?  search:
summary | log | graphiclog1 | graphiclog2 | commit | commitdiff | tree | refs | edit | fork
blame | history | raw | HEAD
Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse4_1_double / nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_sse4_1_double.c
blobf0e7a2414b3b2e65444670ad59f1340ce34ca355
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 sse4_1_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_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_sse4_1_double
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_sse4_1_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 vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
102 real *charge;
103 int nvdwtype;
104 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
105 int *vdwtype;
106 real *vdwparam;
107 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
108 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
109 __m128i vfitab;
110 __m128i ifour = _mm_set1_epi32(4);
111 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
112 real *vftab;
113 __m128d dummy_mask,cutoff_mask;
114 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
115 __m128d one = _mm_set1_pd(1.0);
116 __m128d two = _mm_set1_pd(2.0);
117 x = xx[0];
118 f = ff[0];
119
120 nri = nlist->nri;
121 iinr = nlist->iinr;
122 jindex = nlist->jindex;
123 jjnr = nlist->jjnr;
124 shiftidx = nlist->shift;
125 gid = nlist->gid;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm_set1_pd(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
131 vdwparam = fr->nbfp;
132 vdwtype = mdatoms->typeA;
133
134 vftab = kernel_data->table_elec->data;
135 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
136
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[0];
139 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
140 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
141 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
142 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
143
144 jq0 = _mm_set1_pd(charge[inr+0]);
145 jq1 = _mm_set1_pd(charge[inr+1]);
146 jq2 = _mm_set1_pd(charge[inr+2]);
147 vdwjidx0A = 2*vdwtype[inr+0];
148 qq00 = _mm_mul_pd(iq0,jq0);
149 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
150 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
151 qq01 = _mm_mul_pd(iq0,jq1);
152 qq02 = _mm_mul_pd(iq0,jq2);
153 qq10 = _mm_mul_pd(iq1,jq0);
154 qq11 = _mm_mul_pd(iq1,jq1);
155 qq12 = _mm_mul_pd(iq1,jq2);
156 qq20 = _mm_mul_pd(iq2,jq0);
157 qq21 = _mm_mul_pd(iq2,jq1);
158 qq22 = _mm_mul_pd(iq2,jq2);
159
160 /* Avoid stupid compiler warnings */
161 jnrA = jnrB = 0;
162 j_coord_offsetA = 0;
163 j_coord_offsetB = 0;
164
165 outeriter = 0;
166 inneriter = 0;
167
168 /* Start outer loop over neighborlists */
169 for(iidx=0; iidx<nri; iidx++)
170 {
171 /* Load shift vector for this list */
172 i_shift_offset = DIM*shiftidx[iidx];
173
174 /* Load limits for loop over neighbors */
175 j_index_start = jindex[iidx];
176 j_index_end = jindex[iidx+1];
177
178 /* Get outer coordinate index */
179 inr = iinr[iidx];
180 i_coord_offset = DIM*inr;
181
182 /* Load i particle coords and add shift vector */
183 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
184 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
185
186 fix0 = _mm_setzero_pd();
187 fiy0 = _mm_setzero_pd();
188 fiz0 = _mm_setzero_pd();
189 fix1 = _mm_setzero_pd();
190 fiy1 = _mm_setzero_pd();
191 fiz1 = _mm_setzero_pd();
192 fix2 = _mm_setzero_pd();
193 fiy2 = _mm_setzero_pd();
194 fiz2 = _mm_setzero_pd();
195
196 /* Reset potential sums */
197 velecsum = _mm_setzero_pd();
198 vvdwsum = _mm_setzero_pd();
199
200 /* Start inner kernel loop */
201 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
202 {
203
204 /* Get j neighbor index, and coordinate index */
205 jnrA = jjnr[jidx];
206 jnrB = jjnr[jidx+1];
207 j_coord_offsetA = DIM*jnrA;
208 j_coord_offsetB = DIM*jnrB;
209
210 /* load j atom coordinates */
211 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
212 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
213
214 /* Calculate displacement vector */
215 dx00 = _mm_sub_pd(ix0,jx0);
216 dy00 = _mm_sub_pd(iy0,jy0);
217 dz00 = _mm_sub_pd(iz0,jz0);
218 dx01 = _mm_sub_pd(ix0,jx1);
219 dy01 = _mm_sub_pd(iy0,jy1);
220 dz01 = _mm_sub_pd(iz0,jz1);
221 dx02 = _mm_sub_pd(ix0,jx2);
222 dy02 = _mm_sub_pd(iy0,jy2);
223 dz02 = _mm_sub_pd(iz0,jz2);
224 dx10 = _mm_sub_pd(ix1,jx0);
225 dy10 = _mm_sub_pd(iy1,jy0);
226 dz10 = _mm_sub_pd(iz1,jz0);
227 dx11 = _mm_sub_pd(ix1,jx1);
228 dy11 = _mm_sub_pd(iy1,jy1);
229 dz11 = _mm_sub_pd(iz1,jz1);
230 dx12 = _mm_sub_pd(ix1,jx2);
231 dy12 = _mm_sub_pd(iy1,jy2);
232 dz12 = _mm_sub_pd(iz1,jz2);
233 dx20 = _mm_sub_pd(ix2,jx0);
234 dy20 = _mm_sub_pd(iy2,jy0);
235 dz20 = _mm_sub_pd(iz2,jz0);
236 dx21 = _mm_sub_pd(ix2,jx1);
237 dy21 = _mm_sub_pd(iy2,jy1);
238 dz21 = _mm_sub_pd(iz2,jz1);
239 dx22 = _mm_sub_pd(ix2,jx2);
240 dy22 = _mm_sub_pd(iy2,jy2);
241 dz22 = _mm_sub_pd(iz2,jz2);
242
243 /* Calculate squared distance and things based on it */
244 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
245 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
246 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
247 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
248 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
249 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
250 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
251 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
252 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
253
254 rinv00 = gmx_mm_invsqrt_pd(rsq00);
255 rinv01 = gmx_mm_invsqrt_pd(rsq01);
256 rinv02 = gmx_mm_invsqrt_pd(rsq02);
257 rinv10 = gmx_mm_invsqrt_pd(rsq10);
258 rinv11 = gmx_mm_invsqrt_pd(rsq11);
259 rinv12 = gmx_mm_invsqrt_pd(rsq12);
260 rinv20 = gmx_mm_invsqrt_pd(rsq20);
261 rinv21 = gmx_mm_invsqrt_pd(rsq21);
262 rinv22 = gmx_mm_invsqrt_pd(rsq22);
263
264 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
265
266 fjx0 = _mm_setzero_pd();
267 fjy0 = _mm_setzero_pd();
268 fjz0 = _mm_setzero_pd();
269 fjx1 = _mm_setzero_pd();
270 fjy1 = _mm_setzero_pd();
271 fjz1 = _mm_setzero_pd();
272 fjx2 = _mm_setzero_pd();
273 fjy2 = _mm_setzero_pd();
274 fjz2 = _mm_setzero_pd();
275
276 /**************************
277 * CALCULATE INTERACTIONS *
278 **************************/
279
280 r00 = _mm_mul_pd(rsq00,rinv00);
281
282 /* Calculate table index by multiplying r with table scale and truncate to integer */
283 rt = _mm_mul_pd(r00,vftabscale);
284 vfitab = _mm_cvttpd_epi32(rt);
285 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
286 vfitab = _mm_slli_epi32(vfitab,2);
287
288 /* CUBIC SPLINE TABLE ELECTROSTATICS */
289 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
290 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
291 GMX_MM_TRANSPOSE2_PD(Y,F);
292 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
293 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
294 GMX_MM_TRANSPOSE2_PD(G,H);
295 Heps = _mm_mul_pd(vfeps,H);
296 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
297 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
298 velec = _mm_mul_pd(qq00,VV);
299 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
300 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
301
302 /* LENNARD-JONES DISPERSION/REPULSION */
303
304 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
305 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
306 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
307 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
308 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
309
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velecsum = _mm_add_pd(velecsum,velec);
312 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
313
314 fscal = _mm_add_pd(felec,fvdw);
315
316 /* Calculate temporary vectorial force */
317 tx = _mm_mul_pd(fscal,dx00);
318 ty = _mm_mul_pd(fscal,dy00);
319 tz = _mm_mul_pd(fscal,dz00);
320
321 /* Update vectorial force */
322 fix0 = _mm_add_pd(fix0,tx);
323 fiy0 = _mm_add_pd(fiy0,ty);
324 fiz0 = _mm_add_pd(fiz0,tz);
325
326 fjx0 = _mm_add_pd(fjx0,tx);
327 fjy0 = _mm_add_pd(fjy0,ty);
328 fjz0 = _mm_add_pd(fjz0,tz);
329
330 /**************************
331 * CALCULATE INTERACTIONS *
332 **************************/
333
334 r01 = _mm_mul_pd(rsq01,rinv01);
335
336 /* Calculate table index by multiplying r with table scale and truncate to integer */
337 rt = _mm_mul_pd(r01,vftabscale);
338 vfitab = _mm_cvttpd_epi32(rt);
339 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
340 vfitab = _mm_slli_epi32(vfitab,2);
341
342 /* CUBIC SPLINE TABLE ELECTROSTATICS */
343 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
344 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
345 GMX_MM_TRANSPOSE2_PD(Y,F);
346 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
347 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
348 GMX_MM_TRANSPOSE2_PD(G,H);
349 Heps = _mm_mul_pd(vfeps,H);
350 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
351 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
352 velec = _mm_mul_pd(qq01,VV);
353 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
354 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
355
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 velecsum = _mm_add_pd(velecsum,velec);
358
359 fscal = felec;
360
361 /* Calculate temporary vectorial force */
362 tx = _mm_mul_pd(fscal,dx01);
363 ty = _mm_mul_pd(fscal,dy01);
364 tz = _mm_mul_pd(fscal,dz01);
365
366 /* Update vectorial force */
367 fix0 = _mm_add_pd(fix0,tx);
368 fiy0 = _mm_add_pd(fiy0,ty);
369 fiz0 = _mm_add_pd(fiz0,tz);
370
371 fjx1 = _mm_add_pd(fjx1,tx);
372 fjy1 = _mm_add_pd(fjy1,ty);
373 fjz1 = _mm_add_pd(fjz1,tz);
374
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
378
379 r02 = _mm_mul_pd(rsq02,rinv02);
380
381 /* Calculate table index by multiplying r with table scale and truncate to integer */
