2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013, 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.
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.
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.
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.
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.
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.
36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sse2_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sse2_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B;
93 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B;
95 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B;
97 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
102 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
105 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
106 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
107 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
108 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
111 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
114 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
115 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
117 __m128i ifour = _mm_set1_epi32(4);
118 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
120 __m128d dummy_mask,cutoff_mask;
121 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
122 __m128d one = _mm_set1_pd(1.0);
123 __m128d two = _mm_set1_pd(2.0);
129 jindex = nlist->jindex;
131 shiftidx = nlist->shift;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm_set1_pd(fr->epsfac);
136 charge = mdatoms->chargeA;
137 nvdwtype = fr->ntype;
139 vdwtype = mdatoms->typeA;
141 vftab = kernel_data->table_vdw->data;
142 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
144 /* Setup water-specific parameters */
145 inr = nlist->iinr[0];
146 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
147 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
148 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
149 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
151 jq1 = _mm_set1_pd(charge[inr+1]);
152 jq2 = _mm_set1_pd(charge[inr+2]);
153 jq3 = _mm_set1_pd(charge[inr+3]);
154 vdwjidx0A = 2*vdwtype[inr+0];
155 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
156 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
157 qq11 = _mm_mul_pd(iq1,jq1);
158 qq12 = _mm_mul_pd(iq1,jq2);
159 qq13 = _mm_mul_pd(iq1,jq3);
160 qq21 = _mm_mul_pd(iq2,jq1);
161 qq22 = _mm_mul_pd(iq2,jq2);
162 qq23 = _mm_mul_pd(iq2,jq3);
163 qq31 = _mm_mul_pd(iq3,jq1);
164 qq32 = _mm_mul_pd(iq3,jq2);
165 qq33 = _mm_mul_pd(iq3,jq3);
167 /* Avoid stupid compiler warnings */
175 /* Start outer loop over neighborlists */
176 for(iidx=0; iidx<nri; iidx++)
178 /* Load shift vector for this list */
179 i_shift_offset = DIM*shiftidx[iidx];
181 /* Load limits for loop over neighbors */
182 j_index_start = jindex[iidx];
183 j_index_end = jindex[iidx+1];
185 /* Get outer coordinate index */
187 i_coord_offset = DIM*inr;
189 /* Load i particle coords and add shift vector */
190 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
191 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
193 fix0 = _mm_setzero_pd();
194 fiy0 = _mm_setzero_pd();
195 fiz0 = _mm_setzero_pd();
196 fix1 = _mm_setzero_pd();
197 fiy1 = _mm_setzero_pd();
198 fiz1 = _mm_setzero_pd();
199 fix2 = _mm_setzero_pd();
200 fiy2 = _mm_setzero_pd();
201 fiz2 = _mm_setzero_pd();
202 fix3 = _mm_setzero_pd();
203 fiy3 = _mm_setzero_pd();
204 fiz3 = _mm_setzero_pd();
206 /* Reset potential sums */
207 velecsum = _mm_setzero_pd();
208 vvdwsum = _mm_setzero_pd();
210 /* Start inner kernel loop */
211 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
214 /* Get j neighbor index, and coordinate index */
217 j_coord_offsetA = DIM*jnrA;
218 j_coord_offsetB = DIM*jnrB;
220 /* load j atom coordinates */
221 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
222 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
223 &jy2,&jz2,&jx3,&jy3,&jz3);
225 /* Calculate displacement vector */
226 dx00 = _mm_sub_pd(ix0,jx0);
227 dy00 = _mm_sub_pd(iy0,jy0);
228 dz00 = _mm_sub_pd(iz0,jz0);
229 dx11 = _mm_sub_pd(ix1,jx1);
230 dy11 = _mm_sub_pd(iy1,jy1);
231 dz11 = _mm_sub_pd(iz1,jz1);
232 dx12 = _mm_sub_pd(ix1,jx2);
233 dy12 = _mm_sub_pd(iy1,jy2);
234 dz12 = _mm_sub_pd(iz1,jz2);
235 dx13 = _mm_sub_pd(ix1,jx3);
236 dy13 = _mm_sub_pd(iy1,jy3);
237 dz13 = _mm_sub_pd(iz1,jz3);
238 dx21 = _mm_sub_pd(ix2,jx1);
239 dy21 = _mm_sub_pd(iy2,jy1);
240 dz21 = _mm_sub_pd(iz2,jz1);
241 dx22 = _mm_sub_pd(ix2,jx2);
242 dy22 = _mm_sub_pd(iy2,jy2);
243 dz22 = _mm_sub_pd(iz2,jz2);
244 dx23 = _mm_sub_pd(ix2,jx3);
245 dy23 = _mm_sub_pd(iy2,jy3);
246 dz23 = _mm_sub_pd(iz2,jz3);
247 dx31 = _mm_sub_pd(ix3,jx1);
248 dy31 = _mm_sub_pd(iy3,jy1);
249 dz31 = _mm_sub_pd(iz3,jz1);
250 dx32 = _mm_sub_pd(ix3,jx2);
251 dy32 = _mm_sub_pd(iy3,jy2);
252 dz32 = _mm_sub_pd(iz3,jz2);
253 dx33 = _mm_sub_pd(ix3,jx3);
254 dy33 = _mm_sub_pd(iy3,jy3);
255 dz33 = _mm_sub_pd(iz3,jz3);
257 /* Calculate squared distance and things based on it */
258 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
259 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
260 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
261 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
262 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
263 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
264 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
265 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
266 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
267 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
269 rinv00 = gmx_mm_invsqrt_pd(rsq00);
270 rinv11 = gmx_mm_invsqrt_pd(rsq11);
271 rinv12 = gmx_mm_invsqrt_pd(rsq12);
272 rinv13 = gmx_mm_invsqrt_pd(rsq13);
273 rinv21 = gmx_mm_invsqrt_pd(rsq21);
274 rinv22 = gmx_mm_invsqrt_pd(rsq22);
275 rinv23 = gmx_mm_invsqrt_pd(rsq23);
276 rinv31 = gmx_mm_invsqrt_pd(rsq31);
277 rinv32 = gmx_mm_invsqrt_pd(rsq32);
278 rinv33 = gmx_mm_invsqrt_pd(rsq33);
280 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
281 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
282 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
283 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
284 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
285 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
286 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
287 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
288 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
290 fjx0 = _mm_setzero_pd();
291 fjy0 = _mm_setzero_pd();
292 fjz0 = _mm_setzero_pd();
293 fjx1 = _mm_setzero_pd();
294 fjy1 = _mm_setzero_pd();
295 fjz1 = _mm_setzero_pd();
296 fjx2 = _mm_setzero_pd();
297 fjy2 = _mm_setzero_pd();
298 fjz2 = _mm_setzero_pd();
299 fjx3 = _mm_setzero_pd();
300 fjy3 = _mm_setzero_pd();
301 fjz3 = _mm_setzero_pd();
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
307 r00 = _mm_mul_pd(rsq00,rinv00);
309 /* Calculate table index by multiplying r with table scale and truncate to integer */
310 rt = _mm_mul_pd(r00,vftabscale);
311 vfitab = _mm_cvttpd_epi32(rt);
312 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
313 vfitab = _mm_slli_epi32(vfitab,3);
315 /* CUBIC SPLINE TABLE DISPERSION */
316 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
