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 avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_avx_128_fma_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_avx_128_fma_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,twovfeps;
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 krf = _mm_set1_pd(fr->ic->k_rf);
138 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
139 crf = _mm_set1_pd(fr->ic->c_rf);
140 nvdwtype = fr->ntype;
142 vdwtype = mdatoms->typeA;
144 vftab = kernel_data->table_vdw->data;
145 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
147 /* Setup water-specific parameters */
148 inr = nlist->iinr[0];
149 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
150 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
151 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
154 jq1 = _mm_set1_pd(charge[inr+1]);
155 jq2 = _mm_set1_pd(charge[inr+2]);
156 jq3 = _mm_set1_pd(charge[inr+3]);
157 vdwjidx0A = 2*vdwtype[inr+0];
158 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
159 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
160 qq11 = _mm_mul_pd(iq1,jq1);
161 qq12 = _mm_mul_pd(iq1,jq2);
162 qq13 = _mm_mul_pd(iq1,jq3);
163 qq21 = _mm_mul_pd(iq2,jq1);
164 qq22 = _mm_mul_pd(iq2,jq2);
165 qq23 = _mm_mul_pd(iq2,jq3);
166 qq31 = _mm_mul_pd(iq3,jq1);
167 qq32 = _mm_mul_pd(iq3,jq2);
168 qq33 = _mm_mul_pd(iq3,jq3);
170 /* Avoid stupid compiler warnings */
178 /* Start outer loop over neighborlists */
179 for(iidx=0; iidx<nri; iidx++)
181 /* Load shift vector for this list */
182 i_shift_offset = DIM*shiftidx[iidx];
184 /* Load limits for loop over neighbors */
185 j_index_start = jindex[iidx];
186 j_index_end = jindex[iidx+1];
188 /* Get outer coordinate index */
190 i_coord_offset = DIM*inr;
192 /* Load i particle coords and add shift vector */
193 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
194 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
196 fix0 = _mm_setzero_pd();
197 fiy0 = _mm_setzero_pd();
198 fiz0 = _mm_setzero_pd();
199 fix1 = _mm_setzero_pd();
200 fiy1 = _mm_setzero_pd();
201 fiz1 = _mm_setzero_pd();
202 fix2 = _mm_setzero_pd();
203 fiy2 = _mm_setzero_pd();
204 fiz2 = _mm_setzero_pd();
205 fix3 = _mm_setzero_pd();
206 fiy3 = _mm_setzero_pd();
207 fiz3 = _mm_setzero_pd();
209 /* Reset potential sums */
210 velecsum = _mm_setzero_pd();
211 vvdwsum = _mm_setzero_pd();
213 /* Start inner kernel loop */
214 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
217 /* Get j neighbor index, and coordinate index */
220 j_coord_offsetA = DIM*jnrA;
221 j_coord_offsetB = DIM*jnrB;
223 /* load j atom coordinates */
224 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
225 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
226 &jy2,&jz2,&jx3,&jy3,&jz3);
228 /* Calculate displacement vector */
229 dx00 = _mm_sub_pd(ix0,jx0);
230 dy00 = _mm_sub_pd(iy0,jy0);
231 dz00 = _mm_sub_pd(iz0,jz0);
232 dx11 = _mm_sub_pd(ix1,jx1);
233 dy11 = _mm_sub_pd(iy1,jy1);
234 dz11 = _mm_sub_pd(iz1,jz1);
235 dx12 = _mm_sub_pd(ix1,jx2);
236 dy12 = _mm_sub_pd(iy1,jy2);
237 dz12 = _mm_sub_pd(iz1,jz2);
238 dx13 = _mm_sub_pd(ix1,jx3);
239 dy13 = _mm_sub_pd(iy1,jy3);
240 dz13 = _mm_sub_pd(iz1,jz3);
241 dx21 = _mm_sub_pd(ix2,jx1);
242 dy21 = _mm_sub_pd(iy2,jy1);
243 dz21 = _mm_sub_pd(iz2,jz1);
244 dx22 = _mm_sub_pd(ix2,jx2);
245 dy22 = _mm_sub_pd(iy2,jy2);
246 dz22 = _mm_sub_pd(iz2,jz2);
247 dx23 = _mm_sub_pd(ix2,jx3);
248 dy23 = _mm_sub_pd(iy2,jy3);
249 dz23 = _mm_sub_pd(iz2,jz3);
250 dx31 = _mm_sub_pd(ix3,jx1);
251 dy31 = _mm_sub_pd(iy3,jy1);
252 dz31 = _mm_sub_pd(iz3,jz1);
253 dx32 = _mm_sub_pd(ix3,jx2);
254 dy32 = _mm_sub_pd(iy3,jy2);
255 dz32 = _mm_sub_pd(iz3,jz2);
256 dx33 = _mm_sub_pd(ix3,jx3);
257 dy33 = _mm_sub_pd(iy3,jy3);
258 dz33 = _mm_sub_pd(iz3,jz3);
260 /* Calculate squared distance and things based on it */
261 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
262 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
263 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
264 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
265 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
266 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
267 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
268 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
269 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
270 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
272 rinv00 = gmx_mm_invsqrt_pd(rsq00);
273 rinv11 = gmx_mm_invsqrt_pd(rsq11);
274 rinv12 = gmx_mm_invsqrt_pd(rsq12);
275 rinv13 = gmx_mm_invsqrt_pd(rsq13);
276 rinv21 = gmx_mm_invsqrt_pd(rsq21);
277 rinv22 = gmx_mm_invsqrt_pd(rsq22);
278 rinv23 = gmx_mm_invsqrt_pd(rsq23);
279 rinv31 = gmx_mm_invsqrt_pd(rsq31);
280 rinv32 = gmx_mm_invsqrt_pd(rsq32);
281 rinv33 = gmx_mm_invsqrt_pd(rsq33);
283 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
284 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
285 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
286 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
287 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
288 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
289 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
290 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
291 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
293 fjx0 = _mm_setzero_pd();
294 fjy0 = _mm_setzero_pd();
295 fjz0 = _mm_setzero_pd();
296 fjx1 = _mm_setzero_pd();
297 fjy1 = _mm_setzero_pd();
298 fjz1 = _mm_setzero_pd();
299 fjx2 = _mm_setzero_pd();
300 fjy2 = _mm_setzero_pd();
301 fjz2 = _mm_setzero_pd();
302 fjx3 = _mm_setzero_pd();
303 fjy3 = _mm_setzero_pd();
304 fjz3 = _mm_setzero_pd();
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 r00 = _mm_mul_pd(rsq00,rinv00);
312 /* Calculate table index by multiplying r with table scale and truncate to integer */
313 rt = _mm_mul_pd(r00,vftabscale);
314 vfitab = _mm_cvttpd_epi32(rt);
316 vfeps = _mm_frcz_pd(rt);
318 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
320 twovfeps = _mm_add_pd(vfeps,vfeps);
321 vfitab = _mm_slli_epi32(vfitab,3);
323 /* CUBIC SPLINE TABLE DISPERSION */
324 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
325 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
326 GMX_MM_TRANSPOSE2_PD(Y,F);
327 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
328 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
329 GMX_MM_TRANSPOSE2_PD(G,H);
330 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
331 VV = _mm_macc_pd(vfeps,Fp,Y);
332 vvdw6 = _mm_mul_pd(c6_00,VV);
333 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
334 fvdw6 = _mm_mul_pd(c6_00,FF);
336 /* CUBIC SPLINE TABLE REPULSION */
337 vfitab = _mm_add_epi32(vfitab,ifour);
338 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
339 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
