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Removed simple.h from nb_kernel_sse2_XX
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_double / nb_kernel_ElecCoul_VdwLJ_GeomW4W4_sse2_double.c
blobf4f8c8f9c89562d834845d886354ac33d04c9a92
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35 /*
36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
37 */
38 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/legacyheaders/nrnb.h"
47
48 #include "gromacs/simd/math_x86_sse2_double.h"
49 #include "kernelutil_x86_sse2_double.h"
50
51 /*
52 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sse2_double
53 * Electrostatics interaction: Coulomb
54 * VdW interaction: LennardJones
55 * Geometry: Water4-Water4
56 * Calculate force/pot: PotentialAndForce
57 */
58 void
59 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sse2_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
67 {
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 */
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int jnrA,jnrB;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real rcutoff_scalar;
79 real *shiftvec,*fshift,*x,*f;
80 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 int vdwioffset0;
82 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 int 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 __m128d dummy_mask,cutoff_mask;
116 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
117 __m128d one = _mm_set1_pd(1.0);
118 __m128d two = _mm_set1_pd(2.0);
119 x = xx[0];
120 f = ff[0];
121
122 nri = nlist->nri;
123 iinr = nlist->iinr;
124 jindex = nlist->jindex;
125 jjnr = nlist->jjnr;
126 shiftidx = nlist->shift;
127 gid = nlist->gid;
128 shiftvec = fr->shift_vec[0];
129 fshift = fr->fshift[0];
130 facel = _mm_set1_pd(fr->epsfac);
131 charge = mdatoms->chargeA;
132 nvdwtype = fr->ntype;
133 vdwparam = fr->nbfp;
134 vdwtype = mdatoms->typeA;
135
136 /* Setup water-specific parameters */
137 inr = nlist->iinr[0];
138 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
139 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
140 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
141 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
142
143 jq1 = _mm_set1_pd(charge[inr+1]);
144 jq2 = _mm_set1_pd(charge[inr+2]);
145 jq3 = _mm_set1_pd(charge[inr+3]);
146 vdwjidx0A = 2*vdwtype[inr+0];
147 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
148 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
149 qq11 = _mm_mul_pd(iq1,jq1);
150 qq12 = _mm_mul_pd(iq1,jq2);
151 qq13 = _mm_mul_pd(iq1,jq3);
152 qq21 = _mm_mul_pd(iq2,jq1);
153 qq22 = _mm_mul_pd(iq2,jq2);
154 qq23 = _mm_mul_pd(iq2,jq3);
155 qq31 = _mm_mul_pd(iq3,jq1);
156 qq32 = _mm_mul_pd(iq3,jq2);
157 qq33 = _mm_mul_pd(iq3,jq3);
158
159 /* Avoid stupid compiler warnings */
160 jnrA = jnrB = 0;
161 j_coord_offsetA = 0;
162 j_coord_offsetB = 0;
163
164 outeriter = 0;
165 inneriter = 0;
166
167 /* Start outer loop over neighborlists */
168 for(iidx=0; iidx<nri; iidx++)
169 {
170 /* Load shift vector for this list */
171 i_shift_offset = DIM*shiftidx[iidx];
172
173 /* Load limits for loop over neighbors */
174 j_index_start = jindex[iidx];
175 j_index_end = jindex[iidx+1];
176
177 /* Get outer coordinate index */
178 inr = iinr[iidx];
179 i_coord_offset = DIM*inr;
180
181 /* Load i particle coords and add shift vector */
182 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
183 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
184
185 fix0 = _mm_setzero_pd();
186 fiy0 = _mm_setzero_pd();
187 fiz0 = _mm_setzero_pd();
188 fix1 = _mm_setzero_pd();
189 fiy1 = _mm_setzero_pd();
190 fiz1 = _mm_setzero_pd();
191 fix2 = _mm_setzero_pd();
192 fiy2 = _mm_setzero_pd();
193 fiz2 = _mm_setzero_pd();
194 fix3 = _mm_setzero_pd();
195 fiy3 = _mm_setzero_pd();
196 fiz3 = _mm_setzero_pd();
197
198 /* Reset potential sums */
199 velecsum = _mm_setzero_pd();
200 vvdwsum = _mm_setzero_pd();
201
202 /* Start inner kernel loop */
203 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
204 {
205
206 /* Get j neighbor index, and coordinate index */
207 jnrA = jjnr[jidx];
208 jnrB = jjnr[jidx+1];
209 j_coord_offsetA = DIM*jnrA;
210 j_coord_offsetB = DIM*jnrB;
211
212 /* load j atom coordinates */
213 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
214 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
215 &jy2,&jz2,&jx3,&jy3,&jz3);
216
217 /* Calculate displacement vector */
218 dx00 = _mm_sub_pd(ix0,jx0);
219 dy00 = _mm_sub_pd(iy0,jy0);
220 dz00 = _mm_sub_pd(iz0,jz0);
221 dx11 = _mm_sub_pd(ix1,jx1);
222 dy11 = _mm_sub_pd(iy1,jy1);
223 dz11 = _mm_sub_pd(iz1,jz1);
224 dx12 = _mm_sub_pd(ix1,jx2);
225 dy12 = _mm_sub_pd(iy1,jy2);
226 dz12 = _mm_sub_pd(iz1,jz2);
227 dx13 = _mm_sub_pd(ix1,jx3);
228 dy13 = _mm_sub_pd(iy1,jy3);
229 dz13 = _mm_sub_pd(iz1,jz3);
230 dx21 = _mm_sub_pd(ix2,jx1);
231 dy21 = _mm_sub_pd(iy2,jy1);
232 dz21 = _mm_sub_pd(iz2,jz1);
233 dx22 = _mm_sub_pd(ix2,jx2);
234 dy22 = _mm_sub_pd(iy2,jy2);
235 dz22 = _mm_sub_pd(iz2,jz2);
236 dx23 = _mm_sub_pd(ix2,jx3);
237 dy23 = _mm_sub_pd(iy2,jy3);
238 dz23 = _mm_sub_pd(iz2,jz3);
239 dx31 = _mm_sub_pd(ix3,jx1);
240 dy31 = _mm_sub_pd(iy3,jy1);
241 dz31 = _mm_sub_pd(iz3,jz1);
242 dx32 = _mm_sub_pd(ix3,jx2);
243 dy32 = _mm_sub_pd(iy3,jy2);
244 dz32 = _mm_sub_pd(iz3,jz2);
245 dx33 = _mm_sub_pd(ix3,jx3);
246 dy33 = _mm_sub_pd(iy3,jy3);
247 dz33 = _mm_sub_pd(iz3,jz3);
248
249 /* Calculate squared distance and things based on it */
250 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
251 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
252 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
253 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
254 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
255 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
256 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
257 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
258 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
259 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
260
261 rinv11 = gmx_mm_invsqrt_pd(rsq11);
262 rinv12 = gmx_mm_invsqrt_pd(rsq12);
263 rinv13 = gmx_mm_invsqrt_pd(rsq13);
264 rinv21 = gmx_mm_invsqrt_pd(rsq21);
265 rinv22 = gmx_mm_invsqrt_pd(rsq22);
266 rinv23 = gmx_mm_invsqrt_pd(rsq23);
267 rinv31 = gmx_mm_invsqrt_pd(rsq31);
268 rinv32 = gmx_mm_invsqrt_pd(rsq32);
269 rinv33 = gmx_mm_invsqrt_pd(rsq33);
270
271 rinvsq00 = gmx_mm_inv_pd(rsq00);
272 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
273 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
274 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
275 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
276 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
277 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
278 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
279 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
280 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
281
282 fjx0 = _mm_setzero_pd();
283 fjy0 = _mm_setzero_pd();
284 fjz0 = _mm_setzero_pd();
285 fjx1 = _mm_setzero_pd();
286 fjy1 = _mm_setzero_pd();
