */
634 /* Increment number of outer iterations */
637 /* Update outer/inner flops */
639 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*162);
642 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_double
643 * Electrostatics interaction: CubicSplineTable
644 * VdW interaction: CubicSplineTable
645 * Geometry: Water3-Particle
646 * Calculate force/pot: Force
649 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_double
650 (t_nblist * gmx_restrict nlist,
651 rvec * gmx_restrict xx,
652 rvec * gmx_restrict ff,
653 t_forcerec * gmx_restrict fr,
654 t_mdatoms * gmx_restrict mdatoms,
655 nb_kernel_data_t * gmx_restrict kernel_data,
656 t_nrnb * gmx_restrict nrnb)
658 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
659 * just 0 for non-waters.
660 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
661 * jnr indices corresponding to data put in the four positions in the SIMD register.
663 int i_shift_offset,i_coord_offset,outeriter,inneriter;
664 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
666 int j_coord_offsetA,j_coord_offsetB;
667 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
669 real *shiftvec,*fshift,*x,*f;
670 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
672 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
674 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
676 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
677 int vdwjidx0A,vdwjidx0B;
678 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
679 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
680 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
681 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
682 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
685 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
688 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
689 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
691 __m128i ifour = _mm_set1_epi32(4);
692 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
694 __m128d dummy_mask,cutoff_mask;
695 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
696 __m128d one = _mm_set1_pd(1.0);
697 __m128d two = _mm_set1_pd(2.0);
703 jindex = nlist->jindex;
705 shiftidx = nlist->shift;
707 shiftvec = fr->shift_vec[0];
708 fshift = fr->fshift[0];
709 facel = _mm_set1_pd(fr->epsfac);
710 charge = mdatoms->chargeA;
711 nvdwtype = fr->ntype;
713 vdwtype = mdatoms->typeA;
715 vftab = kernel_data->table_elec_vdw->data;
716 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
718 /* Setup water-specific parameters */
719 inr = nlist->iinr[0];
720 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
721 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
722 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
723 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
725 /* Avoid stupid compiler warnings */
733 /* Start outer loop over neighborlists */
734 for(iidx=0; iidx<nri; iidx++)
736 /* Load shift vector for this list */
737 i_shift_offset = DIM*shiftidx[iidx];
739 /* Load limits for loop over neighbors */
740 j_index_start = jindex[iidx];
741 j_index_end = jindex[iidx+1];
743 /* Get outer coordinate index */
745 i_coord_offset = DIM*inr;
747 /* Load i particle coords and add shift vector */
748 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
749 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
751 fix0 = _mm_setzero_pd();
752 fiy0 = _mm_setzero_pd();
753 fiz0 = _mm_setzero_pd();
754 fix1 = _mm_setzero_pd();
755 fiy1 = _mm_setzero_pd();
756 fiz1 = _mm_setzero_pd();
757 fix2 = _mm_setzero_pd();
758 fiy2 = _mm_setzero_pd();
759 fiz2 = _mm_setzero_pd();
761 /* Start inner kernel loop */
762 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
765 /* Get j neighbor index, and coordinate index */
768 j_coord_offsetA = DIM*jnrA;
769 j_coord_offsetB = DIM*jnrB;
771 /* load j atom coordinates */
772 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
775 /* Calculate displacement vector */
776 dx00 = _mm_sub_pd(ix0,jx0);
777 dy00 = _mm_sub_pd(iy0,jy0);
778 dz00 = _mm_sub_pd(iz0,jz0);
779 dx10 = _mm_sub_pd(ix1,jx0);
780 dy10 = _mm_sub_pd(iy1,jy0);
781 dz10 = _mm_sub_pd(iz1,jz0);
782 dx20 = _mm_sub_pd(ix2,jx0);
783 dy20 = _mm_sub_pd(iy2,jy0);
784 dz20 = _mm_sub_pd(iz2,jz0);
786 /* Calculate squared distance and things based on it */
787 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