382 rt = _mm_mul_pd(r02,vftabscale);
383 vfitab = _mm_cvttpd_epi32(rt);
384 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
385 vfitab = _mm_slli_epi32(vfitab,2);
386
387 /* CUBIC SPLINE TABLE ELECTROSTATICS */
388 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
389 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
390 GMX_MM_TRANSPOSE2_PD(Y,F);
391 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
392 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
393 GMX_MM_TRANSPOSE2_PD(G,H);
394 Heps = _mm_mul_pd(vfeps,H);
395 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
396 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
397 velec = _mm_mul_pd(qq02,VV);
398 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
399 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
400
401 /* Update potential sum for this i atom from the interaction with this j atom. */
402 velecsum = _mm_add_pd(velecsum,velec);
403
404 fscal = felec;
405
406 /* Calculate temporary vectorial force */
407 tx = _mm_mul_pd(fscal,dx02);
408 ty = _mm_mul_pd(fscal,dy02);
409 tz = _mm_mul_pd(fscal,dz02);
410
411 /* Update vectorial force */
412 fix0 = _mm_add_pd(fix0,tx);
413 fiy0 = _mm_add_pd(fiy0,ty);
414 fiz0 = _mm_add_pd(fiz0,tz);
415
416 fjx2 = _mm_add_pd(fjx2,tx);
417 fjy2 = _mm_add_pd(fjy2,ty);
418 fjz2 = _mm_add_pd(fjz2,tz);
419
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
423
424 r10 = _mm_mul_pd(rsq10,rinv10);
425
426 /* Calculate table index by multiplying r with table scale and truncate to integer */
427 rt = _mm_mul_pd(r10,vftabscale);
428 vfitab = _mm_cvttpd_epi32(rt);
429 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
430 vfitab = _mm_slli_epi32(vfitab,2);
431
432 /* CUBIC SPLINE TABLE ELECTROSTATICS */
433 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
434 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
435 GMX_MM_TRANSPOSE2_PD(Y,F);
436 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
437 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
438 GMX_MM_TRANSPOSE2_PD(G,H);
439 Heps = _mm_mul_pd(vfeps,H);
440 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
441 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
442 velec = _mm_mul_pd(qq10,VV);
443 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
444 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
445
446 /* Update potential sum for this i atom from the interaction with this j atom. */
447 velecsum = _mm_add_pd(velecsum,velec);
448
449 fscal = felec;
450
451 /* Calculate temporary vectorial force */
452 tx = _mm_mul_pd(fscal,dx10);
453 ty = _mm_mul_pd(fscal,dy10);
454 tz = _mm_mul_pd(fscal,dz10);
455
456 /* Update vectorial force */
457 fix1 = _mm_add_pd(fix1,tx);
458 fiy1 = _mm_add_pd(fiy1,ty);
459 fiz1 = _mm_add_pd(fiz1,tz);
460
461 fjx0 = _mm_add_pd(fjx0,tx);
462 fjy0 = _mm_add_pd(fjy0,ty);
463 fjz0 = _mm_add_pd(fjz0,tz);
464
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
468
469 r11 = _mm_mul_pd(rsq11,rinv11);
470
471 /* Calculate table index by multiplying r with table scale and truncate to integer */
472 rt = _mm_mul_pd(r11,vftabscale);
473 vfitab = _mm_cvttpd_epi32(rt);
474 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
475 vfitab = _mm_slli_epi32(vfitab,2);
476
477 /* CUBIC SPLINE TABLE ELECTROSTATICS */
478 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
479 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
480 GMX_MM_TRANSPOSE2_PD(Y,F);
481 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
482 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
483 GMX_MM_TRANSPOSE2_PD(G,H);
484 Heps = _mm_mul_pd(vfeps,H);
485 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
486 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
487 velec = _mm_mul_pd(qq11,VV);
488 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
489 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
490
491 /* Update potential sum for this i atom from the interaction with this j atom. */
492 velecsum = _mm_add_pd(velecsum,velec);
493
494 fscal = felec;
495
496 /* Calculate temporary vectorial force */
497 tx = _mm_mul_pd(fscal,dx11);
498 ty = _mm_mul_pd(fscal,dy11);
499 tz = _mm_mul_pd(fscal,dz11);
500
501 /* Update vectorial force */
502 fix1 = _mm_add_pd(fix1,tx);
503 fiy1 = _mm_add_pd(fiy1,ty);
504 fiz1 = _mm_add_pd(fiz1,tz);
505
506 fjx1 = _mm_add_pd(fjx1,tx);
507 fjy1 = _mm_add_pd(fjy1,ty);
508 fjz1 = _mm_add_pd(fjz1,tz);
509
510 /**************************
511 * CALCULATE INTERACTIONS *
512 **************************/
513
514 r12 = _mm_mul_pd(rsq12,rinv12);
515
516 /* Calculate table index by multiplying r with table scale and truncate to integer */
517 rt = _mm_mul_pd(r12,vftabscale);
518 vfitab = _mm_cvttpd_epi32(rt);
519 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
520 vfitab = _mm_slli_epi32(vfitab,2);
521
522 /* CUBIC SPLINE TABLE ELECTROSTATICS */
523 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
524 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
525 GMX_MM_TRANSPOSE2_PD(Y,F);
526 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
527 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
528 GMX_MM_TRANSPOSE2_PD(G,H);
529 Heps = _mm_mul_pd(vfeps,H);
530 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
531 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
532 velec = _mm_mul_pd(qq12,VV);
533 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
534 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
535
536 /* Update potential sum for this i atom from the interaction with this j atom. */
537 velecsum = _mm_add_pd(velecsum,velec);
538
539 fscal = felec;
540
541 /* Calculate temporary vectorial force */
542 tx = _mm_mul_pd(fscal,dx12);
543 ty = _mm_mul_pd(fscal,dy12);
544 tz = _mm_mul_pd(fscal,dz12);
545
546 /* Update vectorial force */
547 fix1 = _mm_add_pd(fix1,tx);
548 fiy1 = _mm_add_pd(fiy1,ty);
549 fiz1 = _mm_add_pd(fiz1,tz);
550
551 fjx2 = _mm_add_pd(fjx2,tx);
552 fjy2 = _mm_add_pd(fjy2,ty);
553 fjz2 = _mm_add_pd(fjz2,tz);
554
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
558
559 r20 = _mm_mul_pd(rsq20,rinv20);
560
561 /* Calculate table index by multiplying r with table scale and truncate to integer */
562 rt = _mm_mul_pd(r20,vftabscale);
563 vfitab = _mm_cvttpd_epi32(rt);
564 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
565 vfitab = _mm_slli_epi32(vfitab,2);
566
567 /* CUBIC SPLINE TABLE ELECTROSTATICS */
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 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
577 velec = _mm_mul_pd(qq20,VV);
578 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
579 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
580
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velecsum = _mm_add_pd(velecsum,velec);
583
584 fscal = felec;
585
586 /* Calculate temporary vectorial force */
587 tx = _mm_mul_pd(fscal,dx20);
588 ty = _mm_mul_pd(fscal,dy20);
589 tz = _mm_mul_pd(fscal,dz20);
590
591 /* Update vectorial force */
592 fix2 = _mm_add_pd(fix2,tx);
593 fiy2 = _mm_add_pd(fiy2,ty);
594 fiz2 = _mm_add_pd(fiz2,tz);
595
596 fjx0 = _mm_add_pd(fjx0,tx);
597 fjy0 = _mm_add_pd(fjy0,ty);
598 fjz0 = _mm_add_pd(fjz0,tz);
599
600 /**************************
601 * CALCULATE INTERACTIONS *
602 **************************/
603
604 r21 = _mm_mul_pd(rsq21,rinv21);
605
606 /* Calculate table index by multiplying r with table scale and truncate to integer */
607 rt = _mm_mul_pd(r21,vftabscale);
608 vfitab = _mm_cvttpd_epi32(rt);
609 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
610 vfitab = _mm_slli_epi32(vfitab,2);
611
612 /* CUBIC SPLINE TABLE ELECTROSTATICS */
613 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
614 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
615 GMX_MM_TRANSPOSE2_PD(Y,F);
616 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
617 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
618 GMX_MM_TRANSPOSE2_PD(G,H);
619 Heps = _mm_mul_pd(vfeps,H);
620 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
621 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
622 velec = _mm_mul_pd(qq21,VV);
623 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
624 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
625
626 /* Update potential sum for this i atom from the interaction with this j atom. */
627 velecsum = _mm_add_pd(velecsum,velec);
628
629 fscal = felec;
630
631 /* Calculate temporary vectorial force */
632 tx = _mm_mul_pd(fscal,dx21);
633 ty = _mm_mul_pd(fscal,dy21);
634 tz = _mm_mul_pd(fscal,dz21);
635
636 /* Update vectorial force */
637 fix2 = _mm_add_pd(fix2,tx);
638 fiy2 = _mm_add_pd(fiy2,ty);
639 fiz2 = _mm_add_pd(fiz2,tz);
640
641 fjx1 = _mm_add_pd(fjx1,tx);
642 fjy1 = _mm_add_pd(fjy1,ty);
643 fjz1 = _mm_add_pd(fjz1,tz);
644
645 /**************************
646 * CALCULATE INTERACTIONS *
647 **************************/
648
649 r22 = _mm_mul_pd(rsq22,rinv22);
650
651 /* Calculate table index by multiplying r with table scale and truncate to integer */
652 rt = _mm_mul_pd(r22,vftabscale);
653 vfitab = _mm_cvttpd_epi32(rt);
654 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
655 vfitab = _mm_slli_epi32(vfitab,2);
656
657 /* CUBIC SPLINE TABLE ELECTROSTATICS */
658 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
659 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
660 GMX_MM_TRANSPOSE2_PD(Y,F);
661 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
662 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
663 GMX_MM_TRANSPOSE2_PD(G,H);
664 Heps = _mm_mul_pd(vfeps,H);
665 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
666 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
667 velec = _mm_mul_pd(qq22,VV);
668 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
669 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
670
671 /* Update potential sum for this i atom from the interaction with this j atom. */
672 velecsum = _mm_add_pd(velecsum,velec);
