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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_double / nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_sse2_double.c
blob553a777a5fe306bba49d3ac7e055aa39145e039a
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014, 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 "config.h"
39
40 #include <math.h>
41
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "nrnb.h"
46
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_VF_sse2_double
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_VF_sse2_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
66 {
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 */
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real rcutoff_scalar;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 int vdwioffset0;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 int vdwioffset1;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 int vdwioffset2;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwioffset3;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
94 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
95 real *charge;
96 int nvdwtype;
97 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
98 int *vdwtype;
99 real *vdwparam;
100 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
101 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128i vfitab;
103 __m128i ifour = _mm_set1_epi32(4);
104 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
105 real *vftab;
106 __m128d dummy_mask,cutoff_mask;
107 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
108 __m128d one = _mm_set1_pd(1.0);
109 __m128d two = _mm_set1_pd(2.0);
110 x = xx[0];
111 f = ff[0];
112
113 nri = nlist->nri;
114 iinr = nlist->iinr;
115 jindex = nlist->jindex;
116 jjnr = nlist->jjnr;
117 shiftidx = nlist->shift;
118 gid = nlist->gid;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_pd(fr->epsfac);
122 charge = mdatoms->chargeA;
123 nvdwtype = fr->ntype;
124 vdwparam = fr->nbfp;
125 vdwtype = mdatoms->typeA;
126
127 vftab = kernel_data->table_elec->data;
128 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
129
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
133 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
134 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
136
137 /* Avoid stupid compiler warnings */
138 jnrA = jnrB = 0;
139 j_coord_offsetA = 0;
140 j_coord_offsetB = 0;
141
142 outeriter = 0;
143 inneriter = 0;
144
145 /* Start outer loop over neighborlists */
146 for(iidx=0; iidx<nri; iidx++)
147 {
148 /* Load shift vector for this list */
149 i_shift_offset = DIM*shiftidx[iidx];
150
151 /* Load limits for loop over neighbors */
152 j_index_start = jindex[iidx];
153 j_index_end = jindex[iidx+1];
154
155 /* Get outer coordinate index */
156 inr = iinr[iidx];
157 i_coord_offset = DIM*inr;
158
159 /* Load i particle coords and add shift vector */
160 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
161 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
162
163 fix0 = _mm_setzero_pd();
164 fiy0 = _mm_setzero_pd();
165 fiz0 = _mm_setzero_pd();
166 fix1 = _mm_setzero_pd();
167 fiy1 = _mm_setzero_pd();
168 fiz1 = _mm_setzero_pd();
169 fix2 = _mm_setzero_pd();
170 fiy2 = _mm_setzero_pd();
171 fiz2 = _mm_setzero_pd();
172 fix3 = _mm_setzero_pd();
173 fiy3 = _mm_setzero_pd();
174 fiz3 = _mm_setzero_pd();
175
176 /* Reset potential sums */
177 velecsum = _mm_setzero_pd();
178 vvdwsum = _mm_setzero_pd();
179
180 /* Start inner kernel loop */
181 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
182 {
183
184 /* Get j neighbor index, and coordinate index */
185 jnrA = jjnr[jidx];
186 jnrB = jjnr[jidx+1];
187 j_coord_offsetA = DIM*jnrA;
188 j_coord_offsetB = DIM*jnrB;
189
190 /* load j atom coordinates */
191 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
192 &jx0,&jy0,&jz0);
193
194 /* Calculate displacement vector */
195 dx00 = _mm_sub_pd(ix0,jx0);
196 dy00 = _mm_sub_pd(iy0,jy0);
197 dz00 = _mm_sub_pd(iz0,jz0);
198 dx10 = _mm_sub_pd(ix1,jx0);
199 dy10 = _mm_sub_pd(iy1,jy0);
200 dz10 = _mm_sub_pd(iz1,jz0);
201 dx20 = _mm_sub_pd(ix2,jx0);
202 dy20 = _mm_sub_pd(iy2,jy0);
203 dz20 = _mm_sub_pd(iz2,jz0);
204 dx30 = _mm_sub_pd(ix3,jx0);
205 dy30 = _mm_sub_pd(iy3,jy0);
206 dz30 = _mm_sub_pd(iz3,jz0);
207
208 /* Calculate squared distance and things based on it */
209 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
210 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
211 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
212 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
213
214 rinv10 = gmx_mm_invsqrt_pd(rsq10);
215 rinv20 = gmx_mm_invsqrt_pd(rsq20);
216 rinv30 = gmx_mm_invsqrt_pd(rsq30);
217
218 rinvsq00 = gmx_mm_inv_pd(rsq00);
219
220 /* Load parameters for j particles */
221 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
222 vdwjidx0A = 2*vdwtype[jnrA+0];
223 vdwjidx0B = 2*vdwtype[jnrB+0];
224
225 fjx0 = _mm_setzero_pd();
226 fjy0 = _mm_setzero_pd();
227 fjz0 = _mm_setzero_pd();