340 GMX_MM_TRANSPOSE2_PD(Y,F);
341 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
342 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
343 GMX_MM_TRANSPOSE2_PD(G,H);
344 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
345 VV = _mm_macc_pd(vfeps,Fp,Y);
346 vvdw12 = _mm_mul_pd(c12_00,VV);
347 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
348 fvdw12 = _mm_mul_pd(c12_00,FF);
349 vvdw = _mm_add_pd(vvdw12,vvdw6);
350 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
357 /* Update vectorial force */
358 fix0 = _mm_macc_pd(dx00,fscal,fix0);
359 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
360 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
362 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
363 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
364 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 /* REACTION-FIELD ELECTROSTATICS */
371 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
372 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 velecsum = _mm_add_pd(velecsum,velec);
379 /* Update vectorial force */
380 fix1 = _mm_macc_pd(dx11,fscal,fix1);
381 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
382 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
384 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
385 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
386 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 /* REACTION-FIELD ELECTROSTATICS */
393 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
394 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velecsum = _mm_add_pd(velecsum,velec);
401 /* Update vectorial force */
402 fix1 = _mm_macc_pd(dx12,fscal,fix1);
403 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
404 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
406 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
407 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
408 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 /* REACTION-FIELD ELECTROSTATICS */
415 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
416 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
418 /* Update potential sum for this i atom from the interaction with this j atom. */
419 velecsum = _mm_add_pd(velecsum,velec);
423 /* Update vectorial force */
424 fix1 = _mm_macc_pd(dx13,fscal,fix1);
425 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
426 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
428 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
429 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
430 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
432 /**************************
433 * CALCULATE INTERACTIONS *
434 **************************/
436 /* REACTION-FIELD ELECTROSTATICS */
437 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
438 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
440 /* Update potential sum for this i atom from the interaction with this j atom. */
441 velecsum = _mm_add_pd(velecsum,velec);
445 /* Update vectorial force */
446 fix2 = _mm_macc_pd(dx21,fscal,fix2);
447 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
448 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
450 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
451 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
452 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
458 /* REACTION-FIELD ELECTROSTATICS */
459 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
460 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
462 /* Update potential sum for this i atom from the interaction with this j atom. */
463 velecsum = _mm_add_pd(velecsum,velec);
467 /* Update vectorial force */
468 fix2 = _mm_macc_pd(dx22,fscal,fix2);
469 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
470 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
472 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
473 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
474 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
476 /**************************
477 * CALCULATE INTERACTIONS *
478 **************************/
480 /* REACTION-FIELD ELECTROSTATICS */
481 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
482 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
484 /* Update potential sum for this i atom from the interaction with this j atom. */
485 velecsum = _mm_add_pd(velecsum,velec);
489 /* Update vectorial force */
490 fix2 = _mm_macc_pd(dx23,fscal,fix2);
491 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
492 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
494 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
495 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
496 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
498 /**************************
499 * CALCULATE INTERACTIONS *
500 **************************/
502 /* REACTION-FIELD ELECTROSTATICS */
503 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
504 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
506 /* Update potential sum for this i atom from the interaction with this j atom. */
507 velecsum = _mm_add_pd(velecsum,velec);
511 /* Update vectorial force */
512 fix3 = _mm_macc_pd(dx31,fscal,fix3);
513 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
514 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
516 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
517 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
518 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
520 /**************************
521 * CALCULATE INTERACTIONS *
522 **************************/
524 /* REACTION-FIELD ELECTROSTATICS */
525 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
526 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
528 /* Update potential sum for this i atom from the interaction with this j atom. */
529 velecsum = _mm_add_pd(velecsum,velec);
533 /* Update vectorial force */
534 fix3 = _mm_macc_pd(dx32,fscal,fix3);
535 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
536 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
538 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
539 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
540 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 /* REACTION-FIELD ELECTROSTATICS */
547 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
548 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
550 /* Update potential sum for this i atom from the interaction with this j atom. */
551 velecsum = _mm_add_pd(velecsum,velec);
555 /* Update vectorial force */
556 fix3 = _mm_macc_pd(dx33,fscal,fix3);
557 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
558 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
560 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
561 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