673
674 fscal = felec;
675
676 /* Calculate temporary vectorial force */
677 tx = _mm_mul_pd(fscal,dx22);
678 ty = _mm_mul_pd(fscal,dy22);
679 tz = _mm_mul_pd(fscal,dz22);
680
681 /* Update vectorial force */
682 fix2 = _mm_add_pd(fix2,tx);
683 fiy2 = _mm_add_pd(fiy2,ty);
684 fiz2 = _mm_add_pd(fiz2,tz);
685
686 fjx2 = _mm_add_pd(fjx2,tx);
687 fjy2 = _mm_add_pd(fjy2,ty);
688 fjz2 = _mm_add_pd(fjz2,tz);
689
690 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
691
692 /* Inner loop uses 400 flops */
693 }
694
695 if(jidx<j_index_end)
696 {
697
698 jnrA = jjnr[jidx];
699 j_coord_offsetA = DIM*jnrA;
700
701 /* load j atom coordinates */
702 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
703 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
704
705 /* Calculate displacement vector */
706 dx00 = _mm_sub_pd(ix0,jx0);
707 dy00 = _mm_sub_pd(iy0,jy0);
708 dz00 = _mm_sub_pd(iz0,jz0);
709 dx01 = _mm_sub_pd(ix0,jx1);
710 dy01 = _mm_sub_pd(iy0,jy1);
711 dz01 = _mm_sub_pd(iz0,jz1);
712 dx02 = _mm_sub_pd(ix0,jx2);
713 dy02 = _mm_sub_pd(iy0,jy2);
714 dz02 = _mm_sub_pd(iz0,jz2);
715 dx10 = _mm_sub_pd(ix1,jx0);
716 dy10 = _mm_sub_pd(iy1,jy0);
717 dz10 = _mm_sub_pd(iz1,jz0);
718 dx11 = _mm_sub_pd(ix1,jx1);
719 dy11 = _mm_sub_pd(iy1,jy1);
720 dz11 = _mm_sub_pd(iz1,jz1);
721 dx12 = _mm_sub_pd(ix1,jx2);
722 dy12 = _mm_sub_pd(iy1,jy2);
723 dz12 = _mm_sub_pd(iz1,jz2);
724 dx20 = _mm_sub_pd(ix2,jx0);
725 dy20 = _mm_sub_pd(iy2,jy0);
726 dz20 = _mm_sub_pd(iz2,jz0);
727 dx21 = _mm_sub_pd(ix2,jx1);
728 dy21 = _mm_sub_pd(iy2,jy1);
729 dz21 = _mm_sub_pd(iz2,jz1);
730 dx22 = _mm_sub_pd(ix2,jx2);
731 dy22 = _mm_sub_pd(iy2,jy2);
732 dz22 = _mm_sub_pd(iz2,jz2);
733
734 /* Calculate squared distance and things based on it */
735 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
736 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
737 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
738 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
739 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
740 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
741 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
742 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
743 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
744
745 rinv00 = gmx_mm_invsqrt_pd(rsq00);
746 rinv01 = gmx_mm_invsqrt_pd(rsq01);
747 rinv02 = gmx_mm_invsqrt_pd(rsq02);
748 rinv10 = gmx_mm_invsqrt_pd(rsq10);
749 rinv11 = gmx_mm_invsqrt_pd(rsq11);
750 rinv12 = gmx_mm_invsqrt_pd(rsq12);
751 rinv20 = gmx_mm_invsqrt_pd(rsq20);
752 rinv21 = gmx_mm_invsqrt_pd(rsq21);
753 rinv22 = gmx_mm_invsqrt_pd(rsq22);
754
755 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
756
757 fjx0 = _mm_setzero_pd();
758 fjy0 = _mm_setzero_pd();
759 fjz0 = _mm_setzero_pd();
760 fjx1 = _mm_setzero_pd();
761 fjy1 = _mm_setzero_pd();
762 fjz1 = _mm_setzero_pd();
763 fjx2 = _mm_setzero_pd();
764 fjy2 = _mm_setzero_pd();
765 fjz2 = _mm_setzero_pd();
766
767 /**************************
768 * CALCULATE INTERACTIONS *
769 **************************/
770
771 r00 = _mm_mul_pd(rsq00,rinv00);
772
773 /* Calculate table index by multiplying r with table scale and truncate to integer */
774 rt = _mm_mul_pd(r00,vftabscale);
775 vfitab = _mm_cvttpd_epi32(rt);
776 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
777 vfitab = _mm_slli_epi32(vfitab,2);
778
779 /* CUBIC SPLINE TABLE ELECTROSTATICS */
780 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
781 F = _mm_setzero_pd();
782 GMX_MM_TRANSPOSE2_PD(Y,F);
783 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
784 H = _mm_setzero_pd();
785 GMX_MM_TRANSPOSE2_PD(G,H);
786 Heps = _mm_mul_pd(vfeps,H);
787 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
788 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
789 velec = _mm_mul_pd(qq00,VV);
790 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
791 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
792
793 /* LENNARD-JONES DISPERSION/REPULSION */
794
795 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
796 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
797 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
798 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
799 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
800
801 /* Update potential sum for this i atom from the interaction with this j atom. */
802 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
803 velecsum = _mm_add_pd(velecsum,velec);
804 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
805 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
806
807 fscal = _mm_add_pd(felec,fvdw);
808
809 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
810
811 /* Calculate temporary vectorial force */
812 tx = _mm_mul_pd(fscal,dx00);
813 ty = _mm_mul_pd(fscal,dy00);
814 tz = _mm_mul_pd(fscal,dz00);
815
816 /* Update vectorial force */
817 fix0 = _mm_add_pd(fix0,tx);
818 fiy0 = _mm_add_pd(fiy0,ty);
819 fiz0 = _mm_add_pd(fiz0,tz);
820
821 fjx0 = _mm_add_pd(fjx0,tx);
822 fjy0 = _mm_add_pd(fjy0,ty);
823 fjz0 = _mm_add_pd(fjz0,tz);
824
825 /**************************
826 * CALCULATE INTERACTIONS *
827 **************************/
828
829 r01 = _mm_mul_pd(rsq01,rinv01);
830
831 /* Calculate table index by multiplying r with table scale and truncate to integer */
832 rt = _mm_mul_pd(r01,vftabscale);
833 vfitab = _mm_cvttpd_epi32(rt);
834 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
835 vfitab = _mm_slli_epi32(vfitab,2);
836
837 /* CUBIC SPLINE TABLE ELECTROSTATICS */
838 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
839 F = _mm_setzero_pd();
840 GMX_MM_TRANSPOSE2_PD(Y,F);
841 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
842 H = _mm_setzero_pd();
843 GMX_MM_TRANSPOSE2_PD(G,H);
844 Heps = _mm_mul_pd(vfeps,H);
845 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
846 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
847 velec = _mm_mul_pd(qq01,VV);
848 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
849 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
850
851 /* Update potential sum for this i atom from the interaction with this j atom. */
852 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
853 velecsum = _mm_add_pd(velecsum,velec);
854
855 fscal = felec;
856
857 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
858
859 /* Calculate temporary vectorial force */
860 tx = _mm_mul_pd(fscal,dx01);
861 ty = _mm_mul_pd(fscal,dy01);
862 tz = _mm_mul_pd(fscal,dz01);
863
864 /* Update vectorial force */
865 fix0 = _mm_add_pd(fix0,tx);
866 fiy0 = _mm_add_pd(fiy0,ty);
867 fiz0 = _mm_add_pd(fiz0,tz);
868
869 fjx1 = _mm_add_pd(fjx1,tx);
870 fjy1 = _mm_add_pd(fjy1,ty);
871 fjz1 = _mm_add_pd(fjz1,tz);
872
873 /**************************
874 * CALCULATE INTERACTIONS *
875 **************************/
876
877 r02 = _mm_mul_pd(rsq02,rinv02);
878
879 /* Calculate table index by multiplying r with table scale and truncate to integer */
880 rt = _mm_mul_pd(r02,vftabscale);
881 vfitab = _mm_cvttpd_epi32(rt);
882 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
883 vfitab = _mm_slli_epi32(vfitab,2);
884
885 /* CUBIC SPLINE TABLE ELECTROSTATICS */
886 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
887 F = _mm_setzero_pd();
888 GMX_MM_TRANSPOSE2_PD(Y,F);
889 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
890 H = _mm_setzero_pd();
891 GMX_MM_TRANSPOSE2_PD(G,H);
892 Heps = _mm_mul_pd(vfeps,H);
893 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
894 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
895 velec = _mm_mul_pd(qq02,VV);
896 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
897 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
898
899 /* Update potential sum for this i atom from the interaction with this j atom. */
900 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
901 velecsum = _mm_add_pd(velecsum,velec);
902
903 fscal = felec;
904
905 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
906
907 /* Calculate temporary vectorial force */
908 tx = _mm_mul_pd(fscal,dx02);
909 ty = _mm_mul_pd(fscal,dy02);
910 tz = _mm_mul_pd(fscal,dz02);
911
912 /* Update vectorial force */
913 fix0 = _mm_add_pd(fix0,tx);
914 fiy0 = _mm_add_pd(fiy0,ty);
915 fiz0 = _mm_add_pd(fiz0,tz);
916
917 fjx2 = _mm_add_pd(fjx2,tx);
918 fjy2 = _mm_add_pd(fjy2,ty);
919 fjz2 = _mm_add_pd(fjz2,tz);
920
921 /**************************
922 * CALCULATE INTERACTIONS *
923 **************************/
924
925 r10 = _mm_mul_pd(rsq10,rinv10);
926
927 /* Calculate table index by multiplying r with table scale and truncate to integer */
928 rt = _mm_mul_pd(r10,vftabscale);
929 vfitab = _mm_cvttpd_epi32(rt);
930 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
931 vfitab = _mm_slli_epi32(vfitab,2);
932
933 /* CUBIC SPLINE TABLE ELECTROSTATICS */
934 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
935 F = _mm_setzero_pd();
936 GMX_MM_TRANSPOSE2_PD(Y,F);
937 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
938 H = _mm_setzero_pd();
939 GMX_MM_TRANSPOSE2_PD(G,H);
940 Heps = _mm_mul_pd(vfeps,H);
941 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
942 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
943 velec = _mm_mul_pd(qq10,VV);
944 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
945 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
946
947 /* Update potential sum for this i atom from the interaction with this j atom. */
948 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
949 velecsum = _mm_add_pd(velecsum,velec);
950
951 fscal = felec;
952
953 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
954
955 /* Calculate temporary vectorial force */
956 tx = _mm_mul_pd(fscal,dx10);
957 ty = _mm_mul_pd(fscal,dy10);
958 tz = _mm_mul_pd(fscal,dz10);
959
960 /* Update vectorial force */
961 fix1 = _mm_add_pd(fix1,tx);
962 fiy1 = _mm_add_pd(fiy1,ty);
963 fiz1 = _mm_add_pd(fiz1,tz);
964
965 fjx0 = _mm_add_pd(fjx0,tx);
