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Removed simple.h from nb_kernel_sse4_1_XX
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse4_1_double / nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_sse4_1_double.c
blob08f09f00d27244c5300606cb92004cd648fa8f1a
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35 /*
36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
37 */
38 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/legacyheaders/nrnb.h"
47
48 #include "gromacs/simd/math_x86_sse4_1_double.h"
49 #include "kernelutil_x86_sse4_1_double.h"
50
51 /*
52 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sse4_1_double
53 * Electrostatics interaction: Coulomb
54 * VdW interaction: CubicSplineTable
55 * Geometry: Water4-Water4
56 * Calculate force/pot: PotentialAndForce
57 */
58 void
59 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sse4_1_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
67 {
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 */
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int jnrA,jnrB;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real rcutoff_scalar;
79 real *shiftvec,*fshift,*x,*f;
80 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 int vdwioffset0;
82 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 int vdwioffset1;
84 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 int vdwioffset2;
86 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 int vdwioffset3;
88 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
89 int vdwjidx0A,vdwjidx0B;
90 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 int vdwjidx1A,vdwjidx1B;
92 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B;
94 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 int vdwjidx3A,vdwjidx3B;
96 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
97 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
101 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
104 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
105 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
106 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
107 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
108 real *charge;
109 int nvdwtype;
110 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
111 int *vdwtype;
112 real *vdwparam;
113 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
114 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
115 __m128i vfitab;
116 __m128i ifour = _mm_set1_epi32(4);
117 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
118 real *vftab;
119 __m128d dummy_mask,cutoff_mask;
120 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
121 __m128d one = _mm_set1_pd(1.0);
122 __m128d two = _mm_set1_pd(2.0);
123 x = xx[0];
124 f = ff[0];
125
126 nri = nlist->nri;
127 iinr = nlist->iinr;
128 jindex = nlist->jindex;
129 jjnr = nlist->jjnr;
130 shiftidx = nlist->shift;
131 gid = nlist->gid;
132 shiftvec = fr->shift_vec[0];
133 fshift = fr->fshift[0];
134 facel = _mm_set1_pd(fr->epsfac);
135 charge = mdatoms->chargeA;
136 nvdwtype = fr->ntype;
137 vdwparam = fr->nbfp;
138 vdwtype = mdatoms->typeA;
139
140 vftab = kernel_data->table_vdw->data;
141 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
142
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
146 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
147 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
148 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149
150 jq1 = _mm_set1_pd(charge[inr+1]);
151 jq2 = _mm_set1_pd(charge[inr+2]);
152 jq3 = _mm_set1_pd(charge[inr+3]);
153 vdwjidx0A = 2*vdwtype[inr+0];
154 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
155 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
156 qq11 = _mm_mul_pd(iq1,jq1);
157 qq12 = _mm_mul_pd(iq1,jq2);
158 qq13 = _mm_mul_pd(iq1,jq3);
159 qq21 = _mm_mul_pd(iq2,jq1);
160 qq22 = _mm_mul_pd(iq2,jq2);
161 qq23 = _mm_mul_pd(iq2,jq3);
162 qq31 = _mm_mul_pd(iq3,jq1);
163 qq32 = _mm_mul_pd(iq3,jq2);
164 qq33 = _mm_mul_pd(iq3,jq3);
165
166 /* Avoid stupid compiler warnings */
167 jnrA = jnrB = 0;
168 j_coord_offsetA = 0;
169 j_coord_offsetB = 0;
170
171 outeriter = 0;
172 inneriter = 0;
173
174 /* Start outer loop over neighborlists */
175 for(iidx=0; iidx<nri; iidx++)
176 {
177 /* Load shift vector for this list */
178 i_shift_offset = DIM*shiftidx[iidx];
179
180 /* Load limits for loop over neighbors */
181 j_index_start = jindex[iidx];
182 j_index_end = jindex[iidx+1];
183
184 /* Get outer coordinate index */
185 inr = iinr[iidx];
186 i_coord_offset = DIM*inr;
187
188 /* Load i particle coords and add shift vector */
189 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
190 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
191
192 fix0 = _mm_setzero_pd();
193 fiy0 = _mm_setzero_pd();
194 fiz0 = _mm_setzero_pd();
195 fix1 = _mm_setzero_pd();
196 fiy1 = _mm_setzero_pd();
197 fiz1 = _mm_setzero_pd();
198 fix2 = _mm_setzero_pd();
199 fiy2 = _mm_setzero_pd();
200 fiz2 = _mm_setzero_pd();
201 fix3 = _mm_setzero_pd();
202 fiy3 = _mm_setzero_pd();
203 fiz3 = _mm_setzero_pd();
204
205 /* Reset potential sums */
206 velecsum = _mm_setzero_pd();
207 vvdwsum = _mm_setzero_pd();
208
209 /* Start inner kernel loop */
210 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
211 {
212
213 /* Get j neighbor index, and coordinate index */
214 jnrA = jjnr[jidx];
215 jnrB = jjnr[jidx+1];
216 j_coord_offsetA = DIM*jnrA;
217 j_coord_offsetB = DIM*jnrB;
218
219 /* load j atom coordinates */
220 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
221 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
222 &jy2,&jz2,&jx3,&jy3,&jz3);
223
224 /* Calculate displacement vector */
225 dx00 = _mm_sub_pd(ix0,jx0);
226 dy00 = _mm_sub_pd(iy0,jy0);
227 dz00 = _mm_sub_pd(iz0,jz0);
228 dx11 = _mm_sub_pd(ix1,jx1);
229 dy11 = _mm_sub_pd(iy1,jy1);
230 dz11 = _mm_sub_pd(iz1,jz1);
231 dx12 = _mm_sub_pd(ix1,jx2);
232 dy12 = _mm_sub_pd(iy1,jy2);
233 dz12 = _mm_sub_pd(iz1,jz2);
234 dx13 = _mm_sub_pd(ix1,jx3);
235 dy13 = _mm_sub_pd(iy1,jy3);
236 dz13 = _mm_sub_pd(iz1,jz3);
237 dx21 = _mm_sub_pd(ix2,jx1);
238 dy21 = _mm_sub_pd(iy2,jy1);
239 dz21 = _mm_sub_pd(iz2,jz1);
240 dx22 = _mm_sub_pd(ix2,jx2);
241 dy22 = _mm_sub_pd(iy2,jy2);
242 dz22 = _mm_sub_pd(iz2,jz2);
243 dx23 = _mm_sub_pd(ix2,jx3);
244 dy23 = _mm_sub_pd(iy2,jy3);
245 dz23 = _mm_sub_pd(iz2,jz3);
246 dx31 = _mm_sub_pd(ix3,jx1);
247 dy31 = _mm_sub_pd(iy3,jy1);
248 dz31 = _mm_sub_pd(iz3,jz1);
249 dx32 = _mm_sub_pd(ix3,jx2);
250 dy32 = _mm_sub_pd(iy3,jy2);
251 dz32 = _mm_sub_pd(iz3,jz2);
252 dx33 = _mm_sub_pd(ix3,jx3);
253 dy33 = _mm_sub_pd(iy3,jy3);
254 dz33 = _mm_sub_pd(iz3,jz3);
255
256 /* Calculate squared distance and things based on it */
257 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
258 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
259 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
260 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
261 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
262 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
263 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
264 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
265 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
266 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
267
268 rinv00 = gmx_mm_invsqrt_pd(rsq00);
269 rinv11 = gmx_mm_invsqrt_pd(rsq11);
270 rinv12 = gmx_mm_invsqrt_pd(rsq12);
271 rinv13 = gmx_mm_invsqrt_pd(rsq13);
272 rinv21 = gmx_mm_invsqrt_pd(rsq21);
273 rinv22 = gmx_mm_invsqrt_pd(rsq22);
274 rinv23 = gmx_mm_invsqrt_pd(rsq23);
275 rinv31 = gmx_mm_invsqrt_pd(rsq31);
276 rinv32 = gmx_mm_invsqrt_pd(rsq32);
277 rinv33 = gmx_mm_invsqrt_pd(rsq33);
278
279 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
280 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
281 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
282 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
283 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
284 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