562 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
564 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);
566 /* Inner loop uses 377 flops */
573 j_coord_offsetA = DIM*jnrA;
575 /* load j atom coordinates */
576 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
577 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
578 &jy2,&jz2,&jx3,&jy3,&jz3);
580 /* Calculate displacement vector */
581 dx00 = _mm_sub_pd(ix0,jx0);
582 dy00 = _mm_sub_pd(iy0,jy0);
583 dz00 = _mm_sub_pd(iz0,jz0);
584 dx11 = _mm_sub_pd(ix1,jx1);
585 dy11 = _mm_sub_pd(iy1,jy1);
586 dz11 = _mm_sub_pd(iz1,jz1);
587 dx12 = _mm_sub_pd(ix1,jx2);
588 dy12 = _mm_sub_pd(iy1,jy2);
589 dz12 = _mm_sub_pd(iz1,jz2);
590 dx13 = _mm_sub_pd(ix1,jx3);
591 dy13 = _mm_sub_pd(iy1,jy3);
592 dz13 = _mm_sub_pd(iz1,jz3);
593 dx21 = _mm_sub_pd(ix2,jx1);
594 dy21 = _mm_sub_pd(iy2,jy1);
595 dz21 = _mm_sub_pd(iz2,jz1);
596 dx22 = _mm_sub_pd(ix2,jx2);
597 dy22 = _mm_sub_pd(iy2,jy2);
598 dz22 = _mm_sub_pd(iz2,jz2);
599 dx23 = _mm_sub_pd(ix2,jx3);
600 dy23 = _mm_sub_pd(iy2,jy3);
601 dz23 = _mm_sub_pd(iz2,jz3);
602 dx31 = _mm_sub_pd(ix3,jx1);
603 dy31 = _mm_sub_pd(iy3,jy1);
604 dz31 = _mm_sub_pd(iz3,jz1);
605 dx32 = _mm_sub_pd(ix3,jx2);
606 dy32 = _mm_sub_pd(iy3,jy2);
607 dz32 = _mm_sub_pd(iz3,jz2);
608 dx33 = _mm_sub_pd(ix3,jx3);
609 dy33 = _mm_sub_pd(iy3,jy3);
610 dz33 = _mm_sub_pd(iz3,jz3);
612 /* Calculate squared distance and things based on it */
613 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
614 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
615 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
616 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
617 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
618 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
619 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
620 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
621 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
622 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
624 rinv00 = gmx_mm_invsqrt_pd(rsq00);
625 rinv11 = gmx_mm_invsqrt_pd(rsq11);
626 rinv12 = gmx_mm_invsqrt_pd(rsq12);
627 rinv13 = gmx_mm_invsqrt_pd(rsq13);
628 rinv21 = gmx_mm_invsqrt_pd(rsq21);
629 rinv22 = gmx_mm_invsqrt_pd(rsq22);
630 rinv23 = gmx_mm_invsqrt_pd(rsq23);
631 rinv31 = gmx_mm_invsqrt_pd(rsq31);
632 rinv32 = gmx_mm_invsqrt_pd(rsq32);
633 rinv33 = gmx_mm_invsqrt_pd(rsq33);
635 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
636 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
637 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
638 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
639 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
640 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
641 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
642 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
643 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
645 fjx0 = _mm_setzero_pd();
646 fjy0 = _mm_setzero_pd();
647 fjz0 = _mm_setzero_pd();
648 fjx1 = _mm_setzero_pd();
649 fjy1 = _mm_setzero_pd();
650 fjz1 = _mm_setzero_pd();
651 fjx2 = _mm_setzero_pd();
652 fjy2 = _mm_setzero_pd();
653 fjz2 = _mm_setzero_pd();
654 fjx3 = _mm_setzero_pd();
655 fjy3 = _mm_setzero_pd();
656 fjz3 = _mm_setzero_pd();
658 /**************************
659 * CALCULATE INTERACTIONS *
660 **************************/
662 r00 = _mm_mul_pd(rsq00,rinv00);
664 /* Calculate table index by multiplying r with table scale and truncate to integer */
665 rt = _mm_mul_pd(r00,vftabscale);
666 vfitab = _mm_cvttpd_epi32(rt);
668 vfeps = _mm_frcz_pd(rt);
670 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
672 twovfeps = _mm_add_pd(vfeps,vfeps);
673 vfitab = _mm_slli_epi32(vfitab,3);
675 /* CUBIC SPLINE TABLE DISPERSION */
676 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
677 F = _mm_setzero_pd();
678 GMX_MM_TRANSPOSE2_PD(Y,F);
679 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
680 H = _mm_setzero_pd();
681 GMX_MM_TRANSPOSE2_PD(G,H);
682 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
683 VV = _mm_macc_pd(vfeps,Fp,Y);
684 vvdw6 = _mm_mul_pd(c6_00,VV);
685 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
686 fvdw6 = _mm_mul_pd(c6_00,FF);
688 /* CUBIC SPLINE TABLE REPULSION */
689 vfitab = _mm_add_epi32(vfitab,ifour);
690 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
691 F = _mm_setzero_pd();
692 GMX_MM_TRANSPOSE2_PD(Y,F);
693 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
694 H = _mm_setzero_pd();
695 GMX_MM_TRANSPOSE2_PD(G,H);
696 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
697 VV = _mm_macc_pd(vfeps,Fp,Y);
698 vvdw12 = _mm_mul_pd(c12_00,VV);
699 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
700 fvdw12 = _mm_mul_pd(c12_00,FF);
701 vvdw = _mm_add_pd(vvdw12,vvdw6);
702 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
704 /* Update potential sum for this i atom from the interaction with this j atom. */
705 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
706 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
710 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
712 /* Update vectorial force */
713 fix0 = _mm_macc_pd(dx00,fscal,fix0);
714 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
715 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
717 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
718 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
719 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
721 /**************************
722 * CALCULATE INTERACTIONS *
723 **************************/
725 /* REACTION-FIELD ELECTROSTATICS */
726 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
727 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
729 /* Update potential sum for this i atom from the interaction with this j atom. */
730 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
731 velecsum = _mm_add_pd(velecsum,velec);
735 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
737 /* Update vectorial force */
738 fix1 = _mm_macc_pd(dx11,fscal,fix1);
739 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
740 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
742 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
743 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
744 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
746 /**************************
747 * CALCULATE INTERACTIONS *
748 **************************/
750 /* REACTION-FIELD ELECTROSTATICS */
751 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
752 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
754 /* Update potential sum for this i atom from the interaction with this j atom. */
755 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
756 velecsum = _mm_add_pd(velecsum,velec);
760 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
762 /* Update vectorial force */