966 fjy0 = _mm_add_pd(fjy0,ty);
967 fjz0 = _mm_add_pd(fjz0,tz);
968
969 /**************************
970 * CALCULATE INTERACTIONS *
971 **************************/
972
973 r11 = _mm_mul_pd(rsq11,rinv11);
974
975 /* Calculate table index by multiplying r with table scale and truncate to integer */
976 rt = _mm_mul_pd(r11,vftabscale);
977 vfitab = _mm_cvttpd_epi32(rt);
978 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
979 vfitab = _mm_slli_epi32(vfitab,2);
980
981 /* CUBIC SPLINE TABLE ELECTROSTATICS */
982 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
983 F = _mm_setzero_pd();
984 GMX_MM_TRANSPOSE2_PD(Y,F);
985 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
986 H = _mm_setzero_pd();
987 GMX_MM_TRANSPOSE2_PD(G,H);
988 Heps = _mm_mul_pd(vfeps,H);
989 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
990 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
991 velec = _mm_mul_pd(qq11,VV);
992 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
993 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
994
995 /* Update potential sum for this i atom from the interaction with this j atom. */
996 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
997 velecsum = _mm_add_pd(velecsum,velec);
998
999 fscal = felec;
1000
1001 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1002
1003 /* Calculate temporary vectorial force */
1004 tx = _mm_mul_pd(fscal,dx11);
1005 ty = _mm_mul_pd(fscal,dy11);
1006 tz = _mm_mul_pd(fscal,dz11);
1007
1008 /* Update vectorial force */
1009 fix1 = _mm_add_pd(fix1,tx);
1010 fiy1 = _mm_add_pd(fiy1,ty);
1011 fiz1 = _mm_add_pd(fiz1,tz);
1012
1013 fjx1 = _mm_add_pd(fjx1,tx);
1014 fjy1 = _mm_add_pd(fjy1,ty);
1015 fjz1 = _mm_add_pd(fjz1,tz);
1016
1017 /**************************
1018 * CALCULATE INTERACTIONS *
1019 **************************/
1020
1021 r12 = _mm_mul_pd(rsq12,rinv12);
1022
1023 /* Calculate table index by multiplying r with table scale and truncate to integer */
1024 rt = _mm_mul_pd(r12,vftabscale);
1025 vfitab = _mm_cvttpd_epi32(rt);
1026 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1027 vfitab = _mm_slli_epi32(vfitab,2);
1028
1029 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1030 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1031 F = _mm_setzero_pd();
1032 GMX_MM_TRANSPOSE2_PD(Y,F);
1033 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1034 H = _mm_setzero_pd();
1035 GMX_MM_TRANSPOSE2_PD(G,H);
1036 Heps = _mm_mul_pd(vfeps,H);
1037 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1038 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1039 velec = _mm_mul_pd(qq12,VV);
1040 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1041 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1042
1043 /* Update potential sum for this i atom from the interaction with this j atom. */
1044 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1045 velecsum = _mm_add_pd(velecsum,velec);
1046
1047 fscal = felec;
1048
1049 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1050
1051 /* Calculate temporary vectorial force */
1052 tx = _mm_mul_pd(fscal,dx12);
1053 ty = _mm_mul_pd(fscal,dy12);
1054 tz = _mm_mul_pd(fscal,dz12);
1055
1056 /* Update vectorial force */
1057 fix1 = _mm_add_pd(fix1,tx);
1058 fiy1 = _mm_add_pd(fiy1,ty);
1059 fiz1 = _mm_add_pd(fiz1,tz);
1060
1061 fjx2 = _mm_add_pd(fjx2,tx);
1062 fjy2 = _mm_add_pd(fjy2,ty);
1063 fjz2 = _mm_add_pd(fjz2,tz);
1064
1065 /**************************
1066 * CALCULATE INTERACTIONS *
1067 **************************/
1068
1069 r20 = _mm_mul_pd(rsq20,rinv20);
1070
1071 /* Calculate table index by multiplying r with table scale and truncate to integer */
1072 rt = _mm_mul_pd(r20,vftabscale);
1073 vfitab = _mm_cvttpd_epi32(rt);
1074 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1075 vfitab = _mm_slli_epi32(vfitab,2);
1076
1077 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1078 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1079 F = _mm_setzero_pd();
1080 GMX_MM_TRANSPOSE2_PD(Y,F);
1081 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1082 H = _mm_setzero_pd();
1083 GMX_MM_TRANSPOSE2_PD(G,H);
1084 Heps = _mm_mul_pd(vfeps,H);
1085 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1086 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1087 velec = _mm_mul_pd(qq20,VV);
1088 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1089 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1090
1091 /* Update potential sum for this i atom from the interaction with this j atom. */
1092 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1093 velecsum = _mm_add_pd(velecsum,velec);
1094
1095 fscal = felec;
1096
1097 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1098
1099 /* Calculate temporary vectorial force */
1100 tx = _mm_mul_pd(fscal,dx20);
1101 ty = _mm_mul_pd(fscal,dy20);
1102 tz = _mm_mul_pd(fscal,dz20);
1103
1104 /* Update vectorial force */
1105 fix2 = _mm_add_pd(fix2,tx);
1106 fiy2 = _mm_add_pd(fiy2,ty);
1107 fiz2 = _mm_add_pd(fiz2,tz);
1108
1109 fjx0 = _mm_add_pd(fjx0,tx);
1110 fjy0 = _mm_add_pd(fjy0,ty);
1111 fjz0 = _mm_add_pd(fjz0,tz);
1112
1113 /**************************
1114 * CALCULATE INTERACTIONS *
1115 **************************/
1116
1117 r21 = _mm_mul_pd(rsq21,rinv21);
1118
1119 /* Calculate table index by multiplying r with table scale and truncate to integer */
1120 rt = _mm_mul_pd(r21,vftabscale);
1121 vfitab = _mm_cvttpd_epi32(rt);
1122 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1123 vfitab = _mm_slli_epi32(vfitab,2);
1124
1125 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1126 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1127 F = _mm_setzero_pd();
1128 GMX_MM_TRANSPOSE2_PD(Y,F);
1129 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1130 H = _mm_setzero_pd();
1131 GMX_MM_TRANSPOSE2_PD(G,H);
1132 Heps = _mm_mul_pd(vfeps,H);
1133 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1134 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1135 velec = _mm_mul_pd(qq21,VV);
1136 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1137 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1138
1139 /* Update potential sum for this i atom from the interaction with this j atom. */
1140 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1141 velecsum = _mm_add_pd(velecsum,velec);
1142
1143 fscal = felec;
1144
1145 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1146
1147 /* Calculate temporary vectorial force */
1148 tx = _mm_mul_pd(fscal,dx21);
1149 ty = _mm_mul_pd(fscal,dy21);
1150 tz = _mm_mul_pd(fscal,dz21);
1151
1152 /* Update vectorial force */
1153 fix2 = _mm_add_pd(fix2,tx);
1154 fiy2 = _mm_add_pd(fiy2,ty);
1155 fiz2 = _mm_add_pd(fiz2,tz);
1156
1157 fjx1 = _mm_add_pd(fjx1,tx);
1158 fjy1 = _mm_add_pd(fjy1,ty);
1159 fjz1 = _mm_add_pd(fjz1,tz);
1160
1161 /**************************
1162 * CALCULATE INTERACTIONS *
1163 **************************/
1164
1165 r22 = _mm_mul_pd(rsq22,rinv22);
1166
1167 /* Calculate table index by multiplying r with table scale and truncate to integer */
1168 rt = _mm_mul_pd(r22,vftabscale);
1169 vfitab = _mm_cvttpd_epi32(rt);
1170 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1171 vfitab = _mm_slli_epi32(vfitab,2);
1172
1173 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1174 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1175 F = _mm_setzero_pd();
1176 GMX_MM_TRANSPOSE2_PD(Y,F);
1177 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1178 H = _mm_setzero_pd();
1179 GMX_MM_TRANSPOSE2_PD(G,H);
1180 Heps = _mm_mul_pd(vfeps,H);
1181 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1182 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1183 velec = _mm_mul_pd(qq22,VV);
1184 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1185 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1186
1187 /* Update potential sum for this i atom from the interaction with this j atom. */
1188 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1189 velecsum = _mm_add_pd(velecsum,velec);
1190
1191 fscal = felec;
1192
1193 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1194
1195 /* Calculate temporary vectorial force */
1196 tx = _mm_mul_pd(fscal,dx22);
1197 ty = _mm_mul_pd(fscal,dy22);
1198 tz = _mm_mul_pd(fscal,dz22);
1199
1200 /* Update vectorial force */
1201 fix2 = _mm_add_pd(fix2,tx);
1202 fiy2 = _mm_add_pd(fiy2,ty);
1203 fiz2 = _mm_add_pd(fiz2,tz);
1204
1205 fjx2 = _mm_add_pd(fjx2,tx);
1206 fjy2 = _mm_add_pd(fjy2,ty);
1207 fjz2 = _mm_add_pd(fjz2,tz);
1208
1209 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1210
1211 /* Inner loop uses 400 flops */
1212 }
1213
1214 /* End of innermost loop */
1215
1216 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1217 f+i_coord_offset,fshift+i_shift_offset);
1218
1219 ggid = gid[iidx];
1220 /* Update potential energies */
1221 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1222 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1223
1224 /* Increment number of inner iterations */
1225 inneriter += j_index_end - j_index_start;
1226
1227 /* Outer loop uses 20 flops */
1228 }
1229
1230 /* Increment number of outer iterations */
1231 outeriter += nri;
1232
1233 /* Update outer/inner flops */
1234
1235 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*400);
1236 }
1237 /*
1238 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_sse4_1_double
1239 * Electrostatics interaction: CubicSplineTable
1240 * VdW interaction: LennardJones
1241 * Geometry: Water3-Water3
1242 * Calculate force/pot: Force
1243 */
1244 void
1245 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_sse4_1_double
1246 (t_nblist * gmx_restrict nlist,
1247 rvec * gmx_restrict xx,
1248 rvec * gmx_restrict ff,
1249 t_forcerec * gmx_restrict fr,
1250 t_mdatoms * gmx_restrict mdatoms,
1251 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1252 t_nrnb * gmx_restrict nrnb)
1253 {
1254 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1255 * just 0 for non-waters.