317 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
318 GMX_MM_TRANSPOSE2_PD(Y,F);
319 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
320 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
321 GMX_MM_TRANSPOSE2_PD(G,H);
322 Heps = _mm_mul_pd(vfeps,H);
323 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
324 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
325 vvdw6 = _mm_mul_pd(c6_00,VV);
326 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
327 fvdw6 = _mm_mul_pd(c6_00,FF);
329 /* CUBIC SPLINE TABLE REPULSION */
330 vfitab = _mm_add_epi32(vfitab,ifour);
331 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
332 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
333 GMX_MM_TRANSPOSE2_PD(Y,F);
334 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
335 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
336 GMX_MM_TRANSPOSE2_PD(G,H);
337 Heps = _mm_mul_pd(vfeps,H);
338 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
339 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
340 vvdw12 = _mm_mul_pd(c12_00,VV);
341 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
342 fvdw12 = _mm_mul_pd(c12_00,FF);
343 vvdw = _mm_add_pd(vvdw12,vvdw6);
344 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
351 /* Calculate temporary vectorial force */
352 tx = _mm_mul_pd(fscal,dx00);
353 ty = _mm_mul_pd(fscal,dy00);
354 tz = _mm_mul_pd(fscal,dz00);
356 /* Update vectorial force */
357 fix0 = _mm_add_pd(fix0,tx);
358 fiy0 = _mm_add_pd(fiy0,ty);
359 fiz0 = _mm_add_pd(fiz0,tz);
361 fjx0 = _mm_add_pd(fjx0,tx);
362 fjy0 = _mm_add_pd(fjy0,ty);
363 fjz0 = _mm_add_pd(fjz0,tz);
365 /**************************
366 * CALCULATE INTERACTIONS *
367 **************************/
369 /* COULOMB ELECTROSTATICS */
370 velec = _mm_mul_pd(qq11,rinv11);
371 felec = _mm_mul_pd(velec,rinvsq11);
373 /* Update potential sum for this i atom from the interaction with this j atom. */
374 velecsum = _mm_add_pd(velecsum,velec);
378 /* Calculate temporary vectorial force */
379 tx = _mm_mul_pd(fscal,dx11);
380 ty = _mm_mul_pd(fscal,dy11);
381 tz = _mm_mul_pd(fscal,dz11);
383 /* Update vectorial force */
384 fix1 = _mm_add_pd(fix1,tx);
385 fiy1 = _mm_add_pd(fiy1,ty);
386 fiz1 = _mm_add_pd(fiz1,tz);
388 fjx1 = _mm_add_pd(fjx1,tx);
389 fjy1 = _mm_add_pd(fjy1,ty);
390 fjz1 = _mm_add_pd(fjz1,tz);
392 /**************************
393 * CALCULATE INTERACTIONS *
394 **************************/
396 /* COULOMB ELECTROSTATICS */
397 velec = _mm_mul_pd(qq12,rinv12);
398 felec = _mm_mul_pd(velec,rinvsq12);
400 /* Update potential sum for this i atom from the interaction with this j atom. */
401 velecsum = _mm_add_pd(velecsum,velec);
405 /* Calculate temporary vectorial force */
406 tx = _mm_mul_pd(fscal,dx12);
407 ty = _mm_mul_pd(fscal,dy12);
408 tz = _mm_mul_pd(fscal,dz12);
410 /* Update vectorial force */
411 fix1 = _mm_add_pd(fix1,tx);
412 fiy1 = _mm_add_pd(fiy1,ty);
413 fiz1 = _mm_add_pd(fiz1,tz);
415 fjx2 = _mm_add_pd(fjx2,tx);
416 fjy2 = _mm_add_pd(fjy2,ty);
417 fjz2 = _mm_add_pd(fjz2,tz);
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 /* COULOMB ELECTROSTATICS */
424 velec = _mm_mul_pd(qq13,rinv13);
425 felec = _mm_mul_pd(velec,rinvsq13);
427 /* Update potential sum for this i atom from the interaction with this j atom. */
428 velecsum = _mm_add_pd(velecsum,velec);
432 /* Calculate temporary vectorial force */
433 tx = _mm_mul_pd(fscal,dx13);
434 ty = _mm_mul_pd(fscal,dy13);
435 tz = _mm_mul_pd(fscal,dz13);
437 /* Update vectorial force */
438 fix1 = _mm_add_pd(fix1,tx);
439 fiy1 = _mm_add_pd(fiy1,ty);
440 fiz1 = _mm_add_pd(fiz1,tz);
442 fjx3 = _mm_add_pd(fjx3,tx);
443 fjy3 = _mm_add_pd(fjy3,ty);
444 fjz3 = _mm_add_pd(fjz3,tz);
446 /**************************
447 * CALCULATE INTERACTIONS *
448 **************************/
450 /* COULOMB ELECTROSTATICS */
451 velec = _mm_mul_pd(qq21,rinv21);
452 felec = _mm_mul_pd(velec,rinvsq21);
454 /* Update potential sum for this i atom from the interaction with this j atom. */
455 velecsum = _mm_add_pd(velecsum,velec);
459 /* Calculate temporary vectorial force */
460 tx = _mm_mul_pd(fscal,dx21);
461 ty = _mm_mul_pd(fscal,dy21);
462 tz = _mm_mul_pd(fscal,dz21);
464 /* Update vectorial force */
465 fix2 = _mm_add_pd(fix2,tx);
466 fiy2 = _mm_add_pd(fiy2,ty);
467 fiz2 = _mm_add_pd(fiz2,tz);
469 fjx1 = _mm_add_pd(fjx1,tx);
470 fjy1 = _mm_add_pd(fjy1,ty);
471 fjz1 = _mm_add_pd(fjz1,tz);
473 /**************************
474 * CALCULATE INTERACTIONS *
475 **************************/
477 /* COULOMB ELECTROSTATICS */
478 velec = _mm_mul_pd(qq22,rinv22);
479 felec = _mm_mul_pd(velec,rinvsq22);
481 /* Update potential sum for this i atom from the interaction with this j atom. */
482 velecsum = _mm_add_pd(velecsum,velec);
486 /* Calculate temporary vectorial force */
487 tx = _mm_mul_pd(fscal,dx22);
488 ty = _mm_mul_pd(fscal,dy22);
489 tz = _mm_mul_pd(fscal,dz22);
491 /* Update vectorial force */
492 fix2 = _mm_add_pd(fix2,tx);
493 fiy2 = _mm_add_pd(fiy2,ty);
494 fiz2 = _mm_add_pd(fiz2,tz);
496 fjx2 = _mm_add_pd(fjx2,tx);
497 fjy2 = _mm_add_pd(fjy2,ty);
498 fjz2 = _mm_add_pd(fjz2,tz);
500 /**************************
501 * CALCULATE INTERACTIONS *
502 **************************/
504 /* COULOMB ELECTROSTATICS */
505 velec = _mm_mul_pd(qq23,rinv23);
506 felec = _mm_mul_pd(velec,rinvsq23);
508 /* Update potential sum for this i atom from the interaction with this j atom. */
509 velecsum = _mm_add_pd(velecsum,velec);
513 /* Calculate temporary vectorial force */
514 tx = _mm_mul_pd(fscal,dx23);
515 ty = _mm_mul_pd(fscal,dy23);
516 tz = _mm_mul_pd(fscal,dz23);
518 /* Update vectorial force */
519 fix2 = _mm_add_pd(fix2,tx);
520 fiy2 = _mm_add_pd(fiy2,ty);
521 fiz2 = _mm_add_pd(fiz2,tz);
523 fjx3 = _mm_add_pd(fjx3,tx);
524 fjy3 = _mm_add_pd(fjy3,ty);
525 fjz3 = _mm_add_pd(fjz3,tz);
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
531 /* COULOMB ELECTROSTATICS */
532 velec = _mm_mul_pd(qq31,rinv31);
533 felec = _mm_mul_pd(velec,rinvsq31);
535 /* Update potential sum for this i atom from the interaction with this j atom. */
536 velecsum = _mm_add_pd(velecsum,velec);
540 /* Calculate temporary vectorial force */
541 tx = _mm_mul_pd(fscal,dx31);
542 ty = _mm_mul_pd(fscal,dy31);
543 tz = _mm_mul_pd(fscal,dz31);
545 /* Update vectorial force */
546 fix3 = _mm_add_pd(fix3,tx);
547 fiy3 = _mm_add_pd(fiy3,ty);
548 fiz3 = _mm_add_pd(fiz3,tz);
550 fjx1 = _mm_add_pd(fjx1,tx);
551 fjy1 = _mm_add_pd(fjy1,ty);
552 fjz1 = _mm_add_pd(fjz1,tz);
554 /**************************
555 * CALCULATE INTERACTIONS *
556 **************************/
558 /* COULOMB ELECTROSTATICS */
559 velec = _mm_mul_pd(qq32,rinv32);
560 felec = _mm_mul_pd(velec,rinvsq32);
562 /* Update potential sum for this i atom from the interaction with this j atom. */
563 velecsum = _mm_add_pd(velecsum,velec);
567 /* Calculate temporary vectorial force */
568 tx = _mm_mul_pd(fscal,dx32);
569 ty = _mm_mul_pd(fscal,dy32);
570 tz = _mm_mul_pd(fscal,dz32);
572 /* Update vectorial force */
573 fix3 = _mm_add_pd(fix3,tx);
574 fiy3 = _mm_add_pd(fiy3,ty);
575 fiz3 = _mm_add_pd(fiz3,tz);
577 fjx2 = _mm_add_pd(fjx2,tx);
578 fjy2 = _mm_add_pd(fjy2,ty);
579 fjz2 = _mm_add_pd(fjz2,tz);
581 /**************************
582 * CALCULATE INTERACTIONS *
583 **************************/
585 /* COULOMB ELECTROSTATICS */
586 velec = _mm_mul_pd(qq33,rinv33);