763 fix1 = _mm_macc_pd(dx12,fscal,fix1);
764 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
765 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
767 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
768 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
769 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
771 /**************************
772 * CALCULATE INTERACTIONS *
773 **************************/
775 /* REACTION-FIELD ELECTROSTATICS */
776 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
777 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
779 /* Update potential sum for this i atom from the interaction with this j atom. */
780 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
781 velecsum = _mm_add_pd(velecsum,velec);
785 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
787 /* Update vectorial force */
788 fix1 = _mm_macc_pd(dx13,fscal,fix1);
789 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
790 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
792 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
793 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
794 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
796 /**************************
797 * CALCULATE INTERACTIONS *
798 **************************/
800 /* REACTION-FIELD ELECTROSTATICS */
801 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
802 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
804 /* Update potential sum for this i atom from the interaction with this j atom. */
805 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
806 velecsum = _mm_add_pd(velecsum,velec);
810 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
812 /* Update vectorial force */
813 fix2 = _mm_macc_pd(dx21,fscal,fix2);
814 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
815 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
817 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
818 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
819 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
821 /**************************
822 * CALCULATE INTERACTIONS *
823 **************************/
825 /* REACTION-FIELD ELECTROSTATICS */
826 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
827 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
829 /* Update potential sum for this i atom from the interaction with this j atom. */
830 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
831 velecsum = _mm_add_pd(velecsum,velec);
835 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
837 /* Update vectorial force */
838 fix2 = _mm_macc_pd(dx22,fscal,fix2);
839 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
840 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
842 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
843 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
844 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
846 /**************************
847 * CALCULATE INTERACTIONS *
848 **************************/
850 /* REACTION-FIELD ELECTROSTATICS */
851 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
852 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
854 /* Update potential sum for this i atom from the interaction with this j atom. */
855 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
856 velecsum = _mm_add_pd(velecsum,velec);
860 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
862 /* Update vectorial force */
863 fix2 = _mm_macc_pd(dx23,fscal,fix2);
864 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
865 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
867 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
868 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
869 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 /* REACTION-FIELD ELECTROSTATICS */
876 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
877 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
879 /* Update potential sum for this i atom from the interaction with this j atom. */
880 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
881 velecsum = _mm_add_pd(velecsum,velec);
885 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
887 /* Update vectorial force */
888 fix3 = _mm_macc_pd(dx31,fscal,fix3);
889 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
890 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
892 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
893 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
894 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 /* REACTION-FIELD ELECTROSTATICS */
901 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
902 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
904 /* Update potential sum for this i atom from the interaction with this j atom. */
905 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
906 velecsum = _mm_add_pd(velecsum,velec);
910 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
912 /* Update vectorial force */
913 fix3 = _mm_macc_pd(dx32,fscal,fix3);
914 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
915 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
917 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
918 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
919 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
921 /**************************
922 * CALCULATE INTERACTIONS *
923 **************************/
925 /* REACTION-FIELD ELECTROSTATICS */
926 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
927 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
929 /* Update potential sum for this i atom from the interaction with this j atom. */
930 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
931 velecsum = _mm_add_pd(velecsum,velec);
935 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
937 /* Update vectorial force */
938 fix3 = _mm_macc_pd(dx33,fscal,fix3);
939 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
940 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
942 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
943 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
944 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
946 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
948 /* Inner loop uses 377 flops */
951 /* End of innermost loop */
953 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
954 f+i_coord_offset,fshift+i_shift_offset);
957 /* Update potential energies */
958 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
959 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
961 /* Increment number of inner iterations */
962 inneriter += j_index_end - j_index_start;
964 /* Outer loop uses 26 flops */
967 /* Increment number of outer iterations */
970 /* Update outer/inner flops */
972 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*377);
975 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_avx_128_fma_double
