2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
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 sse4_1_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_sse4_1_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_sse4_1_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
104 __m128d one_half = _mm_set1_pd(0.5);
105 __m128d minus_one = _mm_set1_pd(-1.0);
107 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
109 __m128d dummy_mask,cutoff_mask;
110 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
111 __m128d one = _mm_set1_pd(1.0);
112 __m128d two = _mm_set1_pd(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm_set1_pd(fr->epsfac);
125 charge = mdatoms->chargeA;
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
129 vdwgridparam = fr->ljpme_c6grid;
130 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
131 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
132 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
134 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
135 ewtab = fr->ic->tabq_coul_FDV0;
136 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
137 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
139 /* Setup water-specific parameters */
140 inr = nlist->iinr[0];
141 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
142 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
143 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
144 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
146 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
147 rcutoff_scalar = fr->rcoulomb;
148 rcutoff = _mm_set1_pd(rcutoff_scalar);
149 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
151 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
152 rvdw = _mm_set1_pd(fr->rvdw);
154 /* Avoid stupid compiler warnings */
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
180 fix0 = _mm_setzero_pd();
181 fiy0 = _mm_setzero_pd();
182 fiz0 = _mm_setzero_pd();
183 fix1 = _mm_setzero_pd();
184 fiy1 = _mm_setzero_pd();
185 fiz1 = _mm_setzero_pd();
186 fix2 = _mm_setzero_pd();
187 fiy2 = _mm_setzero_pd();
188 fiz2 = _mm_setzero_pd();
190 /* Reset potential sums */
191 velecsum = _mm_setzero_pd();
192 vvdwsum = _mm_setzero_pd();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
198 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
204 /* load j atom coordinates */
205 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
208 /* Calculate displacement vector */
209 dx00 = _mm_sub_pd(ix0,jx0);
210 dy00 = _mm_sub_pd(iy0,jy0);
211 dz00 = _mm_sub_pd(iz0,jz0);
212 dx10 = _mm_sub_pd(ix1,jx0);
213 dy10 = _mm_sub_pd(iy1,jy0);
214 dz10 = _mm_sub_pd(iz1,jz0);
215 dx20 = _mm_sub_pd(ix2,jx0);
216 dy20 = _mm_sub_pd(iy2,jy0);
217 dz20 = _mm_sub_pd(iz2,jz0);
219 /* Calculate squared distance and things based on it */
220 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
221 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
222 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
224 rinv00 = gmx_mm_invsqrt_pd(rsq00);
225 rinv10 = gmx_mm_invsqrt_pd(rsq10);
226 rinv20 = gmx_mm_invsqrt_pd(rsq20);
228 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
229 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
230 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
232 /* Load parameters for j particles */
233 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
234 vdwjidx0A = 2*vdwtype[jnrA+0];
235 vdwjidx0B = 2*vdwtype[jnrB+0];
237 fjx0 = _mm_setzero_pd();
238 fjy0 = _mm_setzero_pd();
239 fjz0 = _mm_setzero_pd();
241 /**************************
242 * CALCULATE INTERACTIONS *
243 **************************/
245 if (gmx_mm_any_lt(rsq00,rcutoff2))
248 r00 = _mm_mul_pd(rsq00,rinv00);
250 /* Compute parameters for interactions between i and j atoms */
251 qq00 = _mm_mul_pd(iq0,jq0);
252 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
253 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
254 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
255 vdwgridparam+vdwioffset0+vdwjidx0B);
257 /* EWALD ELECTROSTATICS */
259 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
260 ewrt = _mm_mul_pd(r00,ewtabscale);
261 ewitab = _mm_cvttpd_epi32(ewrt);
262 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
263 ewitab = _mm_slli_epi32(ewitab,2);
264 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
265 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
266 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
267 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
268 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
269 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
270 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
271 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