587 felec = _mm_mul_pd(velec,rinvsq33);
589 /* Update potential sum for this i atom from the interaction with this j atom. */
590 velecsum = _mm_add_pd(velecsum,velec);
594 /* Calculate temporary vectorial force */
595 tx = _mm_mul_pd(fscal,dx33);
596 ty = _mm_mul_pd(fscal,dy33);
597 tz = _mm_mul_pd(fscal,dz33);
599 /* Update vectorial force */
600 fix3 = _mm_add_pd(fix3,tx);
601 fiy3 = _mm_add_pd(fiy3,ty);
602 fiz3 = _mm_add_pd(fiz3,tz);
604 fjx3 = _mm_add_pd(fjx3,tx);
605 fjy3 = _mm_add_pd(fjy3,ty);
606 fjz3 = _mm_add_pd(fjz3,tz);
608 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);
610 /* Inner loop uses 311 flops */
617 j_coord_offsetA = DIM*jnrA;
619 /* load j atom coordinates */
620 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
621 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
622 &jy2,&jz2,&jx3,&jy3,&jz3);
624 /* Calculate displacement vector */
625 dx00 = _mm_sub_pd(ix0,jx0);
626 dy00 = _mm_sub_pd(iy0,jy0);
627 dz00 = _mm_sub_pd(iz0,jz0);
628 dx11 = _mm_sub_pd(ix1,jx1);
629 dy11 = _mm_sub_pd(iy1,jy1);
630 dz11 = _mm_sub_pd(iz1,jz1);
631 dx12 = _mm_sub_pd(ix1,jx2);
632 dy12 = _mm_sub_pd(iy1,jy2);
633 dz12 = _mm_sub_pd(iz1,jz2);
634 dx13 = _mm_sub_pd(ix1,jx3);
635 dy13 = _mm_sub_pd(iy1,jy3);
636 dz13 = _mm_sub_pd(iz1,jz3);
637 dx21 = _mm_sub_pd(ix2,jx1);
638 dy21 = _mm_sub_pd(iy2,jy1);
639 dz21 = _mm_sub_pd(iz2,jz1);
640 dx22 = _mm_sub_pd(ix2,jx2);
641 dy22 = _mm_sub_pd(iy2,jy2);
642 dz22 = _mm_sub_pd(iz2,jz2);
643 dx23 = _mm_sub_pd(ix2,jx3);
644 dy23 = _mm_sub_pd(iy2,jy3);
645 dz23 = _mm_sub_pd(iz2,jz3);
646 dx31 = _mm_sub_pd(ix3,jx1);
647 dy31 = _mm_sub_pd(iy3,jy1);
648 dz31 = _mm_sub_pd(iz3,jz1);
649 dx32 = _mm_sub_pd(ix3,jx2);
650 dy32 = _mm_sub_pd(iy3,jy2);
651 dz32 = _mm_sub_pd(iz3,jz2);
652 dx33 = _mm_sub_pd(ix3,jx3);
653 dy33 = _mm_sub_pd(iy3,jy3);
654 dz33 = _mm_sub_pd(iz3,jz3);
656 /* Calculate squared distance and things based on it */
657 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
658 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
659 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
660 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
661 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
662 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
663 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
664 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
665 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
666 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
668 rinv00 = gmx_mm_invsqrt_pd(rsq00);
669 rinv11 = gmx_mm_invsqrt_pd(rsq11);
670 rinv12 = gmx_mm_invsqrt_pd(rsq12);
671 rinv13 = gmx_mm_invsqrt_pd(rsq13);
672 rinv21 = gmx_mm_invsqrt_pd(rsq21);
673 rinv22 = gmx_mm_invsqrt_pd(rsq22);
674 rinv23 = gmx_mm_invsqrt_pd(rsq23);
675 rinv31 = gmx_mm_invsqrt_pd(rsq31);
676 rinv32 = gmx_mm_invsqrt_pd(rsq32);
677 rinv33 = gmx_mm_invsqrt_pd(rsq33);
679 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
680 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
681 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
682 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
683 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
684 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
685 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
686 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
687 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
689 fjx0 = _mm_setzero_pd();
690 fjy0 = _mm_setzero_pd();
691 fjz0 = _mm_setzero_pd();
692 fjx1 = _mm_setzero_pd();
693 fjy1 = _mm_setzero_pd();
694 fjz1 = _mm_setzero_pd();
695 fjx2 = _mm_setzero_pd();
696 fjy2 = _mm_setzero_pd();
697 fjz2 = _mm_setzero_pd();
698 fjx3 = _mm_setzero_pd();
699 fjy3 = _mm_setzero_pd();
700 fjz3 = _mm_setzero_pd();
702 /**************************
703 * CALCULATE INTERACTIONS *
704 **************************/
706 r00 = _mm_mul_pd(rsq00,rinv00);
708 /* Calculate table index by multiplying r with table scale and truncate to integer */
709 rt = _mm_mul_pd(r00,vftabscale);
710 vfitab = _mm_cvttpd_epi32(rt);
711 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
712 vfitab = _mm_slli_epi32(vfitab,3);
714 /* CUBIC SPLINE TABLE DISPERSION */
715 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
716 F = _mm_setzero_pd();
717 GMX_MM_TRANSPOSE2_PD(Y,F);
718 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
719 H = _mm_setzero_pd();
720 GMX_MM_TRANSPOSE2_PD(G,H);
721 Heps = _mm_mul_pd(vfeps,H);
722 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
723 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
724 vvdw6 = _mm_mul_pd(c6_00,VV);
725 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
726 fvdw6 = _mm_mul_pd(c6_00,FF);
728 /* CUBIC SPLINE TABLE REPULSION */
729 vfitab = _mm_add_epi32(vfitab,ifour);
730 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
731 F = _mm_setzero_pd();
732 GMX_MM_TRANSPOSE2_PD(Y,F);
733 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
734 H = _mm_setzero_pd();
735 GMX_MM_TRANSPOSE2_PD(G,H);
736 Heps = _mm_mul_pd(vfeps,H);
737 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
738 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
739 vvdw12 = _mm_mul_pd(c12_00,VV);
740 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
741 fvdw12 = _mm_mul_pd(c12_00,FF);
742 vvdw = _mm_add_pd(vvdw12,vvdw6);
743 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
745 /* Update potential sum for this i atom from the interaction with this j atom. */
746 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
747 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
751 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
753 /* Calculate temporary vectorial force */
754 tx = _mm_mul_pd(fscal,dx00);
755 ty = _mm_mul_pd(fscal,dy00);
756 tz = _mm_mul_pd(fscal,dz00);
758 /* Update vectorial force */
759 fix0 = _mm_add_pd(fix0,tx);
760 fiy0 = _mm_add_pd(fiy0,ty);
761 fiz0 = _mm_add_pd(fiz0,tz);
763 fjx0 = _mm_add_pd(fjx0,tx);
764 fjy0 = _mm_add_pd(fjy0,ty);
765 fjz0 = _mm_add_pd(fjz0,tz);
767 /**************************
768 * CALCULATE INTERACTIONS *
769 **************************/
771 /* COULOMB ELECTROSTATICS */
772 velec = _mm_mul_pd(qq11,rinv11);
773 felec = _mm_mul_pd(velec,rinvsq11);
775 /* Update potential sum for this i atom from the interaction with this j atom. */
776 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
777 velecsum = _mm_add_pd(velecsum,velec);
781 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
783 /* Calculate temporary vectorial force */
784 tx = _mm_mul_pd(fscal,dx11);
785 ty = _mm_mul_pd(fscal,dy11);
786 tz = _mm_mul_pd(fscal,dz11);
788 /* Update vectorial force */
789 fix1 = _mm_add_pd(fix1,tx);
790 fiy1 = _mm_add_pd(fiy1,ty);
791 fiz1 = _mm_add_pd(fiz1,tz);
793 fjx1 = _mm_add_pd(fjx1,tx);
794 fjy1 = _mm_add_pd(fjy1,ty);
795 fjz1 = _mm_add_pd(fjz1,tz);
797 /**************************
798 * CALCULATE INTERACTIONS *
799 **************************/
801 /* COULOMB ELECTROSTATICS */
802 velec = _mm_mul_pd(qq12,rinv12);
803 felec = _mm_mul_pd(velec,rinvsq12);
805 /* Update potential sum for this i atom from the interaction with this j atom. */
806 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
807 velecsum = _mm_add_pd(velecsum,velec);
811 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
813 /* Calculate temporary vectorial force */
814 tx = _mm_mul_pd(fscal,dx12);