228
229 /**************************
230 * CALCULATE INTERACTIONS *
231 **************************/
232
233 /* Compute parameters for interactions between i and j atoms */
234 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
235 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
236
237 /* LENNARD-JONES DISPERSION/REPULSION */
238
239 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
240 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
241 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
242 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
243 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
244
245 /* Update potential sum for this i atom from the interaction with this j atom. */
246 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
247
248 fscal = fvdw;
249
250 /* Calculate temporary vectorial force */
251 tx = _mm_mul_pd(fscal,dx00);
252 ty = _mm_mul_pd(fscal,dy00);
253 tz = _mm_mul_pd(fscal,dz00);
254
255 /* Update vectorial force */
256 fix0 = _mm_add_pd(fix0,tx);
257 fiy0 = _mm_add_pd(fiy0,ty);
258 fiz0 = _mm_add_pd(fiz0,tz);
259
260 fjx0 = _mm_add_pd(fjx0,tx);
261 fjy0 = _mm_add_pd(fjy0,ty);
262 fjz0 = _mm_add_pd(fjz0,tz);
263
264 /**************************
265 * CALCULATE INTERACTIONS *
266 **************************/
267
268 r10 = _mm_mul_pd(rsq10,rinv10);
269
270 /* Compute parameters for interactions between i and j atoms */
271 qq10 = _mm_mul_pd(iq1,jq0);
272
273 /* Calculate table index by multiplying r with table scale and truncate to integer */
274 rt = _mm_mul_pd(r10,vftabscale);
275 vfitab = _mm_cvttpd_epi32(rt);
276 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
277 vfitab = _mm_slli_epi32(vfitab,2);
278
279 /* CUBIC SPLINE TABLE ELECTROSTATICS */
280 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
281 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
282 GMX_MM_TRANSPOSE2_PD(Y,F);
283 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
284 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
285 GMX_MM_TRANSPOSE2_PD(G,H);
286 Heps = _mm_mul_pd(vfeps,H);
287 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
288 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
289 velec = _mm_mul_pd(qq10,VV);
290 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
291 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
292
293 /* Update potential sum for this i atom from the interaction with this j atom. */
294 velecsum = _mm_add_pd(velecsum,velec);
295
296 fscal = felec;
297
298 /* Calculate temporary vectorial force */
299 tx = _mm_mul_pd(fscal,dx10);
300 ty = _mm_mul_pd(fscal,dy10);
301 tz = _mm_mul_pd(fscal,dz10);
302
303 /* Update vectorial force */
304 fix1 = _mm_add_pd(fix1,tx);
305 fiy1 = _mm_add_pd(fiy1,ty);
306 fiz1 = _mm_add_pd(fiz1,tz);
307
308 fjx0 = _mm_add_pd(fjx0,tx);
309 fjy0 = _mm_add_pd(fjy0,ty);
310 fjz0 = _mm_add_pd(fjz0,tz);
311
312 /**************************
313 * CALCULATE INTERACTIONS *
314 **************************/
315
316 r20 = _mm_mul_pd(rsq20,rinv20);
317
318 /* Compute parameters for interactions between i and j atoms */
319 qq20 = _mm_mul_pd(iq2,jq0);
320
321 /* Calculate table index by multiplying r with table scale and truncate to integer */
322 rt = _mm_mul_pd(r20,vftabscale);
323 vfitab = _mm_cvttpd_epi32(rt);
324 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
325 vfitab = _mm_slli_epi32(vfitab,2);
326
327 /* CUBIC SPLINE TABLE ELECTROSTATICS */
328 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
329 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
330 GMX_MM_TRANSPOSE2_PD(Y,F);
331 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
332 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
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 velec = _mm_mul_pd(qq20,VV);
338 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
339 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
340
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velecsum = _mm_add_pd(velecsum,velec);
343
344 fscal = felec;
345
346 /* Calculate temporary vectorial force */
347 tx = _mm_mul_pd(fscal,dx20);
348 ty = _mm_mul_pd(fscal,dy20);
349 tz = _mm_mul_pd(fscal,dz20);
350
351 /* Update vectorial force */
352 fix2 = _mm_add_pd(fix2,tx);
353 fiy2 = _mm_add_pd(fiy2,ty);
354 fiz2 = _mm_add_pd(fiz2,tz);
355
356 fjx0 = _mm_add_pd(fjx0,tx);
357 fjy0 = _mm_add_pd(fjy0,ty);
358 fjz0 = _mm_add_pd(fjz0,tz);
359
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
363
364 r30 = _mm_mul_pd(rsq30,rinv30);
365
366 /* Compute parameters for interactions between i and j atoms */
367 qq30 = _mm_mul_pd(iq3,jq0);
368
369 /* Calculate table index by multiplying r with table scale and truncate to integer */
370 rt = _mm_mul_pd(r30,vftabscale);
371 vfitab = _mm_cvttpd_epi32(rt);
372 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
373 vfitab = _mm_slli_epi32(vfitab,2);
374
375 /* CUBIC SPLINE TABLE ELECTROSTATICS */
376 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
377 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