976 * Electrostatics interaction: ReactionField
977 * VdW interaction: CubicSplineTable
978 * Geometry: Water4-Water4
979 * Calculate force/pot: Force
982 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_avx_128_fma_double
983 (t_nblist * gmx_restrict nlist,
984 rvec * gmx_restrict xx,
985 rvec * gmx_restrict ff,
986 t_forcerec * gmx_restrict fr,
987 t_mdatoms * gmx_restrict mdatoms,
988 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
989 t_nrnb * gmx_restrict nrnb)
991 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
992 * just 0 for non-waters.
993 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
994 * jnr indices corresponding to data put in the four positions in the SIMD register.
996 int i_shift_offset,i_coord_offset,outeriter,inneriter;
997 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
999 int j_coord_offsetA,j_coord_offsetB;
1000 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1001 real rcutoff_scalar;
1002 real *shiftvec,*fshift,*x,*f;
1003 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1005 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1007 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1009 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1011 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1012 int vdwjidx0A,vdwjidx0B;
1013 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1014 int vdwjidx1A,vdwjidx1B;
1015 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1016 int vdwjidx2A,vdwjidx2B;
1017 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1018 int vdwjidx3A,vdwjidx3B;
1019 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1020 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1021 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1022 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1023 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1024 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1025 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1026 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1027 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1028 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1029 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1030 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1033 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1036 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1037 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1039 __m128i ifour = _mm_set1_epi32(4);
1040 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1042 __m128d dummy_mask,cutoff_mask;
1043 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1044 __m128d one = _mm_set1_pd(1.0);
1045 __m128d two = _mm_set1_pd(2.0);
1051 jindex = nlist->jindex;
1053 shiftidx = nlist->shift;
1055 shiftvec = fr->shift_vec[0];
1056 fshift = fr->fshift[0];
1057 facel = _mm_set1_pd(fr->epsfac);
1058 charge = mdatoms->chargeA;
1059 krf = _mm_set1_pd(fr->ic->k_rf);
1060 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1061 crf = _mm_set1_pd(fr->ic->c_rf);
1062 nvdwtype = fr->ntype;
1063 vdwparam = fr->nbfp;
1064 vdwtype = mdatoms->typeA;
1066 vftab = kernel_data->table_vdw->data;
1067 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1069 /* Setup water-specific parameters */
1070 inr = nlist->iinr[0];
1071 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1072 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1073 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1074 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1076 jq1 = _mm_set1_pd(charge[inr+1]);
1077 jq2 = _mm_set1_pd(charge[inr+2]);
1078 jq3 = _mm_set1_pd(charge[inr+3]);
1079 vdwjidx0A = 2*vdwtype[inr+0];
1080 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1081 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1082 qq11 = _mm_mul_pd(iq1,jq1);
1083 qq12 = _mm_mul_pd(iq1,jq2);
1084 qq13 = _mm_mul_pd(iq1,jq3);
1085 qq21 = _mm_mul_pd(iq2,jq1);
1086 qq22 = _mm_mul_pd(iq2,jq2);
1087 qq23 = _mm_mul_pd(iq2,jq3);
1088 qq31 = _mm_mul_pd(iq3,jq1);
1089 qq32 = _mm_mul_pd(iq3,jq2);
1090 qq33 = _mm_mul_pd(iq3,jq3);
1092 /* Avoid stupid compiler warnings */
1094 j_coord_offsetA = 0;
1095 j_coord_offsetB = 0;
1100 /* Start outer loop over neighborlists */
1101 for(iidx=0; iidx<nri; iidx++)
1103 /* Load shift vector for this list */
1104 i_shift_offset = DIM*shiftidx[iidx];
1106 /* Load limits for loop over neighbors */
1107 j_index_start = jindex[iidx];
1108 j_index_end = jindex[iidx+1];
1110 /* Get outer coordinate index */
1112 i_coord_offset = DIM*inr;
1114 /* Load i particle coords and add shift vector */
1115 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1116 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1118 fix0 = _mm_setzero_pd();
1119 fiy0 = _mm_setzero_pd();
1120 fiz0 = _mm_setzero_pd();
1121 fix1 = _mm_setzero_pd();
1122 fiy1 = _mm_setzero_pd();
1123 fiz1 = _mm_setzero_pd();
1124 fix2 = _mm_setzero_pd();
1125 fiy2 = _mm_setzero_pd();
1126 fiz2 = _mm_setzero_pd();
1127 fix3 = _mm_setzero_pd();
1128 fiy3 = _mm_setzero_pd();
1129 fiz3 = _mm_setzero_pd();
1131 /* Start inner kernel loop */
1132 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1135 /* Get j neighbor index, and coordinate index */
1137 jnrB = jjnr[jidx+1];
1138 j_coord_offsetA = DIM*jnrA;
1139 j_coord_offsetB = DIM*jnrB;
1141 /* load j atom coordinates */
1142 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1143 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1144 &jy2,&jz2,&jx3,&jy3,&jz3);
1146 /* Calculate displacement vector */
1147 dx00 = _mm_sub_pd(ix0,jx0);
1148 dy00 = _mm_sub_pd(iy0,jy0);
1149 dz00 = _mm_sub_pd(iz0,jz0);
1150 dx11 = _mm_sub_pd(ix1,jx1);
1151 dy11 = _mm_sub_pd(iy1,jy1);
1152 dz11 = _mm_sub_pd(iz1,jz1);
1153 dx12 = _mm_sub_pd(ix1,jx2);
1154 dy12 = _mm_sub_pd(iy1,jy2);
1155 dz12 = _mm_sub_pd(iz1,jz2);
1156 dx13 = _mm_sub_pd(ix1,jx3);
1157 dy13 = _mm_sub_pd(iy1,jy3);
1158 dz13 = _mm_sub_pd(iz1,jz3);
1159 dx21 = _mm_sub_pd(ix2,jx1);
1160 dy21 = _mm_sub_pd(iy2,jy1);
1161 dz21 = _mm_sub_pd(iz2,jz1);
1162 dx22 = _mm_sub_pd(ix2,jx2);
1163 dy22 = _mm_sub_pd(iy2,jy2);
1164 dz22 = _mm_sub_pd(iz2,jz2);
1165 dx23 = _mm_sub_pd(ix2,jx3);
1166 dy23 = _mm_sub_pd(iy2,jy3);
1167 dz23 = _mm_sub_pd(iz2,jz3);
1168 dx31 = _mm_sub_pd(ix3,jx1);
1169 dy31 = _mm_sub_pd(iy3,jy1);
1170 dz31 = _mm_sub_pd(iz3,jz1);
1171 dx32 = _mm_sub_pd(ix3,jx2);
1172 dy32 = _mm_sub_pd(iy3,jy2);
1173 dz32 = _mm_sub_pd(iz3,jz2);
1174 dx33 = _mm_sub_pd(ix3,jx3);
1175 dy33 = _mm_sub_pd(iy3,jy3);
1176 dz33 = _mm_sub_pd(iz3,jz3);
1178 /* Calculate squared distance and things based on it */