287 fjz1 = _mm_setzero_pd();
288 fjx2 = _mm_setzero_pd();
289 fjy2 = _mm_setzero_pd();
290 fjz2 = _mm_setzero_pd();
291 fjx3 = _mm_setzero_pd();
292 fjy3 = _mm_setzero_pd();
293 fjz3 = _mm_setzero_pd();
294
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
298
299 /* LENNARD-JONES DISPERSION/REPULSION */
300
301 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
302 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
303 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
304 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
305 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
306
307 /* Update potential sum for this i atom from the interaction with this j atom. */
308 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
309
310 fscal = fvdw;
311
312 /* Calculate temporary vectorial force */
313 tx = _mm_mul_pd(fscal,dx00);
314 ty = _mm_mul_pd(fscal,dy00);
315 tz = _mm_mul_pd(fscal,dz00);
316
317 /* Update vectorial force */
318 fix0 = _mm_add_pd(fix0,tx);
319 fiy0 = _mm_add_pd(fiy0,ty);
320 fiz0 = _mm_add_pd(fiz0,tz);
321
322 fjx0 = _mm_add_pd(fjx0,tx);
323 fjy0 = _mm_add_pd(fjy0,ty);
324 fjz0 = _mm_add_pd(fjz0,tz);
325
326 /**************************
327 * CALCULATE INTERACTIONS *
328 **************************/
329
330 /* COULOMB ELECTROSTATICS */
331 velec = _mm_mul_pd(qq11,rinv11);
332 felec = _mm_mul_pd(velec,rinvsq11);
333
334 /* Update potential sum for this i atom from the interaction with this j atom. */
335 velecsum = _mm_add_pd(velecsum,velec);
336
337 fscal = felec;
338
339 /* Calculate temporary vectorial force */
340 tx = _mm_mul_pd(fscal,dx11);
341 ty = _mm_mul_pd(fscal,dy11);
342 tz = _mm_mul_pd(fscal,dz11);
343
344 /* Update vectorial force */
345 fix1 = _mm_add_pd(fix1,tx);
346 fiy1 = _mm_add_pd(fiy1,ty);
347 fiz1 = _mm_add_pd(fiz1,tz);
348
349 fjx1 = _mm_add_pd(fjx1,tx);
350 fjy1 = _mm_add_pd(fjy1,ty);
351 fjz1 = _mm_add_pd(fjz1,tz);
352
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
356
357 /* COULOMB ELECTROSTATICS */
358 velec = _mm_mul_pd(qq12,rinv12);
359 felec = _mm_mul_pd(velec,rinvsq12);
360
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velecsum = _mm_add_pd(velecsum,velec);
363
364 fscal = felec;
365
366 /* Calculate temporary vectorial force */
367 tx = _mm_mul_pd(fscal,dx12);
368 ty = _mm_mul_pd(fscal,dy12);
369 tz = _mm_mul_pd(fscal,dz12);
370
371 /* Update vectorial force */
372 fix1 = _mm_add_pd(fix1,tx);
373 fiy1 = _mm_add_pd(fiy1,ty);
374 fiz1 = _mm_add_pd(fiz1,tz);
375
376 fjx2 = _mm_add_pd(fjx2,tx);
377 fjy2 = _mm_add_pd(fjy2,ty);
378 fjz2 = _mm_add_pd(fjz2,tz);
379
380 /**************************
381 * CALCULATE INTERACTIONS *
382 **************************/
383
384 /* COULOMB ELECTROSTATICS */
385 velec = _mm_mul_pd(qq13,rinv13);
386 felec = _mm_mul_pd(velec,rinvsq13);
387
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 velecsum = _mm_add_pd(velecsum,velec);
390
391 fscal = felec;
392
393 /* Calculate temporary vectorial force */
394 tx = _mm_mul_pd(fscal,dx13);
395 ty = _mm_mul_pd(fscal,dy13);
396 tz = _mm_mul_pd(fscal,dz13);
397
398 /* Update vectorial force */
399 fix1 = _mm_add_pd(fix1,tx);
400 fiy1 = _mm_add_pd(fiy1,ty);
401 fiz1 = _mm_add_pd(fiz1,tz);
402
403 fjx3 = _mm_add_pd(fjx3,tx);
404 fjy3 = _mm_add_pd(fjy3,ty);
405 fjz3 = _mm_add_pd(fjz3,tz);
406
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
410
411 /* COULOMB ELECTROSTATICS */
412 velec = _mm_mul_pd(qq21,rinv21);
413 felec = _mm_mul_pd(velec,rinvsq21);
414
415 /* Update potential sum for this i atom from the interaction with this j atom. */
416 velecsum = _mm_add_pd(velecsum,velec);
417
418 fscal = felec;
419
420 /* Calculate temporary vectorial force */
421 tx = _mm_mul_pd(fscal,dx21);
422 ty = _mm_mul_pd(fscal,dy21);
423 tz = _mm_mul_pd(fscal,dz21);
424
425 /* Update vectorial force */
426 fix2 = _mm_add_pd(fix2,tx);
427 fiy2 = _mm_add_pd(fiy2,ty);
428 fiz2 = _mm_add_pd(fiz2,tz);
429
430 fjx1 = _mm_add_pd(fjx1,tx);
431 fjy1 = _mm_add_pd(fjy1,ty);
432 fjz1 = _mm_add_pd(fjz1,tz);
433
434 /**************************
435 * CALCULATE INTERACTIONS *
436 **************************/
437
438 /* COULOMB ELECTROSTATICS */
439 velec = _mm_mul_pd(qq22,rinv22);
440 felec = _mm_mul_pd(velec,rinvsq22);
441
442 /* Update potential sum for this i atom from the interaction with this j atom. */
443 velecsum = _mm_add_pd(velecsum,velec);
444
445 fscal = felec;
446
447 /* Calculate temporary vectorial force */
448 tx = _mm_mul_pd(fscal,dx22);
449 ty = _mm_mul_pd(fscal,dy22);
450 tz = _mm_mul_pd(fscal,dz22);
451
452 /* Update vectorial force */
453 fix2 = _mm_add_pd(fix2,tx);
454 fiy2 = _mm_add_pd(fiy2,ty);
455 fiz2 = _mm_add_pd(fiz2,tz);
456
457 fjx2 = _mm_add_pd(fjx2,tx);
458 fjy2 = _mm_add_pd(fjy2,ty);
459 fjz2 = _mm_add_pd(fjz2,tz);
460
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
464
465 /* COULOMB ELECTROSTATICS */
466 velec = _mm_mul_pd(qq23,rinv23);
467 felec = _mm_mul_pd(velec,rinvsq23);
468
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velecsum = _mm_add_pd(velecsum,velec);
471
472 fscal = felec;
473
474 /* Calculate temporary vectorial force */
475 tx = _mm_mul_pd(fscal,dx23);
476 ty = _mm_mul_pd(fscal,dy23);
477 tz = _mm_mul_pd(fscal,dz23);
478
479 /* Update vectorial force */
480 fix2 = _mm_add_pd(fix2,tx);
481 fiy2 = _mm_add_pd(fiy2,ty);
482 fiz2 = _mm_add_pd(fiz2,tz);
483
484 fjx3 = _mm_add_pd(fjx3,tx);
485 fjy3 = _mm_add_pd(fjy3,ty);
486 fjz3 = _mm_add_pd(fjz3,tz);
487
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
491
492 /* COULOMB ELECTROSTATICS */
493 velec = _mm_mul_pd(qq31,rinv31);
494 felec = _mm_mul_pd(velec,rinvsq31);
495
496 /* Update potential sum for this i atom from the interaction with this j atom. */
497 velecsum = _mm_add_pd(velecsum,velec);
498
499 fscal = felec;
500
501 /* Calculate temporary vectorial force */
502 tx = _mm_mul_pd(fscal,dx31);
503 ty = _mm_mul_pd(fscal,dy31);
504 tz = _mm_mul_pd(fscal,dz31);
505
506 /* Update vectorial force */
507 fix3 = _mm_add_pd(fix3,tx);
508 fiy3 = _mm_add_pd(fiy3,ty);
509 fiz3 = _mm_add_pd(fiz3,tz);
510
511 fjx1 = _mm_add_pd(fjx1,tx);
512 fjy1 = _mm_add_pd(fjy1,ty);
513 fjz1 = _mm_add_pd(fjz1,tz);
514
515 /**************************
516 * CALCULATE INTERACTIONS *
517 **************************/
518
519 /* COULOMB ELECTROSTATICS */
520 velec = _mm_mul_pd(qq32,rinv32);
521 felec = _mm_mul_pd(velec,rinvsq32);
522
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velecsum = _mm_add_pd(velecsum,velec);
525
526 fscal = felec;
527
528 /* Calculate temporary vectorial force */
529 tx = _mm_mul_pd(fscal,dx32);
530 ty = _mm_mul_pd(fscal,dy32);
531 tz = _mm_mul_pd(fscal,dz32);
532
533 /* Update vectorial force */
534 fix3 = _mm_add_pd(fix3,tx);
535 fiy3 = _mm_add_pd(fiy3,ty);
536 fiz3 = _mm_add_pd(fiz3,tz);
537
538 fjx2 = _mm_add_pd(fjx2,tx);
539 fjy2 = _mm_add_pd(fjy2,ty);
540 fjz2 = _mm_add_pd(fjz2,tz);
541
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
545
546 /* COULOMB ELECTROSTATICS */
547 velec = _mm_mul_pd(qq33,rinv33);
548 felec = _mm_mul_pd(velec,rinvsq33);
549
550 /* Update potential sum for this i atom from the interaction with this j atom. */