285 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
286 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
287 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
288
289 fjx0 = _mm_setzero_pd();
290 fjy0 = _mm_setzero_pd();
291 fjz0 = _mm_setzero_pd();
292 fjx1 = _mm_setzero_pd();
293 fjy1 = _mm_setzero_pd();
294 fjz1 = _mm_setzero_pd();
295 fjx2 = _mm_setzero_pd();
296 fjy2 = _mm_setzero_pd();
297 fjz2 = _mm_setzero_pd();
298 fjx3 = _mm_setzero_pd();
299 fjy3 = _mm_setzero_pd();
300 fjz3 = _mm_setzero_pd();
301
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
305
306 r00 = _mm_mul_pd(rsq00,rinv00);
307
308 /* Calculate table index by multiplying r with table scale and truncate to integer */
309 rt = _mm_mul_pd(r00,vftabscale);
310 vfitab = _mm_cvttpd_epi32(rt);
311 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
312 vfitab = _mm_slli_epi32(vfitab,3);
313
314 /* CUBIC SPLINE TABLE DISPERSION */
315 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
316 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
317 GMX_MM_TRANSPOSE2_PD(Y,F);
318 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
319 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
320 GMX_MM_TRANSPOSE2_PD(G,H);
321 Heps = _mm_mul_pd(vfeps,H);
322 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
323 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
324 vvdw6 = _mm_mul_pd(c6_00,VV);
325 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
326 fvdw6 = _mm_mul_pd(c6_00,FF);
327
328 /* CUBIC SPLINE TABLE REPULSION */
329 vfitab = _mm_add_epi32(vfitab,ifour);
330 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
331 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
332 GMX_MM_TRANSPOSE2_PD(Y,F);
333 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
334 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
335 GMX_MM_TRANSPOSE2_PD(G,H);
336 Heps = _mm_mul_pd(vfeps,H);
337 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
338 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
339 vvdw12 = _mm_mul_pd(c12_00,VV);
340 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
341 fvdw12 = _mm_mul_pd(c12_00,FF);
342 vvdw = _mm_add_pd(vvdw12,vvdw6);
343 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
344
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
347
348 fscal = fvdw;
349
350 /* Calculate temporary vectorial force */
351 tx = _mm_mul_pd(fscal,dx00);
352 ty = _mm_mul_pd(fscal,dy00);
353 tz = _mm_mul_pd(fscal,dz00);
354
355 /* Update vectorial force */
356 fix0 = _mm_add_pd(fix0,tx);
357 fiy0 = _mm_add_pd(fiy0,ty);
358 fiz0 = _mm_add_pd(fiz0,tz);
359
360 fjx0 = _mm_add_pd(fjx0,tx);
361 fjy0 = _mm_add_pd(fjy0,ty);
362 fjz0 = _mm_add_pd(fjz0,tz);
363
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
367
368 /* COULOMB ELECTROSTATICS */
369 velec = _mm_mul_pd(qq11,rinv11);
370 felec = _mm_mul_pd(velec,rinvsq11);
371
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velecsum = _mm_add_pd(velecsum,velec);
374
375 fscal = felec;
376
377 /* Calculate temporary vectorial force */
378 tx = _mm_mul_pd(fscal,dx11);
379 ty = _mm_mul_pd(fscal,dy11);
380 tz = _mm_mul_pd(fscal,dz11);
381
382 /* Update vectorial force */
383 fix1 = _mm_add_pd(fix1,tx);
384 fiy1 = _mm_add_pd(fiy1,ty);
385 fiz1 = _mm_add_pd(fiz1,tz);
386
387 fjx1 = _mm_add_pd(fjx1,tx);
388 fjy1 = _mm_add_pd(fjy1,ty);
389 fjz1 = _mm_add_pd(fjz1,tz);
390
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
394
395 /* COULOMB ELECTROSTATICS */
396 velec = _mm_mul_pd(qq12,rinv12);
397 felec = _mm_mul_pd(velec,rinvsq12);
398
399 /* Update potential sum for this i atom from the interaction with this j atom. */
400 velecsum = _mm_add_pd(velecsum,velec);
401
402 fscal = felec;
403
404 /* Calculate temporary vectorial force */
405 tx = _mm_mul_pd(fscal,dx12);
406 ty = _mm_mul_pd(fscal,dy12);
407 tz = _mm_mul_pd(fscal,dz12);
408
409 /* Update vectorial force */
410 fix1 = _mm_add_pd(fix1,tx);
411 fiy1 = _mm_add_pd(fiy1,ty);
412 fiz1 = _mm_add_pd(fiz1,tz);
413
414 fjx2 = _mm_add_pd(fjx2,tx);
415 fjy2 = _mm_add_pd(fjy2,ty);
416 fjz2 = _mm_add_pd(fjz2,tz);
417
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
421
422 /* COULOMB ELECTROSTATICS */
423 velec = _mm_mul_pd(qq13,rinv13);
424 felec = _mm_mul_pd(velec,rinvsq13);
425
426 /* Update potential sum for this i atom from the interaction with this j atom. */
427 velecsum = _mm_add_pd(velecsum,velec);
428
429 fscal = felec;
430
431 /* Calculate temporary vectorial force */
432 tx = _mm_mul_pd(fscal,dx13);
433 ty = _mm_mul_pd(fscal,dy13);
434 tz = _mm_mul_pd(fscal,dz13);
435
436 /* Update vectorial force */
437 fix1 = _mm_add_pd(fix1,tx);
438 fiy1 = _mm_add_pd(fiy1,ty);
439 fiz1 = _mm_add_pd(fiz1,tz);
440
441 fjx3 = _mm_add_pd(fjx3,tx);
442 fjy3 = _mm_add_pd(fjy3,ty);
443 fjz3 = _mm_add_pd(fjz3,tz);
444
445 /**************************
446 * CALCULATE INTERACTIONS *
447 **************************/
448
449 /* COULOMB ELECTROSTATICS */
450 velec = _mm_mul_pd(qq21,rinv21);
451 felec = _mm_mul_pd(velec,rinvsq21);
452
453 /* Update potential sum for this i atom from the interaction with this j atom. */
454 velecsum = _mm_add_pd(velecsum,velec);
455
456 fscal = felec;
457
458 /* Calculate temporary vectorial force */
459 tx = _mm_mul_pd(fscal,dx21);
460 ty = _mm_mul_pd(fscal,dy21);
461 tz = _mm_mul_pd(fscal,dz21);
462
463 /* Update vectorial force */
464 fix2 = _mm_add_pd(fix2,tx);
465 fiy2 = _mm_add_pd(fiy2,ty);
466 fiz2 = _mm_add_pd(fiz2,tz);
467
468 fjx1 = _mm_add_pd(fjx1,tx);
469 fjy1 = _mm_add_pd(fjy1,ty);
470 fjz1 = _mm_add_pd(fjz1,tz);
471
472 /**************************
473 * CALCULATE INTERACTIONS *
474 **************************/
475
476 /* COULOMB ELECTROSTATICS */
477 velec = _mm_mul_pd(qq22,rinv22);
478 felec = _mm_mul_pd(velec,rinvsq22);
479
480 /* Update potential sum for this i atom from the interaction with this j atom. */
481 velecsum = _mm_add_pd(velecsum,velec);
482
483 fscal = felec;
484
485 /* Calculate temporary vectorial force */
486 tx = _mm_mul_pd(fscal,dx22);
487 ty = _mm_mul_pd(fscal,dy22);
488 tz = _mm_mul_pd(fscal,dz22);
489
490 /* Update vectorial force */
491 fix2 = _mm_add_pd(fix2,tx);
492 fiy2 = _mm_add_pd(fiy2,ty);
493 fiz2 = _mm_add_pd(fiz2,tz);
494
495 fjx2 = _mm_add_pd(fjx2,tx);
496 fjy2 = _mm_add_pd(fjy2,ty);
497 fjz2 = _mm_add_pd(fjz2,tz);
498
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
502
503 /* COULOMB ELECTROSTATICS */
504 velec = _mm_mul_pd(qq23,rinv23);
505 felec = _mm_mul_pd(velec,rinvsq23);
506
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velecsum = _mm_add_pd(velecsum,velec);
509
510 fscal = felec;
511
512 /* Calculate temporary vectorial force */
513 tx = _mm_mul_pd(fscal,dx23);
514 ty = _mm_mul_pd(fscal,dy23);
515 tz = _mm_mul_pd(fscal,dz23);
516
517 /* Update vectorial force */
518 fix2 = _mm_add_pd(fix2,tx);
519 fiy2 = _mm_add_pd(fiy2,ty);
520 fiz2 = _mm_add_pd(fiz2,tz);
521
522 fjx3 = _mm_add_pd(fjx3,tx);
523 fjy3 = _mm_add_pd(fjy3,ty);
524 fjz3 = _mm_add_pd(fjz3,tz);
525
526 /**************************
527 * CALCULATE INTERACTIONS *
528 **************************/
529
530 /* COULOMB ELECTROSTATICS */
531 velec = _mm_mul_pd(qq31,rinv31);
532 felec = _mm_mul_pd(velec,rinvsq31);
533
534 /* Update potential sum for this i atom from the interaction with this j atom. */
535 velecsum = _mm_add_pd(velecsum,velec);
536
537 fscal = felec;
538
539 /* Calculate temporary vectorial force */
540 tx = _mm_mul_pd(fscal,dx31);
541 ty = _mm_mul_pd(fscal,dy31);
542 tz = _mm_mul_pd(fscal,dz31);
543
544 /* Update vectorial force */
545 fix3 = _mm_add_pd(fix3,tx);
546 fiy3 = _mm_add_pd(fiy3,ty);
547 fiz3 = _mm_add_pd(fiz3,tz);
548
549 fjx1 = _mm_add_pd(fjx1,tx);
550 fjy1 = _mm_add_pd(fjy1,ty);
551 fjz1 = _mm_add_pd(fjz1,tz);
552
553 /**************************
554 * CALCULATE INTERACTIONS *
555 **************************/
556
557 /* COULOMB ELECTROSTATICS */
558 velec = _mm_mul_pd(qq32,rinv32);
559 felec = _mm_mul_pd(velec,rinvsq32);
560
561 /* Update potential sum for this i atom from the interaction with this j atom. */