1179 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1180 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1181 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1182 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1183 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1184 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1185 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1186 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1187 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1188 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1190 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1191 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1192 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1193 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1194 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1195 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1196 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1197 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1198 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1199 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1201 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1202 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1203 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1204 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1205 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1206 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1207 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1208 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1209 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1211 fjx0 = _mm_setzero_pd();
1212 fjy0 = _mm_setzero_pd();
1213 fjz0 = _mm_setzero_pd();
1214 fjx1 = _mm_setzero_pd();
1215 fjy1 = _mm_setzero_pd();
1216 fjz1 = _mm_setzero_pd();
1217 fjx2 = _mm_setzero_pd();
1218 fjy2 = _mm_setzero_pd();
1219 fjz2 = _mm_setzero_pd();
1220 fjx3 = _mm_setzero_pd();
1221 fjy3 = _mm_setzero_pd();
1222 fjz3 = _mm_setzero_pd();
1224 /**************************
1225 * CALCULATE INTERACTIONS *
1226 **************************/
1228 r00 = _mm_mul_pd(rsq00,rinv00);
1230 /* Calculate table index by multiplying r with table scale and truncate to integer */
1231 rt = _mm_mul_pd(r00,vftabscale);
1232 vfitab = _mm_cvttpd_epi32(rt);
1234 vfeps = _mm_frcz_pd(rt);
1236 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1238 twovfeps = _mm_add_pd(vfeps,vfeps);
1239 vfitab = _mm_slli_epi32(vfitab,3);
1241 /* CUBIC SPLINE TABLE DISPERSION */
1242 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1243 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1244 GMX_MM_TRANSPOSE2_PD(Y,F);
1245 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1246 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1247 GMX_MM_TRANSPOSE2_PD(G,H);
1248 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1249 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1250 fvdw6 = _mm_mul_pd(c6_00,FF);
1252 /* CUBIC SPLINE TABLE REPULSION */
1253 vfitab = _mm_add_epi32(vfitab,ifour);
1254 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1255 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1256 GMX_MM_TRANSPOSE2_PD(Y,F);
1257 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1258 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1259 GMX_MM_TRANSPOSE2_PD(G,H);
1260 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1261 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1262 fvdw12 = _mm_mul_pd(c12_00,FF);
1263 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1267 /* Update vectorial force */
1268 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1269 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1270 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1272 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1273 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1274 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1276 /**************************
1277 * CALCULATE INTERACTIONS *
1278 **************************/
1280 /* REACTION-FIELD ELECTROSTATICS */
1281 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1285 /* Update vectorial force */
1286 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1287 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1288 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1290 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1291 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1292 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1294 /**************************
1295 * CALCULATE INTERACTIONS *
1296 **************************/
1298 /* REACTION-FIELD ELECTROSTATICS */
1299 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1303 /* Update vectorial force */
1304 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1305 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1306 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1308 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1309 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1310 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1312 /**************************
1313 * CALCULATE INTERACTIONS *
1314 **************************/
1316 /* REACTION-FIELD ELECTROSTATICS */
1317 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1321 /* Update vectorial force */
1322 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1323 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1324 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1326 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1327 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1328 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1330 /**************************
1331 * CALCULATE INTERACTIONS *
1332 **************************/
1334 /* REACTION-FIELD ELECTROSTATICS */
1335 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1339 /* Update vectorial force */
1340 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1341 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1342 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1344 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1345 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1346 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1348 /**************************
1349 * CALCULATE INTERACTIONS *
1350 **************************/
1352 /* REACTION-FIELD ELECTROSTATICS */
1353 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1357 /* Update vectorial force */
1358 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1359 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1360 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1362 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1363 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1364 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1366 /**************************
1367 * CALCULATE INTERACTIONS *
1368 **************************/
1370 /* REACTION-FIELD ELECTROSTATICS */
1371 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1375 /* Update vectorial force */
