?  search:
summary | log | graphiclog1 | graphiclog2 | commit | commitdiff | tree | refs | edit | fork
blame | history | raw | HEAD
Removed simple.h from nb_kernel_sse2_XX
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_double / nb_kernel_ElecGB_VdwLJ_GeomP1P1_sse2_double.c
blob6f83c73dda72aabb8a3919f8a623e4b5f4dfa872
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35 /*
36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
37 */
38 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/legacyheaders/nrnb.h"
47
48 #include "gromacs/simd/math_x86_sse2_double.h"
49 #include "kernelutil_x86_sse2_double.h"
50
51 /*
52 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_sse2_double
53 * Electrostatics interaction: GeneralizedBorn
54 * VdW interaction: LennardJones
55 * Geometry: Particle-Particle
56 * Calculate force/pot: PotentialAndForce
57 */
58 void
59 nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_sse2_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
67 {
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 */
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int jnrA,jnrB;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real rcutoff_scalar;
79 real *shiftvec,*fshift,*x,*f;
80 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 int vdwioffset0;
82 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 int vdwjidx0A,vdwjidx0B;
84 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
85 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
86 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
87 real *charge;
88 __m128i gbitab;
89 __m128d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
90 __m128d minushalf = _mm_set1_pd(-0.5);
91 real *invsqrta,*dvda,*gbtab;
92 int nvdwtype;
93 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
94 int *vdwtype;
95 real *vdwparam;
96 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
97 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
98 __m128i vfitab;
99 __m128i ifour = _mm_set1_epi32(4);
100 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
101 real *vftab;
102 __m128d dummy_mask,cutoff_mask;
103 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
104 __m128d one = _mm_set1_pd(1.0);
105 __m128d two = _mm_set1_pd(2.0);
106 x = xx[0];
107 f = ff[0];
108
109 nri = nlist->nri;
110 iinr = nlist->iinr;
111 jindex = nlist->jindex;
112 jjnr = nlist->jjnr;
113 shiftidx = nlist->shift;
114 gid = nlist->gid;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm_set1_pd(fr->epsfac);
118 charge = mdatoms->chargeA;
119 nvdwtype = fr->ntype;
120 vdwparam = fr->nbfp;
121 vdwtype = mdatoms->typeA;
122
123 invsqrta = fr->invsqrta;
124 dvda = fr->dvda;
125 gbtabscale = _mm_set1_pd(fr->gbtab.scale);
126 gbtab = fr->gbtab.data;
127 gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
128
129 /* Avoid stupid compiler warnings */
130 jnrA = jnrB = 0;
131 j_coord_offsetA = 0;
132 j_coord_offsetB = 0;
133
134 outeriter = 0;
135 inneriter = 0;
136
137 /* Start outer loop over neighborlists */
138 for(iidx=0; iidx<nri; iidx++)
139 {
140 /* Load shift vector for this list */
141 i_shift_offset = DIM*shiftidx[iidx];
142
143 /* Load limits for loop over neighbors */
144 j_index_start = jindex[iidx];
145 j_index_end = jindex[iidx+1];
146
147 /* Get outer coordinate index */
148 inr = iinr[iidx];
149 i_coord_offset = DIM*inr;
150
151 /* Load i particle coords and add shift vector */
152 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
153
154 fix0 = _mm_setzero_pd();
155 fiy0 = _mm_setzero_pd();
156 fiz0 = _mm_setzero_pd();
157
158 /* Load parameters for i particles */
159 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
160 isai0 = _mm_load1_pd(invsqrta+inr+0);
161 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
162
163 /* Reset potential sums */
164 velecsum = _mm_setzero_pd();
165 vgbsum = _mm_setzero_pd();
166 vvdwsum = _mm_setzero_pd();
167 dvdasum = _mm_setzero_pd();
168
169 /* Start inner kernel loop */
170 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
171 {
172
173 /* Get j neighbor index, and coordinate index */
174 jnrA = jjnr[jidx];
175 jnrB = jjnr[jidx+1];
176 j_coord_offsetA = DIM*jnrA;
177 j_coord_offsetB = DIM*jnrB;
178
179 /* load j atom coordinates */
180 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
181 &jx0,&jy0,&jz0);
182
183 /* Calculate displacement vector */
184 dx00 = _mm_sub_pd(ix0,jx0);
185 dy00 = _mm_sub_pd(iy0,jy0);
186 dz00 = _mm_sub_pd(iz0,jz0);
187
188 /* Calculate squared distance and things based on it */
189 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
190
191 rinv00 = gmx_mm_invsqrt_pd(rsq00);
192
193 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
194
195 /* Load parameters for j particles */
196 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
197 isaj0 = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
198 vdwjidx0A = 2*vdwtype[jnrA+0];
199 vdwjidx0B = 2*vdwtype[jnrB+0];
200
201 /**************************
202 * CALCULATE INTERACTIONS *
203 **************************/
204
205 r00 = _mm_mul_pd(rsq00,rinv00);
206
207 /* Compute parameters for interactions between i and j atoms */
208 qq00 = _mm_mul_pd(iq0,jq0);
209 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
210 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
211
212 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
213 isaprod = _mm_mul_pd(isai0,isaj0);
214 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
215 gbscale = _mm_mul_pd(isaprod,gbtabscale);
216
217 /* Calculate generalized born table index - this is a separate table from the normal one,
218 * but we use the same procedure by multiplying r with scale and truncating to integer.