378 GMX_MM_TRANSPOSE2_PD(Y,F);
379 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
380 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
381 GMX_MM_TRANSPOSE2_PD(G,H);
382 Heps = _mm_mul_pd(vfeps,H);
383 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
384 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
385 velec = _mm_mul_pd(qq30,VV);
386 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
387 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
388
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velecsum = _mm_add_pd(velecsum,velec);
391
392 fscal = felec;
393
394 /* Calculate temporary vectorial force */
395 tx = _mm_mul_pd(fscal,dx30);
396 ty = _mm_mul_pd(fscal,dy30);
397 tz = _mm_mul_pd(fscal,dz30);
398
399 /* Update vectorial force */
400 fix3 = _mm_add_pd(fix3,tx);
401 fiy3 = _mm_add_pd(fiy3,ty);
402 fiz3 = _mm_add_pd(fiz3,tz);
403
404 fjx0 = _mm_add_pd(fjx0,tx);
405 fjy0 = _mm_add_pd(fjy0,ty);
406 fjz0 = _mm_add_pd(fjz0,tz);
407
408 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
409
410 /* Inner loop uses 164 flops */
411 }
412
413 if(jidx<j_index_end)
414 {
415
416 jnrA = jjnr[jidx];
417 j_coord_offsetA = DIM*jnrA;
418
419 /* load j atom coordinates */
420 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
421 &jx0,&jy0,&jz0);
422
423 /* Calculate displacement vector */
424 dx00 = _mm_sub_pd(ix0,jx0);
425 dy00 = _mm_sub_pd(iy0,jy0);
426 dz00 = _mm_sub_pd(iz0,jz0);
427 dx10 = _mm_sub_pd(ix1,jx0);
428 dy10 = _mm_sub_pd(iy1,jy0);
429 dz10 = _mm_sub_pd(iz1,jz0);
430 dx20 = _mm_sub_pd(ix2,jx0);
431 dy20 = _mm_sub_pd(iy2,jy0);
432 dz20 = _mm_sub_pd(iz2,jz0);
433 dx30 = _mm_sub_pd(ix3,jx0);
434 dy30 = _mm_sub_pd(iy3,jy0);
435 dz30 = _mm_sub_pd(iz3,jz0);
436
437 /* Calculate squared distance and things based on it */
438 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
439 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
440 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
441 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
442
443 rinv10 = gmx_mm_invsqrt_pd(rsq10);
444 rinv20 = gmx_mm_invsqrt_pd(rsq20);
445 rinv30 = gmx_mm_invsqrt_pd(rsq30);
446
447 rinvsq00 = gmx_mm_inv_pd(rsq00);
448
449 /* Load parameters for j particles */
450 jq0 = _mm_load_sd(charge+jnrA+0);
451 vdwjidx0A = 2*vdwtype[jnrA+0];
452
453 fjx0 = _mm_setzero_pd();
454 fjy0 = _mm_setzero_pd();
455 fjz0 = _mm_setzero_pd();
456
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
460
461 /* Compute parameters for interactions between i and j atoms */
462 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
463
464 /* LENNARD-JONES DISPERSION/REPULSION */
465
466 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
467 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
468 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
469 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
470 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
471
472 /* Update potential sum for this i atom from the interaction with this j atom. */
473 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
474 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
475
476 fscal = fvdw;
477
478 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
479
480 /* Calculate temporary vectorial force */
481 tx = _mm_mul_pd(fscal,dx00);
482 ty = _mm_mul_pd(fscal,dy00);
483 tz = _mm_mul_pd(fscal,dz00);
484
485 /* Update vectorial force */
486 fix0 = _mm_add_pd(fix0,tx);
487 fiy0 = _mm_add_pd(fiy0,ty);
488 fiz0 = _mm_add_pd(fiz0,tz);
489
490 fjx0 = _mm_add_pd(fjx0,tx);
491 fjy0 = _mm_add_pd(fjy0,ty);
492 fjz0 = _mm_add_pd(fjz0,tz);
493
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
497
498 r10 = _mm_mul_pd(rsq10,rinv10);
499
500 /* Compute parameters for interactions between i and j atoms */
501 qq10 = _mm_mul_pd(iq1,jq0);
502
503 /* Calculate table index by multiplying r with table scale and truncate to integer */
504 rt = _mm_mul_pd(r10,vftabscale);
505 vfitab = _mm_cvttpd_epi32(rt);
506 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
507 vfitab = _mm_slli_epi32(vfitab,2);
508
509 /* CUBIC SPLINE TABLE ELECTROSTATICS */
510 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
511 F = _mm_setzero_pd();
512 GMX_MM_TRANSPOSE2_PD(Y,F);
513 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
514 H = _mm_setzero_pd();
515 GMX_MM_TRANSPOSE2_PD(G,H);
516 Heps = _mm_mul_pd(vfeps,H);
517 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
518 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
519 velec = _mm_mul_pd(qq10,VV);
520 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
521 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
522
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
525 velecsum = _mm_add_pd(velecsum,velec);
526
527 fscal = felec;
528
529 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
530
531 /* Calculate temporary vectorial force */
532 tx = _mm_mul_pd(fscal,dx10);
533 ty = _mm_mul_pd(fscal,dy10);
534 tz = _mm_mul_pd(fscal,dz10);
535
536 /* Update vectorial force */
537 fix1 = _mm_add_pd(fix1,tx);