1376 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1377 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1378 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1380 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1381 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1382 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1384 /**************************
1385 * CALCULATE INTERACTIONS *
1386 **************************/
1388 /* REACTION-FIELD ELECTROSTATICS */
1389 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1393 /* Update vectorial force */
1394 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1395 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1396 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1398 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1399 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1400 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1402 /**************************
1403 * CALCULATE INTERACTIONS *
1404 **************************/
1406 /* REACTION-FIELD ELECTROSTATICS */
1407 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1411 /* Update vectorial force */
1412 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1413 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1414 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1416 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1417 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1418 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1420 /**************************
1421 * CALCULATE INTERACTIONS *
1422 **************************/
1424 /* REACTION-FIELD ELECTROSTATICS */
1425 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1429 /* Update vectorial force */
1430 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1431 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1432 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1434 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1435 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1436 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1438 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);
1440 /* Inner loop uses 324 flops */
1443 if(jidx<j_index_end)
1447 j_coord_offsetA = DIM*jnrA;
1449 /* load j atom coordinates */
1450 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1451 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1452 &jy2,&jz2,&jx3,&jy3,&jz3);
1454 /* Calculate displacement vector */
1455 dx00 = _mm_sub_pd(ix0,jx0);
1456 dy00 = _mm_sub_pd(iy0,jy0);
1457 dz00 = _mm_sub_pd(iz0,jz0);
1458 dx11 = _mm_sub_pd(ix1,jx1);
1459 dy11 = _mm_sub_pd(iy1,jy1);
1460 dz11 = _mm_sub_pd(iz1,jz1);
1461 dx12 = _mm_sub_pd(ix1,jx2);
1462 dy12 = _mm_sub_pd(iy1,jy2);
1463 dz12 = _mm_sub_pd(iz1,jz2);
1464 dx13 = _mm_sub_pd(ix1,jx3);
1465 dy13 = _mm_sub_pd(iy1,jy3);
1466 dz13 = _mm_sub_pd(iz1,jz3);
1467 dx21 = _mm_sub_pd(ix2,jx1);
1468 dy21 = _mm_sub_pd(iy2,jy1);
1469 dz21 = _mm_sub_pd(iz2,jz1);
1470 dx22 = _mm_sub_pd(ix2,jx2);
1471 dy22 = _mm_sub_pd(iy2,jy2);
1472 dz22 = _mm_sub_pd(iz2,jz2);
1473 dx23 = _mm_sub_pd(ix2,jx3);
1474 dy23 = _mm_sub_pd(iy2,jy3);
1475 dz23 = _mm_sub_pd(iz2,jz3);
1476 dx31 = _mm_sub_pd(ix3,jx1);
1477 dy31 = _mm_sub_pd(iy3,jy1);
1478 dz31 = _mm_sub_pd(iz3,jz1);
1479 dx32 = _mm_sub_pd(ix3,jx2);
1480 dy32 = _mm_sub_pd(iy3,jy2);
1481 dz32 = _mm_sub_pd(iz3,jz2);
1482 dx33 = _mm_sub_pd(ix3,jx3);
1483 dy33 = _mm_sub_pd(iy3,jy3);
1484 dz33 = _mm_sub_pd(iz3,jz3);
1486 /* Calculate squared distance and things based on it */
1487 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1488 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1489 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1490 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1491 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1492 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1493 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1494 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1495 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1496 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1498 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1499 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1500 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1501 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1502 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1503 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1504 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1505 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1506 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1507 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1509 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1510 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1511 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1512 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1513 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1514 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1515 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1516 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1517 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1519 fjx0 = _mm_setzero_pd();
1520 fjy0 = _mm_setzero_pd();
1521 fjz0 = _mm_setzero_pd();
1522 fjx1 = _mm_setzero_pd();
1523 fjy1 = _mm_setzero_pd();
1524 fjz1 = _mm_setzero_pd();
1525 fjx2 = _mm_setzero_pd();
1526 fjy2 = _mm_setzero_pd();
1527 fjz2 = _mm_setzero_pd();
1528 fjx3 = _mm_setzero_pd();
1529 fjy3 = _mm_setzero_pd();
1530 fjz3 = _mm_setzero_pd();
1532 /**************************
1533 * CALCULATE INTERACTIONS *
1534 **************************/
1536 r00 = _mm_mul_pd(rsq00,rinv00);
1538 /* Calculate table index by multiplying r with table scale and truncate to integer */
1539 rt = _mm_mul_pd(r00,vftabscale);
1540 vfitab = _mm_cvttpd_epi32(rt);
1542 vfeps = _mm_frcz_pd(rt);
1544 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1546 twovfeps = _mm_add_pd(vfeps,vfeps);
1547 vfitab = _mm_slli_epi32(vfitab,3);
1549 /* CUBIC SPLINE TABLE DISPERSION */
1550 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1551 F = _mm_setzero_pd();
1552 GMX_MM_TRANSPOSE2_PD(Y,F);
1553 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1554 H = _mm_setzero_pd();
1555 GMX_MM_TRANSPOSE2_PD(G,H);
1556 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1557 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1558 fvdw6 = _mm_mul_pd(c6_00,FF);
1560 /* CUBIC SPLINE TABLE REPULSION */
1561 vfitab = _mm_add_epi32(vfitab,ifour);
1562 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1563 F = _mm_setzero_pd();
1564 GMX_MM_TRANSPOSE2_PD(Y,F);
1565 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1566 H = _mm_setzero_pd();
1567 GMX_MM_TRANSPOSE2_PD(G,H);