219 */
220 rt = _mm_mul_pd(r00,gbscale);
221 gbitab = _mm_cvttpd_epi32(rt);
222 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
223 gbitab = _mm_slli_epi32(gbitab,2);
224
225 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
226 F = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
227 GMX_MM_TRANSPOSE2_PD(Y,F);
228 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
229 H = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
230 GMX_MM_TRANSPOSE2_PD(G,H);
231 Heps = _mm_mul_pd(gbeps,H);
232 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
233 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
234 vgb = _mm_mul_pd(gbqqfactor,VV);
235
236 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
237 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
238 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
239 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
240 gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
241 velec = _mm_mul_pd(qq00,rinv00);
242 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
243
244 /* LENNARD-JONES DISPERSION/REPULSION */
245
246 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
247 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
248 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
249 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
250 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
251
252 /* Update potential sum for this i atom from the interaction with this j atom. */
253 velecsum = _mm_add_pd(velecsum,velec);
254 vgbsum = _mm_add_pd(vgbsum,vgb);
255 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
256
257 fscal = _mm_add_pd(felec,fvdw);
258
259 /* Calculate temporary vectorial force */
260 tx = _mm_mul_pd(fscal,dx00);
261 ty = _mm_mul_pd(fscal,dy00);
262 tz = _mm_mul_pd(fscal,dz00);
263
264 /* Update vectorial force */
265 fix0 = _mm_add_pd(fix0,tx);
266 fiy0 = _mm_add_pd(fiy0,ty);
267 fiz0 = _mm_add_pd(fiz0,tz);
268
269 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
270
271 /* Inner loop uses 71 flops */
272 }
273
274 if(jidx<j_index_end)
275 {
276
277 jnrA = jjnr[jidx];
278 j_coord_offsetA = DIM*jnrA;
279
280 /* load j atom coordinates */
281 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
282 &jx0,&jy0,&jz0);
283
284 /* Calculate displacement vector */
285 dx00 = _mm_sub_pd(ix0,jx0);
286 dy00 = _mm_sub_pd(iy0,jy0);
287 dz00 = _mm_sub_pd(iz0,jz0);
288
289 /* Calculate squared distance and things based on it */
290 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
291
292 rinv00 = gmx_mm_invsqrt_pd(rsq00);
293
294 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
295
296 /* Load parameters for j particles */
297 jq0 = _mm_load_sd(charge+jnrA+0);
298 isaj0 = _mm_load_sd(invsqrta+jnrA+0);
299 vdwjidx0A = 2*vdwtype[jnrA+0];
300
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
304
305 r00 = _mm_mul_pd(rsq00,rinv00);
306
307 /* Compute parameters for interactions between i and j atoms */
308 qq00 = _mm_mul_pd(iq0,jq0);
309 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
310
311 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
312 isaprod = _mm_mul_pd(isai0,isaj0);
313 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
314 gbscale = _mm_mul_pd(isaprod,gbtabscale);
315
316 /* Calculate generalized born table index - this is a separate table from the normal one,
317 * but we use the same procedure by multiplying r with scale and truncating to integer.