562 velecsum = _mm_add_pd(velecsum,velec);
563
564 fscal = felec;
565
566 /* Calculate temporary vectorial force */
567 tx = _mm_mul_pd(fscal,dx32);
568 ty = _mm_mul_pd(fscal,dy32);
569 tz = _mm_mul_pd(fscal,dz32);
570
571 /* Update vectorial force */
572 fix3 = _mm_add_pd(fix3,tx);
573 fiy3 = _mm_add_pd(fiy3,ty);
574 fiz3 = _mm_add_pd(fiz3,tz);
575
576 fjx2 = _mm_add_pd(fjx2,tx);
577 fjy2 = _mm_add_pd(fjy2,ty);
578 fjz2 = _mm_add_pd(fjz2,tz);
579
580 /**************************
581 * CALCULATE INTERACTIONS *
582 **************************/
583
584 /* COULOMB ELECTROSTATICS */
585 velec = _mm_mul_pd(qq33,rinv33);
586 felec = _mm_mul_pd(velec,rinvsq33);
587
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velecsum = _mm_add_pd(velecsum,velec);
590
591 fscal = felec;
592
593 /* Calculate temporary vectorial force */
594 tx = _mm_mul_pd(fscal,dx33);
595 ty = _mm_mul_pd(fscal,dy33);
596 tz = _mm_mul_pd(fscal,dz33);
597
598 /* Update vectorial force */
599 fix3 = _mm_add_pd(fix3,tx);
600 fiy3 = _mm_add_pd(fiy3,ty);
601 fiz3 = _mm_add_pd(fiz3,tz);
602
603 fjx3 = _mm_add_pd(fjx3,tx);
604 fjy3 = _mm_add_pd(fjy3,ty);
605 fjz3 = _mm_add_pd(fjz3,tz);
606
607 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
608
609 /* Inner loop uses 311 flops */
610 }
611
612 if(jidx<j_index_end)
613 {
614
615 jnrA = jjnr[jidx];
616 j_coord_offsetA = DIM*jnrA;
617
618 /* load j atom coordinates */
619 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
620 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
621 &jy2,&jz2,&jx3,&jy3,&jz3);
622
623 /* Calculate displacement vector */
624 dx00 = _mm_sub_pd(ix0,jx0);
625 dy00 = _mm_sub_pd(iy0,jy0);
626 dz00 = _mm_sub_pd(iz0,jz0);
627 dx11 = _mm_sub_pd(ix1,jx1);
628 dy11 = _mm_sub_pd(iy1,jy1);
629 dz11 = _mm_sub_pd(iz1,jz1);
630 dx12 = _mm_sub_pd(ix1,jx2);
631 dy12 = _mm_sub_pd(iy1,jy2);
632 dz12 = _mm_sub_pd(iz1,jz2);
633 dx13 = _mm_sub_pd(ix1,jx3);
634 dy13 = _mm_sub_pd(iy1,jy3);
635 dz13 = _mm_sub_pd(iz1,jz3);
636 dx21 = _mm_sub_pd(ix2,jx1);
637 dy21 = _mm_sub_pd(iy2,jy1);
638 dz21 = _mm_sub_pd(iz2,jz1);
639 dx22 = _mm_sub_pd(ix2,jx2);
640 dy22 = _mm_sub_pd(iy2,jy2);
641 dz22 = _mm_sub_pd(iz2,jz2);
642 dx23 = _mm_sub_pd(ix2,jx3);
643 dy23 = _mm_sub_pd(iy2,jy3);
644 dz23 = _mm_sub_pd(iz2,jz3);
645 dx31 = _mm_sub_pd(ix3,jx1);
646 dy31 = _mm_sub_pd(iy3,jy1);
647 dz31 = _mm_sub_pd(iz3,jz1);
648 dx32 = _mm_sub_pd(ix3,jx2);
649 dy32 = _mm_sub_pd(iy3,jy2);
650 dz32 = _mm_sub_pd(iz3,jz2);
651 dx33 = _mm_sub_pd(ix3,jx3);
652 dy33 = _mm_sub_pd(iy3,jy3);
653 dz33 = _mm_sub_pd(iz3,jz3);
654
655 /* Calculate squared distance and things based on it */
656 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
657 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
658 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
659 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
660 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
661 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
662 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
663 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
664 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
665 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
666
667 rinv00 = gmx_mm_invsqrt_pd(rsq00);
668 rinv11 = gmx_mm_invsqrt_pd(rsq11);
669 rinv12 = gmx_mm_invsqrt_pd(rsq12);
670 rinv13 = gmx_mm_invsqrt_pd(rsq13);
671 rinv21 = gmx_mm_invsqrt_pd(rsq21);
672 rinv22 = gmx_mm_invsqrt_pd(rsq22);
673 rinv23 = gmx_mm_invsqrt_pd(rsq23);
674 rinv31 = gmx_mm_invsqrt_pd(rsq31);
675 rinv32 = gmx_mm_invsqrt_pd(rsq32);
676 rinv33 = gmx_mm_invsqrt_pd(rsq33);
677
678 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
679 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
680 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
681 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
682 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
683 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
684 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
685 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
686 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
687
688 fjx0 = _mm_setzero_pd();
689 fjy0 = _mm_setzero_pd();
690 fjz0 = _mm_setzero_pd();
691 fjx1 = _mm_setzero_pd();
692 fjy1 = _mm_setzero_pd();
693 fjz1 = _mm_setzero_pd();
694 fjx2 = _mm_setzero_pd();
695 fjy2 = _mm_setzero_pd();
696 fjz2 = _mm_setzero_pd();
697 fjx3 = _mm_setzero_pd();
698 fjy3 = _mm_setzero_pd();
699 fjz3 = _mm_setzero_pd();
700
701 /**************************
702 * CALCULATE INTERACTIONS *
703 **************************/
704
705 r00 = _mm_mul_pd(rsq00,rinv00);
706
707 /* Calculate table index by multiplying r with table scale and truncate to integer */
708 rt = _mm_mul_pd(r00,vftabscale);
709 vfitab = _mm_cvttpd_epi32(rt);
710 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
711 vfitab = _mm_slli_epi32(vfitab,3);
712
713 /* CUBIC SPLINE TABLE DISPERSION */
714 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
715 F = _mm_setzero_pd();
716 GMX_MM_TRANSPOSE2_PD(Y,F);
717 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
718 H = _mm_setzero_pd();
719 GMX_MM_TRANSPOSE2_PD(G,H);
720 Heps = _mm_mul_pd(vfeps,H);
721 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
722 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
723 vvdw6 = _mm_mul_pd(c6_00,VV);
724 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
725 fvdw6 = _mm_mul_pd(c6_00,FF);
726
727 /* CUBIC SPLINE TABLE REPULSION */
728 vfitab = _mm_add_epi32(vfitab,ifour);
729 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
730 F = _mm_setzero_pd();
731 GMX_MM_TRANSPOSE2_PD(Y,F);
732 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
733 H = _mm_setzero_pd();
734 GMX_MM_TRANSPOSE2_PD(G,H);
735 Heps = _mm_mul_pd(vfeps,H);
736 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
737 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
738 vvdw12 = _mm_mul_pd(c12_00,VV);
739 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
740 fvdw12 = _mm_mul_pd(c12_00,FF);
741 vvdw = _mm_add_pd(vvdw12,vvdw6);
742 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
743
744 /* Update potential sum for this i atom from the interaction with this j atom. */
745 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
746 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
747
748 fscal = fvdw;
749
750 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
751
752 /* Calculate temporary vectorial force */
753 tx = _mm_mul_pd(fscal,dx00);
754 ty = _mm_mul_pd(fscal,dy00);
755 tz = _mm_mul_pd(fscal,dz00);
756
757 /* Update vectorial force */
758 fix0 = _mm_add_pd(fix0,tx);
759 fiy0 = _mm_add_pd(fiy0,ty);
760 fiz0 = _mm_add_pd(fiz0,tz);
761
762 fjx0 = _mm_add_pd(fjx0,tx);
763 fjy0 = _mm_add_pd(fjy0,ty);
764 fjz0 = _mm_add_pd(fjz0,tz);
765
766 /**************************
767 * CALCULATE INTERACTIONS *
768 **************************/
769
770 /* COULOMB ELECTROSTATICS */
771 velec = _mm_mul_pd(qq11,rinv11);
772 felec = _mm_mul_pd(velec,rinvsq11);
773
774 /* Update potential sum for this i atom from the interaction with this j atom. */
775 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
776 velecsum = _mm_add_pd(velecsum,velec);
777
778 fscal = felec;
779
780 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
781
782 /* Calculate temporary vectorial force */
783 tx = _mm_mul_pd(fscal,dx11);
784 ty = _mm_mul_pd(fscal,dy11);
785 tz = _mm_mul_pd(fscal,dz11);
786
787 /* Update vectorial force */
788 fix1 = _mm_add_pd(fix1,tx);
789 fiy1 = _mm_add_pd(fiy1,ty);
790 fiz1 = _mm_add_pd(fiz1,tz);
791
792 fjx1 = _mm_add_pd(fjx1,tx);
793 fjy1 = _mm_add_pd(fjy1,ty);
794 fjz1 = _mm_add_pd(fjz1,tz);
795
796 /**************************
797 * CALCULATE INTERACTIONS *
798 **************************/
799
800 /* COULOMB ELECTROSTATICS */
801 velec = _mm_mul_pd(qq12,rinv12);
802 felec = _mm_mul_pd(velec,rinvsq12);
803
804 /* Update potential sum for this i atom from the interaction with this j atom. */
805 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