815 ty = _mm_mul_pd(fscal,dy12);
816 tz = _mm_mul_pd(fscal,dz12);
818 /* Update vectorial force */
819 fix1 = _mm_add_pd(fix1,tx);
820 fiy1 = _mm_add_pd(fiy1,ty);
821 fiz1 = _mm_add_pd(fiz1,tz);
823 fjx2 = _mm_add_pd(fjx2,tx);
824 fjy2 = _mm_add_pd(fjy2,ty);
825 fjz2 = _mm_add_pd(fjz2,tz);
827 /**************************
828 * CALCULATE INTERACTIONS *
829 **************************/
831 /* COULOMB ELECTROSTATICS */
832 velec = _mm_mul_pd(qq13,rinv13);
833 felec = _mm_mul_pd(velec,rinvsq13);
835 /* Update potential sum for this i atom from the interaction with this j atom. */
836 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
837 velecsum = _mm_add_pd(velecsum,velec);
841 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
843 /* Calculate temporary vectorial force */
844 tx = _mm_mul_pd(fscal,dx13);
845 ty = _mm_mul_pd(fscal,dy13);
846 tz = _mm_mul_pd(fscal,dz13);
848 /* Update vectorial force */
849 fix1 = _mm_add_pd(fix1,tx);
850 fiy1 = _mm_add_pd(fiy1,ty);
851 fiz1 = _mm_add_pd(fiz1,tz);
853 fjx3 = _mm_add_pd(fjx3,tx);
854 fjy3 = _mm_add_pd(fjy3,ty);
855 fjz3 = _mm_add_pd(fjz3,tz);
857 /**************************
858 * CALCULATE INTERACTIONS *
859 **************************/
861 /* COULOMB ELECTROSTATICS */
862 velec = _mm_mul_pd(qq21,rinv21);
863 felec = _mm_mul_pd(velec,rinvsq21);
865 /* Update potential sum for this i atom from the interaction with this j atom. */
866 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
867 velecsum = _mm_add_pd(velecsum,velec);
871 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
873 /* Calculate temporary vectorial force */
874 tx = _mm_mul_pd(fscal,dx21);
875 ty = _mm_mul_pd(fscal,dy21);
876 tz = _mm_mul_pd(fscal,dz21);
878 /* Update vectorial force */
879 fix2 = _mm_add_pd(fix2,tx);
880 fiy2 = _mm_add_pd(fiy2,ty);
881 fiz2 = _mm_add_pd(fiz2,tz);
883 fjx1 = _mm_add_pd(fjx1,tx);
884 fjy1 = _mm_add_pd(fjy1,ty);
885 fjz1 = _mm_add_pd(fjz1,tz);
887 /**************************
888 * CALCULATE INTERACTIONS *
889 **************************/
891 /* COULOMB ELECTROSTATICS */
892 velec = _mm_mul_pd(qq22,rinv22);
893 felec = _mm_mul_pd(velec,rinvsq22);
895 /* Update potential sum for this i atom from the interaction with this j atom. */
896 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
897 velecsum = _mm_add_pd(velecsum,velec);
901 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
903 /* Calculate temporary vectorial force */
904 tx = _mm_mul_pd(fscal,dx22);
905 ty = _mm_mul_pd(fscal,dy22);
906 tz = _mm_mul_pd(fscal,dz22);
908 /* Update vectorial force */
909 fix2 = _mm_add_pd(fix2,tx);
910 fiy2 = _mm_add_pd(fiy2,ty);
911 fiz2 = _mm_add_pd(fiz2,tz);
913 fjx2 = _mm_add_pd(fjx2,tx);
914 fjy2 = _mm_add_pd(fjy2,ty);
915 fjz2 = _mm_add_pd(fjz2,tz);
917 /**************************
918 * CALCULATE INTERACTIONS *
919 **************************/
921 /* COULOMB ELECTROSTATICS */
922 velec = _mm_mul_pd(qq23,rinv23);
923 felec = _mm_mul_pd(velec,rinvsq23);
925 /* Update potential sum for this i atom from the interaction with this j atom. */
926 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
927 velecsum = _mm_add_pd(velecsum,velec);
931 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
933 /* Calculate temporary vectorial force */
934 tx = _mm_mul_pd(fscal,dx23);
935 ty = _mm_mul_pd(fscal,dy23);
936 tz = _mm_mul_pd(fscal,dz23);
938 /* Update vectorial force */
939 fix2 = _mm_add_pd(fix2,tx);
940 fiy2 = _mm_add_pd(fiy2,ty);
941 fiz2 = _mm_add_pd(fiz2,tz);
943 fjx3 = _mm_add_pd(fjx3,tx);
944 fjy3 = _mm_add_pd(fjy3,ty);
945 fjz3 = _mm_add_pd(fjz3,tz);
947 /**************************
948 * CALCULATE INTERACTIONS *
949 **************************/
951 /* COULOMB ELECTROSTATICS */
952 velec = _mm_mul_pd(qq31,rinv31);
953 felec = _mm_mul_pd(velec,rinvsq31);
955 /* Update potential sum for this i atom from the interaction with this j atom. */
956 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
957 velecsum = _mm_add_pd(velecsum,velec);
961 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
963 /* Calculate temporary vectorial force */
964 tx = _mm_mul_pd(fscal,dx31);
965 ty = _mm_mul_pd(fscal,dy31);
966 tz = _mm_mul_pd(fscal,dz31);
968 /* Update vectorial force */
969 fix3 = _mm_add_pd(fix3,tx);
970 fiy3 = _mm_add_pd(fiy3,ty);
971 fiz3 = _mm_add_pd(fiz3,tz);
973 fjx1 = _mm_add_pd(fjx1,tx);
974 fjy1 = _mm_add_pd(fjy1,ty);
975 fjz1 = _mm_add_pd(fjz1,tz);
977 /**************************
978 * CALCULATE INTERACTIONS *
979 **************************/
981 /* COULOMB ELECTROSTATICS */
982 velec = _mm_mul_pd(qq32,rinv32);
983 felec = _mm_mul_pd(velec,rinvsq32);
985 /* Update potential sum for this i atom from the interaction with this j atom. */
986 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
987 velecsum = _mm_add_pd(velecsum,velec);
991 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
993 /* Calculate temporary vectorial force */
994 tx = _mm_mul_pd(fscal,dx32);
995 ty = _mm_mul_pd(fscal,dy32);
996 tz = _mm_mul_pd(fscal,dz32);
998 /* Update vectorial force */
999 fix3 = _mm_add_pd(fix3,tx);
1000 fiy3 = _mm_add_pd(fiy3,ty);
1001 fiz3 = _mm_add_pd(fiz3,tz);
1003 fjx2 = _mm_add_pd(fjx2,tx);
1004 fjy2 = _mm_add_pd(fjy2,ty);
1005 fjz2 = _mm_add_pd(fjz2,tz);
1007 /**************************
1008 * CALCULATE INTERACTIONS *
1009 **************************/
1011 /* COULOMB ELECTROSTATICS */
1012 velec = _mm_mul_pd(qq33,rinv33);
1013 felec = _mm_mul_pd(velec,rinvsq33);
1015 /* Update potential sum for this i atom from the interaction with this j atom. */
1016 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1017 velecsum = _mm_add_pd(velecsum,velec);
1021 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1023 /* Calculate temporary vectorial force */
1024 tx = _mm_mul_pd(fscal,dx33);
1025 ty = _mm_mul_pd(fscal,dy33);
1026 tz = _mm_mul_pd(fscal,dz33);
1028 /* Update vectorial force */
1029 fix3 = _mm_add_pd(fix3,tx);
1030 fiy3 = _mm_add_pd(fiy3,ty);
1031 fiz3 = _mm_add_pd(fiz3,tz);
1033 fjx3 = _mm_add_pd(fjx3,tx);
1034 fjy3 = _mm_add_pd(fjy3,ty);
1035 fjz3 = _mm_add_pd(fjz3,tz);
1037 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1039 /* Inner loop uses 311 flops */
1042 /* End of innermost loop */
1044 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1045 f+i_coord_offset,fshift+i_shift_offset);
1048 /* Update potential energies */
1049 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1050 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1052 /* Increment number of inner iterations */
1053 inneriter += j_index_end - j_index_start;
1055 /* Outer loop uses 26 flops */
1058 /* Increment number of outer iterations */
1061 /* Update outer/inner flops */
1063 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*311);
1066 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse2_double
1067 * Electrostatics interaction: Coulomb
1068 * VdW interaction: CubicSplineTable
1069 * Geometry: Water4-Water4
1070 * Calculate force/pot: Force
1073 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse2_double
1074 (t_nblist * gmx_restrict nlist,
1075 rvec * gmx_restrict xx,
1076 rvec * gmx_restrict ff,
1077 t_forcerec * gmx_restrict fr,
1078 t_mdatoms * gmx_restrict mdatoms,
1079 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1080 t_nrnb * gmx_restrict nrnb)
1082 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1083 * just 0 for non-waters.