272 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
273 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
275 /* Analytical LJ-PME */
276 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
277 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
278 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
279 exponent = gmx_simd_exp_d(ewcljrsq);
280 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
281 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
282 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
283 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
284 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
285 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
286 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_add_pd(_mm_mul_pd(c6_00,sh_vdw_invrcut6),_mm_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
287 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
288 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
290 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
292 /* Update potential sum for this i atom from the interaction with this j atom. */
293 velec = _mm_and_pd(velec,cutoff_mask);
294 velecsum = _mm_add_pd(velecsum,velec);
295 vvdw = _mm_and_pd(vvdw,cutoff_mask);
296 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
298 fscal = _mm_add_pd(felec,fvdw);
300 fscal = _mm_and_pd(fscal,cutoff_mask);
302 /* Calculate temporary vectorial force */
303 tx = _mm_mul_pd(fscal,dx00);
304 ty = _mm_mul_pd(fscal,dy00);
305 tz = _mm_mul_pd(fscal,dz00);
307 /* Update vectorial force */
308 fix0 = _mm_add_pd(fix0,tx);
309 fiy0 = _mm_add_pd(fiy0,ty);
310 fiz0 = _mm_add_pd(fiz0,tz);
312 fjx0 = _mm_add_pd(fjx0,tx);
313 fjy0 = _mm_add_pd(fjy0,ty);
314 fjz0 = _mm_add_pd(fjz0,tz);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 if (gmx_mm_any_lt(rsq10,rcutoff2))
325 r10 = _mm_mul_pd(rsq10,rinv10);
327 /* Compute parameters for interactions between i and j atoms */
328 qq10 = _mm_mul_pd(iq1,jq0);
330 /* EWALD ELECTROSTATICS */
332 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
333 ewrt = _mm_mul_pd(r10,ewtabscale);
334 ewitab = _mm_cvttpd_epi32(ewrt);
335 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
336 ewitab = _mm_slli_epi32(ewitab,2);
337 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
338 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
339 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
340 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
341 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
342 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
343 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
344 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
345 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
346 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
348 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
350 /* Update potential sum for this i atom from the interaction with this j atom. */
351 velec = _mm_and_pd(velec,cutoff_mask);
352 velecsum = _mm_add_pd(velecsum,velec);
356 fscal = _mm_and_pd(fscal,cutoff_mask);
358 /* Calculate temporary vectorial force */
359 tx = _mm_mul_pd(fscal,dx10);
360 ty = _mm_mul_pd(fscal,dy10);
361 tz = _mm_mul_pd(fscal,dz10);
363 /* Update vectorial force */
364 fix1 = _mm_add_pd(fix1,tx);
365 fiy1 = _mm_add_pd(fiy1,ty);
366 fiz1 = _mm_add_pd(fiz1,tz);
368 fjx0 = _mm_add_pd(fjx0,tx);
369 fjy0 = _mm_add_pd(fjy0,ty);
370 fjz0 = _mm_add_pd(fjz0,tz);
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 if (gmx_mm_any_lt(rsq20,rcutoff2))
381 r20 = _mm_mul_pd(rsq20,rinv20);
383 /* Compute parameters for interactions between i and j atoms */
384 qq20 = _mm_mul_pd(iq2,jq0);
386 /* EWALD ELECTROSTATICS */
388 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
389 ewrt = _mm_mul_pd(r20,ewtabscale);
390 ewitab = _mm_cvttpd_epi32(ewrt);
391 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
392 ewitab = _mm_slli_epi32(ewitab,2);
393 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
394 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
395 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
396 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
397 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
398 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
399 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
400 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
401 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
402 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
404 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velec = _mm_and_pd(velec,cutoff_mask);
408 velecsum = _mm_add_pd(velecsum,velec);
412 fscal = _mm_and_pd(fscal,cutoff_mask);