806 velecsum = _mm_add_pd(velecsum,velec);
807
808 fscal = felec;
809
810 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
811
812 /* Calculate temporary vectorial force */
813 tx = _mm_mul_pd(fscal,dx12);
814 ty = _mm_mul_pd(fscal,dy12);
815 tz = _mm_mul_pd(fscal,dz12);
816
817 /* Update vectorial force */
818 fix1 = _mm_add_pd(fix1,tx);
819 fiy1 = _mm_add_pd(fiy1,ty);
820 fiz1 = _mm_add_pd(fiz1,tz);
821
822 fjx2 = _mm_add_pd(fjx2,tx);
823 fjy2 = _mm_add_pd(fjy2,ty);
824 fjz2 = _mm_add_pd(fjz2,tz);
825
826 /**************************
827 * CALCULATE INTERACTIONS *
828 **************************/
829
830 /* COULOMB ELECTROSTATICS */
831 velec = _mm_mul_pd(qq13,rinv13);
832 felec = _mm_mul_pd(velec,rinvsq13);
833
834 /* Update potential sum for this i atom from the interaction with this j atom. */
835 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
836 velecsum = _mm_add_pd(velecsum,velec);
837
838 fscal = felec;
839
840 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
841
842 /* Calculate temporary vectorial force */
843 tx = _mm_mul_pd(fscal,dx13);
844 ty = _mm_mul_pd(fscal,dy13);
845 tz = _mm_mul_pd(fscal,dz13);
846
847 /* Update vectorial force */
848 fix1 = _mm_add_pd(fix1,tx);
849 fiy1 = _mm_add_pd(fiy1,ty);
850 fiz1 = _mm_add_pd(fiz1,tz);
851
852 fjx3 = _mm_add_pd(fjx3,tx);
853 fjy3 = _mm_add_pd(fjy3,ty);
854 fjz3 = _mm_add_pd(fjz3,tz);
855
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
859
860 /* COULOMB ELECTROSTATICS */
861 velec = _mm_mul_pd(qq21,rinv21);
862 felec = _mm_mul_pd(velec,rinvsq21);
863
864 /* Update potential sum for this i atom from the interaction with this j atom. */
865 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
866 velecsum = _mm_add_pd(velecsum,velec);
867
868 fscal = felec;
869
870 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
871
872 /* Calculate temporary vectorial force */
873 tx = _mm_mul_pd(fscal,dx21);
874 ty = _mm_mul_pd(fscal,dy21);
875 tz = _mm_mul_pd(fscal,dz21);
876
877 /* Update vectorial force */
878 fix2 = _mm_add_pd(fix2,tx);
879 fiy2 = _mm_add_pd(fiy2,ty);
880 fiz2 = _mm_add_pd(fiz2,tz);
881
882 fjx1 = _mm_add_pd(fjx1,tx);
883 fjy1 = _mm_add_pd(fjy1,ty);
884 fjz1 = _mm_add_pd(fjz1,tz);
885
886 /**************************
887 * CALCULATE INTERACTIONS *
888 **************************/
889
890 /* COULOMB ELECTROSTATICS */
891 velec = _mm_mul_pd(qq22,rinv22);
892 felec = _mm_mul_pd(velec,rinvsq22);
893
894 /* Update potential sum for this i atom from the interaction with this j atom. */
895 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
896 velecsum = _mm_add_pd(velecsum,velec);
897
898 fscal = felec;
899
900 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
901
902 /* Calculate temporary vectorial force */
903 tx = _mm_mul_pd(fscal,dx22);
904 ty = _mm_mul_pd(fscal,dy22);
905 tz = _mm_mul_pd(fscal,dz22);
906
907 /* Update vectorial force */
908 fix2 = _mm_add_pd(fix2,tx);
909 fiy2 = _mm_add_pd(fiy2,ty);
910 fiz2 = _mm_add_pd(fiz2,tz);
911
912 fjx2 = _mm_add_pd(fjx2,tx);
913 fjy2 = _mm_add_pd(fjy2,ty);
914 fjz2 = _mm_add_pd(fjz2,tz);
915
916 /**************************
917 * CALCULATE INTERACTIONS *
918 **************************/
919
920 /* COULOMB ELECTROSTATICS */
921 velec = _mm_mul_pd(qq23,rinv23);
922 felec = _mm_mul_pd(velec,rinvsq23);
923
924 /* Update potential sum for this i atom from the interaction with this j atom. */
925 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
926 velecsum = _mm_add_pd(velecsum,velec);
927
928 fscal = felec;
929
930 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
931
932 /* Calculate temporary vectorial force */
933 tx = _mm_mul_pd(fscal,dx23);
934 ty = _mm_mul_pd(fscal,dy23);
935 tz = _mm_mul_pd(fscal,dz23);
936
937 /* Update vectorial force */
938 fix2 = _mm_add_pd(fix2,tx);
939 fiy2 = _mm_add_pd(fiy2,ty);
940 fiz2 = _mm_add_pd(fiz2,tz);
941
942 fjx3 = _mm_add_pd(fjx3,tx);
943 fjy3 = _mm_add_pd(fjy3,ty);
944 fjz3 = _mm_add_pd(fjz3,tz);
945
946 /**************************
947 * CALCULATE INTERACTIONS *
948 **************************/
949
950 /* COULOMB ELECTROSTATICS */
951 velec = _mm_mul_pd(qq31,rinv31);
952 felec = _mm_mul_pd(velec,rinvsq31);
953
954 /* Update potential sum for this i atom from the interaction with this j atom. */
955 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
956 velecsum = _mm_add_pd(velecsum,velec);
957
958 fscal = felec;
959
960 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
961
962 /* Calculate temporary vectorial force */
963 tx = _mm_mul_pd(fscal,dx31);
964 ty = _mm_mul_pd(fscal,dy31);
965 tz = _mm_mul_pd(fscal,dz31);
966
967 /* Update vectorial force */
968 fix3 = _mm_add_pd(fix3,tx);
969 fiy3 = _mm_add_pd(fiy3,ty);
970 fiz3 = _mm_add_pd(fiz3,tz);
971
972 fjx1 = _mm_add_pd(fjx1,tx);
973 fjy1 = _mm_add_pd(fjy1,ty);
974 fjz1 = _mm_add_pd(fjz1,tz);
975
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
979
980 /* COULOMB ELECTROSTATICS */
981 velec = _mm_mul_pd(qq32,rinv32);
982 felec = _mm_mul_pd(velec,rinvsq32);
983
984 /* Update potential sum for this i atom from the interaction with this j atom. */
985 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
986 velecsum = _mm_add_pd(velecsum,velec);
987
988 fscal = felec;
989
990 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
991
992 /* Calculate temporary vectorial force */
993 tx = _mm_mul_pd(fscal,dx32);
994 ty = _mm_mul_pd(fscal,dy32);
995 tz = _mm_mul_pd(fscal,dz32);
996
997 /* Update vectorial force */
998 fix3 = _mm_add_pd(fix3,tx);
999 fiy3 = _mm_add_pd(fiy3,ty);
1000 fiz3 = _mm_add_pd(fiz3,tz);
1001
1002 fjx2 = _mm_add_pd(fjx2,tx);
1003 fjy2 = _mm_add_pd(fjy2,ty);
1004 fjz2 = _mm_add_pd(fjz2,tz);
1005
1006 /**************************
1007 * CALCULATE INTERACTIONS *
1008 **************************/
1009
1010 /* COULOMB ELECTROSTATICS */
1011 velec = _mm_mul_pd(qq33,rinv33);
1012 felec = _mm_mul_pd(velec,rinvsq33);
1013
1014 /* Update potential sum for this i atom from the interaction with this j atom. */
1015 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1016 velecsum = _mm_add_pd(velecsum,velec);
1017
1018 fscal = felec;
1019
1020 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1021
1022 /* Calculate temporary vectorial force */
1023 tx = _mm_mul_pd(fscal,dx33);
1024 ty = _mm_mul_pd(fscal,dy33);
1025 tz = _mm_mul_pd(fscal,dz33);
1026
1027 /* Update vectorial force */
1028 fix3 = _mm_add_pd(fix3,tx);
1029 fiy3 = _mm_add_pd(fiy3,ty);
1030 fiz3 = _mm_add_pd(fiz3,tz);
1031
1032 fjx3 = _mm_add_pd(fjx3,tx);
1033 fjy3 = _mm_add_pd(fjy3,ty);
1034 fjz3 = _mm_add_pd(fjz3,tz);
1035
1036 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1037
1038 /* Inner loop uses 311 flops */
1039 }
1040
1041 /* End of innermost loop */
1042
1043 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1044 f+i_coord_offset,fshift+i_shift_offset);
1045
1046 ggid = gid[iidx];
1047 /* Update potential energies */
1048 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1049 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1050
1051 /* Increment number of inner iterations */
1052 inneriter += j_index_end - j_index_start;
1053
1054 /* Outer loop uses 26 flops */
1055 }
1056
1057 /* Increment number of outer iterations */
1058 outeriter += nri;
1059
1060 /* Update outer/inner flops */
1061
1062 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*311);
1063 }
1064 /*
1065 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse4_1_double
1066 * Electrostatics interaction: Coulomb
1067 * VdW interaction: CubicSplineTable
1068 * Geometry: Water4-Water4
1069 * Calculate force/pot: Force
1070 */
1071 void
1072 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse4_1_double
1073 (t_nblist * gmx_restrict nlist,
1074 rvec * gmx_restrict xx,
1075 rvec * gmx_restrict ff,
1076 t_forcerec * gmx_restrict fr,
1077 t_mdatoms * gmx_restrict mdatoms,
1078 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1079 t_nrnb * gmx_restrict nrnb)
1080 {
1081 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1082 * just 0 for non-waters.