1084 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1085 * jnr indices corresponding to data put in the four positions in the SIMD register.
1087 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1088 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1090 int j_coord_offsetA,j_coord_offsetB;
1091 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1092 real rcutoff_scalar;
1093 real *shiftvec,*fshift,*x,*f;
1094 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1096 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1098 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1100 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1102 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1103 int vdwjidx0A,vdwjidx0B;
1104 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1105 int vdwjidx1A,vdwjidx1B;
1106 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1107 int vdwjidx2A,vdwjidx2B;
1108 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1109 int vdwjidx3A,vdwjidx3B;
1110 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1111 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1112 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1113 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1114 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1115 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1116 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1117 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1118 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1119 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1120 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1121 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1124 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1127 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1128 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1130 __m128i ifour = _mm_set1_epi32(4);
1131 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1133 __m128d dummy_mask,cutoff_mask;
1134 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1135 __m128d one = _mm_set1_pd(1.0);
1136 __m128d two = _mm_set1_pd(2.0);
1142 jindex = nlist->jindex;
1144 shiftidx = nlist->shift;
1146 shiftvec = fr->shift_vec[0];
1147 fshift = fr->fshift[0];
1148 facel = _mm_set1_pd(fr->epsfac);
1149 charge = mdatoms->chargeA;
1150 nvdwtype = fr->ntype;
1151 vdwparam = fr->nbfp;
1152 vdwtype = mdatoms->typeA;
1154 vftab = kernel_data->table_vdw->data;
1155 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1157 /* Setup water-specific parameters */
1158 inr = nlist->iinr[0];
1159 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1160 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1161 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1162 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1164 jq1 = _mm_set1_pd(charge[inr+1]);
1165 jq2 = _mm_set1_pd(charge[inr+2]);
1166 jq3 = _mm_set1_pd(charge[inr+3]);
1167 vdwjidx0A = 2*vdwtype[inr+0];
1168 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1169 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1170 qq11 = _mm_mul_pd(iq1,jq1);
1171 qq12 = _mm_mul_pd(iq1,jq2);
1172 qq13 = _mm_mul_pd(iq1,jq3);
1173 qq21 = _mm_mul_pd(iq2,jq1);
1174 qq22 = _mm_mul_pd(iq2,jq2);
1175 qq23 = _mm_mul_pd(iq2,jq3);
1176 qq31 = _mm_mul_pd(iq3,jq1);
1177 qq32 = _mm_mul_pd(iq3,jq2);
1178 qq33 = _mm_mul_pd(iq3,jq3);
1180 /* Avoid stupid compiler warnings */
1182 j_coord_offsetA = 0;
1183 j_coord_offsetB = 0;
1188 /* Start outer loop over neighborlists */
1189 for(iidx=0; iidx<nri; iidx++)
1191 /* Load shift vector for this list */
1192 i_shift_offset = DIM*shiftidx[iidx];
1194 /* Load limits for loop over neighbors */
1195 j_index_start = jindex[iidx];
1196 j_index_end = jindex[iidx+1];
1198 /* Get outer coordinate index */
1200 i_coord_offset = DIM*inr;
1202 /* Load i particle coords and add shift vector */
1203 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1204 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1206 fix0 = _mm_setzero_pd();
1207 fiy0 = _mm_setzero_pd();
1208 fiz0 = _mm_setzero_pd();
1209 fix1 = _mm_setzero_pd();
1210 fiy1 = _mm_setzero_pd();
1211 fiz1 = _mm_setzero_pd();
1212 fix2 = _mm_setzero_pd();
1213 fiy2 = _mm_setzero_pd();
1214 fiz2 = _mm_setzero_pd();
1215 fix3 = _mm_setzero_pd();
1216 fiy3 = _mm_setzero_pd();
1217 fiz3 = _mm_setzero_pd();
1219 /* Start inner kernel loop */
1220 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1223 /* Get j neighbor index, and coordinate index */
1225 jnrB = jjnr[jidx+1];
1226 j_coord_offsetA = DIM*jnrA;
1227 j_coord_offsetB = DIM*jnrB;
1229 /* load j atom coordinates */
1230 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1231 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1232 &jy2,&jz2,&jx3,&jy3,&jz3);
1234 /* Calculate displacement vector */
1235 dx00 = _mm_sub_pd(ix0,jx0);
1236 dy00 = _mm_sub_pd(iy0,jy0);
1237 dz00 = _mm_sub_pd(iz0,jz0);
1238 dx11 = _mm_sub_pd(ix1,jx1);
1239 dy11 = _mm_sub_pd(iy1,jy1);
1240 dz11 = _mm_sub_pd(iz1,jz1);
1241 dx12 = _mm_sub_pd(ix1,jx2);
1242 dy12 = _mm_sub_pd(iy1,jy2);
1243 dz12 = _mm_sub_pd(iz1,jz2);
1244 dx13 = _mm_sub_pd(ix1,jx3);
1245 dy13 = _mm_sub_pd(iy1,jy3);
1246 dz13 = _mm_sub_pd(iz1,jz3);
1247 dx21 = _mm_sub_pd(ix2,jx1);
1248 dy21 = _mm_sub_pd(iy2,jy1);
1249 dz21 = _mm_sub_pd(iz2,jz1);
1250 dx22 = _mm_sub_pd(ix2,jx2);
1251 dy22 = _mm_sub_pd(iy2,jy2);
1252 dz22 = _mm_sub_pd(iz2,jz2);
1253 dx23 = _mm_sub_pd(ix2,jx3);
1254 dy23 = _mm_sub_pd(iy2,jy3);
1255 dz23 = _mm_sub_pd(iz2,jz3);
1256 dx31 = _mm_sub_pd(ix3,jx1);
1257 dy31 = _mm_sub_pd(iy3,jy1);
1258 dz31 = _mm_sub_pd(iz3,jz1);
1259 dx32 = _mm_sub_pd(ix3,jx2);
1260 dy32 = _mm_sub_pd(iy3,jy2);
1261 dz32 = _mm_sub_pd(iz3,jz2);
1262 dx33 = _mm_sub_pd(ix3,jx3);
1263 dy33 = _mm_sub_pd(iy3,jy3);
1264 dz33 = _mm_sub_pd(iz3,jz3);
1266 /* Calculate squared distance and things based on it */