414 /* Calculate temporary vectorial force */
415 tx = _mm_mul_pd(fscal,dx20);
416 ty = _mm_mul_pd(fscal,dy20);
417 tz = _mm_mul_pd(fscal,dz20);
419 /* Update vectorial force */
420 fix2 = _mm_add_pd(fix2,tx);
421 fiy2 = _mm_add_pd(fiy2,ty);
422 fiz2 = _mm_add_pd(fiz2,tz);
424 fjx0 = _mm_add_pd(fjx0,tx);
425 fjy0 = _mm_add_pd(fjy0,ty);
426 fjz0 = _mm_add_pd(fjz0,tz);
430 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
432 /* Inner loop uses 176 flops */
439 j_coord_offsetA = DIM*jnrA;
441 /* load j atom coordinates */
442 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
445 /* Calculate displacement vector */
446 dx00 = _mm_sub_pd(ix0,jx0);
447 dy00 = _mm_sub_pd(iy0,jy0);
448 dz00 = _mm_sub_pd(iz0,jz0);
449 dx10 = _mm_sub_pd(ix1,jx0);
450 dy10 = _mm_sub_pd(iy1,jy0);
451 dz10 = _mm_sub_pd(iz1,jz0);
452 dx20 = _mm_sub_pd(ix2,jx0);
453 dy20 = _mm_sub_pd(iy2,jy0);
454 dz20 = _mm_sub_pd(iz2,jz0);
456 /* Calculate squared distance and things based on it */
457 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
458 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
459 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
461 rinv00 = gmx_mm_invsqrt_pd(rsq00);
462 rinv10 = gmx_mm_invsqrt_pd(rsq10);
463 rinv20 = gmx_mm_invsqrt_pd(rsq20);
465 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
466 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
467 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
469 /* Load parameters for j particles */
470 jq0 = _mm_load_sd(charge+jnrA+0);
471 vdwjidx0A = 2*vdwtype[jnrA+0];
473 fjx0 = _mm_setzero_pd();
474 fjy0 = _mm_setzero_pd();
475 fjz0 = _mm_setzero_pd();
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
481 if (gmx_mm_any_lt(rsq00,rcutoff2))
484 r00 = _mm_mul_pd(rsq00,rinv00);
486 /* Compute parameters for interactions between i and j atoms */
487 qq00 = _mm_mul_pd(iq0,jq0);
488 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
490 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
492 /* EWALD ELECTROSTATICS */
494 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
495 ewrt = _mm_mul_pd(r00,ewtabscale);
496 ewitab = _mm_cvttpd_epi32(ewrt);
497 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
498 ewitab = _mm_slli_epi32(ewitab,2);
499 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
500 ewtabD = _mm_setzero_pd();
501 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
502 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
503 ewtabFn = _mm_setzero_pd();
504 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
505 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
506 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
507 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
508 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
510 /* Analytical LJ-PME */
511 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
512 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
513 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
514 exponent = gmx_simd_exp_d(ewcljrsq);
515 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
516 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
517 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
518 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
519 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
520 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
521 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_add_pd(_mm_mul_pd(c6_00,sh_vdw_invrcut6),_mm_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
522 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
523 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
525 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
527 /* Update potential sum for this i atom from the interaction with this j atom. */
528 velec = _mm_and_pd(velec,cutoff_mask);
529 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
530 velecsum = _mm_add_pd(velecsum,velec);
531 vvdw = _mm_and_pd(vvdw,cutoff_mask);
532 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
533 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
535 fscal = _mm_add_pd(felec,fvdw);
537 fscal = _mm_and_pd(fscal,cutoff_mask);
539 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
541 /* Calculate temporary vectorial force */
542 tx = _mm_mul_pd(fscal,dx00);
543 ty = _mm_mul_pd(fscal,dy00);
544 tz = _mm_mul_pd(fscal,dz00);
546 /* Update vectorial force */
547 fix0 = _mm_add_pd(fix0,tx);
548 fiy0 = _mm_add_pd(fiy0,ty);
549 fiz0 = _mm_add_pd(fiz0,tz);
551 fjx0 = _mm_add_pd(fjx0,tx);
552 fjy0 = _mm_add_pd(fjy0,ty);
553 fjz0 = _mm_add_pd(fjz0,tz);
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 if (gmx_mm_any_lt(rsq10,rcutoff2))
564 r10 = _mm_mul_pd(rsq10,rinv10);