788 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
789 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
791 rinv00 = gmx_mm_invsqrt_pd(rsq00);
792 rinv10 = gmx_mm_invsqrt_pd(rsq10);
793 rinv20 = gmx_mm_invsqrt_pd(rsq20);
795 /* Load parameters for j particles */
796 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
797 vdwjidx0A = 2*vdwtype[jnrA+0];
798 vdwjidx0B = 2*vdwtype[jnrB+0];
800 fjx0 = _mm_setzero_pd();
801 fjy0 = _mm_setzero_pd();
802 fjz0 = _mm_setzero_pd();
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 r00 = _mm_mul_pd(rsq00,rinv00);
810 /* Compute parameters for interactions between i and j atoms */
811 qq00 = _mm_mul_pd(iq0,jq0);
812 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
813 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
815 /* Calculate table index by multiplying r with table scale and truncate to integer */
816 rt = _mm_mul_pd(r00,vftabscale);
817 vfitab = _mm_cvttpd_epi32(rt);
818 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
819 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
821 /* CUBIC SPLINE TABLE ELECTROSTATICS */
822 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
823 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
824 GMX_MM_TRANSPOSE2_PD(Y,F);
825 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
826 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
827 GMX_MM_TRANSPOSE2_PD(G,H);
828 Heps = _mm_mul_pd(vfeps,H);
829 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
830 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
831 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
833 /* CUBIC SPLINE TABLE DISPERSION */
834 vfitab = _mm_add_epi32(vfitab,ifour);
835 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
836 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
837 GMX_MM_TRANSPOSE2_PD(Y,F);
838 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
839 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
840 GMX_MM_TRANSPOSE2_PD(G,H);
841 Heps = _mm_mul_pd(vfeps,H);
842 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
843 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
844 fvdw6 = _mm_mul_pd(c6_00,FF);
846 /* CUBIC SPLINE TABLE REPULSION */
847 vfitab = _mm_add_epi32(vfitab,ifour);
848 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
849 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
850 GMX_MM_TRANSPOSE2_PD(Y,F);
851 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
852 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
853 GMX_MM_TRANSPOSE2_PD(G,H);
854 Heps = _mm_mul_pd(vfeps,H);
855 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
856 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
857 fvdw12 = _mm_mul_pd(c12_00,FF);
858 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
860 fscal = _mm_add_pd(felec,fvdw);
862 /* Calculate temporary vectorial force */
863 tx = _mm_mul_pd(fscal,dx00);
864 ty = _mm_mul_pd(fscal,dy00);
865 tz = _mm_mul_pd(fscal,dz00);
867 /* Update vectorial force */
868 fix0 = _mm_add_pd(fix0,tx);
869 fiy0 = _mm_add_pd(fiy0,ty);
870 fiz0 = _mm_add_pd(fiz0,tz);
872 fjx0 = _mm_add_pd(fjx0,tx);
873 fjy0 = _mm_add_pd(fjy0,ty);
874 fjz0 = _mm_add_pd(fjz0,tz);
876 /**************************
877 * CALCULATE INTERACTIONS *
878 **************************/
880 r10 = _mm_mul_pd(rsq10,rinv10);
882 /* Compute parameters for interactions between i and j atoms */
883 qq10 = _mm_mul_pd(iq1,jq0);
885 /* Calculate table index by multiplying r with table scale and truncate to integer */
886 rt = _mm_mul_pd(r10,vftabscale);
887 vfitab = _mm_cvttpd_epi32(rt);
888 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
889 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
891 /* CUBIC SPLINE TABLE ELECTROSTATICS */
892 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
893 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
894 GMX_MM_TRANSPOSE2_PD(Y,F);
895 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
896 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
897 GMX_MM_TRANSPOSE2_PD(G,H);
898 Heps = _mm_mul_pd(vfeps,H);
899 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
900 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
901 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
905 /* Calculate temporary vectorial force */
906 tx = _mm_mul_pd(fscal,dx10);
907 ty = _mm_mul_pd(fscal,dy10);
908 tz = _mm_mul_pd(fscal,dz10);
