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.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_VF_sse4_1_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_VF_sse4_1_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);
126 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
128 __m128d one_half = _mm_set1_pd(0.5);
129 __m128d minus_one = _mm_set1_pd(-1.0);
131 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
133 __m128d dummy_mask,cutoff_mask;
134 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
135 __m128d one = _mm_set1_pd(1.0);
136 __m128d two = _mm_set1_pd(2.0);
142 jindex = nlist->jindex;
144 shiftidx = nlist->shift;
146 shiftvec = fr->shift_vec[0];
147 fshift = fr->fshift[0];
148 facel = _mm_set1_pd(fr->epsfac);
149 charge = mdatoms->chargeA;
150 nvdwtype = fr->ntype;
152 vdwtype = mdatoms->typeA;
153 vdwgridparam = fr->ljpme_c6grid;
154 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
155 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
156 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
158 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
159 ewtab = fr->ic->tabq_coul_FDV0;
160 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
161 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
163 /* Setup water-specific parameters */
164 inr = nlist->iinr[0];
165 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
166 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
167 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
168 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
170 jq1 = _mm_set1_pd(charge[inr+1]);
171 jq2 = _mm_set1_pd(charge[inr+2]);
172 jq3 = _mm_set1_pd(charge[inr+3]);
173 vdwjidx0A = 2*vdwtype[inr+0];
174 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
175 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
176 c6grid_00 = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
177 qq11 = _mm_mul_pd(iq1,jq1);
178 qq12 = _mm_mul_pd(iq1,jq2);
179 qq13 = _mm_mul_pd(iq1,jq3);
180 qq21 = _mm_mul_pd(iq2,jq1);
181 qq22 = _mm_mul_pd(iq2,jq2);
182 qq23 = _mm_mul_pd(iq2,jq3);
183 qq31 = _mm_mul_pd(iq3,jq1);
184 qq32 = _mm_mul_pd(iq3,jq2);
185 qq33 = _mm_mul_pd(iq3,jq3);
187 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
188 rcutoff_scalar = fr->rcoulomb;
189 rcutoff = _mm_set1_pd(rcutoff_scalar);
190 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
192 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
193 rvdw = _mm_set1_pd(fr->rvdw);
195 /* Avoid stupid compiler warnings */
203 /* Start outer loop over neighborlists */
204 for(iidx=0; iidx<nri; iidx++)
206 /* Load shift vector for this list */
207 i_shift_offset = DIM*shiftidx[iidx];
209 /* Load limits for loop over neighbors */
210 j_index_start = jindex[iidx];
211 j_index_end = jindex[iidx+1];
213 /* Get outer coordinate index */
215 i_coord_offset = DIM*inr;
217 /* Load i particle coords and add shift vector */
218 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
219 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
221 fix0 = _mm_setzero_pd();
222 fiy0 = _mm_setzero_pd();
223 fiz0 = _mm_setzero_pd();
224 fix1 = _mm_setzero_pd();
225 fiy1 = _mm_setzero_pd();
226 fiz1 = _mm_setzero_pd();
227 fix2 = _mm_setzero_pd();
228 fiy2 = _mm_setzero_pd();
229 fiz2 = _mm_setzero_pd();
230 fix3 = _mm_setzero_pd();
231 fiy3 = _mm_setzero_pd();
232 fiz3 = _mm_setzero_pd();
234 /* Reset potential sums */
235 velecsum = _mm_setzero_pd();
236 vvdwsum = _mm_setzero_pd();
238 /* Start inner kernel loop */
239 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
242 /* Get j neighbor index, and coordinate index */
245 j_coord_offsetA = DIM*jnrA;
246 j_coord_offsetB = DIM*jnrB;
248 /* load j atom coordinates */
249 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
250 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
251 &jy2,&jz2,&jx3,&jy3,&jz3);
253 /* Calculate displacement vector */
254 dx00 = _mm_sub_pd(ix0,jx0);
255 dy00 = _mm_sub_pd(iy0,jy0);
256 dz00 = _mm_sub_pd(iz0,jz0);
257 dx11 = _mm_sub_pd(ix1,jx1);
258 dy11 = _mm_sub_pd(iy1,jy1);
259 dz11 = _mm_sub_pd(iz1,jz1);
260 dx12 = _mm_sub_pd(ix1,jx2);
261 dy12 = _mm_sub_pd(iy1,jy2);
262 dz12 = _mm_sub_pd(iz1,jz2);
263 dx13 = _mm_sub_pd(ix1,jx3);
264 dy13 = _mm_sub_pd(iy1,jy3);
265 dz13 = _mm_sub_pd(iz1,jz3);
266 dx21 = _mm_sub_pd(ix2,jx1);
267 dy21 = _mm_sub_pd(iy2,jy1);
268 dz21 = _mm_sub_pd(iz2,jz1);
269 dx22 = _mm_sub_pd(ix2,jx2);
270 dy22 = _mm_sub_pd(iy2,jy2);
271 dz22 = _mm_sub_pd(iz2,jz2);
272 dx23 = _mm_sub_pd(ix2,jx3);
273 dy23 = _mm_sub_pd(iy2,jy3);
274 dz23 = _mm_sub_pd(iz2,jz3);
275 dx31 = _mm_sub_pd(ix3,jx1);
276 dy31 = _mm_sub_pd(iy3,jy1);
277 dz31 = _mm_sub_pd(iz3,jz1);
278 dx32 = _mm_sub_pd(ix3,jx2);
279 dy32 = _mm_sub_pd(iy3,jy2);
280 dz32 = _mm_sub_pd(iz3,jz2);
281 dx33 = _mm_sub_pd(ix3,jx3);
282 dy33 = _mm_sub_pd(iy3,jy3);
283 dz33 = _mm_sub_pd(iz3,jz3);
285 /* Calculate squared distance and things based on it */
286 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
287 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
288 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
289 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
290 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
291 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
292 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
293 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
294 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
295 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
297 rinv00 = gmx_mm_invsqrt_pd(rsq00);
298 rinv11 = gmx_mm_invsqrt_pd(rsq11);
299 rinv12 = gmx_mm_invsqrt_pd(rsq12);
300 rinv13 = gmx_mm_invsqrt_pd(rsq13);