566 /* Compute parameters for interactions between i and j atoms */
567 qq10 = _mm_mul_pd(iq1,jq0);
569 /* EWALD ELECTROSTATICS */
571 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
572 ewrt = _mm_mul_pd(r10,ewtabscale);
573 ewitab = _mm_cvttpd_epi32(ewrt);
574 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
575 ewitab = _mm_slli_epi32(ewitab,2);
576 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
577 ewtabD = _mm_setzero_pd();
578 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
579 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
580 ewtabFn = _mm_setzero_pd();
581 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
582 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
583 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
584 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
585 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
587 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
589 /* Update potential sum for this i atom from the interaction with this j atom. */
590 velec = _mm_and_pd(velec,cutoff_mask);
591 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
592 velecsum = _mm_add_pd(velecsum,velec);
596 fscal = _mm_and_pd(fscal,cutoff_mask);
598 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
600 /* Calculate temporary vectorial force */
601 tx = _mm_mul_pd(fscal,dx10);
602 ty = _mm_mul_pd(fscal,dy10);
603 tz = _mm_mul_pd(fscal,dz10);
605 /* Update vectorial force */
606 fix1 = _mm_add_pd(fix1,tx);
607 fiy1 = _mm_add_pd(fiy1,ty);
608 fiz1 = _mm_add_pd(fiz1,tz);
610 fjx0 = _mm_add_pd(fjx0,tx);
611 fjy0 = _mm_add_pd(fjy0,ty);
612 fjz0 = _mm_add_pd(fjz0,tz);
616 /**************************
617 * CALCULATE INTERACTIONS *
618 **************************/
620 if (gmx_mm_any_lt(rsq20,rcutoff2))
623 r20 = _mm_mul_pd(rsq20,rinv20);
625 /* Compute parameters for interactions between i and j atoms */
626 qq20 = _mm_mul_pd(iq2,jq0);
628 /* EWALD ELECTROSTATICS */
630 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
631 ewrt = _mm_mul_pd(r20,ewtabscale);
632 ewitab = _mm_cvttpd_epi32(ewrt);
633 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
634 ewitab = _mm_slli_epi32(ewitab,2);
635 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
636 ewtabD = _mm_setzero_pd();
637 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
638 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
639 ewtabFn = _mm_setzero_pd();
640 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
641 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
642 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
643 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
644 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
646 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
648 /* Update potential sum for this i atom from the interaction with this j atom. */
649 velec = _mm_and_pd(velec,cutoff_mask);
650 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
651 velecsum = _mm_add_pd(velecsum,velec);
655 fscal = _mm_and_pd(fscal,cutoff_mask);
657 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
659 /* Calculate temporary vectorial force */
660 tx = _mm_mul_pd(fscal,dx20);
661 ty = _mm_mul_pd(fscal,dy20);
662 tz = _mm_mul_pd(fscal,dz20);
664 /* Update vectorial force */
665 fix2 = _mm_add_pd(fix2,tx);
666 fiy2 = _mm_add_pd(fiy2,ty);
667 fiz2 = _mm_add_pd(fiz2,tz);
669 fjx0 = _mm_add_pd(fjx0,tx);
670 fjy0 = _mm_add_pd(fjy0,ty);
671 fjz0 = _mm_add_pd(fjz0,tz);
675 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
677 /* Inner loop uses 176 flops */
680 /* End of innermost loop */
682 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
683 f+i_coord_offset,fshift+i_shift_offset);
686 /* Update potential energies */
687 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
688 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
690 /* Increment number of inner iterations */
691 inneriter += j_index_end - j_index_start;
693 /* Outer loop uses 20 flops */
696 /* Increment number of outer iterations */
699 /* Update outer/inner flops */
701 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*176);
704 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sse4_1_double
705 * Electrostatics interaction: Ewald
706 * VdW interaction: LJEwald
707 * Geometry: Water3-Particle
708 * Calculate force/pot: Force
711 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sse4_1_double
712 (t_nblist * gmx_restrict nlist,
713 rvec * gmx_restrict xx,
714 rvec * gmx_restrict ff,
715 t_forcerec * gmx_restrict fr,
716 t_mdatoms * gmx_restrict mdatoms,
717 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
718 t_nrnb * gmx_restrict nrnb)
720 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
721 * just 0 for non-waters.