910 /* Update vectorial force */
911 fix1 = _mm_add_pd(fix1,tx);
912 fiy1 = _mm_add_pd(fiy1,ty);
913 fiz1 = _mm_add_pd(fiz1,tz);
915 fjx0 = _mm_add_pd(fjx0,tx);
916 fjy0 = _mm_add_pd(fjy0,ty);
917 fjz0 = _mm_add_pd(fjz0,tz);
919 /**************************
920 * CALCULATE INTERACTIONS *
921 **************************/
923 r20 = _mm_mul_pd(rsq20,rinv20);
925 /* Compute parameters for interactions between i and j atoms */
926 qq20 = _mm_mul_pd(iq2,jq0);
928 /* Calculate table index by multiplying r with table scale and truncate to integer */
929 rt = _mm_mul_pd(r20,vftabscale);
930 vfitab = _mm_cvttpd_epi32(rt);
931 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
932 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
934 /* CUBIC SPLINE TABLE ELECTROSTATICS */
935 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
936 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
937 GMX_MM_TRANSPOSE2_PD(Y,F);
938 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
939 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
940 GMX_MM_TRANSPOSE2_PD(G,H);
941 Heps = _mm_mul_pd(vfeps,H);
942 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
943 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
944 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
948 /* Calculate temporary vectorial force */
949 tx = _mm_mul_pd(fscal,dx20);
950 ty = _mm_mul_pd(fscal,dy20);
951 tz = _mm_mul_pd(fscal,dz20);
953 /* Update vectorial force */
954 fix2 = _mm_add_pd(fix2,tx);
955 fiy2 = _mm_add_pd(fiy2,ty);
956 fiz2 = _mm_add_pd(fiz2,tz);
958 fjx0 = _mm_add_pd(fjx0,tx);
959 fjy0 = _mm_add_pd(fjy0,ty);
960 fjz0 = _mm_add_pd(fjz0,tz);
962 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
964 /* Inner loop uses 142 flops */
971 j_coord_offsetA = DIM*jnrA;
973 /* load j atom coordinates */
974 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
977 /* Calculate displacement vector */
978 dx00 = _mm_sub_pd(ix0,jx0);
979 dy00 = _mm_sub_pd(iy0,jy0);
980 dz00 = _mm_sub_pd(iz0,jz0);
981 dx10 = _mm_sub_pd(ix1,jx0);
982 dy10 = _mm_sub_pd(iy1,jy0);
983 dz10 = _mm_sub_pd(iz1,jz0);
984 dx20 = _mm_sub_pd(ix2,jx0);
985 dy20 = _mm_sub_pd(iy2,jy0);
986 dz20 = _mm_sub_pd(iz2,jz0);
988 /* Calculate squared distance and things based on it */
989 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
990 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
991 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
993 rinv00 = gmx_mm_invsqrt_pd(rsq00);
994 rinv10 = gmx_mm_invsqrt_pd(rsq10);
995 rinv20 = gmx_mm_invsqrt_pd(rsq20);
997 /* Load parameters for j particles */
998 jq0 = _mm_load_sd(charge+jnrA+0);
999 vdwjidx0A = 2*vdwtype[jnrA+0];
1001 fjx0 = _mm_setzero_pd();
1002 fjy0 = _mm_setzero_pd();
1003 fjz0 = _mm_setzero_pd();
1005 /**************************
1006 * CALCULATE INTERACTIONS *
1007 **************************/
1009 r00 = _mm_mul_pd(rsq00,rinv00);
1011 /* Compute parameters for interactions between i and j atoms */
1012 qq00 = _mm_mul_pd(iq0,jq0);
1013 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1015 /* Calculate table index by multiplying r with table scale and truncate to integer */
1016 rt = _mm_mul_pd(r00,vftabscale);
1017 vfitab = _mm_cvttpd_epi32(rt);
1018 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1019 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1021 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1022 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1023 F = _mm_setzero_pd();
1024 GMX_MM_TRANSPOSE2_PD(Y,F);
1025 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1026 H = _mm_setzero_pd();
1027 GMX_MM_TRANSPOSE2_PD(G,H);
1028 Heps = _mm_mul_pd(vfeps,H);
1029 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1030 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1031 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1033 /* CUBIC SPLINE TABLE DISPERSION */
1034 vfitab = _mm_add_epi32(vfitab,ifour);
1035 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1036 F = _mm_setzero_pd();
1037 GMX_MM_TRANSPOSE2_PD(Y,F);
1038 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1039 H = _mm_setzero_pd();
1040 GMX_MM_TRANSPOSE2_PD(G,H);
1041 Heps = _mm_mul_pd(vfeps,H);
1042 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1043 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1044 fvdw6 = _mm_mul_pd(c6_00,FF);
1046 /* CUBIC SPLINE TABLE REPULSION */
1047 vfitab = _mm_add_epi32(vfitab,ifour);