318 */
319 rt = _mm_mul_pd(r00,gbscale);
320 gbitab = _mm_cvttpd_epi32(rt);
321 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
322 gbitab = _mm_slli_epi32(gbitab,2);
323
324 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
325 F = _mm_setzero_pd();
326 GMX_MM_TRANSPOSE2_PD(Y,F);
327 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
328 H = _mm_setzero_pd();
329 GMX_MM_TRANSPOSE2_PD(G,H);
330 Heps = _mm_mul_pd(gbeps,H);
331 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
332 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
333 vgb = _mm_mul_pd(gbqqfactor,VV);
334
335 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
336 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
337 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
338 dvdatmp = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
339 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
340 gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
341 velec = _mm_mul_pd(qq00,rinv00);
342 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
343
344 /* LENNARD-JONES DISPERSION/REPULSION */
345
346 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
347 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
348 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
349 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
350 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
351
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
354 velecsum = _mm_add_pd(velecsum,velec);
355 vgb = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
356 vgbsum = _mm_add_pd(vgbsum,vgb);
357 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
358 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
359
360 fscal = _mm_add_pd(felec,fvdw);
361
362 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
363
364 /* Calculate temporary vectorial force */
365 tx = _mm_mul_pd(fscal,dx00);
366 ty = _mm_mul_pd(fscal,dy00);
367 tz = _mm_mul_pd(fscal,dz00);
368
369 /* Update vectorial force */
370 fix0 = _mm_add_pd(fix0,tx);
371 fiy0 = _mm_add_pd(fiy0,ty);
372 fiz0 = _mm_add_pd(fiz0,tz);
373
374 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
375
376 /* Inner loop uses 71 flops */
377 }
378
379 /* End of innermost loop */
380
381 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
382 f+i_coord_offset,fshift+i_shift_offset);
383
384 ggid = gid[iidx];
385 /* Update potential energies */
386 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
387 gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
388 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
389 dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
390 gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
391
392 /* Increment number of inner iterations */
393 inneriter += j_index_end - j_index_start;
394
395 /* Outer loop uses 10 flops */
396 }
397
398 /* Increment number of outer iterations */
399 outeriter += nri;
400
401 /* Update outer/inner flops */
402
403 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*71);
404 }
405 /*
406 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse2_double
407 * Electrostatics interaction: GeneralizedBorn
408 * VdW interaction: LennardJones
409 * Geometry: Particle-Particle
410 * Calculate force/pot: Force
411 */
412 void
413 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse2_double
414 (t_nblist * gmx_restrict nlist,
415 rvec * gmx_restrict xx,
416 rvec * gmx_restrict ff,
417 t_forcerec * gmx_restrict fr,
418 t_mdatoms * gmx_restrict mdatoms,
419 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
420 t_nrnb * gmx_restrict nrnb)
421 {
422 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
423 * just 0 for non-waters.
424 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
425 * jnr indices corresponding to data put in the four positions in the SIMD register.