722 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
723 * jnr indices corresponding to data put in the four positions in the SIMD register.
725 int i_shift_offset,i_coord_offset,outeriter,inneriter;
726 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
728 int j_coord_offsetA,j_coord_offsetB;
729 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
731 real *shiftvec,*fshift,*x,*f;
732 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
734 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
736 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
738 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
739 int vdwjidx0A,vdwjidx0B;
740 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
741 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
742 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
743 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
744 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
747 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
750 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
751 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
755 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
757 __m128d one_half = _mm_set1_pd(0.5);
758 __m128d minus_one = _mm_set1_pd(-1.0);
760 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
762 __m128d dummy_mask,cutoff_mask;
763 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
764 __m128d one = _mm_set1_pd(1.0);
765 __m128d two = _mm_set1_pd(2.0);
771 jindex = nlist->jindex;
773 shiftidx = nlist->shift;
775 shiftvec = fr->shift_vec[0];
776 fshift = fr->fshift[0];
777 facel = _mm_set1_pd(fr->epsfac);
778 charge = mdatoms->chargeA;
779 nvdwtype = fr->ntype;
781 vdwtype = mdatoms->typeA;
782 vdwgridparam = fr->ljpme_c6grid;
783 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
784 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
785 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
787 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
788 ewtab = fr->ic->tabq_coul_F;
789 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
790 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
792 /* Setup water-specific parameters */
793 inr = nlist->iinr[0];
794 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
795 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
796 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
797 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
799 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
800 rcutoff_scalar = fr->rcoulomb;
801 rcutoff = _mm_set1_pd(rcutoff_scalar);
802 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
804 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
805 rvdw = _mm_set1_pd(fr->rvdw);
807 /* Avoid stupid compiler warnings */
815 /* Start outer loop over neighborlists */
816 for(iidx=0; iidx<nri; iidx++)
818 /* Load shift vector for this list */
819 i_shift_offset = DIM*shiftidx[iidx];
821 /* Load limits for loop over neighbors */
822 j_index_start = jindex[iidx];
823 j_index_end = jindex[iidx+1];
825 /* Get outer coordinate index */
827 i_coord_offset = DIM*inr;
829 /* Load i particle coords and add shift vector */
830 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
831 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
833 fix0 = _mm_setzero_pd();
834 fiy0 = _mm_setzero_pd();
835 fiz0 = _mm_setzero_pd();
836 fix1 = _mm_setzero_pd();
837 fiy1 = _mm_setzero_pd();
838 fiz1 = _mm_setzero_pd();
839 fix2 = _mm_setzero_pd();
840 fiy2 = _mm_setzero_pd();
841 fiz2 = _mm_setzero_pd();
843 /* Start inner kernel loop */
844 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
847 /* Get j neighbor index, and coordinate index */
850 j_coord_offsetA = DIM*jnrA;
851 j_coord_offsetB = DIM*jnrB;
853 /* load j atom coordinates */
854 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
857 /* Calculate displacement vector */
858 dx00 = _mm_sub_pd(ix0,jx0);