551 velecsum = _mm_add_pd(velecsum,velec);
552
553 fscal = felec;
554
555 /* Calculate temporary vectorial force */
556 tx = _mm_mul_pd(fscal,dx33);
557 ty = _mm_mul_pd(fscal,dy33);
558 tz = _mm_mul_pd(fscal,dz33);
559
560 /* Update vectorial force */
561 fix3 = _mm_add_pd(fix3,tx);
562 fiy3 = _mm_add_pd(fiy3,ty);
563 fiz3 = _mm_add_pd(fiz3,tz);
564
565 fjx3 = _mm_add_pd(fjx3,tx);
566 fjy3 = _mm_add_pd(fjy3,ty);
567 fjz3 = _mm_add_pd(fjz3,tz);
568
569 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);
570
571 /* Inner loop uses 287 flops */
572 }
573
574 if(jidx<j_index_end)
575 {
576
577 jnrA = jjnr[jidx];
578 j_coord_offsetA = DIM*jnrA;
579
580 /* load j atom coordinates */
581 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
582 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
583 &jy2,&jz2,&jx3,&jy3,&jz3);
584
585 /* Calculate displacement vector */
586 dx00 = _mm_sub_pd(ix0,jx0);
587 dy00 = _mm_sub_pd(iy0,jy0);
588 dz00 = _mm_sub_pd(iz0,jz0);
589 dx11 = _mm_sub_pd(ix1,jx1);
590 dy11 = _mm_sub_pd(iy1,jy1);
591 dz11 = _mm_sub_pd(iz1,jz1);
592 dx12 = _mm_sub_pd(ix1,jx2);
593 dy12 = _mm_sub_pd(iy1,jy2);
594 dz12 = _mm_sub_pd(iz1,jz2);
595 dx13 = _mm_sub_pd(ix1,jx3);
596 dy13 = _mm_sub_pd(iy1,jy3);
597 dz13 = _mm_sub_pd(iz1,jz3);
598 dx21 = _mm_sub_pd(ix2,jx1);
599 dy21 = _mm_sub_pd(iy2,jy1);
600 dz21 = _mm_sub_pd(iz2,jz1);
601 dx22 = _mm_sub_pd(ix2,jx2);
602 dy22 = _mm_sub_pd(iy2,jy2);
603 dz22 = _mm_sub_pd(iz2,jz2);
604 dx23 = _mm_sub_pd(ix2,jx3);
605 dy23 = _mm_sub_pd(iy2,jy3);
606 dz23 = _mm_sub_pd(iz2,jz3);
607 dx31 = _mm_sub_pd(ix3,jx1);
608 dy31 = _mm_sub_pd(iy3,jy1);
609 dz31 = _mm_sub_pd(iz3,jz1);
610 dx32 = _mm_sub_pd(ix3,jx2);
611 dy32 = _mm_sub_pd(iy3,jy2);
612 dz32 = _mm_sub_pd(iz3,jz2);
613 dx33 = _mm_sub_pd(ix3,jx3);
614 dy33 = _mm_sub_pd(iy3,jy3);
615 dz33 = _mm_sub_pd(iz3,jz3);
616
617 /* Calculate squared distance and things based on it */
618 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
619 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
620 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
621 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
622 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
623 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
624 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
625 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
626 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
627 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
628
629 rinv11 = gmx_mm_invsqrt_pd(rsq11);
630 rinv12 = gmx_mm_invsqrt_pd(rsq12);
631 rinv13 = gmx_mm_invsqrt_pd(rsq13);
632 rinv21 = gmx_mm_invsqrt_pd(rsq21);
633 rinv22 = gmx_mm_invsqrt_pd(rsq22);
634 rinv23 = gmx_mm_invsqrt_pd(rsq23);
635 rinv31 = gmx_mm_invsqrt_pd(rsq31);
636 rinv32 = gmx_mm_invsqrt_pd(rsq32);
637 rinv33 = gmx_mm_invsqrt_pd(rsq33);
638
639 rinvsq00 = gmx_mm_inv_pd(rsq00);
640 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
641 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
642 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
643 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
644 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
645 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
646 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
647 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
648 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
649
650 fjx0 = _mm_setzero_pd();
651 fjy0 = _mm_setzero_pd();
652 fjz0 = _mm_setzero_pd();
653 fjx1 = _mm_setzero_pd();
654 fjy1 = _mm_setzero_pd();
655 fjz1 = _mm_setzero_pd();
656 fjx2 = _mm_setzero_pd();
657 fjy2 = _mm_setzero_pd();
658 fjz2 = _mm_setzero_pd();
659 fjx3 = _mm_setzero_pd();
660 fjy3 = _mm_setzero_pd();
661 fjz3 = _mm_setzero_pd();
662
663 /**************************
664 * CALCULATE INTERACTIONS *
665 **************************/
666
667 /* LENNARD-JONES DISPERSION/REPULSION */
668
669 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
670 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
671 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
672 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
673 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
674
675 /* Update potential sum for this i atom from the interaction with this j atom. */
676 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
677 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
678
679 fscal = fvdw;
680
681 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
682
683 /* Calculate temporary vectorial force */
684 tx = _mm_mul_pd(fscal,dx00);
685 ty = _mm_mul_pd(fscal,dy00);
686 tz = _mm_mul_pd(fscal,dz00);
687
688 /* Update vectorial force */
689 fix0 = _mm_add_pd(fix0,tx);
690 fiy0 = _mm_add_pd(fiy0,ty);
691 fiz0 = _mm_add_pd(fiz0,tz);
692
693 fjx0 = _mm_add_pd(fjx0,tx);
694 fjy0 = _mm_add_pd(fjy0,ty);
695 fjz0 = _mm_add_pd(fjz0,tz);
696
697 /**************************
698 * CALCULATE INTERACTIONS *
699 **************************/
700
701 /* COULOMB ELECTROSTATICS */
702 velec = _mm_mul_pd(qq11,rinv11);
703 felec = _mm_mul_pd(velec,rinvsq11);
704
705 /* Update potential sum for this i atom from the interaction with this j atom. */
706 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
707 velecsum = _mm_add_pd(velecsum,velec);
708
709 fscal = felec;
710
711 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
712
713 /* Calculate temporary vectorial force */
714 tx = _mm_mul_pd(fscal,dx11);
715 ty = _mm_mul_pd(fscal,dy11);
716 tz = _mm_mul_pd(fscal,dz11);
717
718 /* Update vectorial force */
719 fix1 = _mm_add_pd(fix1,tx);
720 fiy1 = _mm_add_pd(fiy1,ty);
721 fiz1 = _mm_add_pd(fiz1,tz);
722
723 fjx1 = _mm_add_pd(fjx1,tx);
724 fjy1 = _mm_add_pd(fjy1,ty);
725 fjz1 = _mm_add_pd(fjz1,tz);
726
727 /**************************
728 * CALCULATE INTERACTIONS *
729 **************************/
730
731 /* COULOMB ELECTROSTATICS */
732 velec = _mm_mul_pd(qq12,rinv12);
733 felec = _mm_mul_pd(velec,rinvsq12);
734
735 /* Update potential sum for this i atom from the interaction with this j atom. */
736 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
737 velecsum = _mm_add_pd(velecsum,velec);
738
739 fscal = felec;
740
741 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
742
743 /* Calculate temporary vectorial force */
744 tx = _mm_mul_pd(fscal,dx12);
745 ty = _mm_mul_pd(fscal,dy12);
746 tz = _mm_mul_pd(fscal,dz12);
747
748 /* Update vectorial force */
749 fix1 = _mm_add_pd(fix1,tx);
750 fiy1 = _mm_add_pd(fiy1,ty);
751 fiz1 = _mm_add_pd(fiz1,tz);
752
753 fjx2 = _mm_add_pd(fjx2,tx);
754 fjy2 = _mm_add_pd(fjy2,ty);
755 fjz2 = _mm_add_pd(fjz2,tz);
756
757 /**************************
758 * CALCULATE INTERACTIONS *
759 **************************/
760
761 /* COULOMB ELECTROSTATICS */
762 velec = _mm_mul_pd(qq13,rinv13);
763 felec = _mm_mul_pd(velec,rinvsq13);
764
765 /* Update potential sum for this i atom from the interaction with this j atom. */
766 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
767 velecsum = _mm_add_pd(velecsum,velec);
768
769 fscal = felec;
770