538 fiy1 = _mm_add_pd(fiy1,ty);
539 fiz1 = _mm_add_pd(fiz1,tz);
540
541 fjx0 = _mm_add_pd(fjx0,tx);
542 fjy0 = _mm_add_pd(fjy0,ty);
543 fjz0 = _mm_add_pd(fjz0,tz);
544
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
548
549 r20 = _mm_mul_pd(rsq20,rinv20);
550
551 /* Compute parameters for interactions between i and j atoms */
552 qq20 = _mm_mul_pd(iq2,jq0);
553
554 /* Calculate table index by multiplying r with table scale and truncate to integer */
555 rt = _mm_mul_pd(r20,vftabscale);
556 vfitab = _mm_cvttpd_epi32(rt);
557 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
558 vfitab = _mm_slli_epi32(vfitab,2);
559
560 /* CUBIC SPLINE TABLE ELECTROSTATICS */
561 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
562 F = _mm_setzero_pd();
563 GMX_MM_TRANSPOSE2_PD(Y,F);
564 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
565 H = _mm_setzero_pd();
566 GMX_MM_TRANSPOSE2_PD(G,H);
567 Heps = _mm_mul_pd(vfeps,H);
568 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
569 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
570 velec = _mm_mul_pd(qq20,VV);
571 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
572 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
573
574 /* Update potential sum for this i atom from the interaction with this j atom. */
575 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
576 velecsum = _mm_add_pd(velecsum,velec);
577
578 fscal = felec;
579
580 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
581
582 /* Calculate temporary vectorial force */
583 tx = _mm_mul_pd(fscal,dx20);
584 ty = _mm_mul_pd(fscal,dy20);
585 tz = _mm_mul_pd(fscal,dz20);
586
587 /* Update vectorial force */
588 fix2 = _mm_add_pd(fix2,tx);
589 fiy2 = _mm_add_pd(fiy2,ty);
590 fiz2 = _mm_add_pd(fiz2,tz);
591
592 fjx0 = _mm_add_pd(fjx0,tx);
593 fjy0 = _mm_add_pd(fjy0,ty);
594 fjz0 = _mm_add_pd(fjz0,tz);
595
596 /**************************
597 * CALCULATE INTERACTIONS *
598 **************************/
599
600 r30 = _mm_mul_pd(rsq30,rinv30);
601
602 /* Compute parameters for interactions between i and j atoms */
603 qq30 = _mm_mul_pd(iq3,jq0);
604
605 /* Calculate table index by multiplying r with table scale and truncate to integer */
606 rt = _mm_mul_pd(r30,vftabscale);
607 vfitab = _mm_cvttpd_epi32(rt);
608 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
609 vfitab = _mm_slli_epi32(vfitab,2);
610
611 /* CUBIC SPLINE TABLE ELECTROSTATICS */
612 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
613 F = _mm_setzero_pd();
614 GMX_MM_TRANSPOSE2_PD(Y,F);
615 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
616 H = _mm_setzero_pd();
617 GMX_MM_TRANSPOSE2_PD(G,H);
618 Heps = _mm_mul_pd(vfeps,H);
619 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
620 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
621 velec = _mm_mul_pd(qq30,VV);
622 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
623 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
624
625 /* Update potential sum for this i atom from the interaction with this j atom. */
626 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
627 velecsum = _mm_add_pd(velecsum,velec);
628
629 fscal = felec;
630
631 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
632
633 /* Calculate temporary vectorial force */
634 tx = _mm_mul_pd(fscal,dx30);
635 ty = _mm_mul_pd(fscal,dy30);
636 tz = _mm_mul_pd(fscal,dz30);
637
638 /* Update vectorial force */
639 fix3 = _mm_add_pd(fix3,tx);
640 fiy3 = _mm_add_pd(fiy3,ty);
641 fiz3 = _mm_add_pd(fiz3,tz);
642
643 fjx0 = _mm_add_pd(fjx0,tx);
644 fjy0 = _mm_add_pd(fjy0,ty);
645 fjz0 = _mm_add_pd(fjz0,tz);
646
647 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
648
649 /* Inner loop uses 164 flops */
650 }
651
652 /* End of innermost loop */
653
654 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
655 f+i_coord_offset,fshift+i_shift_offset);
656
657 ggid = gid[iidx];
658 /* Update potential energies */
659 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
660 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
661
662 /* Increment number of inner iterations */
663 inneriter += j_index_end - j_index_start;
664
665 /* Outer loop uses 26 flops */
666 }
667
668 /* Increment number of outer iterations */
669 outeriter += nri;
670
671 /* Update outer/inner flops */
672
673 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*164);
674 }
675 /*
676 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_sse2_double
677 * Electrostatics interaction: CubicSplineTable
678 * VdW interaction: LennardJones
679 * Geometry: Water4-Particle
680 * Calculate force/pot: Force
681 */
682 void
683 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_sse2_double
684 (t_nblist * gmx_restrict nlist,
685 rvec * gmx_restrict xx,
686 rvec * gmx_restrict ff,
687 t_forcerec * gmx_restrict fr,
688 t_mdatoms * gmx_restrict mdatoms,
689 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
690 t_nrnb * gmx_restrict nrnb)
691 {
692 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
693 * just 0 for non-waters.