859 dy00 = _mm_sub_pd(iy0,jy0);
860 dz00 = _mm_sub_pd(iz0,jz0);
861 dx10 = _mm_sub_pd(ix1,jx0);
862 dy10 = _mm_sub_pd(iy1,jy0);
863 dz10 = _mm_sub_pd(iz1,jz0);
864 dx20 = _mm_sub_pd(ix2,jx0);
865 dy20 = _mm_sub_pd(iy2,jy0);
866 dz20 = _mm_sub_pd(iz2,jz0);
868 /* Calculate squared distance and things based on it */
869 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
870 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
871 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
873 rinv00 = gmx_mm_invsqrt_pd(rsq00);
874 rinv10 = gmx_mm_invsqrt_pd(rsq10);
875 rinv20 = gmx_mm_invsqrt_pd(rsq20);
877 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
878 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
879 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
881 /* Load parameters for j particles */
882 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
883 vdwjidx0A = 2*vdwtype[jnrA+0];
884 vdwjidx0B = 2*vdwtype[jnrB+0];
886 fjx0 = _mm_setzero_pd();
887 fjy0 = _mm_setzero_pd();
888 fjz0 = _mm_setzero_pd();
890 /**************************
891 * CALCULATE INTERACTIONS *
892 **************************/
894 if (gmx_mm_any_lt(rsq00,rcutoff2))
897 r00 = _mm_mul_pd(rsq00,rinv00);
899 /* Compute parameters for interactions between i and j atoms */
900 qq00 = _mm_mul_pd(iq0,jq0);
901 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
902 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
903 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
904 vdwgridparam+vdwioffset0+vdwjidx0B);
906 /* EWALD ELECTROSTATICS */
908 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
909 ewrt = _mm_mul_pd(r00,ewtabscale);
910 ewitab = _mm_cvttpd_epi32(ewrt);
911 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
912 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
914 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
915 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
917 /* Analytical LJ-PME */
918 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
919 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
920 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
921 exponent = gmx_simd_exp_d(ewcljrsq);
922 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
923 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
924 /* f6A = 6 * C6grid * (1 - poly) */
925 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
926 /* f6B = C6grid * exponent * beta^6 */
927 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
928 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
929 fvdw = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
931 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
933 fscal = _mm_add_pd(felec,fvdw);
935 fscal = _mm_and_pd(fscal,cutoff_mask);
937 /* Calculate temporary vectorial force */
938 tx = _mm_mul_pd(fscal,dx00);
939 ty = _mm_mul_pd(fscal,dy00);
940 tz = _mm_mul_pd(fscal,dz00);
942 /* Update vectorial force */
943 fix0 = _mm_add_pd(fix0,tx);
944 fiy0 = _mm_add_pd(fiy0,ty);
945 fiz0 = _mm_add_pd(fiz0,tz);
947 fjx0 = _mm_add_pd(fjx0,tx);
948 fjy0 = _mm_add_pd(fjy0,ty);
949 fjz0 = _mm_add_pd(fjz0,tz);
953 /**************************
954 * CALCULATE INTERACTIONS *
955 **************************/
957 if (gmx_mm_any_lt(rsq10,rcutoff2))
960 r10 = _mm_mul_pd(rsq10,rinv10);
962 /* Compute parameters for interactions between i and j atoms */
963 qq10 = _mm_mul_pd(iq1,jq0);
965 /* EWALD ELECTROSTATICS */
967 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
968 ewrt = _mm_mul_pd(r10,ewtabscale);
969 ewitab = _mm_cvttpd_epi32(ewrt);
970 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
971 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
973 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
974 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
976 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
980 fscal = _mm_and_pd(fscal,cutoff_mask);
982 /* Calculate temporary vectorial force */