1083 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1084 * jnr indices corresponding to data put in the four positions in the SIMD register.
1085 */
1086 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1087 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1088 int jnrA,jnrB;
1089 int j_coord_offsetA,j_coord_offsetB;
1090 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1091 real rcutoff_scalar;
1092 real *shiftvec,*fshift,*x,*f;
1093 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1094 int vdwioffset0;
1095 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1096 int vdwioffset1;
1097 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1098 int vdwioffset2;
1099 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1100 int vdwioffset3;
1101 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1102 int vdwjidx0A,vdwjidx0B;
1103 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1104 int vdwjidx1A,vdwjidx1B;
1105 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1106 int vdwjidx2A,vdwjidx2B;
1107 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1108 int vdwjidx3A,vdwjidx3B;
1109 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1110 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1111 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1112 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1113 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1114 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1115 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1116 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1117 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1118 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1119 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1120 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1121 real *charge;
1122 int nvdwtype;
1123 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1124 int *vdwtype;
1125 real *vdwparam;
1126 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1127 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1128 __m128i vfitab;
1129 __m128i ifour = _mm_set1_epi32(4);
1130 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1131 real *vftab;
1132 __m128d dummy_mask,cutoff_mask;
1133 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1134 __m128d one = _mm_set1_pd(1.0);
1135 __m128d two = _mm_set1_pd(2.0);
1136 x = xx[0];
1137 f = ff[0];
1138
1139 nri = nlist->nri;
1140 iinr = nlist->iinr;
1141 jindex = nlist->jindex;
1142 jjnr = nlist->jjnr;
1143 shiftidx = nlist->shift;
1144 gid = nlist->gid;
1145 shiftvec = fr->shift_vec[0];
1146 fshift = fr->fshift[0];
1147 facel = _mm_set1_pd(fr->epsfac);
1148 charge = mdatoms->chargeA;
1149 nvdwtype = fr->ntype;
1150 vdwparam = fr->nbfp;
1151 vdwtype = mdatoms->typeA;
1152
1153 vftab = kernel_data->table_vdw->data;
1154 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1155
1156 /* Setup water-specific parameters */
1157 inr = nlist->iinr[0];
1158 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1159 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1160 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1161 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1162
1163 jq1 = _mm_set1_pd(charge[inr+1]);
1164 jq2 = _mm_set1_pd(charge[inr+2]);
1165 jq3 = _mm_set1_pd(charge[inr+3]);
1166 vdwjidx0A = 2*vdwtype[inr+0];
1167 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1168 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1169 qq11 = _mm_mul_pd(iq1,jq1);
1170 qq12 = _mm_mul_pd(iq1,jq2);
1171 qq13 = _mm_mul_pd(iq1,jq3);
1172 qq21 = _mm_mul_pd(iq2,jq1);
1173 qq22 = _mm_mul_pd(iq2,jq2);
1174 qq23 = _mm_mul_pd(iq2,jq3);
1175 qq31 = _mm_mul_pd(iq3,jq1);
1176 qq32 = _mm_mul_pd(iq3,jq2);
1177 qq33 = _mm_mul_pd(iq3,jq3);
1178
1179 /* Avoid stupid compiler warnings */
1180 jnrA = jnrB = 0;
1181 j_coord_offsetA = 0;
1182 j_coord_offsetB = 0;
1183
1184 outeriter = 0;
1185 inneriter = 0;
1186
1187 /* Start outer loop over neighborlists */
1188 for(iidx=0; iidx<nri; iidx++)
1189 {
1190 /* Load shift vector for this list */
1191 i_shift_offset = DIM*shiftidx[iidx];
1192
1193 /* Load limits for loop over neighbors */
1194 j_index_start = jindex[iidx];
1195 j_index_end = jindex[iidx+1];
1196
1197 /* Get outer coordinate index */
1198 inr = iinr[iidx];
1199 i_coord_offset = DIM*inr;
1200
1201 /* Load i particle coords and add shift vector */
1202 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1203 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1204
1205 fix0 = _mm_setzero_pd();
1206 fiy0 = _mm_setzero_pd();
1207 fiz0 = _mm_setzero_pd();
1208 fix1 = _mm_setzero_pd();
1209 fiy1 = _mm_setzero_pd();
1210 fiz1 = _mm_setzero_pd();
1211 fix2 = _mm_setzero_pd();
1212 fiy2 = _mm_setzero_pd();
1213 fiz2 = _mm_setzero_pd();
1214 fix3 = _mm_setzero_pd();
1215 fiy3 = _mm_setzero_pd();
1216 fiz3 = _mm_setzero_pd();
1217
1218 /* Start inner kernel loop */
1219 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1220 {
1221
1222 /* Get j neighbor index, and coordinate index */
1223 jnrA = jjnr[jidx];
1224 jnrB = jjnr[jidx+1];
1225 j_coord_offsetA = DIM*jnrA;
1226 j_coord_offsetB = DIM*jnrB;
1227
1228 /* load j atom coordinates */
1229 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1230 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1231 &jy2,&jz2,&jx3,&jy3,&jz3);
1232
1233 /* Calculate displacement vector */
1234 dx00 = _mm_sub_pd(ix0,jx0);
1235 dy00 = _mm_sub_pd(iy0,jy0);
1236 dz00 = _mm_sub_pd(iz0,jz0);
1237 dx11 = _mm_sub_pd(ix1,jx1);
1238 dy11 = _mm_sub_pd(iy1,jy1);
1239 dz11 = _mm_sub_pd(iz1,jz1);
1240 dx12 = _mm_sub_pd(ix1,jx2);
1241 dy12 = _mm_sub_pd(iy1,jy2);
1242 dz12 = _mm_sub_pd(iz1,jz2);
1243 dx13 = _mm_sub_pd(ix1,jx3);
1244 dy13 = _mm_sub_pd(iy1,jy3);
1245 dz13 = _mm_sub_pd(iz1,jz3);
1246 dx21 = _mm_sub_pd(ix2,jx1);
1247 dy21 = _mm_sub_pd(iy2,jy1);
1248 dz21 = _mm_sub_pd(iz2,jz1);
1249 dx22 = _mm_sub_pd(ix2,jx2);
1250 dy22 = _mm_sub_pd(iy2,jy2);
1251 dz22 = _mm_sub_pd(iz2,jz2);
1252 dx23 = _mm_sub_pd(ix2,jx3);
1253 dy23 = _mm_sub_pd(iy2,jy3);
1254 dz23 = _mm_sub_pd(iz2,jz3);
1255 dx31 = _mm_sub_pd(ix3,jx1);
1256 dy31 = _mm_sub_pd(iy3,jy1);
1257 dz31 = _mm_sub_pd(iz3,jz1);
1258 dx32 = _mm_sub_pd(ix3,jx2);
1259 dy32 = _mm_sub_pd(iy3,jy2);
1260 dz32 = _mm_sub_pd(iz3,jz2);
1261 dx33 = _mm_sub_pd(ix3,jx3);
1262 dy33 = _mm_sub_pd(iy3,jy3);
1263 dz33 = _mm_sub_pd(iz3,jz3);
1264
1265 /* Calculate squared distance and things based on it */
1266 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1267 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1268 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1269 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1270 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1271 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1272 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1273 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1274 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1275 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1276