1256 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1257 * jnr indices corresponding to data put in the four positions in the SIMD register.
1258 */
1259 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1260 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1261 int jnrA,jnrB;
1262 int j_coord_offsetA,j_coord_offsetB;
1263 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1264 real rcutoff_scalar;
1265 real *shiftvec,*fshift,*x,*f;
1266 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1267 int vdwioffset0;
1268 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1269 int vdwioffset1;
1270 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1271 int vdwioffset2;
1272 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1273 int vdwjidx0A,vdwjidx0B;
1274 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1275 int vdwjidx1A,vdwjidx1B;
1276 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1277 int vdwjidx2A,vdwjidx2B;
1278 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1279 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1280 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1281 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1282 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1283 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1284 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1285 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1286 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1287 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1288 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1289 real *charge;
1290 int nvdwtype;
1291 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1292 int *vdwtype;
1293 real *vdwparam;
1294 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1295 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1296 __m128i vfitab;
1297 __m128i ifour = _mm_set1_epi32(4);
1298 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1299 real *vftab;
1300 __m128d dummy_mask,cutoff_mask;
1301 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1302 __m128d one = _mm_set1_pd(1.0);
1303 __m128d two = _mm_set1_pd(2.0);
1304 x = xx[0];
1305 f = ff[0];
1306
1307 nri = nlist->nri;
1308 iinr = nlist->iinr;
1309 jindex = nlist->jindex;
1310 jjnr = nlist->jjnr;
1311 shiftidx = nlist->shift;
1312 gid = nlist->gid;
1313 shiftvec = fr->shift_vec[0];
1314 fshift = fr->fshift[0];
1315 facel = _mm_set1_pd(fr->epsfac);
1316 charge = mdatoms->chargeA;
1317 nvdwtype = fr->ntype;
1318 vdwparam = fr->nbfp;
1319 vdwtype = mdatoms->typeA;
1320
1321 vftab = kernel_data->table_elec->data;
1322 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
1323
1324 /* Setup water-specific parameters */
1325 inr = nlist->iinr[0];
1326 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1327 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1328 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1329 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1330
1331 jq0 = _mm_set1_pd(charge[inr+0]);
1332 jq1 = _mm_set1_pd(charge[inr+1]);
1333 jq2 = _mm_set1_pd(charge[inr+2]);
1334 vdwjidx0A = 2*vdwtype[inr+0];
1335 qq00 = _mm_mul_pd(iq0,jq0);
1336 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1337 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1338 qq01 = _mm_mul_pd(iq0,jq1);
1339 qq02 = _mm_mul_pd(iq0,jq2);
1340 qq10 = _mm_mul_pd(iq1,jq0);
1341 qq11 = _mm_mul_pd(iq1,jq1);
1342 qq12 = _mm_mul_pd(iq1,jq2);
1343 qq20 = _mm_mul_pd(iq2,jq0);
1344 qq21 = _mm_mul_pd(iq2,jq1);
1345 qq22 = _mm_mul_pd(iq2,jq2);
1346
1347 /* Avoid stupid compiler warnings */
1348 jnrA = jnrB = 0;
1349 j_coord_offsetA = 0;
1350 j_coord_offsetB = 0;
1351
1352 outeriter = 0;
1353 inneriter = 0;
1354
1355 /* Start outer loop over neighborlists */
1356 for(iidx=0; iidx<nri; iidx++)
1357 {
1358 /* Load shift vector for this list */
1359 i_shift_offset = DIM*shiftidx[iidx];
1360
1361 /* Load limits for loop over neighbors */
1362 j_index_start = jindex[iidx];
1363 j_index_end = jindex[iidx+1];
1364
1365 /* Get outer coordinate index */
1366 inr = iinr[iidx];
1367 i_coord_offset = DIM*inr;
1368
1369 /* Load i particle coords and add shift vector */
1370 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1371 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1372
1373 fix0 = _mm_setzero_pd();
1374 fiy0 = _mm_setzero_pd();
1375 fiz0 = _mm_setzero_pd();
1376 fix1 = _mm_setzero_pd();
1377 fiy1 = _mm_setzero_pd();
1378 fiz1 = _mm_setzero_pd();
1379 fix2 = _mm_setzero_pd();
1380 fiy2 = _mm_setzero_pd();
1381 fiz2 = _mm_setzero_pd();
1382
1383 /* Start inner kernel loop */
1384 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1385 {
1386
1387 /* Get j neighbor index, and coordinate index */
1388 jnrA = jjnr[jidx];
1389 jnrB = jjnr[jidx+1];
1390 j_coord_offsetA = DIM*jnrA;
1391 j_coord_offsetB = DIM*jnrB;
1392
1393 /* load j atom coordinates */
1394 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1395 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1396
1397 /* Calculate displacement vector */
1398 dx00 = _mm_sub_pd(ix0,jx0);
1399 dy00 = _mm_sub_pd(iy0,jy0);
1400 dz00 = _mm_sub_pd(iz0,jz0);
1401 dx01 = _mm_sub_pd(ix0,jx1);
1402 dy01 = _mm_sub_pd(iy0,jy1);
1403 dz01 = _mm_sub_pd(iz0,jz1);
1404 dx02 = _mm_sub_pd(ix0,jx2);
1405 dy02 = _mm_sub_pd(iy0,jy2);
1406 dz02 = _mm_sub_pd(iz0,jz2);
1407 dx10 = _mm_sub_pd(ix1,jx0);
1408 dy10 = _mm_sub_pd(iy1,jy0);
1409 dz10 = _mm_sub_pd(iz1,jz0);
1410 dx11 = _mm_sub_pd(ix1,jx1);
1411 dy11 = _mm_sub_pd(iy1,jy1);
1412 dz11 = _mm_sub_pd(iz1,jz1);
1413 dx12 = _mm_sub_pd(ix1,jx2);
1414 dy12 = _mm_sub_pd(iy1,jy2);
1415 dz12 = _mm_sub_pd(iz1,jz2);
1416 dx20 = _mm_sub_pd(ix2,jx0);
1417 dy20 = _mm_sub_pd(iy2,jy0);
1418 dz20 = _mm_sub_pd(iz2,jz0);
1419 dx21 = _mm_sub_pd(ix2,jx1);
1420 dy21 = _mm_sub_pd(iy2,jy1);
1421 dz21 = _mm_sub_pd(iz2,jz1);
1422 dx22 = _mm_sub_pd(ix2,jx2);
1423 dy22 = _mm_sub_pd(iy2,jy2);
1424 dz22 = _mm_sub_pd(iz2,jz2);
1425
1426 /* Calculate squared distance and things based on it */
1427 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1428 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1429 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1430 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1431 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1432 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1433 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1434 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1435 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1436
1437 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1438 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1439 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1440 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1441 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1442 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1443 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1444 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1445 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1446
1447 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1448
1449 fjx0 = _mm_setzero_pd();
1450 fjy0 = _mm_setzero_pd();
1451 fjz0 = _mm_setzero_pd();
1452 fjx1 = _mm_setzero_pd();
1453 fjy1 = _mm_setzero_pd();
1454 fjz1 = _mm_setzero_pd();
1455 fjx2 = _mm_setzero_pd();
1456 fjy2 = _mm_setzero_pd();
1457 fjz2 = _mm_setzero_pd();
1458
1459 /**************************
1460 * CALCULATE INTERACTIONS *
1461 **************************/
1462
1463 r00 = _mm_mul_pd(rsq00,rinv00);
1464
1465 /* Calculate table index by multiplying r with table scale and truncate to integer */
1466 rt = _mm_mul_pd(r00,vftabscale);
1467 vfitab = _mm_cvttpd_epi32(rt);
1468 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1469 vfitab = _mm_slli_epi32(vfitab,2);
1470
1471 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1472 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1473 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1474 GMX_MM_TRANSPOSE2_PD(Y,F);
1475 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1476 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1477 GMX_MM_TRANSPOSE2_PD(G,H);
1478 Heps = _mm_mul_pd(vfeps,H);
1479 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1480 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1481 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1482
1483 /* LENNARD-JONES DISPERSION/REPULSION */
1484
1485 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1486 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1487
1488 fscal = _mm_add_pd(felec,fvdw);
1489
1490 /* Calculate temporary vectorial force */
1491 tx = _mm_mul_pd(fscal,dx00);
1492 ty = _mm_mul_pd(fscal,dy00);
1493 tz = _mm_mul_pd(fscal,dz00);
1494
1495 /* Update vectorial force */
1496 fix0 = _mm_add_pd(fix0,tx);
1497 fiy0 = _mm_add_pd(fiy0,ty);
1498 fiz0 = _mm_add_pd(fiz0,tz);
1499
1500 fjx0 = _mm_add_pd(fjx0,tx);
1501 fjy0 = _mm_add_pd(fjy0,ty);
1502 fjz0 = _mm_add_pd(fjz0,tz);
1503
1504 /**************************
1505 * CALCULATE INTERACTIONS *
1506 **************************/
1507