1267 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1268 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1269 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1270 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1271 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1272 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1273 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1274 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1275 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1276 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1278 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1279 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1280 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1281 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1282 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1283 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1284 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1285 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1286 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1287 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1289 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1290 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1291 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1292 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1293 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1294 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1295 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1296 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1297 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1299 fjx0 = _mm_setzero_pd();
1300 fjy0 = _mm_setzero_pd();
1301 fjz0 = _mm_setzero_pd();
1302 fjx1 = _mm_setzero_pd();
1303 fjy1 = _mm_setzero_pd();
1304 fjz1 = _mm_setzero_pd();
1305 fjx2 = _mm_setzero_pd();
1306 fjy2 = _mm_setzero_pd();
1307 fjz2 = _mm_setzero_pd();
1308 fjx3 = _mm_setzero_pd();
1309 fjy3 = _mm_setzero_pd();
1310 fjz3 = _mm_setzero_pd();
1312 /**************************
1313 * CALCULATE INTERACTIONS *
1314 **************************/
1316 r00 = _mm_mul_pd(rsq00,rinv00);
1318 /* Calculate table index by multiplying r with table scale and truncate to integer */
1319 rt = _mm_mul_pd(r00,vftabscale);
1320 vfitab = _mm_cvttpd_epi32(rt);
1321 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1322 vfitab = _mm_slli_epi32(vfitab,3);
1324 /* CUBIC SPLINE TABLE DISPERSION */
1325 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1326 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1327 GMX_MM_TRANSPOSE2_PD(Y,F);
1328 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1329 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1330 GMX_MM_TRANSPOSE2_PD(G,H);
1331 Heps = _mm_mul_pd(vfeps,H);
1332 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1333 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1334 fvdw6 = _mm_mul_pd(c6_00,FF);
1336 /* CUBIC SPLINE TABLE REPULSION */
1337 vfitab = _mm_add_epi32(vfitab,ifour);
1338 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1339 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1340 GMX_MM_TRANSPOSE2_PD(Y,F);
1341 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1342 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1343 GMX_MM_TRANSPOSE2_PD(G,H);
1344 Heps = _mm_mul_pd(vfeps,H);
1345 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1346 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1347 fvdw12 = _mm_mul_pd(c12_00,FF);
1348 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1352 /* Calculate temporary vectorial force */
1353 tx = _mm_mul_pd(fscal,dx00);
1354 ty = _mm_mul_pd(fscal,dy00);
1355 tz = _mm_mul_pd(fscal,dz00);
1357 /* Update vectorial force */
1358 fix0 = _mm_add_pd(fix0,tx);
1359 fiy0 = _mm_add_pd(fiy0,ty);
1360 fiz0 = _mm_add_pd(fiz0,tz);
1362 fjx0 = _mm_add_pd(fjx0,tx);
1363 fjy0 = _mm_add_pd(fjy0,ty);
1364 fjz0 = _mm_add_pd(fjz0,tz);
1366 /**************************
1367 * CALCULATE INTERACTIONS *
1368 **************************/
1370 /* COULOMB ELECTROSTATICS */
1371 velec = _mm_mul_pd(qq11,rinv11);
1372 felec = _mm_mul_pd(velec,rinvsq11);
1376 /* Calculate temporary vectorial force */
1377 tx = _mm_mul_pd(fscal,dx11);
1378 ty = _mm_mul_pd(fscal,dy11);
1379 tz = _mm_mul_pd(fscal,dz11);
1381 /* Update vectorial force */
1382 fix1 = _mm_add_pd(fix1,tx);
1383 fiy1 = _mm_add_pd(fiy1,ty);
1384 fiz1 = _mm_add_pd(fiz1,tz);
1386 fjx1 = _mm_add_pd(fjx1,tx);
1387 fjy1 = _mm_add_pd(fjy1,ty);
1388 fjz1 = _mm_add_pd(fjz1,tz);
1390 /**************************
1391 * CALCULATE INTERACTIONS *
1392 **************************/
1394 /* COULOMB ELECTROSTATICS */
1395 velec = _mm_mul_pd(qq12,rinv12);
1396 felec = _mm_mul_pd(velec,rinvsq12);
1400 /* Calculate temporary vectorial force */
1401 tx = _mm_mul_pd(fscal,dx12);
1402 ty = _mm_mul_pd(fscal,dy12);
1403 tz = _mm_mul_pd(fscal,dz12);
1405 /* Update vectorial force */
1406 fix1 = _mm_add_pd(fix1,tx);
1407 fiy1 = _mm_add_pd(fiy1,ty);
1408 fiz1 = _mm_add_pd(fiz1,tz);
1410 fjx2 = _mm_add_pd(fjx2,tx);
1411 fjy2 = _mm_add_pd(fjy2,ty);
1412 fjz2 = _mm_add_pd(fjz2,tz);
1414 /**************************
1415 * CALCULATE INTERACTIONS *
1416 **************************/
1418 /* COULOMB ELECTROSTATICS */
1419 velec = _mm_mul_pd(qq13,rinv13);
1420 felec = _mm_mul_pd(velec,rinvsq13);
1424 /* Calculate temporary vectorial force */
1425 tx = _mm_mul_pd(fscal,dx13);
1426 ty = _mm_mul_pd(fscal,dy13);
1427 tz = _mm_mul_pd(fscal,dz13);
1429 /* Update vectorial force */
1430 fix1 = _mm_add_pd(fix1,tx);
1431 fiy1 = _mm_add_pd(fiy1,ty);
1432 fiz1 = _mm_add_pd(fiz1,tz);
1434 fjx3 = _mm_add_pd(fjx3,tx);
1435 fjy3 = _mm_add_pd(fjy3,ty);
1436 fjz3 = _mm_add_pd(fjz3,tz);
1438 /**************************
1439 * CALCULATE INTERACTIONS *
1440 **************************/
1442 /* COULOMB ELECTROSTATICS */
1443 velec = _mm_mul_pd(qq21,rinv21);
1444 felec = _mm_mul_pd(velec,rinvsq21);
1448 /* Calculate temporary vectorial force */
1449 tx = _mm_mul_pd(fscal,dx21);
1450 ty = _mm_mul_pd(fscal,dy21);
1451 tz = _mm_mul_pd(fscal,dz21);
1453 /* Update vectorial force */
1454 fix2 = _mm_add_pd(fix2,tx);
1455 fiy2 = _mm_add_pd(fiy2,ty);
1456 fiz2 = _mm_add_pd(fiz2,tz);
1458 fjx1 = _mm_add_pd(fjx1,tx);
1459 fjy1 = _mm_add_pd(fjy1,ty);
1460 fjz1 = _mm_add_pd(fjz1,tz);
1462 /**************************
1463 * CALCULATE INTERACTIONS *
1464 **************************/
1466 /* COULOMB ELECTROSTATICS */
1467 velec = _mm_mul_pd(qq22,rinv22);
1468 felec = _mm_mul_pd(velec,rinvsq22);
1472 /* Calculate temporary vectorial force */
1473 tx = _mm_mul_pd(fscal,dx22);
1474 ty = _mm_mul_pd(fscal,dy22);
1475 tz = _mm_mul_pd(fscal,dz22);
1477 /* Update vectorial force */
1478 fix2 = _mm_add_pd(fix2,tx);
1479 fiy2 = _mm_add_pd(fiy2,ty);
1480 fiz2 = _mm_add_pd(fiz2,tz);
1482 fjx2 = _mm_add_pd(fjx2,tx);
1483 fjy2 = _mm_add_pd(fjy2,ty);
1484 fjz2 = _mm_add_pd(fjz2,tz);
1486 /**************************
1487 * CALCULATE INTERACTIONS *
1488 **************************/
1490 /* COULOMB ELECTROSTATICS */
1491 velec = _mm_mul_pd(qq23,rinv23);
1492 felec = _mm_mul_pd(velec,rinvsq23);
1496 /* Calculate temporary vectorial force */
1497 tx = _mm_mul_pd(fscal,dx23);
1498 ty = _mm_mul_pd(fscal,dy23);
1499 tz = _mm_mul_pd(fscal,dz23);
1501 /* Update vectorial force */
1502 fix2 = _mm_add_pd(fix2,tx);
1503 fiy2 = _mm_add_pd(fiy2,ty);
1504 fiz2 = _mm_add_pd(fiz2,tz);
1506 fjx3 = _mm_add_pd(fjx3,tx);
1507 fjy3 = _mm_add_pd(fjy3,ty);
1508 fjz3 = _mm_add_pd(fjz3,tz);
1510 /**************************
