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Double precision SSE2 kernels
[gromacs.git] / src / gmxlib / nonbonded / nb_kernel_sse2_double / nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_sse2_double.c
blob2d5eb1e3b870b596b77845a53d32ef1fdd421fec
1 /*
2 * Note: this file was generated by the Gromacs sse2_double kernel generator.
3 *
4 * This source code is part of
5 *
6 * G R O M A C S
7 *
8 * Copyright (c) 2001-2012, The GROMACS Development Team
9 *
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
13 *
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
17 * later version.
18 *
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.
21 */
22 #ifdef HAVE_CONFIG_H
23 #include <config.h>
24 #endif
25
26 #include <math.h>
27
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
30 #include "vec.h"
31 #include "nrnb.h"
32
33 #include "gmx_math_x86_sse2_double.h"
34 #include "kernelutil_x86_sse2_double.h"
35
36 /*
37 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_VF_sse2_double
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
42 */
43 void
44 nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_VF_sse2_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
52 {
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.
57 */
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
66 int vdwioffset0;
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;
72 real *charge;
73 int nvdwtype;
74 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
75 int *vdwtype;
76 real *vdwparam;
77 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
78 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
79 __m128i vfitab;
80 __m128i ifour = _mm_set1_epi32(4);
81 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
82 real *vftab;
83 __m128d dummy_mask,cutoff_mask;
84 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
85 __m128d one = _mm_set1_pd(1.0);
86 __m128d two = _mm_set1_pd(2.0);
87 x = xx[0];
88 f = ff[0];
89
90 nri = nlist->nri;
91 iinr = nlist->iinr;
92 jindex = nlist->jindex;
93 jjnr = nlist->jjnr;
94 shiftidx = nlist->shift;
95 gid = nlist->gid;
96 shiftvec = fr->shift_vec[0];
97 fshift = fr->fshift[0];
98 facel = _mm_set1_pd(fr->epsfac);
99 charge = mdatoms->chargeA;
100 nvdwtype = fr->ntype;
101 vdwparam = fr->nbfp;
102 vdwtype = mdatoms->typeA;
103
104 vftab = kernel_data->table_elec_vdw->data;
105 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
106
107 /* Avoid stupid compiler warnings */
108 jnrA = jnrB = 0;
109 j_coord_offsetA = 0;
110 j_coord_offsetB = 0;
111
112 outeriter = 0;
113 inneriter = 0;
114
115 /* Start outer loop over neighborlists */
116 for(iidx=0; iidx<nri; iidx++)
117 {
118 /* Load shift vector for this list */
119 i_shift_offset = DIM*shiftidx[iidx];
120
121 /* Load limits for loop over neighbors */
122 j_index_start = jindex[iidx];
123 j_index_end = jindex[iidx+1];
124
125 /* Get outer coordinate index */
126 inr = iinr[iidx];
127 i_coord_offset = DIM*inr;
128
129 /* Load i particle coords and add shift vector */
130 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
131
132 fix0 = _mm_setzero_pd();
133 fiy0 = _mm_setzero_pd();
134 fiz0 = _mm_setzero_pd();
135
136 /* Load parameters for i particles */
137 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
139
140 /* Reset potential sums */
141 velecsum = _mm_setzero_pd();
142 vvdwsum = _mm_setzero_pd();
143
144 /* Start inner kernel loop */
145 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
146 {
147
148 /* Get j neighbor index, and coordinate index */
149 jnrA = jjnr[jidx];
150 jnrB = jjnr[jidx+1];
151 j_coord_offsetA = DIM*jnrA;
152 j_coord_offsetB = DIM*jnrB;
153
154 /* load j atom coordinates */
155 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
156 &jx0,&jy0,&jz0);
157
158 /* Calculate displacement vector */
159 dx00 = _mm_sub_pd(ix0,jx0);
160 dy00 = _mm_sub_pd(iy0,jy0);
161 dz00 = _mm_sub_pd(iz0,jz0);
162
163 /* Calculate squared distance and things based on it */
164 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
165
166 rinv00 = gmx_mm_invsqrt_pd(rsq00);
167
168 /* Load parameters for j particles */