771 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
772
773 /* Calculate temporary vectorial force */
774 tx = _mm_mul_pd(fscal,dx13);
775 ty = _mm_mul_pd(fscal,dy13);
776 tz = _mm_mul_pd(fscal,dz13);
777
778 /* Update vectorial force */
779 fix1 = _mm_add_pd(fix1,tx);
780 fiy1 = _mm_add_pd(fiy1,ty);
781 fiz1 = _mm_add_pd(fiz1,tz);
782
783 fjx3 = _mm_add_pd(fjx3,tx);
784 fjy3 = _mm_add_pd(fjy3,ty);
785 fjz3 = _mm_add_pd(fjz3,tz);
786
787 /**************************
788 * CALCULATE INTERACTIONS *
789 **************************/
790
791 /* COULOMB ELECTROSTATICS */
792 velec = _mm_mul_pd(qq21,rinv21);
793 felec = _mm_mul_pd(velec,rinvsq21);
794
795 /* Update potential sum for this i atom from the interaction with this j atom. */
796 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
797 velecsum = _mm_add_pd(velecsum,velec);
798
799 fscal = felec;
800
801 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
802
803 /* Calculate temporary vectorial force */
804 tx = _mm_mul_pd(fscal,dx21);
805 ty = _mm_mul_pd(fscal,dy21);
806 tz = _mm_mul_pd(fscal,dz21);
807
808 /* Update vectorial force */
809 fix2 = _mm_add_pd(fix2,tx);
810 fiy2 = _mm_add_pd(fiy2,ty);
811 fiz2 = _mm_add_pd(fiz2,tz);
812
813 fjx1 = _mm_add_pd(fjx1,tx);
814 fjy1 = _mm_add_pd(fjy1,ty);
815 fjz1 = _mm_add_pd(fjz1,tz);
816
817 /**************************
818 * CALCULATE INTERACTIONS *
819 **************************/
820
821 /* COULOMB ELECTROSTATICS */
822 velec = _mm_mul_pd(qq22,rinv22);
823 felec = _mm_mul_pd(velec,rinvsq22);
824
825 /* Update potential sum for this i atom from the interaction with this j atom. */
826 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
827 velecsum = _mm_add_pd(velecsum,velec);
828
829 fscal = felec;
830
831 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
832
833 /* Calculate temporary vectorial force */
834 tx = _mm_mul_pd(fscal,dx22);
835 ty = _mm_mul_pd(fscal,dy22);
836 tz = _mm_mul_pd(fscal,dz22);
837
838 /* Update vectorial force */
839 fix2 = _mm_add_pd(fix2,tx);
840 fiy2 = _mm_add_pd(fiy2,ty);
841 fiz2 = _mm_add_pd(fiz2,tz);
842
843 fjx2 = _mm_add_pd(fjx2,tx);
844 fjy2 = _mm_add_pd(fjy2,ty);
845 fjz2 = _mm_add_pd(fjz2,tz);
846
847 /**************************
848 * CALCULATE INTERACTIONS *
849 **************************/
850
851 /* COULOMB ELECTROSTATICS */
852 velec = _mm_mul_pd(qq23,rinv23);
853 felec = _mm_mul_pd(velec,rinvsq23);
854
855 /* Update potential sum for this i atom from the interaction with this j atom. */
856 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
857 velecsum = _mm_add_pd(velecsum,velec);
858
859 fscal = felec;
860
861 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
862
863 /* Calculate temporary vectorial force */
864 tx = _mm_mul_pd(fscal,dx23);
865 ty = _mm_mul_pd(fscal,dy23);
866 tz = _mm_mul_pd(fscal,dz23);
867
868 /* Update vectorial force */
869 fix2 = _mm_add_pd(fix2,tx);
870 fiy2 = _mm_add_pd(fiy2,ty);
871 fiz2 = _mm_add_pd(fiz2,tz);
872
873 fjx3 = _mm_add_pd(fjx3,tx);
874 fjy3 = _mm_add_pd(fjy3,ty);
875 fjz3 = _mm_add_pd(fjz3,tz);
876
877 /**************************
878 * CALCULATE INTERACTIONS *
879 **************************/
880
881 /* COULOMB ELECTROSTATICS */
882 velec = _mm_mul_pd(qq31,rinv31);
883 felec = _mm_mul_pd(velec,rinvsq31);
884
885 /* Update potential sum for this i atom from the interaction with this j atom. */
886 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
887 velecsum = _mm_add_pd(velecsum,velec);
888
889 fscal = felec;
890
891 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
892
893 /* Calculate temporary vectorial force */
894 tx = _mm_mul_pd(fscal,dx31);
895 ty = _mm_mul_pd(fscal,dy31);
896 tz = _mm_mul_pd(fscal,dz31);
897
898 /* Update vectorial force */
899 fix3 = _mm_add_pd(fix3,tx);
900 fiy3 = _mm_add_pd(fiy3,ty);
901 fiz3 = _mm_add_pd(fiz3,tz);
902
903 fjx1 = _mm_add_pd(fjx1,tx);
904 fjy1 = _mm_add_pd(fjy1,ty);
905 fjz1 = _mm_add_pd(fjz1,tz);
906
907 /**************************
908 * CALCULATE INTERACTIONS *
909 **************************/
910
911 /* COULOMB ELECTROSTATICS */
912 velec = _mm_mul_pd(qq32,rinv32);
913 felec = _mm_mul_pd(velec,rinvsq32);
914
915 /* Update potential sum for this i atom from the interaction with this j atom. */
916 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
917 velecsum = _mm_add_pd(velecsum,velec);
918
919 fscal = felec;
920
921 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
922
923 /* Calculate temporary vectorial force */
924 tx = _mm_mul_pd(fscal,dx32);
925 ty = _mm_mul_pd(fscal,dy32);
926 tz = _mm_mul_pd(fscal,dz32);
927
928 /* Update vectorial force */
929 fix3 = _mm_add_pd(fix3,tx);
930 fiy3 = _mm_add_pd(fiy3,ty);
931 fiz3 = _mm_add_pd(fiz3,tz);
932
933 fjx2 = _mm_add_pd(fjx2,tx);
934 fjy2 = _mm_add_pd(fjy2,ty);
935 fjz2 = _mm_add_pd(fjz2,tz);
936
937 /**************************
938 * CALCULATE INTERACTIONS *
939 **************************/
940
941 /* COULOMB ELECTROSTATICS */
942 velec = _mm_mul_pd(qq33,rinv33);
943 felec = _mm_mul_pd(velec,rinvsq33);
944
945 /* Update potential sum for this i atom from the interaction with this j atom. */
946 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
947 velecsum = _mm_add_pd(velecsum,velec);
948
949 fscal = felec;
950
951 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
952
953 /* Calculate temporary vectorial force */
954 tx = _mm_mul_pd(fscal,dx33);
955 ty = _mm_mul_pd(fscal,dy33);
956 tz = _mm_mul_pd(fscal,dz33);
957
958 /* Update vectorial force */
959 fix3 = _mm_add_pd(fix3,tx);
960 fiy3 = _mm_add_pd(fiy3,ty);
961 fiz3 = _mm_add_pd(fiz3,tz);
962
963 fjx3 = _mm_add_pd(fjx3,tx);
964 fjy3 = _mm_add_pd(fjy3,ty);
965 fjz3 = _mm_add_pd(fjz3,tz);
966
967 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
968
969 /* Inner loop uses 287 flops */
970 }
971
972 /* End of innermost loop */
973
974 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
975 f+i_coord_offset,fshift+i_shift_offset);
976
977 ggid = gid[iidx];
978 /* Update potential energies */
979 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
980 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
981
982 /* Increment number of inner iterations */
983 inneriter += j_index_end - j_index_start;
984
985 /* Outer loop uses 26 flops */
986 }
987
988 /* Increment number of outer iterations */
989 outeriter += nri;
990
991 /* Update outer/inner flops */
992
993 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*287);
994 }
995 /*
996 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse2_double
997 * Electrostatics interaction: Coulomb
998 * VdW interaction: LennardJones
999 * Geometry: Water4-Water4
1000 * Calculate force/pot: Force
1001 */
1002 void
1003 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse2_double
1004 (t_nblist * gmx_restrict nlist,
1005 rvec * gmx_restrict xx,
1006 rvec * gmx_restrict ff,
1007 t_forcerec * gmx_restrict fr,
1008 t_mdatoms * gmx_restrict mdatoms,
1009 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1010 t_nrnb * gmx_restrict nrnb)
1011 {
1012 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1013 * just 0 for non-waters.