1511 * CALCULATE INTERACTIONS *
1512 **************************/
1514 /* COULOMB ELECTROSTATICS */
1515 velec = _mm_mul_pd(qq31,rinv31);
1516 felec = _mm_mul_pd(velec,rinvsq31);
1520 /* Calculate temporary vectorial force */
1521 tx = _mm_mul_pd(fscal,dx31);
1522 ty = _mm_mul_pd(fscal,dy31);
1523 tz = _mm_mul_pd(fscal,dz31);
1525 /* Update vectorial force */
1526 fix3 = _mm_add_pd(fix3,tx);
1527 fiy3 = _mm_add_pd(fiy3,ty);
1528 fiz3 = _mm_add_pd(fiz3,tz);
1530 fjx1 = _mm_add_pd(fjx1,tx);
1531 fjy1 = _mm_add_pd(fjy1,ty);
1532 fjz1 = _mm_add_pd(fjz1,tz);
1534 /**************************
1535 * CALCULATE INTERACTIONS *
1536 **************************/
1538 /* COULOMB ELECTROSTATICS */
1539 velec = _mm_mul_pd(qq32,rinv32);
1540 felec = _mm_mul_pd(velec,rinvsq32);
1544 /* Calculate temporary vectorial force */
1545 tx = _mm_mul_pd(fscal,dx32);
1546 ty = _mm_mul_pd(fscal,dy32);
1547 tz = _mm_mul_pd(fscal,dz32);
1549 /* Update vectorial force */
1550 fix3 = _mm_add_pd(fix3,tx);
1551 fiy3 = _mm_add_pd(fiy3,ty);
1552 fiz3 = _mm_add_pd(fiz3,tz);
1554 fjx2 = _mm_add_pd(fjx2,tx);
1555 fjy2 = _mm_add_pd(fjy2,ty);
1556 fjz2 = _mm_add_pd(fjz2,tz);
1558 /**************************
1559 * CALCULATE INTERACTIONS *
1560 **************************/
1562 /* COULOMB ELECTROSTATICS */
1563 velec = _mm_mul_pd(qq33,rinv33);
1564 felec = _mm_mul_pd(velec,rinvsq33);
1568 /* Calculate temporary vectorial force */
1569 tx = _mm_mul_pd(fscal,dx33);
1570 ty = _mm_mul_pd(fscal,dy33);
1571 tz = _mm_mul_pd(fscal,dz33);
1573 /* Update vectorial force */
1574 fix3 = _mm_add_pd(fix3,tx);
1575 fiy3 = _mm_add_pd(fiy3,ty);
1576 fiz3 = _mm_add_pd(fiz3,tz);
1578 fjx3 = _mm_add_pd(fjx3,tx);
1579 fjy3 = _mm_add_pd(fjy3,ty);
1580 fjz3 = _mm_add_pd(fjz3,tz);
1582 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);
1584 /* Inner loop uses 294 flops */
1587 if(jidx<j_index_end)
1591 j_coord_offsetA = DIM*jnrA;
1593 /* load j atom coordinates */
1594 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1595 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1596 &jy2,&jz2,&jx3,&jy3,&jz3);
1598 /* Calculate displacement vector */
1599 dx00 = _mm_sub_pd(ix0,jx0);
1600 dy00 = _mm_sub_pd(iy0,jy0);
1601 dz00 = _mm_sub_pd(iz0,jz0);
1602 dx11 = _mm_sub_pd(ix1,jx1);
1603 dy11 = _mm_sub_pd(iy1,jy1);
1604 dz11 = _mm_sub_pd(iz1,jz1);
1605 dx12 = _mm_sub_pd(ix1,jx2);
1606 dy12 = _mm_sub_pd(iy1,jy2);
1607 dz12 = _mm_sub_pd(iz1,jz2);
1608 dx13 = _mm_sub_pd(ix1,jx3);
1609 dy13 = _mm_sub_pd(iy1,jy3);
1610 dz13 = _mm_sub_pd(iz1,jz3);
1611 dx21 = _mm_sub_pd(ix2,jx1);
1612 dy21 = _mm_sub_pd(iy2,jy1);
1613 dz21 = _mm_sub_pd(iz2,jz1);
1614 dx22 = _mm_sub_pd(ix2,jx2);
1615 dy22 = _mm_sub_pd(iy2,jy2);
1616 dz22 = _mm_sub_pd(iz2,jz2);
1617 dx23 = _mm_sub_pd(ix2,jx3);
1618 dy23 = _mm_sub_pd(iy2,jy3);
1619 dz23 = _mm_sub_pd(iz2,jz3);
1620 dx31 = _mm_sub_pd(ix3,jx1);
1621 dy31 = _mm_sub_pd(iy3,jy1);
1622 dz31 = _mm_sub_pd(iz3,jz1);
1623 dx32 = _mm_sub_pd(ix3,jx2);
1624 dy32 = _mm_sub_pd(iy3,jy2);
1625 dz32 = _mm_sub_pd(iz3,jz2);
1626 dx33 = _mm_sub_pd(ix3,jx3);
1627 dy33 = _mm_sub_pd(iy3,jy3);
1628 dz33 = _mm_sub_pd(iz3,jz3);
1630 /* Calculate squared distance and things based on it */
1631 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1632 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1633 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1634 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1635 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1636 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1637 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1638 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1639 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1640 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1642 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1643 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1644 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1645 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1646 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1647 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1648 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1649 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1650 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1651 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1653 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1654 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1655 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1656 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1657 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1658 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1659 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1660 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1661 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1663 fjx0 = _mm_setzero_pd();
1664 fjy0 = _mm_setzero_pd();
1665 fjz0 = _mm_setzero_pd();
1666 fjx1 = _mm_setzero_pd();
1667 fjy1 = _mm_setzero_pd();
1668 fjz1 = _mm_setzero_pd();
1669 fjx2 = _mm_setzero_pd();
1670 fjy2 = _mm_setzero_pd();
1671 fjz2 = _mm_setzero_pd();
1672 fjx3 = _mm_setzero_pd();
1673 fjy3 = _mm_setzero_pd();
1674 fjz3 = _mm_setzero_pd();
1676 /**************************
1677 * CALCULATE INTERACTIONS *
1678 **************************/
1680 r00 = _mm_mul_pd(rsq00,rinv00);
1682 /* Calculate table index by multiplying r with table scale and truncate to integer */
1683 rt = _mm_mul_pd(r00,vftabscale);
1684 vfitab = _mm_cvttpd_epi32(rt);
1685 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1686 vfitab = _mm_slli_epi32(vfitab,3);
1688 /* CUBIC SPLINE TABLE DISPERSION */
1689 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1690 F = _mm_setzero_pd();
1691 GMX_MM_TRANSPOSE2_PD(Y,F);
1692 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1693 H = _mm_setzero_pd();
1694 GMX_MM_TRANSPOSE2_PD(G,H);
1695 Heps = _mm_mul_pd(vfeps,H);
1696 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1697 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1698 fvdw6 = _mm_mul_pd(c6_00,FF);
1700 /* CUBIC SPLINE TABLE REPULSION */
1701 vfitab = _mm_add_epi32(vfitab,ifour);
1702 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1703 F = _mm_setzero_pd();
1704 GMX_MM_TRANSPOSE2_PD(Y,F);
1705 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1706 H = _mm_setzero_pd();
1707 GMX_MM_TRANSPOSE2_PD(G,H);
1708 Heps = _mm_mul_pd(vfeps,H);
1709 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1710 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1711 fvdw12 = _mm_mul_pd(c12_00,FF);
1712 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1716 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1718 /* Calculate temporary vectorial force */