169 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
170 vdwjidx0A = 2*vdwtype[jnrA+0];
171 vdwjidx0B = 2*vdwtype[jnrB+0];
172
173 /**************************
174 * CALCULATE INTERACTIONS *
175 **************************/
176
177 r00 = _mm_mul_pd(rsq00,rinv00);
178
179 /* Compute parameters for interactions between i and j atoms */
180 qq00 = _mm_mul_pd(iq0,jq0);
181 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
182 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
183
184 /* Calculate table index by multiplying r with table scale and truncate to integer */
185 rt = _mm_mul_pd(r00,vftabscale);
186 vfitab = _mm_cvttpd_epi32(rt);
187 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
188 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
189
190 /* CUBIC SPLINE TABLE ELECTROSTATICS */
191 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
192 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
193 GMX_MM_TRANSPOSE2_PD(Y,F);
194 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
195 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
196 GMX_MM_TRANSPOSE2_PD(G,H);
197 Heps = _mm_mul_pd(vfeps,H);
198 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
199 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
200 velec = _mm_mul_pd(qq00,VV);
201 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
202 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
203
204 /* CUBIC SPLINE TABLE DISPERSION */
205 vfitab = _mm_add_epi32(vfitab,ifour);
206 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
207 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
208 GMX_MM_TRANSPOSE2_PD(Y,F);
209 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
210 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
211 GMX_MM_TRANSPOSE2_PD(G,H);
212 Heps = _mm_mul_pd(vfeps,H);
213 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
214 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
215 vvdw6 = _mm_mul_pd(c6_00,VV);
216 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
217 fvdw6 = _mm_mul_pd(c6_00,FF);
218
219 /* CUBIC SPLINE TABLE REPULSION */
220 vfitab = _mm_add_epi32(vfitab,ifour);
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 vvdw12 = _mm_mul_pd(c12_00,VV);
231 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
232 fvdw12 = _mm_mul_pd(c12_00,FF);
233 vvdw = _mm_add_pd(vvdw12,vvdw6);
234 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
235
236 /* Update potential sum for this i atom from the interaction with this j atom. */
237 velecsum = _mm_add_pd(velecsum,velec);
238 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
239
240 fscal = _mm_add_pd(felec,fvdw);
241
242 /* Calculate temporary vectorial force */
243 tx = _mm_mul_pd(fscal,dx00);
244 ty = _mm_mul_pd(fscal,dy00);
245 tz = _mm_mul_pd(fscal,dz00);
246
247 /* Update vectorial force */
248 fix0 = _mm_add_pd(fix0,tx);
249 fiy0 = _mm_add_pd(fiy0,ty);
250 fiz0 = _mm_add_pd(fiz0,tz);
251
252 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
253
254 /* Inner loop uses 73 flops */
255 }
256
257 if(jidx<j_index_end)
258 {
259
260 jnrA = jjnr[jidx];
261 j_coord_offsetA = DIM*jnrA;
262
263 /* load j atom coordinates */
264 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
265 &jx0,&jy0,&jz0);
266
267 /* Calculate displacement vector */
268 dx00 = _mm_sub_pd(ix0,jx0);
269 dy00 = _mm_sub_pd(iy0,jy0);
270 dz00 = _mm_sub_pd(iz0,jz0);
271
272 /* Calculate squared distance and things based on it */
273 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
274
275 rinv00 = gmx_mm_invsqrt_pd(rsq00);
276
277 /* Load parameters for j particles */
278 jq0 = _mm_load_sd(charge+jnrA+0);
279 vdwjidx0A = 2*vdwtype[jnrA+0];
280
281 /**************************
282 * CALCULATE INTERACTIONS *
283 **************************/
284
285 r00 = _mm_mul_pd(rsq00,rinv00);
286
287 /* Compute parameters for interactions between i and j atoms */
288 qq00 = _mm_mul_pd(iq0,jq0);
289 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
290
291 /* Calculate table index by multiplying r with table scale and truncate to integer */
292 rt = _mm_mul_pd(r00,vftabscale);
293 vfitab = _mm_cvttpd_epi32(rt);