1568 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1569 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1570 fvdw12 = _mm_mul_pd(c12_00,FF);
1571 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1575 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1577 /* Update vectorial force */
1578 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1579 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1580 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1582 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1583 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1584 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1586 /**************************
1587 * CALCULATE INTERACTIONS *
1588 **************************/
1590 /* REACTION-FIELD ELECTROSTATICS */
1591 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1595 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1597 /* Update vectorial force */
1598 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1599 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1600 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1602 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1603 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1604 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1606 /**************************
1607 * CALCULATE INTERACTIONS *
1608 **************************/
1610 /* REACTION-FIELD ELECTROSTATICS */
1611 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1615 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1617 /* Update vectorial force */
1618 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1619 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1620 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1622 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1623 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1624 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1626 /**************************
1627 * CALCULATE INTERACTIONS *
1628 **************************/
1630 /* REACTION-FIELD ELECTROSTATICS */
1631 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1635 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1637 /* Update vectorial force */
1638 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1639 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1640 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1642 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1643 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1644 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1646 /**************************
1647 * CALCULATE INTERACTIONS *
1648 **************************/
1650 /* REACTION-FIELD ELECTROSTATICS */
1651 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1655 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1657 /* Update vectorial force */
1658 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1659 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1660 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1662 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1663 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1664 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1666 /**************************
1667 * CALCULATE INTERACTIONS *
1668 **************************/
1670 /* REACTION-FIELD ELECTROSTATICS */
1671 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1675 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1677 /* Update vectorial force */
1678 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1679 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1680 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1682 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1683 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1684 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1686 /**************************
1687 * CALCULATE INTERACTIONS *
1688 **************************/
1690 /* REACTION-FIELD ELECTROSTATICS */
1691 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1695 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1697 /* Update vectorial force */
1698 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1699 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1700 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1702 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1703 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1704 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1706 /**************************
1707 * CALCULATE INTERACTIONS *
1708 **************************/
1710 /* REACTION-FIELD ELECTROSTATICS */
1711 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1715 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1717 /* Update vectorial force */
1718 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1719 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1720 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1722 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1723 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1724 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1726 /**************************
1727 * CALCULATE INTERACTIONS *
1728 **************************/
1730 /* REACTION-FIELD ELECTROSTATICS */
1731 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1735 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1737 /* Update vectorial force */
1738 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1739 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1740 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1742 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1743 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1744 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1746 /**************************
1747 * CALCULATE INTERACTIONS *
1748 **************************/
1750 /* REACTION-FIELD ELECTROSTATICS */
1751 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1755 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1757 /* Update vectorial force */
1758 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1759 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1760 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1762 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1763 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1764 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1766 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1768 /* Inner loop uses 324 flops */
1771 /* End of innermost loop */
1773 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1774 f+i_coord_offset,fshift+i_shift_offset);
1776 /* Increment number of inner iterations */
1777 inneriter += j_index_end - j_index_start;
1779 /* Outer loop uses 24 flops */
1782 /* Increment number of outer iterations */
1785 /* Update outer/inner flops */
1787 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*324);