694 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
695 * jnr indices corresponding to data put in the four positions in the SIMD register.
696 */
697 int i_shift_offset,i_coord_offset,outeriter,inneriter;
698 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
699 int jnrA,jnrB;
700 int j_coord_offsetA,j_coord_offsetB;
701 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
702 real rcutoff_scalar;
703 real *shiftvec,*fshift,*x,*f;
704 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
705 int vdwioffset0;
706 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
707 int vdwioffset1;
708 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
709 int vdwioffset2;
710 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
711 int vdwioffset3;
712 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
713 int vdwjidx0A,vdwjidx0B;
714 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
715 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
716 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
717 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
718 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
719 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
720 real *charge;
721 int nvdwtype;
722 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
723 int *vdwtype;
724 real *vdwparam;
725 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
726 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
727 __m128i vfitab;
728 __m128i ifour = _mm_set1_epi32(4);
729 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
730 real *vftab;
731 __m128d dummy_mask,cutoff_mask;
732 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
733 __m128d one = _mm_set1_pd(1.0);
734 __m128d two = _mm_set1_pd(2.0);
735 x = xx[0];
736 f = ff[0];
737
738 nri = nlist->nri;
739 iinr = nlist->iinr;
740 jindex = nlist->jindex;
741 jjnr = nlist->jjnr;
742 shiftidx = nlist->shift;
743 gid = nlist->gid;
744 shiftvec = fr->shift_vec[0];
745 fshift = fr->fshift[0];
746 facel = _mm_set1_pd(fr->epsfac);
747 charge = mdatoms->chargeA;
748 nvdwtype = fr->ntype;
749 vdwparam = fr->nbfp;
750 vdwtype = mdatoms->typeA;
751
752 vftab = kernel_data->table_elec->data;
753 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
754
755 /* Setup water-specific parameters */
756 inr = nlist->iinr[0];
757 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
758 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
759 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
760 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
761
762 /* Avoid stupid compiler warnings */
763 jnrA = jnrB = 0;
764 j_coord_offsetA = 0;
765 j_coord_offsetB = 0;
766
767 outeriter = 0;
768 inneriter = 0;
769
770 /* Start outer loop over neighborlists */
771 for(iidx=0; iidx<nri; iidx++)
772 {
773 /* Load shift vector for this list */
774 i_shift_offset = DIM*shiftidx[iidx];
775
776 /* Load limits for loop over neighbors */
777 j_index_start = jindex[iidx];
778 j_index_end = jindex[iidx+1];
779
780 /* Get outer coordinate index */
781 inr = iinr[iidx];
782 i_coord_offset = DIM*inr;
783
784 /* Load i particle coords and add shift vector */
785 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
786 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
787
788 fix0 = _mm_setzero_pd();
789 fiy0 = _mm_setzero_pd();
790 fiz0 = _mm_setzero_pd();
791 fix1 = _mm_setzero_pd();
792 fiy1 = _mm_setzero_pd();
793 fiz1 = _mm_setzero_pd();
794 fix2 = _mm_setzero_pd();
795 fiy2 = _mm_setzero_pd();
796 fiz2 = _mm_setzero_pd();
797 fix3 = _mm_setzero_pd();
798 fiy3 = _mm_setzero_pd();
799 fiz3 = _mm_setzero_pd();
800
801 /* Start inner kernel loop */
802 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
803 {
804
805 /* Get j neighbor index, and coordinate index */
806 jnrA = jjnr[jidx];
807 jnrB = jjnr[jidx+1];
808 j_coord_offsetA = DIM*jnrA;
809 j_coord_offsetB = DIM*jnrB;
810
811 /* load j atom coordinates */
812 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
813 &jx0,&jy0,&jz0);
814
815 /* Calculate displacement vector */
816 dx00 = _mm_sub_pd(ix0,jx0);
817 dy00 = _mm_sub_pd(iy0,jy0);
818 dz00 = _mm_sub_pd(iz0,jz0);
819 dx10 = _mm_sub_pd(ix1,jx0);
820 dy10 = _mm_sub_pd(iy1,jy0);
821 dz10 = _mm_sub_pd(iz1,jz0);
822 dx20 = _mm_sub_pd(ix2,jx0);
823 dy20 = _mm_sub_pd(iy2,jy0);
824 dz20 = _mm_sub_pd(iz2,jz0);
825 dx30 = _mm_sub_pd(ix3,jx0);
826 dy30 = _mm_sub_pd(iy3,jy0);
827 dz30 = _mm_sub_pd(iz3,jz0);
828
829 /* Calculate squared distance and things based on it */