294 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
295 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
296
297 /* CUBIC SPLINE TABLE ELECTROSTATICS */
298 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
299 F = _mm_setzero_pd();
300 GMX_MM_TRANSPOSE2_PD(Y,F);
301 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
302 H = _mm_setzero_pd();
303 GMX_MM_TRANSPOSE2_PD(G,H);
304 Heps = _mm_mul_pd(vfeps,H);
305 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
306 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
307 velec = _mm_mul_pd(qq00,VV);
308 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
309 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
310
311 /* CUBIC SPLINE TABLE DISPERSION */
312 vfitab = _mm_add_epi32(vfitab,ifour);
313 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
314 F = _mm_setzero_pd();
315 GMX_MM_TRANSPOSE2_PD(Y,F);
316 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
317 H = _mm_setzero_pd();
318 GMX_MM_TRANSPOSE2_PD(G,H);
319 Heps = _mm_mul_pd(vfeps,H);
320 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
321 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
322 vvdw6 = _mm_mul_pd(c6_00,VV);
323 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
324 fvdw6 = _mm_mul_pd(c6_00,FF);
325
326 /* CUBIC SPLINE TABLE REPULSION */
327 vfitab = _mm_add_epi32(vfitab,ifour);
328 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
329 F = _mm_setzero_pd();
330 GMX_MM_TRANSPOSE2_PD(Y,F);
331 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
332 H = _mm_setzero_pd();
333 GMX_MM_TRANSPOSE2_PD(G,H);
334 Heps = _mm_mul_pd(vfeps,H);
335 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
336 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
337 vvdw12 = _mm_mul_pd(c12_00,VV);
338 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
339 fvdw12 = _mm_mul_pd(c12_00,FF);
340 vvdw = _mm_add_pd(vvdw12,vvdw6);
341 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
342
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
345 velecsum = _mm_add_pd(velecsum,velec);
346 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
347 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
348
349 fscal = _mm_add_pd(felec,fvdw);
350
351 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
352
353 /* Calculate temporary vectorial force */
354 tx = _mm_mul_pd(fscal,dx00);
355 ty = _mm_mul_pd(fscal,dy00);
356 tz = _mm_mul_pd(fscal,dz00);
357
358 /* Update vectorial force */
359 fix0 = _mm_add_pd(fix0,tx);
360 fiy0 = _mm_add_pd(fiy0,ty);
361 fiz0 = _mm_add_pd(fiz0,tz);
362
363 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
364
365 /* Inner loop uses 73 flops */
366 }
367
368 /* End of innermost loop */
369
370 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
371 f+i_coord_offset,fshift+i_shift_offset);
372
373 ggid = gid[iidx];
374 /* Update potential energies */
375 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
376 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
377
378 /* Increment number of inner iterations */
379 inneriter += j_index_end - j_index_start;
380
381 /* Outer loop uses 9 flops */
382 }
383
384 /* Increment number of outer iterations */
385 outeriter += nri;
386
387 /* Update outer/inner flops */
388
389 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*73);
390 }
391 /*
392 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_sse2_double
393 * Electrostatics interaction: CubicSplineTable
394 * VdW interaction: CubicSplineTable
395 * Geometry: Particle-Particle
396 * Calculate force/pot: Force
397 */
398 void
399 nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_sse2_double
400 (t_nblist * gmx_restrict nlist,
401 rvec * gmx_restrict xx,
402 rvec * gmx_restrict ff,
403 t_forcerec * gmx_restrict fr,
404 t_mdatoms * gmx_restrict mdatoms,
405 nb_kernel_data_t * gmx_restrict kernel_data,
406 t_nrnb * gmx_restrict nrnb)
407 {
408 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
409 * just 0 for non-waters.
410 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
411 * jnr indices corresponding to data put in the four positions in the SIMD register.