1277 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1278 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1279 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1280 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1281 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1282 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1283 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1284 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1285 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1286 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1287
1288 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1289 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1290 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1291 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1292 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1293 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1294 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1295 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1296 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1297
1298 fjx0 = _mm_setzero_pd();
1299 fjy0 = _mm_setzero_pd();
1300 fjz0 = _mm_setzero_pd();
1301 fjx1 = _mm_setzero_pd();
1302 fjy1 = _mm_setzero_pd();
1303 fjz1 = _mm_setzero_pd();
1304 fjx2 = _mm_setzero_pd();
1305 fjy2 = _mm_setzero_pd();
1306 fjz2 = _mm_setzero_pd();
1307 fjx3 = _mm_setzero_pd();
1308 fjy3 = _mm_setzero_pd();
1309 fjz3 = _mm_setzero_pd();
1310
1311 /**************************
1312 * CALCULATE INTERACTIONS *
1313 **************************/
1314
1315 r00 = _mm_mul_pd(rsq00,rinv00);
1316
1317 /* Calculate table index by multiplying r with table scale and truncate to integer */
1318 rt = _mm_mul_pd(r00,vftabscale);
1319 vfitab = _mm_cvttpd_epi32(rt);
1320 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1321 vfitab = _mm_slli_epi32(vfitab,3);
1322
1323 /* CUBIC SPLINE TABLE DISPERSION */
1324 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1325 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1326 GMX_MM_TRANSPOSE2_PD(Y,F);
1327 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1328 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1329 GMX_MM_TRANSPOSE2_PD(G,H);
1330 Heps = _mm_mul_pd(vfeps,H);
1331 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1332 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1333 fvdw6 = _mm_mul_pd(c6_00,FF);
1334
1335 /* CUBIC SPLINE TABLE REPULSION */
1336 vfitab = _mm_add_epi32(vfitab,ifour);
1337 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1338 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1339 GMX_MM_TRANSPOSE2_PD(Y,F);
1340 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1341 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1342 GMX_MM_TRANSPOSE2_PD(G,H);
1343 Heps = _mm_mul_pd(vfeps,H);
1344 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1345 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1346 fvdw12 = _mm_mul_pd(c12_00,FF);
1347 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1348
1349 fscal = fvdw;
1350
1351 /* Calculate temporary vectorial force */
1352 tx = _mm_mul_pd(fscal,dx00);
1353 ty = _mm_mul_pd(fscal,dy00);
1354 tz = _mm_mul_pd(fscal,dz00);
1355
1356 /* Update vectorial force */
1357 fix0 = _mm_add_pd(fix0,tx);
1358 fiy0 = _mm_add_pd(fiy0,ty);
1359 fiz0 = _mm_add_pd(fiz0,tz);
1360
1361 fjx0 = _mm_add_pd(fjx0,tx);
1362 fjy0 = _mm_add_pd(fjy0,ty);
1363 fjz0 = _mm_add_pd(fjz0,tz);
1364
1365 /**************************
1366 * CALCULATE INTERACTIONS *
1367 **************************/
1368
1369 /* COULOMB ELECTROSTATICS */
1370 velec = _mm_mul_pd(qq11,rinv11);
1371 felec = _mm_mul_pd(velec,rinvsq11);
1372
1373 fscal = felec;
1374
1375 /* Calculate temporary vectorial force */
1376 tx = _mm_mul_pd(fscal,dx11);
1377 ty = _mm_mul_pd(fscal,dy11);
1378 tz = _mm_mul_pd(fscal,dz11);
1379
1380 /* Update vectorial force */
1381 fix1 = _mm_add_pd(fix1,tx);
1382 fiy1 = _mm_add_pd(fiy1,ty);
1383 fiz1 = _mm_add_pd(fiz1,tz);
1384
1385 fjx1 = _mm_add_pd(fjx1,tx);
1386 fjy1 = _mm_add_pd(fjy1,ty);
1387 fjz1 = _mm_add_pd(fjz1,tz);
1388
1389 /**************************
1390 * CALCULATE INTERACTIONS *
1391 **************************/
1392
1393 /* COULOMB ELECTROSTATICS */
1394 velec = _mm_mul_pd(qq12,rinv12);
1395 felec = _mm_mul_pd(velec,rinvsq12);
1396
1397 fscal = felec;
1398
1399 /* Calculate temporary vectorial force */
1400 tx = _mm_mul_pd(fscal,dx12);
1401 ty = _mm_mul_pd(fscal,dy12);
1402 tz = _mm_mul_pd(fscal,dz12);
1403
1404 /* Update vectorial force */
1405 fix1 = _mm_add_pd(fix1,tx);
1406 fiy1 = _mm_add_pd(fiy1,ty);
1407 fiz1 = _mm_add_pd(fiz1,tz);
1408
1409 fjx2 = _mm_add_pd(fjx2,tx);
1410 fjy2 = _mm_add_pd(fjy2,ty);
1411 fjz2 = _mm_add_pd(fjz2,tz);
1412
1413 /**************************
1414 * CALCULATE INTERACTIONS *
1415 **************************/
1416
1417 /* COULOMB ELECTROSTATICS */
1418 velec = _mm_mul_pd(qq13,rinv13);
1419 felec = _mm_mul_pd(velec,rinvsq13);
1420
1421 fscal = felec;
1422
1423 /* Calculate temporary vectorial force */
1424 tx = _mm_mul_pd(fscal,dx13);
1425 ty = _mm_mul_pd(fscal,dy13);
1426 tz = _mm_mul_pd(fscal,dz13);
1427
1428 /* Update vectorial force */
1429 fix1 = _mm_add_pd(fix1,tx);
1430 fiy1 = _mm_add_pd(fiy1,ty);
1431 fiz1 = _mm_add_pd(fiz1,tz);
1432
1433 fjx3 = _mm_add_pd(fjx3,tx);
1434 fjy3 = _mm_add_pd(fjy3,ty);
1435 fjz3 = _mm_add_pd(fjz3,tz);
1436
1437 /**************************
1438 * CALCULATE INTERACTIONS *
1439 **************************/
1440
1441 /* COULOMB ELECTROSTATICS */
1442 velec = _mm_mul_pd(qq21,rinv21);
1443 felec = _mm_mul_pd(velec,rinvsq21);
1444
1445 fscal = felec;
1446
1447 /* Calculate temporary vectorial force */
1448 tx = _mm_mul_pd(fscal,dx21);
1449 ty = _mm_mul_pd(fscal,dy21);
1450 tz = _mm_mul_pd(fscal,dz21);
1451
1452 /* Update vectorial force */
1453 fix2 = _mm_add_pd(fix2,tx);
1454 fiy2 = _mm_add_pd(fiy2,ty);
1455 fiz2 = _mm_add_pd(fiz2,tz);
1456
1457 fjx1 = _mm_add_pd(fjx1,tx);
1458 fjy1 = _mm_add_pd(fjy1,ty);
1459 fjz1 = _mm_add_pd(fjz1,tz);
1460
1461 /**************************
1462 * CALCULATE INTERACTIONS *
1463 **************************/
1464
1465 /* COULOMB ELECTROSTATICS */
1466 velec = _mm_mul_pd(qq22,rinv22);
1467 felec = _mm_mul_pd(velec,rinvsq22);
1468
1469 fscal = felec;
1470
1471 /* Calculate temporary vectorial force */
1472 tx = _mm_mul_pd(fscal,dx22);
1473 ty = _mm_mul_pd(fscal,dy22);
1474 tz = _mm_mul_pd(fscal,dz22);
1475
1476 /* Update vectorial force */
1477 fix2 = _mm_add_pd(fix2,tx);
1478 fiy2 = _mm_add_pd(fiy2,ty);
1479 fiz2 = _mm_add_pd(fiz2,tz);
1480
1481 fjx2 = _mm_add_pd(fjx2,tx);
1482 fjy2 = _mm_add_pd(fjy2,ty);
1483 fjz2 = _mm_add_pd(fjz2,tz);
1484
1485 /**************************
1486 * CALCULATE INTERACTIONS *
1487 **************************/
1488
1489 /* COULOMB ELECTROSTATICS */
1490 velec = _mm_mul_pd(qq23,rinv23);
1491 felec = _mm_mul_pd(velec,rinvsq23);
1492
1493 fscal = felec;
1494
1495 /* Calculate temporary vectorial force */
1496 tx = _mm_mul_pd(fscal,dx23);
1497 ty = _mm_mul_pd(fscal,dy23);
1498 tz = _mm_mul_pd(fscal,dz23);
1499
1500 /* Update vectorial force */
1501 fix2 = _mm_add_pd(fix2,tx);
1502 fiy2 = _mm_add_pd(fiy2,ty);
1503 fiz2 = _mm_add_pd(fiz2,tz);
1504
1505 fjx3 = _mm_add_pd(fjx3,tx);
1506 fjy3 = _mm_add_pd(fjy3,ty);
1507 fjz3 = _mm_add_pd(fjz3,tz);
1508
1509 /**************************