830 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
831 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
832 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
833 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
834
835 rinv10 = gmx_mm_invsqrt_pd(rsq10);
836 rinv20 = gmx_mm_invsqrt_pd(rsq20);
837 rinv30 = gmx_mm_invsqrt_pd(rsq30);
838
839 rinvsq00 = gmx_mm_inv_pd(rsq00);
840
841 /* Load parameters for j particles */
842 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
843 vdwjidx0A = 2*vdwtype[jnrA+0];
844 vdwjidx0B = 2*vdwtype[jnrB+0];
845
846 fjx0 = _mm_setzero_pd();
847 fjy0 = _mm_setzero_pd();
848 fjz0 = _mm_setzero_pd();
849
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
853
854 /* Compute parameters for interactions between i and j atoms */
855 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
856 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
857
858 /* LENNARD-JONES DISPERSION/REPULSION */
859
860 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
861 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
862
863 fscal = fvdw;
864
865 /* Calculate temporary vectorial force */
866 tx = _mm_mul_pd(fscal,dx00);
867 ty = _mm_mul_pd(fscal,dy00);
868 tz = _mm_mul_pd(fscal,dz00);
869
870 /* Update vectorial force */
871 fix0 = _mm_add_pd(fix0,tx);
872 fiy0 = _mm_add_pd(fiy0,ty);
873 fiz0 = _mm_add_pd(fiz0,tz);
874
875 fjx0 = _mm_add_pd(fjx0,tx);
876 fjy0 = _mm_add_pd(fjy0,ty);
877 fjz0 = _mm_add_pd(fjz0,tz);
878
879 /**************************
880 * CALCULATE INTERACTIONS *
881 **************************/
882
883 r10 = _mm_mul_pd(rsq10,rinv10);
884
885 /* Compute parameters for interactions between i and j atoms */
886 qq10 = _mm_mul_pd(iq1,jq0);
887
888 /* Calculate table index by multiplying r with table scale and truncate to integer */
889 rt = _mm_mul_pd(r10,vftabscale);
890 vfitab = _mm_cvttpd_epi32(rt);
891 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
892 vfitab = _mm_slli_epi32(vfitab,2);
893
894 /* CUBIC SPLINE TABLE ELECTROSTATICS */
895 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
896 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
897 GMX_MM_TRANSPOSE2_PD(Y,F);
898 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
899 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
900 GMX_MM_TRANSPOSE2_PD(G,H);
901 Heps = _mm_mul_pd(vfeps,H);
902 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
903 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
904 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
905
906 fscal = felec;
907
908 /* Calculate temporary vectorial force */
909 tx = _mm_mul_pd(fscal,dx10);
910 ty = _mm_mul_pd(fscal,dy10);
911 tz = _mm_mul_pd(fscal,dz10);
912
913 /* Update vectorial force */
914 fix1 = _mm_add_pd(fix1,tx);
915 fiy1 = _mm_add_pd(fiy1,ty);
916 fiz1 = _mm_add_pd(fiz1,tz);
917
918 fjx0 = _mm_add_pd(fjx0,tx);
919 fjy0 = _mm_add_pd(fjy0,ty);
920 fjz0 = _mm_add_pd(fjz0,tz);
921
922 /**************************
923 * CALCULATE INTERACTIONS *
924 **************************/
925
926 r20 = _mm_mul_pd(rsq20,rinv20);
927
928 /* Compute parameters for interactions between i and j atoms */
929 qq20 = _mm_mul_pd(iq2,jq0);
930
931 /* Calculate table index by multiplying r with table scale and truncate to integer */
932 rt = _mm_mul_pd(r20,vftabscale);
933 vfitab = _mm_cvttpd_epi32(rt);
934 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
935 vfitab = _mm_slli_epi32(vfitab,2);
936
937 /* CUBIC SPLINE TABLE ELECTROSTATICS */
938 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
939 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
940 GMX_MM_TRANSPOSE2_PD(Y,F);
941 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
942 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
943 GMX_MM_TRANSPOSE2_PD(G,H);
944 Heps = _mm_mul_pd(vfeps,H);
945 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
946 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
947 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
948
949 fscal = felec;
950
951 /* Calculate temporary vectorial force */
952 tx = _mm_mul_pd(fscal,dx20);
953 ty = _mm_mul_pd(fscal,dy20);
954 tz = _mm_mul_pd(fscal,dz20);
955
956 /* Update vectorial force */
957 fix2 = _mm_add_pd(fix2,tx);
958 fiy2 = _mm_add_pd(fiy2,ty);
959 fiz2 = _mm_add_pd(fiz2,tz);
960
961 fjx0 = _mm_add_pd(fjx0,tx);
962 fjy0 = _mm_add_pd(fjy0,ty);
963 fjz0 = _mm_add_pd(fjz0,tz);
964
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