1048 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1049 F = _mm_setzero_pd();
1050 GMX_MM_TRANSPOSE2_PD(Y,F);
1051 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1052 H = _mm_setzero_pd();
1053 GMX_MM_TRANSPOSE2_PD(G,H);
1054 Heps = _mm_mul_pd(vfeps,H);
1055 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1056 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1057 fvdw12 = _mm_mul_pd(c12_00,FF);
1058 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1060 fscal = _mm_add_pd(felec,fvdw);
1062 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1064 /* Calculate temporary vectorial force */
1065 tx = _mm_mul_pd(fscal,dx00);
1066 ty = _mm_mul_pd(fscal,dy00);
1067 tz = _mm_mul_pd(fscal,dz00);
1069 /* Update vectorial force */
1070 fix0 = _mm_add_pd(fix0,tx);
1071 fiy0 = _mm_add_pd(fiy0,ty);
1072 fiz0 = _mm_add_pd(fiz0,tz);
1074 fjx0 = _mm_add_pd(fjx0,tx);
1075 fjy0 = _mm_add_pd(fjy0,ty);
1076 fjz0 = _mm_add_pd(fjz0,tz);
1078 /**************************
1079 * CALCULATE INTERACTIONS *
1080 **************************/
1082 r10 = _mm_mul_pd(rsq10,rinv10);
1084 /* Compute parameters for interactions between i and j atoms */
1085 qq10 = _mm_mul_pd(iq1,jq0);
1087 /* Calculate table index by multiplying r with table scale and truncate to integer */
1088 rt = _mm_mul_pd(r10,vftabscale);
1089 vfitab = _mm_cvttpd_epi32(rt);
1090 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1091 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1093 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1094 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1095 F = _mm_setzero_pd();
1096 GMX_MM_TRANSPOSE2_PD(Y,F);
1097 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1098 H = _mm_setzero_pd();
1099 GMX_MM_TRANSPOSE2_PD(G,H);
1100 Heps = _mm_mul_pd(vfeps,H);
1101 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1102 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1103 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1107 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1109 /* Calculate temporary vectorial force */
1110 tx = _mm_mul_pd(fscal,dx10);
1111 ty = _mm_mul_pd(fscal,dy10);
1112 tz = _mm_mul_pd(fscal,dz10);
1114 /* Update vectorial force */
1115 fix1 = _mm_add_pd(fix1,tx);
1116 fiy1 = _mm_add_pd(fiy1,ty);
1117 fiz1 = _mm_add_pd(fiz1,tz);
1119 fjx0 = _mm_add_pd(fjx0,tx);
1120 fjy0 = _mm_add_pd(fjy0,ty);
1121 fjz0 = _mm_add_pd(fjz0,tz);
1123 /**************************
1124 * CALCULATE INTERACTIONS *
1125 **************************/
1127 r20 = _mm_mul_pd(rsq20,rinv20);
1129 /* Compute parameters for interactions between i and j atoms */
1130 qq20 = _mm_mul_pd(iq2,jq0);
1132 /* Calculate table index by multiplying r with table scale and truncate to integer */
1133 rt = _mm_mul_pd(r20,vftabscale);
1134 vfitab = _mm_cvttpd_epi32(rt);
1135 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1136 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1138 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1139 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1140 F = _mm_setzero_pd();
1141 GMX_MM_TRANSPOSE2_PD(Y,F);
1142 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1143 H = _mm_setzero_pd();
1144 GMX_MM_TRANSPOSE2_PD(G,H);
1145 Heps = _mm_mul_pd(vfeps,H);
1146 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1147 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1148 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1152 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1154 /* Calculate temporary vectorial force */
1155 tx = _mm_mul_pd(fscal,dx20);
1156 ty = _mm_mul_pd(fscal,dy20);
1157 tz = _mm_mul_pd(fscal,dz20);
1159 /* Update vectorial force */
1160 fix2 = _mm_add_pd(fix2,tx);
1161 fiy2 = _mm_add_pd(fiy2,ty);
1162 fiz2 = _mm_add_pd(fiz2,tz);
1164 fjx0 = _mm_add_pd(fjx0,tx);
1165 fjy0 = _mm_add_pd(fjy0,ty);
1166 fjz0 = _mm_add_pd(fjz0,tz);
1168 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1170 /* Inner loop uses 142 flops */
1173 /* End of innermost loop */
1175 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1176 f+i_coord_offset,fshift+i_shift_offset);
1178 /* Increment number of inner iterations */
1179 inneriter += j_index_end - j_index_start;
1181 /* Outer loop uses 18 flops */
1184 /* Increment number of outer iterations */
1187 /* Update outer/inner flops */
1189 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*142);