983 tx = _mm_mul_pd(fscal,dx10);
984 ty = _mm_mul_pd(fscal,dy10);
985 tz = _mm_mul_pd(fscal,dz10);
987 /* Update vectorial force */
988 fix1 = _mm_add_pd(fix1,tx);
989 fiy1 = _mm_add_pd(fiy1,ty);
990 fiz1 = _mm_add_pd(fiz1,tz);
992 fjx0 = _mm_add_pd(fjx0,tx);
993 fjy0 = _mm_add_pd(fjy0,ty);
994 fjz0 = _mm_add_pd(fjz0,tz);
998 /**************************
999 * CALCULATE INTERACTIONS *
1000 **************************/
1002 if (gmx_mm_any_lt(rsq20,rcutoff2))
1005 r20 = _mm_mul_pd(rsq20,rinv20);
1007 /* Compute parameters for interactions between i and j atoms */
1008 qq20 = _mm_mul_pd(iq2,jq0);
1010 /* EWALD ELECTROSTATICS */
1012 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1013 ewrt = _mm_mul_pd(r20,ewtabscale);
1014 ewitab = _mm_cvttpd_epi32(ewrt);
1015 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1016 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1018 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1019 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1021 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1025 fscal = _mm_and_pd(fscal,cutoff_mask);
1027 /* Calculate temporary vectorial force */
1028 tx = _mm_mul_pd(fscal,dx20);
1029 ty = _mm_mul_pd(fscal,dy20);
1030 tz = _mm_mul_pd(fscal,dz20);
1032 /* Update vectorial force */
1033 fix2 = _mm_add_pd(fix2,tx);
1034 fiy2 = _mm_add_pd(fiy2,ty);
1035 fiz2 = _mm_add_pd(fiz2,tz);
1037 fjx0 = _mm_add_pd(fjx0,tx);
1038 fjy0 = _mm_add_pd(fjy0,ty);
1039 fjz0 = _mm_add_pd(fjz0,tz);
1043 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1045 /* Inner loop uses 143 flops */
1048 if(jidx<j_index_end)
1052 j_coord_offsetA = DIM*jnrA;
1054 /* load j atom coordinates */
1055 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1058 /* Calculate displacement vector */
1059 dx00 = _mm_sub_pd(ix0,jx0);
1060 dy00 = _mm_sub_pd(iy0,jy0);
1061 dz00 = _mm_sub_pd(iz0,jz0);
1062 dx10 = _mm_sub_pd(ix1,jx0);
1063 dy10 = _mm_sub_pd(iy1,jy0);
1064 dz10 = _mm_sub_pd(iz1,jz0);
1065 dx20 = _mm_sub_pd(ix2,jx0);
1066 dy20 = _mm_sub_pd(iy2,jy0);
1067 dz20 = _mm_sub_pd(iz2,jz0);
1069 /* Calculate squared distance and things based on it */
1070 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1071 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1072 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1074 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1075 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1076 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1078 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1079 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1080 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1082 /* Load parameters for j particles */
1083 jq0 = _mm_load_sd(charge+jnrA+0);
1084 vdwjidx0A = 2*vdwtype[jnrA+0];
1086 fjx0 = _mm_setzero_pd();
1087 fjy0 = _mm_setzero_pd();
1088 fjz0 = _mm_setzero_pd();
1090 /**************************
1091 * CALCULATE INTERACTIONS *
1092 **************************/
1094 if (gmx_mm_any_lt(rsq00,rcutoff2))
1097 r00 = _mm_mul_pd(rsq00,rinv00);
1099 /* Compute parameters for interactions between i and j atoms */
1100 qq00 = _mm_mul_pd(iq0,jq0);
1101 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1103 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
1105 /* EWALD ELECTROSTATICS */
1107 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1108 ewrt = _mm_mul_pd(r00,ewtabscale);
1109 ewitab = _mm_cvttpd_epi32(ewrt);
1110 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1111 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1112 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1113 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1115 /* Analytical LJ-PME */
1116 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1117 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1118 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1119 exponent = gmx_simd_exp_d(ewcljrsq);