1508 r01 = _mm_mul_pd(rsq01,rinv01);
1509
1510 /* Calculate table index by multiplying r with table scale and truncate to integer */
1511 rt = _mm_mul_pd(r01,vftabscale);
1512 vfitab = _mm_cvttpd_epi32(rt);
1513 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1514 vfitab = _mm_slli_epi32(vfitab,2);
1515
1516 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1517 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1518 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1519 GMX_MM_TRANSPOSE2_PD(Y,F);
1520 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1521 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1522 GMX_MM_TRANSPOSE2_PD(G,H);
1523 Heps = _mm_mul_pd(vfeps,H);
1524 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1525 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1526 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1527
1528 fscal = felec;
1529
1530 /* Calculate temporary vectorial force */
1531 tx = _mm_mul_pd(fscal,dx01);
1532 ty = _mm_mul_pd(fscal,dy01);
1533 tz = _mm_mul_pd(fscal,dz01);
1534
1535 /* Update vectorial force */
1536 fix0 = _mm_add_pd(fix0,tx);
1537 fiy0 = _mm_add_pd(fiy0,ty);
1538 fiz0 = _mm_add_pd(fiz0,tz);
1539
1540 fjx1 = _mm_add_pd(fjx1,tx);
1541 fjy1 = _mm_add_pd(fjy1,ty);
1542 fjz1 = _mm_add_pd(fjz1,tz);
1543
1544 /**************************
1545 * CALCULATE INTERACTIONS *
1546 **************************/
1547
1548 r02 = _mm_mul_pd(rsq02,rinv02);
1549
1550 /* Calculate table index by multiplying r with table scale and truncate to integer */
1551 rt = _mm_mul_pd(r02,vftabscale);
1552 vfitab = _mm_cvttpd_epi32(rt);
1553 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1554 vfitab = _mm_slli_epi32(vfitab,2);
1555
1556 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1557 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1558 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1559 GMX_MM_TRANSPOSE2_PD(Y,F);
1560 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1561 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1562 GMX_MM_TRANSPOSE2_PD(G,H);
1563 Heps = _mm_mul_pd(vfeps,H);
1564 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1565 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1566 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
1567
1568 fscal = felec;
1569
1570 /* Calculate temporary vectorial force */
1571 tx = _mm_mul_pd(fscal,dx02);
1572 ty = _mm_mul_pd(fscal,dy02);
1573 tz = _mm_mul_pd(fscal,dz02);
1574
1575 /* Update vectorial force */
1576 fix0 = _mm_add_pd(fix0,tx);
1577 fiy0 = _mm_add_pd(fiy0,ty);
1578 fiz0 = _mm_add_pd(fiz0,tz);
1579
1580 fjx2 = _mm_add_pd(fjx2,tx);
1581 fjy2 = _mm_add_pd(fjy2,ty);
1582 fjz2 = _mm_add_pd(fjz2,tz);
1583
1584 /**************************
1585 * CALCULATE INTERACTIONS *
1586 **************************/
1587
1588 r10 = _mm_mul_pd(rsq10,rinv10);
1589
1590 /* Calculate table index by multiplying r with table scale and truncate to integer */
1591 rt = _mm_mul_pd(r10,vftabscale);
1592 vfitab = _mm_cvttpd_epi32(rt);
1593 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1594 vfitab = _mm_slli_epi32(vfitab,2);
1595
1596 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1597 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1598 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1599 GMX_MM_TRANSPOSE2_PD(Y,F);
1600 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1601 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1602 GMX_MM_TRANSPOSE2_PD(G,H);
1603 Heps = _mm_mul_pd(vfeps,H);
1604 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1605 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1606 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1607
1608 fscal = felec;
1609
1610 /* Calculate temporary vectorial force */
1611 tx = _mm_mul_pd(fscal,dx10);
1612 ty = _mm_mul_pd(fscal,dy10);
1613 tz = _mm_mul_pd(fscal,dz10);
1614
1615 /* Update vectorial force */
1616 fix1 = _mm_add_pd(fix1,tx);
1617 fiy1 = _mm_add_pd(fiy1,ty);
1618 fiz1 = _mm_add_pd(fiz1,tz);
1619
1620 fjx0 = _mm_add_pd(fjx0,tx);
1621 fjy0 = _mm_add_pd(fjy0,ty);
1622 fjz0 = _mm_add_pd(fjz0,tz);
1623
1624 /**************************
1625 * CALCULATE INTERACTIONS *
1626 **************************/
1627
1628 r11 = _mm_mul_pd(rsq11,rinv11);
1629
1630 /* Calculate table index by multiplying r with table scale and truncate to integer */
1631 rt = _mm_mul_pd(r11,vftabscale);
1632 vfitab = _mm_cvttpd_epi32(rt);
1633 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1634 vfitab = _mm_slli_epi32(vfitab,2);
1635
1636 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1637 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1638 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1639 GMX_MM_TRANSPOSE2_PD(Y,F);
1640 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1641 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1642 GMX_MM_TRANSPOSE2_PD(G,H);
1643 Heps = _mm_mul_pd(vfeps,H);
1644 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1645 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1646 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1647
1648 fscal = felec;
1649
1650 /* Calculate temporary vectorial force */
1651 tx = _mm_mul_pd(fscal,dx11);
1652 ty = _mm_mul_pd(fscal,dy11);
1653 tz = _mm_mul_pd(fscal,dz11);
1654
1655 /* Update vectorial force */
1656 fix1 = _mm_add_pd(fix1,tx);
1657 fiy1 = _mm_add_pd(fiy1,ty);
1658 fiz1 = _mm_add_pd(fiz1,tz);
1659
1660 fjx1 = _mm_add_pd(fjx1,tx);
1661 fjy1 = _mm_add_pd(fjy1,ty);
1662 fjz1 = _mm_add_pd(fjz1,tz);
1663
1664 /**************************
1665 * CALCULATE INTERACTIONS *
1666 **************************/
1667
1668 r12 = _mm_mul_pd(rsq12,rinv12);
1669
1670 /* Calculate table index by multiplying r with table scale and truncate to integer */
1671 rt = _mm_mul_pd(r12,vftabscale);
1672 vfitab = _mm_cvttpd_epi32(rt);
1673 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1674 vfitab = _mm_slli_epi32(vfitab,2);
1675
1676 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1677 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1678 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1679 GMX_MM_TRANSPOSE2_PD(Y,F);
1680 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1681 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1682 GMX_MM_TRANSPOSE2_PD(G,H);
1683 Heps = _mm_mul_pd(vfeps,H);
1684 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1685 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1686 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1687
1688 fscal = felec;
1689
1690 /* Calculate temporary vectorial force */
1691 tx = _mm_mul_pd(fscal,dx12);
1692 ty = _mm_mul_pd(fscal,dy12);
1693 tz = _mm_mul_pd(fscal,dz12);
1694
1695 /* Update vectorial force */
1696 fix1 = _mm_add_pd(fix1,tx);
1697 fiy1 = _mm_add_pd(fiy1,ty);
1698 fiz1 = _mm_add_pd(fiz1,tz);
1699
1700 fjx2 = _mm_add_pd(fjx2,tx);
1701 fjy2 = _mm_add_pd(fjy2,ty);
1702 fjz2 = _mm_add_pd(fjz2,tz);
1703
1704 /**************************
1705 * CALCULATE INTERACTIONS *
1706 **************************/
1707
1708 r20 = _mm_mul_pd(rsq20,rinv20);
1709
1710 /* Calculate table index by multiplying r with table scale and truncate to integer */
1711 rt = _mm_mul_pd(r20,vftabscale);
1712 vfitab = _mm_cvttpd_epi32(rt);
1713 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1714 vfitab = _mm_slli_epi32(vfitab,2);
1715
1716 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1717 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1718 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1719 GMX_MM_TRANSPOSE2_PD(Y,F);
1720 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1721 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1722 GMX_MM_TRANSPOSE2_PD(G,H);
1723 Heps = _mm_mul_pd(vfeps,H);
1724 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1725 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1726 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1727
1728 fscal = felec;
1729
1730 /* Calculate temporary vectorial force */
1731 tx = _mm_mul_pd(fscal,dx20);
1732 ty = _mm_mul_pd(fscal,dy20);
1733 tz = _mm_mul_pd(fscal,dz20);
1734
1735 /* Update vectorial force */
1736 fix2 = _mm_add_pd(fix2,tx);
1737 fiy2 = _mm_add_pd(fiy2,ty);
1738 fiz2 = _mm_add_pd(fiz2,tz);
1739
1740 fjx0 = _mm_add_pd(fjx0,tx);
1741 fjy0 = _mm_add_pd(fjy0,ty);
1742 fjz0 = _mm_add_pd(fjz0,tz);
1743
1744 /**************************
1745 * CALCULATE INTERACTIONS *
1746 **************************/
1747
1748 r21 = _mm_mul_pd(rsq21,rinv21);
1749
1750 /* Calculate table index by multiplying r with table scale and truncate to integer */
1751 rt = _mm_mul_pd(r21,vftabscale);
1752 vfitab = _mm_cvttpd_epi32(rt);
1753 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1754 vfitab = _mm_slli_epi32(vfitab,2);
1755
1756 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1757 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1758 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1759 GMX_MM_TRANSPOSE2_PD(Y,F);
1760 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1761 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1762 GMX_MM_TRANSPOSE2_PD(G,H);
1763 Heps = _mm_mul_pd(vfeps,H);