412 */
413 int i_shift_offset,i_coord_offset,outeriter,inneriter;
414 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
415 int jnrA,jnrB;
416 int j_coord_offsetA,j_coord_offsetB;
417 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
418 real rcutoff_scalar;
419 real *shiftvec,*fshift,*x,*f;
420 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
421 int vdwioffset0;
422 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
423 int vdwjidx0A,vdwjidx0B;
424 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
425 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
426 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
427 real *charge;
428 int nvdwtype;
429 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
430 int *vdwtype;
431 real *vdwparam;
432 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
433 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
434 __m128i vfitab;
435 __m128i ifour = _mm_set1_epi32(4);
436 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
437 real *vftab;
438 __m128d dummy_mask,cutoff_mask;
439 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
440 __m128d one = _mm_set1_pd(1.0);
441 __m128d two = _mm_set1_pd(2.0);
442 x = xx[0];
443 f = ff[0];
444
445 nri = nlist->nri;
446 iinr = nlist->iinr;
447 jindex = nlist->jindex;
448 jjnr = nlist->jjnr;
449 shiftidx = nlist->shift;
450 gid = nlist->gid;
451 shiftvec = fr->shift_vec[0];
452 fshift = fr->fshift[0];
453 facel = _mm_set1_pd(fr->epsfac);
454 charge = mdatoms->chargeA;
455 nvdwtype = fr->ntype;
456 vdwparam = fr->nbfp;
457 vdwtype = mdatoms->typeA;
458
459 vftab = kernel_data->table_elec_vdw->data;
460 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
461
462 /* Avoid stupid compiler warnings */
463 jnrA = jnrB = 0;
464 j_coord_offsetA = 0;
465 j_coord_offsetB = 0;
466
467 outeriter = 0;
468 inneriter = 0;
469
470 /* Start outer loop over neighborlists */
471 for(iidx=0; iidx<nri; iidx++)
472 {
473 /* Load shift vector for this list */
474 i_shift_offset = DIM*shiftidx[iidx];
475
476 /* Load limits for loop over neighbors */
477 j_index_start = jindex[iidx];
478 j_index_end = jindex[iidx+1];
479
480 /* Get outer coordinate index */
481 inr = iinr[iidx];
482 i_coord_offset = DIM*inr;
483
484 /* Load i particle coords and add shift vector */
485 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
486
487 fix0 = _mm_setzero_pd();
488 fiy0 = _mm_setzero_pd();
489 fiz0 = _mm_setzero_pd();
490
491 /* Load parameters for i particles */
492 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
493 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
494
495 /* Start inner kernel loop */
496 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
497 {
498
499 /* Get j neighbor index, and coordinate index */
500 jnrA = jjnr[jidx];
501 jnrB = jjnr[jidx+1];
502 j_coord_offsetA = DIM*jnrA;
503 j_coord_offsetB = DIM*jnrB;
504
505 /* load j atom coordinates */
506 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
507 &jx0,&jy0,&jz0);
508
509 /* Calculate displacement vector */
510 dx00 = _mm_sub_pd(ix0,jx0);
511 dy00 = _mm_sub_pd(iy0,jy0);
512 dz00 = _mm_sub_pd(iz0,jz0);
513
514 /* Calculate squared distance and things based on it */
515 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
516
517 rinv00 = gmx_mm_invsqrt_pd(rsq00);
518
519 /* Load parameters for j particles */
520 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
521 vdwjidx0A = 2*vdwtype[jnrA+0];
522 vdwjidx0B = 2*vdwtype[jnrB+0];
523
524 /**************************
525 * CALCULATE INTERACTIONS *
526 **************************/
527
528 r00 = _mm_mul_pd(rsq00,rinv00);
529
530 /* Compute parameters for interactions between i and j atoms */
531 qq00 = _mm_mul_pd(iq0,jq0);
532 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
533 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
534
535 /* Calculate table index by multiplying r with table scale and truncate to integer */
536 rt = _mm_mul_pd(r00,vftabscale);
537 vfitab = _mm_cvttpd_epi32(rt);
538 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
539 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
540
541 /* CUBIC SPLINE TABLE ELECTROSTATICS */
542 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
543 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
544 GMX_MM_TRANSPOSE2_PD(Y,F);
545 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
546 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
547 GMX_MM_TRANSPOSE2_PD(G,H);
548 Heps = _mm_mul_pd(vfeps,H);
549 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
550 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
551 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
552
553 /* CUBIC SPLINE TABLE DISPERSION */
554 vfitab = _mm_add_epi32(vfitab,ifour);
555 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
556 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
557 GMX_MM_TRANSPOSE2_PD(Y,F);
558 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
559 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