1014 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1015 * jnr indices corresponding to data put in the four positions in the SIMD register.
1016 */
1017 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1018 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1019 int jnrA,jnrB;
1020 int j_coord_offsetA,j_coord_offsetB;
1021 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1022 real rcutoff_scalar;
1023 real *shiftvec,*fshift,*x,*f;
1024 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1025 int vdwioffset0;
1026 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1027 int vdwioffset1;
1028 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1029 int vdwioffset2;
1030 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1031 int vdwioffset3;
1032 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1033 int vdwjidx0A,vdwjidx0B;
1034 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1035 int vdwjidx1A,vdwjidx1B;
1036 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1037 int vdwjidx2A,vdwjidx2B;
1038 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1039 int vdwjidx3A,vdwjidx3B;
1040 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1041 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1042 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1043 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1044 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1045 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1046 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1047 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1048 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1049 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1050 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1051 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1052 real *charge;
1053 int nvdwtype;
1054 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1055 int *vdwtype;
1056 real *vdwparam;
1057 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1058 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1059 __m128d dummy_mask,cutoff_mask;
1060 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1061 __m128d one = _mm_set1_pd(1.0);
1062 __m128d two = _mm_set1_pd(2.0);
1063 x = xx[0];
1064 f = ff[0];
1065
1066 nri = nlist->nri;
1067 iinr = nlist->iinr;
1068 jindex = nlist->jindex;
1069 jjnr = nlist->jjnr;
1070 shiftidx = nlist->shift;
1071 gid = nlist->gid;
1072 shiftvec = fr->shift_vec[0];
1073 fshift = fr->fshift[0];
1074 facel = _mm_set1_pd(fr->epsfac);
1075 charge = mdatoms->chargeA;
1076 nvdwtype = fr->ntype;
1077 vdwparam = fr->nbfp;
1078 vdwtype = mdatoms->typeA;
1079
1080 /* Setup water-specific parameters */
1081 inr = nlist->iinr[0];
1082 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1083 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1084 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1085 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1086
1087 jq1 = _mm_set1_pd(charge[inr+1]);
1088 jq2 = _mm_set1_pd(charge[inr+2]);
1089 jq3 = _mm_set1_pd(charge[inr+3]);
1090 vdwjidx0A = 2*vdwtype[inr+0];
1091 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1092 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1093 qq11 = _mm_mul_pd(iq1,jq1);
1094 qq12 = _mm_mul_pd(iq1,jq2);
1095 qq13 = _mm_mul_pd(iq1,jq3);
1096 qq21 = _mm_mul_pd(iq2,jq1);
1097 qq22 = _mm_mul_pd(iq2,jq2);
1098 qq23 = _mm_mul_pd(iq2,jq3);
1099 qq31 = _mm_mul_pd(iq3,jq1);
1100 qq32 = _mm_mul_pd(iq3,jq2);
1101 qq33 = _mm_mul_pd(iq3,jq3);
1102
1103 /* Avoid stupid compiler warnings */
1104 jnrA = jnrB = 0;
1105 j_coord_offsetA = 0;
1106 j_coord_offsetB = 0;
1107
1108 outeriter = 0;
1109 inneriter = 0;
1110
1111 /* Start outer loop over neighborlists */
1112 for(iidx=0; iidx<nri; iidx++)
1113 {
1114 /* Load shift vector for this list */
1115 i_shift_offset = DIM*shiftidx[iidx];
1116
1117 /* Load limits for loop over neighbors */
1118 j_index_start = jindex[iidx];
1119 j_index_end = jindex[iidx+1];
1120
1121 /* Get outer coordinate index */
1122 inr = iinr[iidx];
1123 i_coord_offset = DIM*inr;
1124
1125 /* Load i particle coords and add shift vector */
1126 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1127 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1128
1129 fix0 = _mm_setzero_pd();
1130 fiy0 = _mm_setzero_pd();
1131 fiz0 = _mm_setzero_pd();
1132 fix1 = _mm_setzero_pd();
1133 fiy1 = _mm_setzero_pd();
1134 fiz1 = _mm_setzero_pd();
1135 fix2 = _mm_setzero_pd();
1136 fiy2 = _mm_setzero_pd();
1137 fiz2 = _mm_setzero_pd();
1138 fix3 = _mm_setzero_pd();
1139 fiy3 = _mm_setzero_pd();
1140 fiz3 = _mm_setzero_pd();
1141
1142 /* Start inner kernel loop */
1143 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1144 {
1145
1146 /* Get j neighbor index, and coordinate index */
1147 jnrA = jjnr[jidx];
1148 jnrB = jjnr[jidx+1];
1149 j_coord_offsetA = DIM*jnrA;
1150 j_coord_offsetB = DIM*jnrB;
1151
1152 /* load j atom coordinates */
1153 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1154 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1155 &jy2,&jz2,&jx3,&jy3,&jz3);
1156
1157 /* Calculate displacement vector */
1158 dx00 = _mm_sub_pd(ix0,jx0);
1159 dy00 = _mm_sub_pd(iy0,jy0);
1160 dz00 = _mm_sub_pd(iz0,jz0);
1161 dx11 = _mm_sub_pd(ix1,jx1);
1162 dy11 = _mm_sub_pd(iy1,jy1);
1163 dz11 = _mm_sub_pd(iz1,jz1);
1164 dx12 = _mm_sub_pd(ix1,jx2);
1165 dy12 = _mm_sub_pd(iy1,jy2);
1166 dz12 = _mm_sub_pd(iz1,jz2);
1167 dx13 = _mm_sub_pd(ix1,jx3);
1168 dy13 = _mm_sub_pd(iy1,jy3);
1169 dz13 = _mm_sub_pd(iz1,jz3);
1170 dx21 = _mm_sub_pd(ix2,jx1);
1171 dy21 = _mm_sub_pd(iy2,jy1);
1172 dz21 = _mm_sub_pd(iz2,jz1);
1173 dx22 = _mm_sub_pd(ix2,jx2);
1174 dy22 = _mm_sub_pd(iy2,jy2);
1175 dz22 = _mm_sub_pd(iz2,jz2);
1176 dx23 = _mm_sub_pd(ix2,jx3);
1177 dy23 = _mm_sub_pd(iy2,jy3);
1178 dz23 = _mm_sub_pd(iz2,jz3);
1179 dx31 = _mm_sub_pd(ix3,jx1);
1180 dy31 = _mm_sub_pd(iy3,jy1);
1181 dz31 = _mm_sub_pd(iz3,jz1);
1182 dx32 = _mm_sub_pd(ix3,jx2);
1183 dy32 = _mm_sub_pd(iy3,jy2);
1184 dz32 = _mm_sub_pd(iz3,jz2);
1185 dx33 = _mm_sub_pd(ix3,jx3);
1186 dy33 = _mm_sub_pd(iy3,jy3);
1187 dz33 = _mm_sub_pd(iz3,jz3);
1188
1189 /* Calculate squared distance and things based on it */
1190 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1191 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1192 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1193 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1194 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1195 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1196 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1197 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1198 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1199 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1200