1510 * CALCULATE INTERACTIONS *
1511 **************************/
1512
1513 /* COULOMB ELECTROSTATICS */
1514 velec = _mm_mul_pd(qq31,rinv31);
1515 felec = _mm_mul_pd(velec,rinvsq31);
1516
1517 fscal = felec;
1518
1519 /* Calculate temporary vectorial force */
1520 tx = _mm_mul_pd(fscal,dx31);
1521 ty = _mm_mul_pd(fscal,dy31);
1522 tz = _mm_mul_pd(fscal,dz31);
1523
1524 /* Update vectorial force */
1525 fix3 = _mm_add_pd(fix3,tx);
1526 fiy3 = _mm_add_pd(fiy3,ty);
1527 fiz3 = _mm_add_pd(fiz3,tz);
1528
1529 fjx1 = _mm_add_pd(fjx1,tx);
1530 fjy1 = _mm_add_pd(fjy1,ty);
1531 fjz1 = _mm_add_pd(fjz1,tz);
1532
1533 /**************************
1534 * CALCULATE INTERACTIONS *
1535 **************************/
1536
1537 /* COULOMB ELECTROSTATICS */
1538 velec = _mm_mul_pd(qq32,rinv32);
1539 felec = _mm_mul_pd(velec,rinvsq32);
1540
1541 fscal = felec;
1542
1543 /* Calculate temporary vectorial force */
1544 tx = _mm_mul_pd(fscal,dx32);
1545 ty = _mm_mul_pd(fscal,dy32);
1546 tz = _mm_mul_pd(fscal,dz32);
1547
1548 /* Update vectorial force */
1549 fix3 = _mm_add_pd(fix3,tx);
1550 fiy3 = _mm_add_pd(fiy3,ty);
1551 fiz3 = _mm_add_pd(fiz3,tz);
1552
1553 fjx2 = _mm_add_pd(fjx2,tx);
1554 fjy2 = _mm_add_pd(fjy2,ty);
1555 fjz2 = _mm_add_pd(fjz2,tz);
1556
1557 /**************************
1558 * CALCULATE INTERACTIONS *
1559 **************************/
1560
1561 /* COULOMB ELECTROSTATICS */
1562 velec = _mm_mul_pd(qq33,rinv33);
1563 felec = _mm_mul_pd(velec,rinvsq33);
1564
1565 fscal = felec;
1566
1567 /* Calculate temporary vectorial force */
1568 tx = _mm_mul_pd(fscal,dx33);
1569 ty = _mm_mul_pd(fscal,dy33);
1570 tz = _mm_mul_pd(fscal,dz33);
1571
1572 /* Update vectorial force */
1573 fix3 = _mm_add_pd(fix3,tx);
1574 fiy3 = _mm_add_pd(fiy3,ty);
1575 fiz3 = _mm_add_pd(fiz3,tz);
1576
1577 fjx3 = _mm_add_pd(fjx3,tx);
1578 fjy3 = _mm_add_pd(fjy3,ty);
1579 fjz3 = _mm_add_pd(fjz3,tz);
1580
1581 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1582
1583 /* Inner loop uses 294 flops */
1584 }
1585
1586 if(jidx<j_index_end)
1587 {
1588
1589 jnrA = jjnr[jidx];
1590 j_coord_offsetA = DIM*jnrA;
1591
1592 /* load j atom coordinates */
1593 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1594 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1595 &jy2,&jz2,&jx3,&jy3,&jz3);
1596
1597 /* Calculate displacement vector */
1598 dx00 = _mm_sub_pd(ix0,jx0);
1599 dy00 = _mm_sub_pd(iy0,jy0);
1600 dz00 = _mm_sub_pd(iz0,jz0);
1601 dx11 = _mm_sub_pd(ix1,jx1);
1602 dy11 = _mm_sub_pd(iy1,jy1);
1603 dz11 = _mm_sub_pd(iz1,jz1);
1604 dx12 = _mm_sub_pd(ix1,jx2);
1605 dy12 = _mm_sub_pd(iy1,jy2);
1606 dz12 = _mm_sub_pd(iz1,jz2);
1607 dx13 = _mm_sub_pd(ix1,jx3);
1608 dy13 = _mm_sub_pd(iy1,jy3);
1609 dz13 = _mm_sub_pd(iz1,jz3);
1610 dx21 = _mm_sub_pd(ix2,jx1);
1611 dy21 = _mm_sub_pd(iy2,jy1);
1612 dz21 = _mm_sub_pd(iz2,jz1);
1613 dx22 = _mm_sub_pd(ix2,jx2);
1614 dy22 = _mm_sub_pd(iy2,jy2);
1615 dz22 = _mm_sub_pd(iz2,jz2);
1616 dx23 = _mm_sub_pd(ix2,jx3);
1617 dy23 = _mm_sub_pd(iy2,jy3);
1618 dz23 = _mm_sub_pd(iz2,jz3);
1619 dx31 = _mm_sub_pd(ix3,jx1);
1620 dy31 = _mm_sub_pd(iy3,jy1);
1621 dz31 = _mm_sub_pd(iz3,jz1);
1622 dx32 = _mm_sub_pd(ix3,jx2);
1623 dy32 = _mm_sub_pd(iy3,jy2);
1624 dz32 = _mm_sub_pd(iz3,jz2);
1625 dx33 = _mm_sub_pd(ix3,jx3);
1626 dy33 = _mm_sub_pd(iy3,jy3);
1627 dz33 = _mm_sub_pd(iz3,jz3);
1628
1629 /* Calculate squared distance and things based on it */
1630 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1631 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1632 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1633 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1634 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1635 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1636 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1637 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1638 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1639 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1640
1641 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1642 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1643 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1644 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1645 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1646 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1647 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1648 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1649 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1650 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1651
1652 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1653 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1654 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1655 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1656 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1657 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1658 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1659 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1660 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1661
1662 fjx0 = _mm_setzero_pd();
1663 fjy0 = _mm_setzero_pd();
1664 fjz0 = _mm_setzero_pd();
1665 fjx1 = _mm_setzero_pd();
1666 fjy1 = _mm_setzero_pd();
1667 fjz1 = _mm_setzero_pd();
1668 fjx2 = _mm_setzero_pd();
1669 fjy2 = _mm_setzero_pd();
1670 fjz2 = _mm_setzero_pd();
1671 fjx3 = _mm_setzero_pd();
1672 fjy3 = _mm_setzero_pd();
1673 fjz3 = _mm_setzero_pd();
1674
1675 /**************************
1676 * CALCULATE INTERACTIONS *
1677 **************************/
1678
1679 r00 = _mm_mul_pd(rsq00,rinv00);
1680
1681 /* Calculate table index by multiplying r with table scale and truncate to integer */
1682 rt = _mm_mul_pd(r00,vftabscale);
1683 vfitab = _mm_cvttpd_epi32(rt);
1684 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1685 vfitab = _mm_slli_epi32(vfitab,3);
1686
1687 /* CUBIC SPLINE TABLE DISPERSION */
1688 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1689 F = _mm_setzero_pd();
1690 GMX_MM_TRANSPOSE2_PD(Y,F);
1691 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1692 H = _mm_setzero_pd();
1693 GMX_MM_TRANSPOSE2_PD(G,H);
1694 Heps = _mm_mul_pd(vfeps,H);
1695 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1696 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1697 fvdw6 = _mm_mul_pd(c6_00,FF);
1698
1699 /* CUBIC SPLINE TABLE REPULSION */
1700 vfitab = _mm_add_epi32(vfitab,ifour);
1701 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1702 F = _mm_setzero_pd();
1703 GMX_MM_TRANSPOSE2_PD(Y,F);
1704 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1705 H = _mm_setzero_pd();
1706 GMX_MM_TRANSPOSE2_PD(G,H);
1707 Heps = _mm_mul_pd(vfeps,H);
1708 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1709 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1710 fvdw12 = _mm_mul_pd(c12_00,FF);
1711 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1712
1713 fscal = fvdw;
1714
1715 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1716
1717 /* Calculate temporary vectorial force */
1718 tx = _mm_mul_pd(fscal,dx00);
1719 ty = _mm_mul_pd(fscal,dy00);
1720 tz = _mm_mul_pd(fscal,dz00);
1721
1722 /* Update vectorial force */