426 */
427 int i_shift_offset,i_coord_offset,outeriter,inneriter;
428 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
429 int jnrA,jnrB;
430 int j_coord_offsetA,j_coord_offsetB;
431 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
432 real rcutoff_scalar;
433 real *shiftvec,*fshift,*x,*f;
434 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
435 int vdwioffset0;
436 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
437 int vdwjidx0A,vdwjidx0B;
438 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
439 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
440 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
441 real *charge;
442 __m128i gbitab;
443 __m128d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
444 __m128d minushalf = _mm_set1_pd(-0.5);
445 real *invsqrta,*dvda,*gbtab;
446 int nvdwtype;
447 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
448 int *vdwtype;
449 real *vdwparam;
450 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
451 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
452 __m128i vfitab;
453 __m128i ifour = _mm_set1_epi32(4);
454 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
455 real *vftab;
456 __m128d dummy_mask,cutoff_mask;
457 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
458 __m128d one = _mm_set1_pd(1.0);
459 __m128d two = _mm_set1_pd(2.0);
460 x = xx[0];
461 f = ff[0];
462
463 nri = nlist->nri;
464 iinr = nlist->iinr;
465 jindex = nlist->jindex;
466 jjnr = nlist->jjnr;
467 shiftidx = nlist->shift;
468 gid = nlist->gid;
469 shiftvec = fr->shift_vec[0];
470 fshift = fr->fshift[0];
471 facel = _mm_set1_pd(fr->epsfac);
472 charge = mdatoms->chargeA;
473 nvdwtype = fr->ntype;
474 vdwparam = fr->nbfp;
475 vdwtype = mdatoms->typeA;
476
477 invsqrta = fr->invsqrta;
478 dvda = fr->dvda;
479 gbtabscale = _mm_set1_pd(fr->gbtab.scale);
480 gbtab = fr->gbtab.data;
481 gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
482
483 /* Avoid stupid compiler warnings */
484 jnrA = jnrB = 0;
485 j_coord_offsetA = 0;
486 j_coord_offsetB = 0;
487
488 outeriter = 0;
489 inneriter = 0;
490
491 /* Start outer loop over neighborlists */
492 for(iidx=0; iidx<nri; iidx++)
493 {
494 /* Load shift vector for this list */
495 i_shift_offset = DIM*shiftidx[iidx];
496
497 /* Load limits for loop over neighbors */
498 j_index_start = jindex[iidx];
499 j_index_end = jindex[iidx+1];
500
501 /* Get outer coordinate index */
502 inr = iinr[iidx];
503 i_coord_offset = DIM*inr;
504
505 /* Load i particle coords and add shift vector */
506 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
507
508 fix0 = _mm_setzero_pd();
509 fiy0 = _mm_setzero_pd();
510 fiz0 = _mm_setzero_pd();
511
512 /* Load parameters for i particles */
513 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
514 isai0 = _mm_load1_pd(invsqrta+inr+0);
515 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
516
517 dvdasum = _mm_setzero_pd();
518
519 /* Start inner kernel loop */
520 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
521 {
522
523 /* Get j neighbor index, and coordinate index */
524 jnrA = jjnr[jidx];
525 jnrB = jjnr[jidx+1];
526 j_coord_offsetA = DIM*jnrA;
527 j_coord_offsetB = DIM*jnrB;
528
529 /* load j atom coordinates */
530 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
531 &jx0,&jy0,&jz0);
532
533 /* Calculate displacement vector */
534 dx00 = _mm_sub_pd(ix0,jx0);
535 dy00 = _mm_sub_pd(iy0,jy0);
536 dz00 = _mm_sub_pd(iz0,jz0);
537
538 /* Calculate squared distance and things based on it */
539 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
540
541 rinv00 = gmx_mm_invsqrt_pd(rsq00);
542
543 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
544
545 /* Load parameters for j particles */
546 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
547 isaj0 = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
548 vdwjidx0A = 2*vdwtype[jnrA+0];
549 vdwjidx0B = 2*vdwtype[jnrB+0];
550
551 /**************************
552 * CALCULATE INTERACTIONS *
553 **************************/
554
555 r00 = _mm_mul_pd(rsq00,rinv00);
556
557 /* Compute parameters for interactions between i and j atoms */
558 qq00 = _mm_mul_pd(iq0,jq0);
559 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
560 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
561
562 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
563 isaprod = _mm_mul_pd(isai0,isaj0);
564 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
565 gbscale = _mm_mul_pd(isaprod,gbtabscale);
566
567 /* Calculate generalized born table index - this is a separate table from the normal one,
568 * but we use the same procedure by multiplying r with scale and truncating to integer.