1201 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1202 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1203 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1204 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1205 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1206 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1207 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1208 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1209 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1210
1211 rinvsq00 = gmx_mm_inv_pd(rsq00);
1212 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1213 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1214 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1215 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1216 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1217 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1218 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1219 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1220 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1221
1222 fjx0 = _mm_setzero_pd();
1223 fjy0 = _mm_setzero_pd();
1224 fjz0 = _mm_setzero_pd();
1225 fjx1 = _mm_setzero_pd();
1226 fjy1 = _mm_setzero_pd();
1227 fjz1 = _mm_setzero_pd();
1228 fjx2 = _mm_setzero_pd();
1229 fjy2 = _mm_setzero_pd();
1230 fjz2 = _mm_setzero_pd();
1231 fjx3 = _mm_setzero_pd();
1232 fjy3 = _mm_setzero_pd();
1233 fjz3 = _mm_setzero_pd();
1234
1235 /**************************
1236 * CALCULATE INTERACTIONS *
1237 **************************/
1238
1239 /* LENNARD-JONES DISPERSION/REPULSION */
1240
1241 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1242 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1243
1244 fscal = fvdw;
1245
1246 /* Calculate temporary vectorial force */
1247 tx = _mm_mul_pd(fscal,dx00);
1248 ty = _mm_mul_pd(fscal,dy00);
1249 tz = _mm_mul_pd(fscal,dz00);
1250
1251 /* Update vectorial force */
1252 fix0 = _mm_add_pd(fix0,tx);
1253 fiy0 = _mm_add_pd(fiy0,ty);
1254 fiz0 = _mm_add_pd(fiz0,tz);
1255
1256 fjx0 = _mm_add_pd(fjx0,tx);
1257 fjy0 = _mm_add_pd(fjy0,ty);
1258 fjz0 = _mm_add_pd(fjz0,tz);
1259
1260 /**************************
1261 * CALCULATE INTERACTIONS *
1262 **************************/
1263
1264 /* COULOMB ELECTROSTATICS */
1265 velec = _mm_mul_pd(qq11,rinv11);
1266 felec = _mm_mul_pd(velec,rinvsq11);
1267
1268 fscal = felec;
1269
1270 /* Calculate temporary vectorial force */
1271 tx = _mm_mul_pd(fscal,dx11);
1272 ty = _mm_mul_pd(fscal,dy11);
1273 tz = _mm_mul_pd(fscal,dz11);
1274
1275 /* Update vectorial force */
1276 fix1 = _mm_add_pd(fix1,tx);
1277 fiy1 = _mm_add_pd(fiy1,ty);
1278 fiz1 = _mm_add_pd(fiz1,tz);
1279
1280 fjx1 = _mm_add_pd(fjx1,tx);
1281 fjy1 = _mm_add_pd(fjy1,ty);
1282 fjz1 = _mm_add_pd(fjz1,tz);
1283
1284 /**************************
1285 * CALCULATE INTERACTIONS *
1286 **************************/
1287
1288 /* COULOMB ELECTROSTATICS */
1289 velec = _mm_mul_pd(qq12,rinv12);
1290 felec = _mm_mul_pd(velec,rinvsq12);
1291
1292 fscal = felec;
1293
1294 /* Calculate temporary vectorial force */
1295 tx = _mm_mul_pd(fscal,dx12);
1296 ty = _mm_mul_pd(fscal,dy12);
1297 tz = _mm_mul_pd(fscal,dz12);
1298
1299 /* Update vectorial force */
1300 fix1 = _mm_add_pd(fix1,tx);
1301 fiy1 = _mm_add_pd(fiy1,ty);
1302 fiz1 = _mm_add_pd(fiz1,tz);
1303
1304 fjx2 = _mm_add_pd(fjx2,tx);
1305 fjy2 = _mm_add_pd(fjy2,ty);
1306 fjz2 = _mm_add_pd(fjz2,tz);
1307
1308 /**************************
1309 * CALCULATE INTERACTIONS *
1310 **************************/
1311
1312 /* COULOMB ELECTROSTATICS */
1313 velec = _mm_mul_pd(qq13,rinv13);
1314 felec = _mm_mul_pd(velec,rinvsq13);
1315
1316 fscal = felec;
1317
1318 /* Calculate temporary vectorial force */
1319 tx = _mm_mul_pd(fscal,dx13);
1320 ty = _mm_mul_pd(fscal,dy13);
1321 tz = _mm_mul_pd(fscal,dz13);
1322
1323 /* Update vectorial force */
1324 fix1 = _mm_add_pd(fix1,tx);
1325 fiy1 = _mm_add_pd(fiy1,ty);
1326 fiz1 = _mm_add_pd(fiz1,tz);
1327
1328 fjx3 = _mm_add_pd(fjx3,tx);
1329 fjy3 = _mm_add_pd(fjy3,ty);
1330 fjz3 = _mm_add_pd(fjz3,tz);
1331
1332 /**************************
1333 * CALCULATE INTERACTIONS *
1334 **************************/
1335
1336 /* COULOMB ELECTROSTATICS */
1337 velec = _mm_mul_pd(qq21,rinv21);
1338 felec = _mm_mul_pd(velec,rinvsq21);
1339
1340 fscal = felec;
1341
1342 /* Calculate temporary vectorial force */
1343 tx = _mm_mul_pd(fscal,dx21);
1344 ty = _mm_mul_pd(fscal,dy21);
1345 tz = _mm_mul_pd(fscal,dz21);
1346
1347 /* Update vectorial force */
1348 fix2 = _mm_add_pd(fix2,tx);
1349 fiy2 = _mm_add_pd(fiy2,ty);
1350 fiz2 = _mm_add_pd(fiz2,tz);
1351
1352 fjx1 = _mm_add_pd(fjx1,tx);
1353 fjy1 = _mm_add_pd(fjy1,ty);
1354 fjz1 = _mm_add_pd(fjz1,tz);
1355
1356 /**************************
1357 * CALCULATE INTERACTIONS *
1358 **************************/
1359
1360 /* COULOMB ELECTROSTATICS */
1361 velec = _mm_mul_pd(qq22,rinv22);
1362 felec = _mm_mul_pd(velec,rinvsq22);
1363
1364 fscal = felec;
1365
1366 /* Calculate temporary vectorial force */
1367 tx = _mm_mul_pd(fscal,dx22);
1368 ty = _mm_mul_pd(fscal,dy22);
1369 tz = _mm_mul_pd(fscal,dz22);
1370
1371 /* Update vectorial force */
1372 fix2 = _mm_add_pd(fix2,tx);
1373 fiy2 = _mm_add_pd(fiy2,ty);
1374 fiz2 = _mm_add_pd(fiz2,tz);
1375
1376 fjx2 = _mm_add_pd(fjx2,tx);
1377 fjy2 = _mm_add_pd(fjy2,ty);
1378 fjz2 = _mm_add_pd(fjz2,tz);
1379
1380 /**************************
1381 * CALCULATE INTERACTIONS *
1382 **************************/
1383
1384 /* COULOMB ELECTROSTATICS */
1385 velec = _mm_mul_pd(qq23,rinv23);
1386 felec = _mm_mul_pd(velec,rinvsq23);
1387
1388 fscal = felec;
1389
1390 /* Calculate temporary vectorial force */
1391 tx = _mm_mul_pd(fscal,dx23);
1392 ty = _mm_mul_pd(fscal,dy23);
1393 tz = _mm_mul_pd(fscal,dz23);
1394
1395 /* Update vectorial force */
1396 fix2 = _mm_add_pd(fix2,tx);
1397 fiy2 = _mm_add_pd(fiy2,ty);
1398 fiz2 = _mm_add_pd(fiz2,tz);
1399
1400 fjx3 = _mm_add_pd(fjx3,tx);
1401 fjy3 = _mm_add_pd(fjy3,ty);
1402 fjz3 = _mm_add_pd(fjz3,tz);
1403
1404 /**************************
1405 * CALCULATE INTERACTIONS *
1406 **************************/
1407
1408 /* COULOMB ELECTROSTATICS */
1409 velec = _mm_mul_pd(qq31,rinv31);
1410 felec = _mm_mul_pd(velec,rinvsq31);