1719 tx = _mm_mul_pd(fscal,dx00);
1720 ty = _mm_mul_pd(fscal,dy00);
1721 tz = _mm_mul_pd(fscal,dz00);
1723 /* Update vectorial force */
1724 fix0 = _mm_add_pd(fix0,tx);
1725 fiy0 = _mm_add_pd(fiy0,ty);
1726 fiz0 = _mm_add_pd(fiz0,tz);
1728 fjx0 = _mm_add_pd(fjx0,tx);
1729 fjy0 = _mm_add_pd(fjy0,ty);
1730 fjz0 = _mm_add_pd(fjz0,tz);
1732 /**************************
1733 * CALCULATE INTERACTIONS *
1734 **************************/
1736 /* COULOMB ELECTROSTATICS */
1737 velec = _mm_mul_pd(qq11,rinv11);
1738 felec = _mm_mul_pd(velec,rinvsq11);
1742 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1744 /* Calculate temporary vectorial force */
1745 tx = _mm_mul_pd(fscal,dx11);
1746 ty = _mm_mul_pd(fscal,dy11);
1747 tz = _mm_mul_pd(fscal,dz11);
1749 /* Update vectorial force */
1750 fix1 = _mm_add_pd(fix1,tx);
1751 fiy1 = _mm_add_pd(fiy1,ty);
1752 fiz1 = _mm_add_pd(fiz1,tz);
1754 fjx1 = _mm_add_pd(fjx1,tx);
1755 fjy1 = _mm_add_pd(fjy1,ty);
1756 fjz1 = _mm_add_pd(fjz1,tz);
1758 /**************************
1759 * CALCULATE INTERACTIONS *
1760 **************************/
1762 /* COULOMB ELECTROSTATICS */
1763 velec = _mm_mul_pd(qq12,rinv12);
1764 felec = _mm_mul_pd(velec,rinvsq12);
1768 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1770 /* Calculate temporary vectorial force */
1771 tx = _mm_mul_pd(fscal,dx12);
1772 ty = _mm_mul_pd(fscal,dy12);
1773 tz = _mm_mul_pd(fscal,dz12);
1775 /* Update vectorial force */
1776 fix1 = _mm_add_pd(fix1,tx);
1777 fiy1 = _mm_add_pd(fiy1,ty);
1778 fiz1 = _mm_add_pd(fiz1,tz);
1780 fjx2 = _mm_add_pd(fjx2,tx);
1781 fjy2 = _mm_add_pd(fjy2,ty);
1782 fjz2 = _mm_add_pd(fjz2,tz);
1784 /**************************
1785 * CALCULATE INTERACTIONS *
1786 **************************/
1788 /* COULOMB ELECTROSTATICS */
1789 velec = _mm_mul_pd(qq13,rinv13);
1790 felec = _mm_mul_pd(velec,rinvsq13);
1794 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1796 /* Calculate temporary vectorial force */
1797 tx = _mm_mul_pd(fscal,dx13);
1798 ty = _mm_mul_pd(fscal,dy13);
1799 tz = _mm_mul_pd(fscal,dz13);
1801 /* Update vectorial force */
1802 fix1 = _mm_add_pd(fix1,tx);
1803 fiy1 = _mm_add_pd(fiy1,ty);
1804 fiz1 = _mm_add_pd(fiz1,tz);
1806 fjx3 = _mm_add_pd(fjx3,tx);
1807 fjy3 = _mm_add_pd(fjy3,ty);
1808 fjz3 = _mm_add_pd(fjz3,tz);
1810 /**************************
1811 * CALCULATE INTERACTIONS *
1812 **************************/
1814 /* COULOMB ELECTROSTATICS */
1815 velec = _mm_mul_pd(qq21,rinv21);
1816 felec = _mm_mul_pd(velec,rinvsq21);
1820 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1822 /* Calculate temporary vectorial force */
1823 tx = _mm_mul_pd(fscal,dx21);
1824 ty = _mm_mul_pd(fscal,dy21);
1825 tz = _mm_mul_pd(fscal,dz21);
1827 /* Update vectorial force */
1828 fix2 = _mm_add_pd(fix2,tx);
1829 fiy2 = _mm_add_pd(fiy2,ty);
1830 fiz2 = _mm_add_pd(fiz2,tz);
1832 fjx1 = _mm_add_pd(fjx1,tx);
1833 fjy1 = _mm_add_pd(fjy1,ty);
1834 fjz1 = _mm_add_pd(fjz1,tz);
1836 /**************************
1837 * CALCULATE INTERACTIONS *
1838 **************************/
1840 /* COULOMB ELECTROSTATICS */
1841 velec = _mm_mul_pd(qq22,rinv22);
1842 felec = _mm_mul_pd(velec,rinvsq22);
1846 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1848 /* Calculate temporary vectorial force */
1849 tx = _mm_mul_pd(fscal,dx22);
1850 ty = _mm_mul_pd(fscal,dy22);
1851 tz = _mm_mul_pd(fscal,dz22);
1853 /* Update vectorial force */
1854 fix2 = _mm_add_pd(fix2,tx);
1855 fiy2 = _mm_add_pd(fiy2,ty);
1856 fiz2 = _mm_add_pd(fiz2,tz);
1858 fjx2 = _mm_add_pd(fjx2,tx);
1859 fjy2 = _mm_add_pd(fjy2,ty);
1860 fjz2 = _mm_add_pd(fjz2,tz);
1862 /**************************
1863 * CALCULATE INTERACTIONS *
1864 **************************/
1866 /* COULOMB ELECTROSTATICS */
1867 velec = _mm_mul_pd(qq23,rinv23);
1868 felec = _mm_mul_pd(velec,rinvsq23);
1872 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1874 /* Calculate temporary vectorial force */
1875 tx = _mm_mul_pd(fscal,dx23);
1876 ty = _mm_mul_pd(fscal,dy23);
1877 tz = _mm_mul_pd(fscal,dz23);
1879 /* Update vectorial force */
1880 fix2 = _mm_add_pd(fix2,tx);
1881 fiy2 = _mm_add_pd(fiy2,ty);
1882 fiz2 = _mm_add_pd(fiz2,tz);
1884 fjx3 = _mm_add_pd(fjx3,tx);
1885 fjy3 = _mm_add_pd(fjy3,ty);
1886 fjz3 = _mm_add_pd(fjz3,tz);
1888 /**************************
1889 * CALCULATE INTERACTIONS *
1890 **************************/
1892 /* COULOMB ELECTROSTATICS */
1893 velec = _mm_mul_pd(qq31,rinv31);
1894 felec = _mm_mul_pd(velec,rinvsq31);
1898 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1900 /* Calculate temporary vectorial force */
1901 tx = _mm_mul_pd(fscal,dx31);
1902 ty = _mm_mul_pd(fscal,dy31);
1903 tz = _mm_mul_pd(fscal,dz31);
1905 /* Update vectorial force */
1906 fix3 = _mm_add_pd(fix3,tx);
1907 fiy3 = _mm_add_pd(fiy3,ty);
1908 fiz3 = _mm_add_pd(fiz3,tz);
1910 fjx1 = _mm_add_pd(fjx1,tx);
1911 fjy1 = _mm_add_pd(fjy1,ty);
1912 fjz1 = _mm_add_pd(fjz1,tz);
1914 /**************************
1915 * CALCULATE INTERACTIONS *
1916 **************************/
1918 /* COULOMB ELECTROSTATICS */
1919 velec = _mm_mul_pd(qq32,rinv32);
1920 felec = _mm_mul_pd(velec,rinvsq32);
1924 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1926 /* Calculate temporary vectorial force */
1927 tx = _mm_mul_pd(fscal,dx32);
1928 ty = _mm_mul_pd(fscal,dy32);
1929 tz = _mm_mul_pd(fscal,dz32);
1931 /* Update vectorial force */
1932 fix3 = _mm_add_pd(fix3,tx);
1933 fiy3 = _mm_add_pd(fiy3,ty);
1934 fiz3 = _mm_add_pd(fiz3,tz);
1936 fjx2 = _mm_add_pd(fjx2,tx);
1937 fjy2 = _mm_add_pd(fjy2,ty);
1938 fjz2 = _mm_add_pd(fjz2,tz);
1940 /**************************
1941 * CALCULATE INTERACTIONS *
1942 **************************/
1944 /* COULOMB ELECTROSTATICS */
1945 velec = _mm_mul_pd(qq33,rinv33);
1946 felec = _mm_mul_pd(velec,rinvsq33);
1950 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1952 /* Calculate temporary vectorial force */
1953 tx = _mm_mul_pd(fscal,dx33);
1954 ty = _mm_mul_pd(fscal,dy33);
1955 tz = _mm_mul_pd(fscal,dz33);
1957 /* Update vectorial force */
1958 fix3 = _mm_add_pd(fix3,tx);
1959 fiy3 = _mm_add_pd(fiy3,ty);
1960 fiz3 = _mm_add_pd(fiz3,tz);
1962 fjx3 = _mm_add_pd(fjx3,tx);
1963 fjy3 = _mm_add_pd(fjy3,ty);
1964 fjz3 = _mm_add_pd(fjz3,tz);
1966 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1968 /* Inner loop uses 294 flops */
1971 /* End of innermost loop */
1973 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1974 f+i_coord_offset,fshift+i_shift_offset);
1976 /* Increment number of inner iterations */
1977 inneriter += j_index_end - j_index_start;
1979 /* Outer loop uses 24 flops */
1982 /* Increment number of outer iterations */
1985 /* Update outer/inner flops */
1987 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*294);