968
969 r30 = _mm_mul_pd(rsq30,rinv30);
970
971 /* Compute parameters for interactions between i and j atoms */
972 qq30 = _mm_mul_pd(iq3,jq0);
973
974 /* Calculate table index by multiplying r with table scale and truncate to integer */
975 rt = _mm_mul_pd(r30,vftabscale);
976 vfitab = _mm_cvttpd_epi32(rt);
977 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
978 vfitab = _mm_slli_epi32(vfitab,2);
979
980 /* CUBIC SPLINE TABLE ELECTROSTATICS */
981 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
982 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
983 GMX_MM_TRANSPOSE2_PD(Y,F);
984 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
985 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
986 GMX_MM_TRANSPOSE2_PD(G,H);
987 Heps = _mm_mul_pd(vfeps,H);
988 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
989 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
990 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
991
992 fscal = felec;
993
994 /* Calculate temporary vectorial force */
995 tx = _mm_mul_pd(fscal,dx30);
996 ty = _mm_mul_pd(fscal,dy30);
997 tz = _mm_mul_pd(fscal,dz30);
998
999 /* Update vectorial force */
1000 fix3 = _mm_add_pd(fix3,tx);
1001 fiy3 = _mm_add_pd(fiy3,ty);
1002 fiz3 = _mm_add_pd(fiz3,tz);
1003
1004 fjx0 = _mm_add_pd(fjx0,tx);
1005 fjy0 = _mm_add_pd(fjy0,ty);
1006 fjz0 = _mm_add_pd(fjz0,tz);
1007
1008 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1009
1010 /* Inner loop uses 147 flops */
1011 }
1012
1013 if(jidx<j_index_end)
1014 {
1015
1016 jnrA = jjnr[jidx];
1017 j_coord_offsetA = DIM*jnrA;
1018
1019 /* load j atom coordinates */
1020 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1021 &jx0,&jy0,&jz0);
1022
1023 /* Calculate displacement vector */
1024 dx00 = _mm_sub_pd(ix0,jx0);
1025 dy00 = _mm_sub_pd(iy0,jy0);
1026 dz00 = _mm_sub_pd(iz0,jz0);
1027 dx10 = _mm_sub_pd(ix1,jx0);
1028 dy10 = _mm_sub_pd(iy1,jy0);
1029 dz10 = _mm_sub_pd(iz1,jz0);
1030 dx20 = _mm_sub_pd(ix2,jx0);
1031 dy20 = _mm_sub_pd(iy2,jy0);
1032 dz20 = _mm_sub_pd(iz2,jz0);
1033 dx30 = _mm_sub_pd(ix3,jx0);
1034 dy30 = _mm_sub_pd(iy3,jy0);
1035 dz30 = _mm_sub_pd(iz3,jz0);
1036
1037 /* Calculate squared distance and things based on it */
1038 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1039 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1040 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1041 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1042
1043 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1044 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1045 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1046
1047 rinvsq00 = gmx_mm_inv_pd(rsq00);
1048
1049 /* Load parameters for j particles */
1050 jq0 = _mm_load_sd(charge+jnrA+0);
1051 vdwjidx0A = 2*vdwtype[jnrA+0];
1052
1053 fjx0 = _mm_setzero_pd();
1054 fjy0 = _mm_setzero_pd();
1055 fjz0 = _mm_setzero_pd();
1056
1057 /**************************
1058 * CALCULATE INTERACTIONS *
1059 **************************/
1060
1061 /* Compute parameters for interactions between i and j atoms */
1062 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1063
1064 /* LENNARD-JONES DISPERSION/REPULSION */
1065
1066 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1067 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1068
1069 fscal = fvdw;
1070
1071 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1072
1073 /* Calculate temporary vectorial force */
1074 tx = _mm_mul_pd(fscal,dx00);
1075 ty = _mm_mul_pd(fscal,dy00);
1076 tz = _mm_mul_pd(fscal,dz00);
1077
1078 /* Update vectorial force */
1079 fix0 = _mm_add_pd(fix0,tx);
1080 fiy0 = _mm_add_pd(fiy0,ty);
1081 fiz0 = _mm_add_pd(fiz0,tz);
1082
1083 fjx0 = _mm_add_pd(fjx0,tx);
1084 fjy0 = _mm_add_pd(fjy0,ty);
1085 fjz0 = _mm_add_pd(fjz0,tz);
1086
1087 /**************************
1088 * CALCULATE INTERACTIONS *
1089 **************************/
1090
1091 r10 = _mm_mul_pd(rsq10,rinv10);
1092
1093 /* Compute parameters for interactions between i and j atoms */
1094 qq10 = _mm_mul_pd(iq1,jq0);
1095
1096 /* Calculate table index by multiplying r with table scale and truncate to integer */
1097 rt = _mm_mul_pd(r10,vftabscale);
1098 vfitab = _mm_cvttpd_epi32(rt);
1099 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1100 vfitab = _mm_slli_epi32(vfitab,2);
1101
1102 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1103 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1104 F = _mm_setzero_pd();
1105 GMX_MM_TRANSPOSE2_PD(Y,F);