1411
1412 fscal = felec;
1413
1414 /* Calculate temporary vectorial force */
1415 tx = _mm_mul_pd(fscal,dx31);
1416 ty = _mm_mul_pd(fscal,dy31);
1417 tz = _mm_mul_pd(fscal,dz31);
1418
1419 /* Update vectorial force */
1420 fix3 = _mm_add_pd(fix3,tx);
1421 fiy3 = _mm_add_pd(fiy3,ty);
1422 fiz3 = _mm_add_pd(fiz3,tz);
1423
1424 fjx1 = _mm_add_pd(fjx1,tx);
1425 fjy1 = _mm_add_pd(fjy1,ty);
1426 fjz1 = _mm_add_pd(fjz1,tz);
1427
1428 /**************************
1429 * CALCULATE INTERACTIONS *
1430 **************************/
1431
1432 /* COULOMB ELECTROSTATICS */
1433 velec = _mm_mul_pd(qq32,rinv32);
1434 felec = _mm_mul_pd(velec,rinvsq32);
1435
1436 fscal = felec;
1437
1438 /* Calculate temporary vectorial force */
1439 tx = _mm_mul_pd(fscal,dx32);
1440 ty = _mm_mul_pd(fscal,dy32);
1441 tz = _mm_mul_pd(fscal,dz32);
1442
1443 /* Update vectorial force */
1444 fix3 = _mm_add_pd(fix3,tx);
1445 fiy3 = _mm_add_pd(fiy3,ty);
1446 fiz3 = _mm_add_pd(fiz3,tz);
1447
1448 fjx2 = _mm_add_pd(fjx2,tx);
1449 fjy2 = _mm_add_pd(fjy2,ty);
1450 fjz2 = _mm_add_pd(fjz2,tz);
1451
1452 /**************************
1453 * CALCULATE INTERACTIONS *
1454 **************************/
1455
1456 /* COULOMB ELECTROSTATICS */
1457 velec = _mm_mul_pd(qq33,rinv33);
1458 felec = _mm_mul_pd(velec,rinvsq33);
1459
1460 fscal = felec;
1461
1462 /* Calculate temporary vectorial force */
1463 tx = _mm_mul_pd(fscal,dx33);
1464 ty = _mm_mul_pd(fscal,dy33);
1465 tz = _mm_mul_pd(fscal,dz33);
1466
1467 /* Update vectorial force */
1468 fix3 = _mm_add_pd(fix3,tx);
1469 fiy3 = _mm_add_pd(fiy3,ty);
1470 fiz3 = _mm_add_pd(fiz3,tz);
1471
1472 fjx3 = _mm_add_pd(fjx3,tx);
1473 fjy3 = _mm_add_pd(fjy3,ty);
1474 fjz3 = _mm_add_pd(fjz3,tz);
1475
1476 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);
1477
1478 /* Inner loop uses 273 flops */
1479 }
1480
1481 if(jidx<j_index_end)
1482 {
1483
1484 jnrA = jjnr[jidx];
1485 j_coord_offsetA = DIM*jnrA;
1486
1487 /* load j atom coordinates */
1488 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1489 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1490 &jy2,&jz2,&jx3,&jy3,&jz3);
1491
1492 /* Calculate displacement vector */
1493 dx00 = _mm_sub_pd(ix0,jx0);
1494 dy00 = _mm_sub_pd(iy0,jy0);
1495 dz00 = _mm_sub_pd(iz0,jz0);
1496 dx11 = _mm_sub_pd(ix1,jx1);
1497 dy11 = _mm_sub_pd(iy1,jy1);
1498 dz11 = _mm_sub_pd(iz1,jz1);
1499 dx12 = _mm_sub_pd(ix1,jx2);
1500 dy12 = _mm_sub_pd(iy1,jy2);
1501 dz12 = _mm_sub_pd(iz1,jz2);
1502 dx13 = _mm_sub_pd(ix1,jx3);
1503 dy13 = _mm_sub_pd(iy1,jy3);
1504 dz13 = _mm_sub_pd(iz1,jz3);
1505 dx21 = _mm_sub_pd(ix2,jx1);
1506 dy21 = _mm_sub_pd(iy2,jy1);
1507 dz21 = _mm_sub_pd(iz2,jz1);
1508 dx22 = _mm_sub_pd(ix2,jx2);
1509 dy22 = _mm_sub_pd(iy2,jy2);
1510 dz22 = _mm_sub_pd(iz2,jz2);
1511 dx23 = _mm_sub_pd(ix2,jx3);
1512 dy23 = _mm_sub_pd(iy2,jy3);
1513 dz23 = _mm_sub_pd(iz2,jz3);
1514 dx31 = _mm_sub_pd(ix3,jx1);
1515 dy31 = _mm_sub_pd(iy3,jy1);
1516 dz31 = _mm_sub_pd(iz3,jz1);
1517 dx32 = _mm_sub_pd(ix3,jx2);
1518 dy32 = _mm_sub_pd(iy3,jy2);
1519 dz32 = _mm_sub_pd(iz3,jz2);
1520 dx33 = _mm_sub_pd(ix3,jx3);
1521 dy33 = _mm_sub_pd(iy3,jy3);
1522 dz33 = _mm_sub_pd(iz3,jz3);
1523
1524 /* Calculate squared distance and things based on it */
1525 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1526 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1527 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1528 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1529 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1530 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1531 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1532 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1533 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1534 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1535
1536 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1537 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1538 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1539 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1540 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1541 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1542 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1543 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1544 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1545
1546 rinvsq00 = gmx_mm_inv_pd(rsq00);
1547 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1548 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1549 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1550 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1551 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1552 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1553 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1554 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1555 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1556
1557 fjx0 = _mm_setzero_pd();
1558 fjy0 = _mm_setzero_pd();
1559 fjz0 = _mm_setzero_pd();
1560 fjx1 = _mm_setzero_pd();
1561 fjy1 = _mm_setzero_pd();
1562 fjz1 = _mm_setzero_pd();
1563 fjx2 = _mm_setzero_pd();
1564 fjy2 = _mm_setzero_pd();
1565 fjz2 = _mm_setzero_pd();
1566 fjx3 = _mm_setzero_pd();
1567 fjy3 = _mm_setzero_pd();
1568 fjz3 = _mm_setzero_pd();
1569
1570 /**************************
1571 * CALCULATE INTERACTIONS *
1572 **************************/
1573
1574 /* LENNARD-JONES DISPERSION/REPULSION */
1575
1576 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1577 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1578
1579 fscal = fvdw;
1580
1581 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1582
1583 /* Calculate temporary vectorial force */
1584 tx = _mm_mul_pd(fscal,dx00);
1585 ty = _mm_mul_pd(fscal,dy00);
1586 tz = _mm_mul_pd(fscal,dz00);
1587
1588 /* Update vectorial force */
1589 fix0 = _mm_add_pd(fix0,tx);
1590 fiy0 = _mm_add_pd(fiy0,ty);
1591 fiz0 = _mm_add_pd(fiz0,tz);
1592
1593 fjx0 = _mm_add_pd(fjx0,tx);
1594 fjy0 = _mm_add_pd(fjy0,ty);
1595 fjz0 = _mm_add_pd(fjz0,tz);
1596
1597 /**************************
1598 * CALCULATE INTERACTIONS *
1599 **************************/
1600
1601 /* COULOMB ELECTROSTATICS */
1602 velec = _mm_mul_pd(qq11,rinv11);
1603 felec = _mm_mul_pd(velec,rinvsq11);
1604
1605 fscal = felec;
1606
1607 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1608
1609 /* Calculate temporary vectorial force */
1610 tx = _mm_mul_pd(fscal,dx11);
1611 ty = _mm_mul_pd(fscal,dy11);
1612 tz = _mm_mul_pd(fscal,dz11);
1613
1614 /* Update vectorial force */