1723 fix0 = _mm_add_pd(fix0,tx);
1724 fiy0 = _mm_add_pd(fiy0,ty);
1725 fiz0 = _mm_add_pd(fiz0,tz);
1726
1727 fjx0 = _mm_add_pd(fjx0,tx);
1728 fjy0 = _mm_add_pd(fjy0,ty);
1729 fjz0 = _mm_add_pd(fjz0,tz);
1730
1731 /**************************
1732 * CALCULATE INTERACTIONS *
1733 **************************/
1734
1735 /* COULOMB ELECTROSTATICS */
1736 velec = _mm_mul_pd(qq11,rinv11);
1737 felec = _mm_mul_pd(velec,rinvsq11);
1738
1739 fscal = felec;
1740
1741 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1742
1743 /* Calculate temporary vectorial force */
1744 tx = _mm_mul_pd(fscal,dx11);
1745 ty = _mm_mul_pd(fscal,dy11);
1746 tz = _mm_mul_pd(fscal,dz11);
1747
1748 /* Update vectorial force */
1749 fix1 = _mm_add_pd(fix1,tx);
1750 fiy1 = _mm_add_pd(fiy1,ty);
1751 fiz1 = _mm_add_pd(fiz1,tz);
1752
1753 fjx1 = _mm_add_pd(fjx1,tx);
1754 fjy1 = _mm_add_pd(fjy1,ty);
1755 fjz1 = _mm_add_pd(fjz1,tz);
1756
1757 /**************************
1758 * CALCULATE INTERACTIONS *
1759 **************************/
1760
1761 /* COULOMB ELECTROSTATICS */
1762 velec = _mm_mul_pd(qq12,rinv12);
1763 felec = _mm_mul_pd(velec,rinvsq12);
1764
1765 fscal = felec;
1766
1767 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1768
1769 /* Calculate temporary vectorial force */
1770 tx = _mm_mul_pd(fscal,dx12);
1771 ty = _mm_mul_pd(fscal,dy12);
1772 tz = _mm_mul_pd(fscal,dz12);
1773
1774 /* Update vectorial force */
1775 fix1 = _mm_add_pd(fix1,tx);
1776 fiy1 = _mm_add_pd(fiy1,ty);
1777 fiz1 = _mm_add_pd(fiz1,tz);
1778
1779 fjx2 = _mm_add_pd(fjx2,tx);
1780 fjy2 = _mm_add_pd(fjy2,ty);
1781 fjz2 = _mm_add_pd(fjz2,tz);
1782
1783 /**************************
1784 * CALCULATE INTERACTIONS *
1785 **************************/
1786
1787 /* COULOMB ELECTROSTATICS */
1788 velec = _mm_mul_pd(qq13,rinv13);
1789 felec = _mm_mul_pd(velec,rinvsq13);
1790
1791 fscal = felec;
1792
1793 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1794
1795 /* Calculate temporary vectorial force */
1796 tx = _mm_mul_pd(fscal,dx13);
1797 ty = _mm_mul_pd(fscal,dy13);
1798 tz = _mm_mul_pd(fscal,dz13);
1799
1800 /* Update vectorial force */
1801 fix1 = _mm_add_pd(fix1,tx);
1802 fiy1 = _mm_add_pd(fiy1,ty);
1803 fiz1 = _mm_add_pd(fiz1,tz);
1804
1805 fjx3 = _mm_add_pd(fjx3,tx);
1806 fjy3 = _mm_add_pd(fjy3,ty);
1807 fjz3 = _mm_add_pd(fjz3,tz);
1808
1809 /**************************
1810 * CALCULATE INTERACTIONS *
1811 **************************/
1812
1813 /* COULOMB ELECTROSTATICS */
1814 velec = _mm_mul_pd(qq21,rinv21);
1815 felec = _mm_mul_pd(velec,rinvsq21);
1816
1817 fscal = felec;
1818
1819 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1820
1821 /* Calculate temporary vectorial force */
1822 tx = _mm_mul_pd(fscal,dx21);
1823 ty = _mm_mul_pd(fscal,dy21);
1824 tz = _mm_mul_pd(fscal,dz21);
1825
1826 /* Update vectorial force */
1827 fix2 = _mm_add_pd(fix2,tx);
1828 fiy2 = _mm_add_pd(fiy2,ty);
1829 fiz2 = _mm_add_pd(fiz2,tz);
1830
1831 fjx1 = _mm_add_pd(fjx1,tx);
1832 fjy1 = _mm_add_pd(fjy1,ty);
1833 fjz1 = _mm_add_pd(fjz1,tz);
1834
1835 /**************************
1836 * CALCULATE INTERACTIONS *
1837 **************************/
1838
1839 /* COULOMB ELECTROSTATICS */
1840 velec = _mm_mul_pd(qq22,rinv22);
1841 felec = _mm_mul_pd(velec,rinvsq22);
1842
1843 fscal = felec;
1844
1845 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1846
1847 /* Calculate temporary vectorial force */
1848 tx = _mm_mul_pd(fscal,dx22);
1849 ty = _mm_mul_pd(fscal,dy22);
1850 tz = _mm_mul_pd(fscal,dz22);
1851
1852 /* Update vectorial force */
1853 fix2 = _mm_add_pd(fix2,tx);
1854 fiy2 = _mm_add_pd(fiy2,ty);
1855 fiz2 = _mm_add_pd(fiz2,tz);
1856
1857 fjx2 = _mm_add_pd(fjx2,tx);
1858 fjy2 = _mm_add_pd(fjy2,ty);
1859 fjz2 = _mm_add_pd(fjz2,tz);
1860
1861 /**************************
1862 * CALCULATE INTERACTIONS *
1863 **************************/
1864
1865 /* COULOMB ELECTROSTATICS */
1866 velec = _mm_mul_pd(qq23,rinv23);
1867 felec = _mm_mul_pd(velec,rinvsq23);
1868
1869 fscal = felec;
1870
1871 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1872
1873 /* Calculate temporary vectorial force */
1874 tx = _mm_mul_pd(fscal,dx23);
1875 ty = _mm_mul_pd(fscal,dy23);
1876 tz = _mm_mul_pd(fscal,dz23);
1877
1878 /* Update vectorial force */
1879 fix2 = _mm_add_pd(fix2,tx);
1880 fiy2 = _mm_add_pd(fiy2,ty);
1881 fiz2 = _mm_add_pd(fiz2,tz);
1882
1883 fjx3 = _mm_add_pd(fjx3,tx);
1884 fjy3 = _mm_add_pd(fjy3,ty);
1885 fjz3 = _mm_add_pd(fjz3,tz);
1886
1887 /**************************
1888 * CALCULATE INTERACTIONS *
1889 **************************/
1890
1891 /* COULOMB ELECTROSTATICS */
1892 velec = _mm_mul_pd(qq31,rinv31);
1893 felec = _mm_mul_pd(velec,rinvsq31);
1894
1895 fscal = felec;
1896
1897 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1898
1899 /* Calculate temporary vectorial force */
1900 tx = _mm_mul_pd(fscal,dx31);
1901 ty = _mm_mul_pd(fscal,dy31);
1902 tz = _mm_mul_pd(fscal,dz31);
1903
1904 /* Update vectorial force */
1905 fix3 = _mm_add_pd(fix3,tx);
1906 fiy3 = _mm_add_pd(fiy3,ty);
1907 fiz3 = _mm_add_pd(fiz3,tz);
1908
1909 fjx1 = _mm_add_pd(fjx1,tx);
1910 fjy1 = _mm_add_pd(fjy1,ty);
1911 fjz1 = _mm_add_pd(fjz1,tz);
1912
1913 /**************************
1914 * CALCULATE INTERACTIONS *
1915 **************************/
1916
1917 /* COULOMB ELECTROSTATICS */
1918 velec = _mm_mul_pd(qq32,rinv32);
1919 felec = _mm_mul_pd(velec,rinvsq32);
1920
1921 fscal = felec;
1922
1923 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1924
1925 /* Calculate temporary vectorial force */
1926 tx = _mm_mul_pd(fscal,dx32);
1927 ty = _mm_mul_pd(fscal,dy32);
1928 tz = _mm_mul_pd(fscal,dz32);
1929
1930 /* Update vectorial force */
1931 fix3 = _mm_add_pd(fix3,tx);
1932 fiy3 = _mm_add_pd(fiy3,ty);
1933 fiz3 = _mm_add_pd(fiz3,tz);
1934
1935 fjx2 = _mm_add_pd(fjx2,tx);
1936 fjy2 = _mm_add_pd(fjy2,ty);
1937 fjz2 = _mm_add_pd(fjz2,tz);
1938
1939 /**************************
1940 * CALCULATE INTERACTIONS *
1941 **************************/
1942
1943 /* COULOMB ELECTROSTATICS */
1944 velec = _mm_mul_pd(qq33,rinv33);
1945 felec = _mm_mul_pd(velec,rinvsq33);
1946
1947 fscal = felec;
1948
1949 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1950
1951 /* Calculate temporary vectorial force */
1952 tx = _mm_mul_pd(fscal,dx33);
1953 ty = _mm_mul_pd(fscal,dy33);
1954 tz = _mm_mul_pd(fscal,dz33);
1955
1956 /* Update vectorial force */
1957 fix3 = _mm_add_pd(fix3,tx);
1958 fiy3 = _mm_add_pd(fiy3,ty);
1959 fiz3 = _mm_add_pd(fiz3,tz);
1960
1961 fjx3 = _mm_add_pd(fjx3,tx);
1962 fjy3 = _mm_add_pd(fjy3,ty);
1963 fjz3 = _mm_add_pd(fjz3,tz);
1964
1965 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1966
1967 /* Inner loop uses 294 flops */
1968 }
1969
1970 /* End of innermost loop */
1971
1972 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1973 f+i_coord_offset,fshift+i_shift_offset);
1974
1975 /* Increment number of inner iterations */
1976 inneriter += j_index_end - j_index_start;
1977
1978 /* Outer loop uses 24 flops */
1979 }
1980
1981 /* Increment number of outer iterations */
1982 outeriter += nri;
1983
1984 /* Update outer/inner flops */
1985
1986 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*294);
1987 }
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