1106 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1107 H = _mm_setzero_pd();
1108 GMX_MM_TRANSPOSE2_PD(G,H);
1109 Heps = _mm_mul_pd(vfeps,H);
1110 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1111 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1112 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1113
1114 fscal = felec;
1115
1116 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1117
1118 /* Calculate temporary vectorial force */
1119 tx = _mm_mul_pd(fscal,dx10);
1120 ty = _mm_mul_pd(fscal,dy10);
1121 tz = _mm_mul_pd(fscal,dz10);
1122
1123 /* Update vectorial force */
1124 fix1 = _mm_add_pd(fix1,tx);
1125 fiy1 = _mm_add_pd(fiy1,ty);
1126 fiz1 = _mm_add_pd(fiz1,tz);
1127
1128 fjx0 = _mm_add_pd(fjx0,tx);
1129 fjy0 = _mm_add_pd(fjy0,ty);
1130 fjz0 = _mm_add_pd(fjz0,tz);
1131
1132 /**************************
1133 * CALCULATE INTERACTIONS *
1134 **************************/
1135
1136 r20 = _mm_mul_pd(rsq20,rinv20);
1137
1138 /* Compute parameters for interactions between i and j atoms */
1139 qq20 = _mm_mul_pd(iq2,jq0);
1140
1141 /* Calculate table index by multiplying r with table scale and truncate to integer */
1142 rt = _mm_mul_pd(r20,vftabscale);
1143 vfitab = _mm_cvttpd_epi32(rt);
1144 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1145 vfitab = _mm_slli_epi32(vfitab,2);
1146
1147 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1148 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1149 F = _mm_setzero_pd();
1150 GMX_MM_TRANSPOSE2_PD(Y,F);
1151 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1152 H = _mm_setzero_pd();
1153 GMX_MM_TRANSPOSE2_PD(G,H);
1154 Heps = _mm_mul_pd(vfeps,H);
1155 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1156 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1157 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1158
1159 fscal = felec;
1160
1161 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1162
1163 /* Calculate temporary vectorial force */
1164 tx = _mm_mul_pd(fscal,dx20);
1165 ty = _mm_mul_pd(fscal,dy20);
1166 tz = _mm_mul_pd(fscal,dz20);
1167
1168 /* Update vectorial force */
1169 fix2 = _mm_add_pd(fix2,tx);
1170 fiy2 = _mm_add_pd(fiy2,ty);
1171 fiz2 = _mm_add_pd(fiz2,tz);
1172
1173 fjx0 = _mm_add_pd(fjx0,tx);
1174 fjy0 = _mm_add_pd(fjy0,ty);
1175 fjz0 = _mm_add_pd(fjz0,tz);
1176
1177 /**************************
1178 * CALCULATE INTERACTIONS *
1179 **************************/
1180
1181 r30 = _mm_mul_pd(rsq30,rinv30);
1182
1183 /* Compute parameters for interactions between i and j atoms */
1184 qq30 = _mm_mul_pd(iq3,jq0);
1185
1186 /* Calculate table index by multiplying r with table scale and truncate to integer */
1187 rt = _mm_mul_pd(r30,vftabscale);
1188 vfitab = _mm_cvttpd_epi32(rt);
1189 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1190 vfitab = _mm_slli_epi32(vfitab,2);
1191
1192 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1193 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1194 F = _mm_setzero_pd();
1195 GMX_MM_TRANSPOSE2_PD(Y,F);
1196 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1197 H = _mm_setzero_pd();
1198 GMX_MM_TRANSPOSE2_PD(G,H);
1199 Heps = _mm_mul_pd(vfeps,H);
1200 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1201 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1202 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
1203
1204 fscal = felec;
1205
1206 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1207
1208 /* Calculate temporary vectorial force */
1209 tx = _mm_mul_pd(fscal,dx30);
1210 ty = _mm_mul_pd(fscal,dy30);
1211 tz = _mm_mul_pd(fscal,dz30);
1212
1213 /* Update vectorial force */
1214 fix3 = _mm_add_pd(fix3,tx);
1215 fiy3 = _mm_add_pd(fiy3,ty);
1216 fiz3 = _mm_add_pd(fiz3,tz);
1217
1218 fjx0 = _mm_add_pd(fjx0,tx);
1219 fjy0 = _mm_add_pd(fjy0,ty);
1220 fjz0 = _mm_add_pd(fjz0,tz);
1221
1222 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1223
1224 /* Inner loop uses 147 flops */
1225 }
1226
1227 /* End of innermost loop */
1228
1229 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1230 f+i_coord_offset,fshift+i_shift_offset);
1231
1232 /* Increment number of inner iterations */
1233 inneriter += j_index_end - j_index_start;
1234
1235 /* Outer loop uses 24 flops */
1236 }
1237
1238 /* Increment number of outer iterations */
1239 outeriter += nri;
1240
1241 /* Update outer/inner flops */
1242
1243 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*147);
1244 }
The ultimate molecular dynamics simulation package