1120 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1121 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1122 /* f6A = 6 * C6grid * (1 - poly) */
1123 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1124 /* f6B = C6grid * exponent * beta^6 */
1125 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1126 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1127 fvdw = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1129 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1131 fscal = _mm_add_pd(felec,fvdw);
1133 fscal = _mm_and_pd(fscal,cutoff_mask);
1135 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1137 /* Calculate temporary vectorial force */
1138 tx = _mm_mul_pd(fscal,dx00);
1139 ty = _mm_mul_pd(fscal,dy00);
1140 tz = _mm_mul_pd(fscal,dz00);
1142 /* Update vectorial force */
1143 fix0 = _mm_add_pd(fix0,tx);
1144 fiy0 = _mm_add_pd(fiy0,ty);
1145 fiz0 = _mm_add_pd(fiz0,tz);
1147 fjx0 = _mm_add_pd(fjx0,tx);
1148 fjy0 = _mm_add_pd(fjy0,ty);
1149 fjz0 = _mm_add_pd(fjz0,tz);
1153 /**************************
1154 * CALCULATE INTERACTIONS *
1155 **************************/
1157 if (gmx_mm_any_lt(rsq10,rcutoff2))
1160 r10 = _mm_mul_pd(rsq10,rinv10);
1162 /* Compute parameters for interactions between i and j atoms */
1163 qq10 = _mm_mul_pd(iq1,jq0);
1165 /* EWALD ELECTROSTATICS */
1167 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1168 ewrt = _mm_mul_pd(r10,ewtabscale);
1169 ewitab = _mm_cvttpd_epi32(ewrt);
1170 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1171 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1172 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1173 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1175 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1179 fscal = _mm_and_pd(fscal,cutoff_mask);
1181 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1183 /* Calculate temporary vectorial force */
1184 tx = _mm_mul_pd(fscal,dx10);
1185 ty = _mm_mul_pd(fscal,dy10);
1186 tz = _mm_mul_pd(fscal,dz10);
1188 /* Update vectorial force */
1189 fix1 = _mm_add_pd(fix1,tx);
1190 fiy1 = _mm_add_pd(fiy1,ty);
1191 fiz1 = _mm_add_pd(fiz1,tz);
1193 fjx0 = _mm_add_pd(fjx0,tx);
1194 fjy0 = _mm_add_pd(fjy0,ty);
1195 fjz0 = _mm_add_pd(fjz0,tz);
1199 /**************************
1200 * CALCULATE INTERACTIONS *
1201 **************************/
1203 if (gmx_mm_any_lt(rsq20,rcutoff2))
1206 r20 = _mm_mul_pd(rsq20,rinv20);
1208 /* Compute parameters for interactions between i and j atoms */
1209 qq20 = _mm_mul_pd(iq2,jq0);
1211 /* EWALD ELECTROSTATICS */
1213 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1214 ewrt = _mm_mul_pd(r20,ewtabscale);
1215 ewitab = _mm_cvttpd_epi32(ewrt);
1216 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1217 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1218 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1219 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1221 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1225 fscal = _mm_and_pd(fscal,cutoff_mask);
1227 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1229 /* Calculate temporary vectorial force */
1230 tx = _mm_mul_pd(fscal,dx20);
1231 ty = _mm_mul_pd(fscal,dy20);
1232 tz = _mm_mul_pd(fscal,dz20);
1234 /* Update vectorial force */
1235 fix2 = _mm_add_pd(fix2,tx);
1236 fiy2 = _mm_add_pd(fiy2,ty);
1237 fiz2 = _mm_add_pd(fiz2,tz);
1239 fjx0 = _mm_add_pd(fjx0,tx);
1240 fjy0 = _mm_add_pd(fjy0,ty);
1241 fjz0 = _mm_add_pd(fjz0,tz);
1245 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1247 /* Inner loop uses 143 flops */
1250 /* End of innermost loop */
1252 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1253 f+i_coord_offset,fshift+i_shift_offset);
1255 /* Increment number of inner iterations */
1256 inneriter += j_index_end - j_index_start;
1258 /* Outer loop uses 18 flops */
1261 /* Increment number of outer iterations */
1264 /* Update outer/inner flops */
1266 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*143);