1615 fix1 = _mm_add_pd(fix1,tx);
1616 fiy1 = _mm_add_pd(fiy1,ty);
1617 fiz1 = _mm_add_pd(fiz1,tz);
1618
1619 fjx1 = _mm_add_pd(fjx1,tx);
1620 fjy1 = _mm_add_pd(fjy1,ty);
1621 fjz1 = _mm_add_pd(fjz1,tz);
1622
1623 /**************************
1624 * CALCULATE INTERACTIONS *
1625 **************************/
1626
1627 /* COULOMB ELECTROSTATICS */
1628 velec = _mm_mul_pd(qq12,rinv12);
1629 felec = _mm_mul_pd(velec,rinvsq12);
1630
1631 fscal = felec;
1632
1633 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1634
1635 /* Calculate temporary vectorial force */
1636 tx = _mm_mul_pd(fscal,dx12);
1637 ty = _mm_mul_pd(fscal,dy12);
1638 tz = _mm_mul_pd(fscal,dz12);
1639
1640 /* Update vectorial force */
1641 fix1 = _mm_add_pd(fix1,tx);
1642 fiy1 = _mm_add_pd(fiy1,ty);
1643 fiz1 = _mm_add_pd(fiz1,tz);
1644
1645 fjx2 = _mm_add_pd(fjx2,tx);
1646 fjy2 = _mm_add_pd(fjy2,ty);
1647 fjz2 = _mm_add_pd(fjz2,tz);
1648
1649 /**************************
1650 * CALCULATE INTERACTIONS *
1651 **************************/
1652
1653 /* COULOMB ELECTROSTATICS */
1654 velec = _mm_mul_pd(qq13,rinv13);
1655 felec = _mm_mul_pd(velec,rinvsq13);
1656
1657 fscal = felec;
1658
1659 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1660
1661 /* Calculate temporary vectorial force */
1662 tx = _mm_mul_pd(fscal,dx13);
1663 ty = _mm_mul_pd(fscal,dy13);
1664 tz = _mm_mul_pd(fscal,dz13);
1665
1666 /* Update vectorial force */
1667 fix1 = _mm_add_pd(fix1,tx);
1668 fiy1 = _mm_add_pd(fiy1,ty);
1669 fiz1 = _mm_add_pd(fiz1,tz);
1670
1671 fjx3 = _mm_add_pd(fjx3,tx);
1672 fjy3 = _mm_add_pd(fjy3,ty);
1673 fjz3 = _mm_add_pd(fjz3,tz);
1674
1675 /**************************
1676 * CALCULATE INTERACTIONS *
1677 **************************/
1678
1679 /* COULOMB ELECTROSTATICS */
1680 velec = _mm_mul_pd(qq21,rinv21);
1681 felec = _mm_mul_pd(velec,rinvsq21);
1682
1683 fscal = felec;
1684
1685 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1686
1687 /* Calculate temporary vectorial force */
1688 tx = _mm_mul_pd(fscal,dx21);
1689 ty = _mm_mul_pd(fscal,dy21);
1690 tz = _mm_mul_pd(fscal,dz21);
1691
1692 /* Update vectorial force */
1693 fix2 = _mm_add_pd(fix2,tx);
1694 fiy2 = _mm_add_pd(fiy2,ty);
1695 fiz2 = _mm_add_pd(fiz2,tz);
1696
1697 fjx1 = _mm_add_pd(fjx1,tx);
1698 fjy1 = _mm_add_pd(fjy1,ty);
1699 fjz1 = _mm_add_pd(fjz1,tz);
1700
1701 /**************************
1702 * CALCULATE INTERACTIONS *
1703 **************************/
1704
1705 /* COULOMB ELECTROSTATICS */
1706 velec = _mm_mul_pd(qq22,rinv22);
1707 felec = _mm_mul_pd(velec,rinvsq22);
1708
1709 fscal = felec;
1710
1711 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1712
1713 /* Calculate temporary vectorial force */
1714 tx = _mm_mul_pd(fscal,dx22);
1715 ty = _mm_mul_pd(fscal,dy22);
1716 tz = _mm_mul_pd(fscal,dz22);
1717
1718 /* Update vectorial force */
1719 fix2 = _mm_add_pd(fix2,tx);
1720 fiy2 = _mm_add_pd(fiy2,ty);
1721 fiz2 = _mm_add_pd(fiz2,tz);
1722
1723 fjx2 = _mm_add_pd(fjx2,tx);
1724 fjy2 = _mm_add_pd(fjy2,ty);
1725 fjz2 = _mm_add_pd(fjz2,tz);
1726
1727 /**************************
1728 * CALCULATE INTERACTIONS *
1729 **************************/
1730
1731 /* COULOMB ELECTROSTATICS */
1732 velec = _mm_mul_pd(qq23,rinv23);
1733 felec = _mm_mul_pd(velec,rinvsq23);
1734
1735 fscal = felec;
1736
1737 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1738
1739 /* Calculate temporary vectorial force */
1740 tx = _mm_mul_pd(fscal,dx23);
1741 ty = _mm_mul_pd(fscal,dy23);
1742 tz = _mm_mul_pd(fscal,dz23);
1743
1744 /* Update vectorial force */
1745 fix2 = _mm_add_pd(fix2,tx);
1746 fiy2 = _mm_add_pd(fiy2,ty);
1747 fiz2 = _mm_add_pd(fiz2,tz);
1748
1749 fjx3 = _mm_add_pd(fjx3,tx);
1750 fjy3 = _mm_add_pd(fjy3,ty);
1751 fjz3 = _mm_add_pd(fjz3,tz);
1752
1753 /**************************
1754 * CALCULATE INTERACTIONS *
1755 **************************/
1756
1757 /* COULOMB ELECTROSTATICS */
1758 velec = _mm_mul_pd(qq31,rinv31);
1759 felec = _mm_mul_pd(velec,rinvsq31);
1760
1761 fscal = felec;
1762
1763 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1764
1765 /* Calculate temporary vectorial force */
1766 tx = _mm_mul_pd(fscal,dx31);
1767 ty = _mm_mul_pd(fscal,dy31);
1768 tz = _mm_mul_pd(fscal,dz31);
1769
1770 /* Update vectorial force */
1771 fix3 = _mm_add_pd(fix3,tx);
1772 fiy3 = _mm_add_pd(fiy3,ty);
1773 fiz3 = _mm_add_pd(fiz3,tz);
1774
1775 fjx1 = _mm_add_pd(fjx1,tx);
1776 fjy1 = _mm_add_pd(fjy1,ty);
1777 fjz1 = _mm_add_pd(fjz1,tz);
1778
1779 /**************************
1780 * CALCULATE INTERACTIONS *
1781 **************************/
1782
1783 /* COULOMB ELECTROSTATICS */
1784 velec = _mm_mul_pd(qq32,rinv32);
1785 felec = _mm_mul_pd(velec,rinvsq32);
1786
1787 fscal = felec;
1788
1789 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1790
1791 /* Calculate temporary vectorial force */
1792 tx = _mm_mul_pd(fscal,dx32);
1793 ty = _mm_mul_pd(fscal,dy32);
1794 tz = _mm_mul_pd(fscal,dz32);
1795
1796 /* Update vectorial force */
1797 fix3 = _mm_add_pd(fix3,tx);
1798 fiy3 = _mm_add_pd(fiy3,ty);
1799 fiz3 = _mm_add_pd(fiz3,tz);
1800
1801 fjx2 = _mm_add_pd(fjx2,tx);
1802 fjy2 = _mm_add_pd(fjy2,ty);
1803 fjz2 = _mm_add_pd(fjz2,tz);
1804
1805 /**************************
1806 * CALCULATE INTERACTIONS *
1807 **************************/
1808
1809 /* COULOMB ELECTROSTATICS */
1810 velec = _mm_mul_pd(qq33,rinv33);
1811 felec = _mm_mul_pd(velec,rinvsq33);
1812
1813 fscal = felec;
1814
1815 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1816
1817 /* Calculate temporary vectorial force */
1818 tx = _mm_mul_pd(fscal,dx33);
1819 ty = _mm_mul_pd(fscal,dy33);
1820 tz = _mm_mul_pd(fscal,dz33);
1821
1822 /* Update vectorial force */
1823 fix3 = _mm_add_pd(fix3,tx);
1824 fiy3 = _mm_add_pd(fiy3,ty);
1825 fiz3 = _mm_add_pd(fiz3,tz);
1826
1827 fjx3 = _mm_add_pd(fjx3,tx);
1828 fjy3 = _mm_add_pd(fjy3,ty);
1829 fjz3 = _mm_add_pd(fjz3,tz);
1830
1831 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1832
1833 /* Inner loop uses 273 flops */
1834 }
1835
1836 /* End of innermost loop */
1837
1838 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1839 f+i_coord_offset,fshift+i_shift_offset);
1840
1841 /* Increment number of inner iterations */
1842 inneriter += j_index_end - j_index_start;
1843
1844 /* Outer loop uses 24 flops */
1845 }
1846
1847 /* Increment number of outer iterations */
1848 outeriter += nri;
1849
1850 /* Update outer/inner flops */
1851
1852 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);
1853 }
The ultimate molecular dynamics simulation package