1764 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1765 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1766 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1767
1768 fscal = felec;
1769
1770 /* Calculate temporary vectorial force */
1771 tx = _mm_mul_pd(fscal,dx21);
1772 ty = _mm_mul_pd(fscal,dy21);
1773 tz = _mm_mul_pd(fscal,dz21);
1774
1775 /* Update vectorial force */
1776 fix2 = _mm_add_pd(fix2,tx);
1777 fiy2 = _mm_add_pd(fiy2,ty);
1778 fiz2 = _mm_add_pd(fiz2,tz);
1779
1780 fjx1 = _mm_add_pd(fjx1,tx);
1781 fjy1 = _mm_add_pd(fjy1,ty);
1782 fjz1 = _mm_add_pd(fjz1,tz);
1783
1784 /**************************
1785 * CALCULATE INTERACTIONS *
1786 **************************/
1787
1788 r22 = _mm_mul_pd(rsq22,rinv22);
1789
1790 /* Calculate table index by multiplying r with table scale and truncate to integer */
1791 rt = _mm_mul_pd(r22,vftabscale);
1792 vfitab = _mm_cvttpd_epi32(rt);
1793 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1794 vfitab = _mm_slli_epi32(vfitab,2);
1795
1796 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1797 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1798 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1799 GMX_MM_TRANSPOSE2_PD(Y,F);
1800 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1801 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1802 GMX_MM_TRANSPOSE2_PD(G,H);
1803 Heps = _mm_mul_pd(vfeps,H);
1804 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1805 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1806 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1807
1808 fscal = felec;
1809
1810 /* Calculate temporary vectorial force */
1811 tx = _mm_mul_pd(fscal,dx22);
1812 ty = _mm_mul_pd(fscal,dy22);
1813 tz = _mm_mul_pd(fscal,dz22);
1814
1815 /* Update vectorial force */
1816 fix2 = _mm_add_pd(fix2,tx);
1817 fiy2 = _mm_add_pd(fiy2,ty);
1818 fiz2 = _mm_add_pd(fiz2,tz);
1819
1820 fjx2 = _mm_add_pd(fjx2,tx);
1821 fjy2 = _mm_add_pd(fjy2,ty);
1822 fjz2 = _mm_add_pd(fjz2,tz);
1823
1824 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1825
1826 /* Inner loop uses 359 flops */
1827 }
1828
1829 if(jidx<j_index_end)
1830 {
1831
1832 jnrA = jjnr[jidx];
1833 j_coord_offsetA = DIM*jnrA;
1834
1835 /* load j atom coordinates */
1836 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1837 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1838
1839 /* Calculate displacement vector */
1840 dx00 = _mm_sub_pd(ix0,jx0);
1841 dy00 = _mm_sub_pd(iy0,jy0);
1842 dz00 = _mm_sub_pd(iz0,jz0);
1843 dx01 = _mm_sub_pd(ix0,jx1);
1844 dy01 = _mm_sub_pd(iy0,jy1);
1845 dz01 = _mm_sub_pd(iz0,jz1);
1846 dx02 = _mm_sub_pd(ix0,jx2);
1847 dy02 = _mm_sub_pd(iy0,jy2);
1848 dz02 = _mm_sub_pd(iz0,jz2);
1849 dx10 = _mm_sub_pd(ix1,jx0);
1850 dy10 = _mm_sub_pd(iy1,jy0);
1851 dz10 = _mm_sub_pd(iz1,jz0);
1852 dx11 = _mm_sub_pd(ix1,jx1);
1853 dy11 = _mm_sub_pd(iy1,jy1);
1854 dz11 = _mm_sub_pd(iz1,jz1);
1855 dx12 = _mm_sub_pd(ix1,jx2);
1856 dy12 = _mm_sub_pd(iy1,jy2);
1857 dz12 = _mm_sub_pd(iz1,jz2);
1858 dx20 = _mm_sub_pd(ix2,jx0);
1859 dy20 = _mm_sub_pd(iy2,jy0);
1860 dz20 = _mm_sub_pd(iz2,jz0);
1861 dx21 = _mm_sub_pd(ix2,jx1);
1862 dy21 = _mm_sub_pd(iy2,jy1);
1863 dz21 = _mm_sub_pd(iz2,jz1);
1864 dx22 = _mm_sub_pd(ix2,jx2);
1865 dy22 = _mm_sub_pd(iy2,jy2);
1866 dz22 = _mm_sub_pd(iz2,jz2);
1867
1868 /* Calculate squared distance and things based on it */
1869 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1870 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1871 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1872 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1873 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1874 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1875 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1876 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1877 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1878
1879 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1880 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1881 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1882 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1883 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1884 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1885 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1886 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1887 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1888
1889 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1890
1891 fjx0 = _mm_setzero_pd();
1892 fjy0 = _mm_setzero_pd();
1893 fjz0 = _mm_setzero_pd();
1894 fjx1 = _mm_setzero_pd();
1895 fjy1 = _mm_setzero_pd();
1896 fjz1 = _mm_setzero_pd();
1897 fjx2 = _mm_setzero_pd();
1898 fjy2 = _mm_setzero_pd();
1899 fjz2 = _mm_setzero_pd();
1900
1901 /**************************
1902 * CALCULATE INTERACTIONS *
1903 **************************/
1904
1905 r00 = _mm_mul_pd(rsq00,rinv00);
1906
1907 /* Calculate table index by multiplying r with table scale and truncate to integer */
1908 rt = _mm_mul_pd(r00,vftabscale);
1909 vfitab = _mm_cvttpd_epi32(rt);
1910 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1911 vfitab = _mm_slli_epi32(vfitab,2);
1912
1913 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1914 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1915 F = _mm_setzero_pd();
1916 GMX_MM_TRANSPOSE2_PD(Y,F);
1917 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1918 H = _mm_setzero_pd();
1919 GMX_MM_TRANSPOSE2_PD(G,H);
1920 Heps = _mm_mul_pd(vfeps,H);
1921 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1922 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1923 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1924
1925 /* LENNARD-JONES DISPERSION/REPULSION */
1926
1927 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1928 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1929
1930 fscal = _mm_add_pd(felec,fvdw);
1931
1932 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1933
1934 /* Calculate temporary vectorial force */
1935 tx = _mm_mul_pd(fscal,dx00);
1936 ty = _mm_mul_pd(fscal,dy00);
1937 tz = _mm_mul_pd(fscal,dz00);
1938
1939 /* Update vectorial force */
1940 fix0 = _mm_add_pd(fix0,tx);
1941 fiy0 = _mm_add_pd(fiy0,ty);
1942 fiz0 = _mm_add_pd(fiz0,tz);
1943
1944 fjx0 = _mm_add_pd(fjx0,tx);
1945 fjy0 = _mm_add_pd(fjy0,ty);
1946 fjz0 = _mm_add_pd(fjz0,tz);
1947
1948 /**************************
1949 * CALCULATE INTERACTIONS *
1950 **************************/
1951
1952 r01 = _mm_mul_pd(rsq01,rinv01);
1953
1954 /* Calculate table index by multiplying r with table scale and truncate to integer */
1955 rt = _mm_mul_pd(r01,vftabscale);
1956 vfitab = _mm_cvttpd_epi32(rt);
1957 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1958 vfitab = _mm_slli_epi32(vfitab,2);
1959
1960 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1961 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1962 F = _mm_setzero_pd();
1963 GMX_MM_TRANSPOSE2_PD(Y,F);
1964 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1965 H = _mm_setzero_pd();
1966 GMX_MM_TRANSPOSE2_PD(G,H);
1967 Heps = _mm_mul_pd(vfeps,H);
1968 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1969 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1970 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1971
1972 fscal = felec;
1973
1974 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1975
1976 /* Calculate temporary vectorial force */
1977 tx = _mm_mul_pd(fscal,dx01);
1978 ty = _mm_mul_pd(fscal,dy01);
1979 tz = _mm_mul_pd(fscal,dz01);
1980
1981 /* Update vectorial force */
1982 fix0 = _mm_add_pd(fix0,tx);
1983 fiy0 = _mm_add_pd(fiy0,ty);
1984 fiz0 = _mm_add_pd(fiz0,tz);
1985
1986 fjx1 = _mm_add_pd(fjx1,tx);
1987 fjy1 = _mm_add_pd(fjy1,ty);
1988 fjz1 = _mm_add_pd(fjz1,tz);
1989
1990 /**************************
1991 * CALCULATE INTERACTIONS *
1992 **************************/
1993
1994 r02 = _mm_mul_pd(rsq02,rinv02);
1995
1996 /* Calculate table index by multiplying r with table scale and truncate to integer */
1997 rt = _mm_mul_pd(r02,vftabscale);
1998 vfitab = _mm_cvttpd_epi32(rt);
1999 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2000 vfitab = _mm_slli_epi32(vfitab,2);
2001
2002 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2003 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2004 F = _mm_setzero_pd();
2005 GMX_MM_TRANSPOSE2_PD(Y,F);
2006 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2007 H = _mm_setzero_pd();
2008 GMX_MM_TRANSPOSE2_PD(G,H);
2009 Heps = _mm_mul_pd(vfeps,H);
2010 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2011 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2012 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
2013
2014 fscal = felec;
2015
2016 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2017
2018 /* Calculate temporary vectorial force */
2019 tx = _mm_mul_pd(fscal,dx02);
2020 ty = _mm_mul_pd(fscal,dy02);
2021 tz = _mm_mul_pd(fscal,dz02);
2022
2023 /* Update vectorial force */
2024 fix0 = _mm_add_pd(fix0,tx);
2025 fiy0 = _mm_add_pd(fiy0,ty);
2026 fiz0 = _mm_add_pd(fiz0,tz);
2027
2028 fjx2 = _mm_add_pd(fjx2,tx);
2029 fjy2 = _mm_add_pd(fjy2,ty);