560 GMX_MM_TRANSPOSE2_PD(G,H);
561 Heps = _mm_mul_pd(vfeps,H);
562 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
563 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
564 fvdw6 = _mm_mul_pd(c6_00,FF);
565
566 /* CUBIC SPLINE TABLE REPULSION */
567 vfitab = _mm_add_epi32(vfitab,ifour);
568 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
569 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
570 GMX_MM_TRANSPOSE2_PD(Y,F);
571 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
572 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
573 GMX_MM_TRANSPOSE2_PD(G,H);
574 Heps = _mm_mul_pd(vfeps,H);
575 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
576 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
577 fvdw12 = _mm_mul_pd(c12_00,FF);
578 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
579
580 fscal = _mm_add_pd(felec,fvdw);
581
582 /* Calculate temporary vectorial force */
583 tx = _mm_mul_pd(fscal,dx00);
584 ty = _mm_mul_pd(fscal,dy00);
585 tz = _mm_mul_pd(fscal,dz00);
586
587 /* Update vectorial force */
588 fix0 = _mm_add_pd(fix0,tx);
589 fiy0 = _mm_add_pd(fiy0,ty);
590 fiz0 = _mm_add_pd(fiz0,tz);
591
592 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
593
594 /* Inner loop uses 61 flops */
595 }
596
597 if(jidx<j_index_end)
598 {
599
600 jnrA = jjnr[jidx];
601 j_coord_offsetA = DIM*jnrA;
602
603 /* load j atom coordinates */
604 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
605 &jx0,&jy0,&jz0);
606
607 /* Calculate displacement vector */
608 dx00 = _mm_sub_pd(ix0,jx0);
609 dy00 = _mm_sub_pd(iy0,jy0);
610 dz00 = _mm_sub_pd(iz0,jz0);
611
612 /* Calculate squared distance and things based on it */
613 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
614
615 rinv00 = gmx_mm_invsqrt_pd(rsq00);
616
617 /* Load parameters for j particles */
618 jq0 = _mm_load_sd(charge+jnrA+0);
619 vdwjidx0A = 2*vdwtype[jnrA+0];
620
621 /**************************
622 * CALCULATE INTERACTIONS *
623 **************************/
624
625 r00 = _mm_mul_pd(rsq00,rinv00);
626
627 /* Compute parameters for interactions between i and j atoms */
628 qq00 = _mm_mul_pd(iq0,jq0);
629 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
630
631 /* Calculate table index by multiplying r with table scale and truncate to integer */
632 rt = _mm_mul_pd(r00,vftabscale);
633 vfitab = _mm_cvttpd_epi32(rt);
634 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
635 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
636
637 /* CUBIC SPLINE TABLE ELECTROSTATICS */
638 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
639 F = _mm_setzero_pd();
640 GMX_MM_TRANSPOSE2_PD(Y,F);
641 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
642 H = _mm_setzero_pd();
643 GMX_MM_TRANSPOSE2_PD(G,H);
644 Heps = _mm_mul_pd(vfeps,H);
645 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
646 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
647 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
648
649 /* CUBIC SPLINE TABLE DISPERSION */
650 vfitab = _mm_add_epi32(vfitab,ifour);
651 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
652 F = _mm_setzero_pd();
653 GMX_MM_TRANSPOSE2_PD(Y,F);
654 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
655 H = _mm_setzero_pd();
656 GMX_MM_TRANSPOSE2_PD(G,H);
657 Heps = _mm_mul_pd(vfeps,H);
658 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
659 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
660 fvdw6 = _mm_mul_pd(c6_00,FF);
661
662 /* CUBIC SPLINE TABLE REPULSION */
663 vfitab = _mm_add_epi32(vfitab,ifour);
664 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
665 F = _mm_setzero_pd();
666 GMX_MM_TRANSPOSE2_PD(Y,F);
667 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
668 H = _mm_setzero_pd();
669 GMX_MM_TRANSPOSE2_PD(G,H);
670 Heps = _mm_mul_pd(vfeps,H);
671 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
672 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
673 fvdw12 = _mm_mul_pd(c12_00,FF);
674 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
675
676 fscal = _mm_add_pd(felec,fvdw);
677
678 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
679
680 /* Calculate temporary vectorial force */
681 tx = _mm_mul_pd(fscal,dx00);
682 ty = _mm_mul_pd(fscal,dy00);
683 tz = _mm_mul_pd(fscal,dz00);
684
685 /* Update vectorial force */
686 fix0 = _mm_add_pd(fix0,tx);
687 fiy0 = _mm_add_pd(fiy0,ty);
688 fiz0 = _mm_add_pd(fiz0,tz);
689
690 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
691
692 /* Inner loop uses 61 flops */
693 }
694
695 /* End of innermost loop */
696
697 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
698 f+i_coord_offset,fshift+i_shift_offset);
699
700 /* Increment number of inner iterations */
701 inneriter += j_index_end - j_index_start;
702
703 /* Outer loop uses 7 flops */
704 }
705
706 /* Increment number of outer iterations */
707 outeriter += nri;
708
709 /* Update outer/inner flops */
710
711 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*61);
712 }
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