569 */
570 rt = _mm_mul_pd(r00,gbscale);
571 gbitab = _mm_cvttpd_epi32(rt);
572 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
573 gbitab = _mm_slli_epi32(gbitab,2);
574
575 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
576 F = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
577 GMX_MM_TRANSPOSE2_PD(Y,F);
578 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
579 H = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
580 GMX_MM_TRANSPOSE2_PD(G,H);
581 Heps = _mm_mul_pd(gbeps,H);
582 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
583 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
584 vgb = _mm_mul_pd(gbqqfactor,VV);
585
586 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
587 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
588 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
589 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
590 gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
591 velec = _mm_mul_pd(qq00,rinv00);
592 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
593
594 /* LENNARD-JONES DISPERSION/REPULSION */
595
596 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
597 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
598
599 fscal = _mm_add_pd(felec,fvdw);
600
601 /* Calculate temporary vectorial force */
602 tx = _mm_mul_pd(fscal,dx00);
603 ty = _mm_mul_pd(fscal,dy00);
604 tz = _mm_mul_pd(fscal,dz00);
605
606 /* Update vectorial force */
607 fix0 = _mm_add_pd(fix0,tx);
608 fiy0 = _mm_add_pd(fiy0,ty);
609 fiz0 = _mm_add_pd(fiz0,tz);
610
611 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
612
613 /* Inner loop uses 64 flops */
614 }
615
616 if(jidx<j_index_end)
617 {
618
619 jnrA = jjnr[jidx];
620 j_coord_offsetA = DIM*jnrA;
621
622 /* load j atom coordinates */
623 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
624 &jx0,&jy0,&jz0);
625
626 /* Calculate displacement vector */
627 dx00 = _mm_sub_pd(ix0,jx0);
628 dy00 = _mm_sub_pd(iy0,jy0);
629 dz00 = _mm_sub_pd(iz0,jz0);
630
631 /* Calculate squared distance and things based on it */
632 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
633
634 rinv00 = gmx_mm_invsqrt_pd(rsq00);
635
636 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
637
638 /* Load parameters for j particles */
639 jq0 = _mm_load_sd(charge+jnrA+0);
640 isaj0 = _mm_load_sd(invsqrta+jnrA+0);
641 vdwjidx0A = 2*vdwtype[jnrA+0];
642
643 /**************************
644 * CALCULATE INTERACTIONS *
645 **************************/
646
647 r00 = _mm_mul_pd(rsq00,rinv00);
648
649 /* Compute parameters for interactions between i and j atoms */
650 qq00 = _mm_mul_pd(iq0,jq0);
651 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
652
653 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
654 isaprod = _mm_mul_pd(isai0,isaj0);
655 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
656 gbscale = _mm_mul_pd(isaprod,gbtabscale);
657
658 /* Calculate generalized born table index - this is a separate table from the normal one,
659 * but we use the same procedure by multiplying r with scale and truncating to integer.
660 */
661 rt = _mm_mul_pd(r00,gbscale);
662 gbitab = _mm_cvttpd_epi32(rt);
663 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
664 gbitab = _mm_slli_epi32(gbitab,2);
665
666 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
667 F = _mm_setzero_pd();
668 GMX_MM_TRANSPOSE2_PD(Y,F);
669 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
670 H = _mm_setzero_pd();
671 GMX_MM_TRANSPOSE2_PD(G,H);
672 Heps = _mm_mul_pd(gbeps,H);
673 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
674 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
675 vgb = _mm_mul_pd(gbqqfactor,VV);
676
677 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
678 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
679 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
680 dvdatmp = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
681 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
682 gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
683 velec = _mm_mul_pd(qq00,rinv00);
684 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
685
686 /* LENNARD-JONES DISPERSION/REPULSION */
687
688 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
689 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
690
691 fscal = _mm_add_pd(felec,fvdw);
692
693 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
694
695 /* Calculate temporary vectorial force */
696 tx = _mm_mul_pd(fscal,dx00);
697 ty = _mm_mul_pd(fscal,dy00);
698 tz = _mm_mul_pd(fscal,dz00);
699
700 /* Update vectorial force */
701 fix0 = _mm_add_pd(fix0,tx);
702 fiy0 = _mm_add_pd(fiy0,ty);
703 fiz0 = _mm_add_pd(fiz0,tz);
704
705 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
706
707 /* Inner loop uses 64 flops */
708 }
709
710 /* End of innermost loop */
711
712 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
713 f+i_coord_offset,fshift+i_shift_offset);
714
715 dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
716 gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
717
718 /* Increment number of inner iterations */
719 inneriter += j_index_end - j_index_start;
720
721 /* Outer loop uses 7 flops */
722 }
723
724 /* Increment number of outer iterations */
725 outeriter += nri;
726
727 /* Update outer/inner flops */
728
729 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);
730 }
The ultimate molecular dynamics simulation package