2030 fjz2 = _mm_add_pd(fjz2,tz);
2031
2032 /**************************
2033 * CALCULATE INTERACTIONS *
2034 **************************/
2035
2036 r10 = _mm_mul_pd(rsq10,rinv10);
2037
2038 /* Calculate table index by multiplying r with table scale and truncate to integer */
2039 rt = _mm_mul_pd(r10,vftabscale);
2040 vfitab = _mm_cvttpd_epi32(rt);
2041 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2042 vfitab = _mm_slli_epi32(vfitab,2);
2043
2044 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2045 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2046 F = _mm_setzero_pd();
2047 GMX_MM_TRANSPOSE2_PD(Y,F);
2048 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2049 H = _mm_setzero_pd();
2050 GMX_MM_TRANSPOSE2_PD(G,H);
2051 Heps = _mm_mul_pd(vfeps,H);
2052 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2053 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2054 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
2055
2056 fscal = felec;
2057
2058 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2059
2060 /* Calculate temporary vectorial force */
2061 tx = _mm_mul_pd(fscal,dx10);
2062 ty = _mm_mul_pd(fscal,dy10);
2063 tz = _mm_mul_pd(fscal,dz10);
2064
2065 /* Update vectorial force */
2066 fix1 = _mm_add_pd(fix1,tx);
2067 fiy1 = _mm_add_pd(fiy1,ty);
2068 fiz1 = _mm_add_pd(fiz1,tz);
2069
2070 fjx0 = _mm_add_pd(fjx0,tx);
2071 fjy0 = _mm_add_pd(fjy0,ty);
2072 fjz0 = _mm_add_pd(fjz0,tz);
2073
2074 /**************************
2075 * CALCULATE INTERACTIONS *
2076 **************************/
2077
2078 r11 = _mm_mul_pd(rsq11,rinv11);
2079
2080 /* Calculate table index by multiplying r with table scale and truncate to integer */
2081 rt = _mm_mul_pd(r11,vftabscale);
2082 vfitab = _mm_cvttpd_epi32(rt);
2083 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2084 vfitab = _mm_slli_epi32(vfitab,2);
2085
2086 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2087 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2088 F = _mm_setzero_pd();
2089 GMX_MM_TRANSPOSE2_PD(Y,F);
2090 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2091 H = _mm_setzero_pd();
2092 GMX_MM_TRANSPOSE2_PD(G,H);
2093 Heps = _mm_mul_pd(vfeps,H);
2094 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2095 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2096 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2097
2098 fscal = felec;
2099
2100 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2101
2102 /* Calculate temporary vectorial force */
2103 tx = _mm_mul_pd(fscal,dx11);
2104 ty = _mm_mul_pd(fscal,dy11);
2105 tz = _mm_mul_pd(fscal,dz11);
2106
2107 /* Update vectorial force */
2108 fix1 = _mm_add_pd(fix1,tx);
2109 fiy1 = _mm_add_pd(fiy1,ty);
2110 fiz1 = _mm_add_pd(fiz1,tz);
2111
2112 fjx1 = _mm_add_pd(fjx1,tx);
2113 fjy1 = _mm_add_pd(fjy1,ty);
2114 fjz1 = _mm_add_pd(fjz1,tz);
2115
2116 /**************************
2117 * CALCULATE INTERACTIONS *
2118 **************************/
2119
2120 r12 = _mm_mul_pd(rsq12,rinv12);
2121
2122 /* Calculate table index by multiplying r with table scale and truncate to integer */
2123 rt = _mm_mul_pd(r12,vftabscale);
2124 vfitab = _mm_cvttpd_epi32(rt);
2125 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2126 vfitab = _mm_slli_epi32(vfitab,2);
2127
2128 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2129 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2130 F = _mm_setzero_pd();
2131 GMX_MM_TRANSPOSE2_PD(Y,F);
2132 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2133 H = _mm_setzero_pd();
2134 GMX_MM_TRANSPOSE2_PD(G,H);
2135 Heps = _mm_mul_pd(vfeps,H);
2136 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2137 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2138 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2139
2140 fscal = felec;
2141
2142 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2143
2144 /* Calculate temporary vectorial force */
2145 tx = _mm_mul_pd(fscal,dx12);
2146 ty = _mm_mul_pd(fscal,dy12);
2147 tz = _mm_mul_pd(fscal,dz12);
2148
2149 /* Update vectorial force */
2150 fix1 = _mm_add_pd(fix1,tx);
2151 fiy1 = _mm_add_pd(fiy1,ty);
2152 fiz1 = _mm_add_pd(fiz1,tz);
2153
2154 fjx2 = _mm_add_pd(fjx2,tx);
2155 fjy2 = _mm_add_pd(fjy2,ty);
2156 fjz2 = _mm_add_pd(fjz2,tz);
2157
2158 /**************************
2159 * CALCULATE INTERACTIONS *
2160 **************************/
2161
2162 r20 = _mm_mul_pd(rsq20,rinv20);
2163
2164 /* Calculate table index by multiplying r with table scale and truncate to integer */
2165 rt = _mm_mul_pd(r20,vftabscale);
2166 vfitab = _mm_cvttpd_epi32(rt);
2167 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2168 vfitab = _mm_slli_epi32(vfitab,2);
2169
2170 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2171 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2172 F = _mm_setzero_pd();
2173 GMX_MM_TRANSPOSE2_PD(Y,F);
2174 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2175 H = _mm_setzero_pd();
2176 GMX_MM_TRANSPOSE2_PD(G,H);
2177 Heps = _mm_mul_pd(vfeps,H);
2178 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2179 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2180 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
2181
2182 fscal = felec;
2183
2184 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2185
2186 /* Calculate temporary vectorial force */
2187 tx = _mm_mul_pd(fscal,dx20);
2188 ty = _mm_mul_pd(fscal,dy20);
2189 tz = _mm_mul_pd(fscal,dz20);
2190
2191 /* Update vectorial force */
2192 fix2 = _mm_add_pd(fix2,tx);
2193 fiy2 = _mm_add_pd(fiy2,ty);
2194 fiz2 = _mm_add_pd(fiz2,tz);
2195
2196 fjx0 = _mm_add_pd(fjx0,tx);
2197 fjy0 = _mm_add_pd(fjy0,ty);
2198 fjz0 = _mm_add_pd(fjz0,tz);
2199
2200 /**************************
2201 * CALCULATE INTERACTIONS *
2202 **************************/
2203
2204 r21 = _mm_mul_pd(rsq21,rinv21);
2205
2206 /* Calculate table index by multiplying r with table scale and truncate to integer */
2207 rt = _mm_mul_pd(r21,vftabscale);
2208 vfitab = _mm_cvttpd_epi32(rt);
2209 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2210 vfitab = _mm_slli_epi32(vfitab,2);
2211
2212 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2213 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2214 F = _mm_setzero_pd();
2215 GMX_MM_TRANSPOSE2_PD(Y,F);
2216 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2217 H = _mm_setzero_pd();
2218 GMX_MM_TRANSPOSE2_PD(G,H);
2219 Heps = _mm_mul_pd(vfeps,H);
2220 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2221 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2222 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2223
2224 fscal = felec;
2225
2226 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2227
2228 /* Calculate temporary vectorial force */
2229 tx = _mm_mul_pd(fscal,dx21);
2230 ty = _mm_mul_pd(fscal,dy21);
2231 tz = _mm_mul_pd(fscal,dz21);
2232
2233 /* Update vectorial force */
2234 fix2 = _mm_add_pd(fix2,tx);
2235 fiy2 = _mm_add_pd(fiy2,ty);
2236 fiz2 = _mm_add_pd(fiz2,tz);
2237
2238 fjx1 = _mm_add_pd(fjx1,tx);
2239 fjy1 = _mm_add_pd(fjy1,ty);
2240 fjz1 = _mm_add_pd(fjz1,tz);
2241
2242 /**************************
2243 * CALCULATE INTERACTIONS *
2244 **************************/
2245
2246 r22 = _mm_mul_pd(rsq22,rinv22);
2247
2248 /* Calculate table index by multiplying r with table scale and truncate to integer */
2249 rt = _mm_mul_pd(r22,vftabscale);
2250 vfitab = _mm_cvttpd_epi32(rt);
2251 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2252 vfitab = _mm_slli_epi32(vfitab,2);
2253
2254 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2255 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2256 F = _mm_setzero_pd();
2257 GMX_MM_TRANSPOSE2_PD(Y,F);
2258 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2259 H = _mm_setzero_pd();
2260 GMX_MM_TRANSPOSE2_PD(G,H);
2261 Heps = _mm_mul_pd(vfeps,H);
2262 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2263 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2264 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2265
2266 fscal = felec;
2267
2268 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2269
2270 /* Calculate temporary vectorial force */
2271 tx = _mm_mul_pd(fscal,dx22);
2272 ty = _mm_mul_pd(fscal,dy22);
2273 tz = _mm_mul_pd(fscal,dz22);
2274
2275 /* Update vectorial force */
2276 fix2 = _mm_add_pd(fix2,tx);
2277 fiy2 = _mm_add_pd(fiy2,ty);
2278 fiz2 = _mm_add_pd(fiz2,tz);
2279
2280 fjx2 = _mm_add_pd(fjx2,tx);
2281 fjy2 = _mm_add_pd(fjy2,ty);
2282 fjz2 = _mm_add_pd(fjz2,tz);
2283
2284 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2285
2286 /* Inner loop uses 359 flops */
2287 }
2288
2289 /* End of innermost loop */
2290
2291 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2292 f+i_coord_offset,fshift+i_shift_offset);
2293
2294 /* Increment number of inner iterations */
2295 inneriter += j_index_end - j_index_start;
2296
2297 /* Outer loop uses 18 flops */
2298 }
2299
2300 /* Increment number of outer iterations */
2301 outeriter += nri;
2302
2303 /* Update outer/inner flops */
2304
2305 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*359);
2306 }
The ultimate molecular dynamics simulation package