301 rinv21 = gmx_mm_invsqrt_pd(rsq21);
302 rinv22 = gmx_mm_invsqrt_pd(rsq22);
303 rinv23 = gmx_mm_invsqrt_pd(rsq23);
304 rinv31 = gmx_mm_invsqrt_pd(rsq31);
305 rinv32 = gmx_mm_invsqrt_pd(rsq32);
306 rinv33 = gmx_mm_invsqrt_pd(rsq33);
308 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
309 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
310 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
311 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
312 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
313 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
314 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
315 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
316 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
317 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
319 fjx0 = _mm_setzero_pd();
320 fjy0 = _mm_setzero_pd();
321 fjz0 = _mm_setzero_pd();
322 fjx1 = _mm_setzero_pd();
323 fjy1 = _mm_setzero_pd();
324 fjz1 = _mm_setzero_pd();
325 fjx2 = _mm_setzero_pd();
326 fjy2 = _mm_setzero_pd();
327 fjz2 = _mm_setzero_pd();
328 fjx3 = _mm_setzero_pd();
329 fjy3 = _mm_setzero_pd();
330 fjz3 = _mm_setzero_pd();
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
336 if (gmx_mm_any_lt(rsq00,rcutoff2))
339 r00 = _mm_mul_pd(rsq00,rinv00);
341 /* Analytical LJ-PME */
342 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
343 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
344 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
345 exponent = gmx_simd_exp_d(ewcljrsq);
346 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
347 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
348 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
349 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
350 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
351 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),
352 _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));
353 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
354 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);
356 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 vvdw = _mm_and_pd(vvdw,cutoff_mask);
360 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
364 fscal = _mm_and_pd(fscal,cutoff_mask);
366 /* Calculate temporary vectorial force */
367 tx = _mm_mul_pd(fscal,dx00);
368 ty = _mm_mul_pd(fscal,dy00);
369 tz = _mm_mul_pd(fscal,dz00);
371 /* Update vectorial force */
372 fix0 = _mm_add_pd(fix0,tx);
373 fiy0 = _mm_add_pd(fiy0,ty);
374 fiz0 = _mm_add_pd(fiz0,tz);
376 fjx0 = _mm_add_pd(fjx0,tx);
377 fjy0 = _mm_add_pd(fjy0,ty);
378 fjz0 = _mm_add_pd(fjz0,tz);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 if (gmx_mm_any_lt(rsq11,rcutoff2))
389 r11 = _mm_mul_pd(rsq11,rinv11);
391 /* EWALD ELECTROSTATICS */
393 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
394 ewrt = _mm_mul_pd(r11,ewtabscale);
395 ewitab = _mm_cvttpd_epi32(ewrt);
396 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
397 ewitab = _mm_slli_epi32(ewitab,2);
398 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
399 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
400 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
401 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
402 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
403 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
404 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
405 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
406 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
407 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
409 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velec = _mm_and_pd(velec,cutoff_mask);
413 velecsum = _mm_add_pd(velecsum,velec);
417 fscal = _mm_and_pd(fscal,cutoff_mask);
419 /* Calculate temporary vectorial force */
420 tx = _mm_mul_pd(fscal,dx11);
421 ty = _mm_mul_pd(fscal,dy11);
422 tz = _mm_mul_pd(fscal,dz11);
424 /* Update vectorial force */
425 fix1 = _mm_add_pd(fix1,tx);
426 fiy1 = _mm_add_pd(fiy1,ty);
427 fiz1 = _mm_add_pd(fiz1,tz);
429 fjx1 = _mm_add_pd(fjx1,tx);
430 fjy1 = _mm_add_pd(fjy1,ty);
431 fjz1 = _mm_add_pd(fjz1,tz);
435 /**************************
436 * CALCULATE INTERACTIONS *
437 **************************/
439 if (gmx_mm_any_lt(rsq12,rcutoff2))
442 r12 = _mm_mul_pd(rsq12,rinv12);
444 /* EWALD ELECTROSTATICS */
446 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
447 ewrt = _mm_mul_pd(r12,ewtabscale);
448 ewitab = _mm_cvttpd_epi32(ewrt);
449 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
450 ewitab = _mm_slli_epi32(ewitab,2);
451 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
452 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
453 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
454 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
455 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
456 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
457 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
458 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
459 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
460 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
462 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
464 /* Update potential sum for this i atom from the interaction with this j atom. */
465 velec = _mm_and_pd(velec,cutoff_mask);
466 velecsum = _mm_add_pd(velecsum,velec);
470 fscal = _mm_and_pd(fscal,cutoff_mask);
472 /* Calculate temporary vectorial force */
473 tx = _mm_mul_pd(fscal,dx12);
474 ty = _mm_mul_pd(fscal,dy12);
475 tz = _mm_mul_pd(fscal,dz12);
477 /* Update vectorial force */
478 fix1 = _mm_add_pd(fix1,tx);
479 fiy1 = _mm_add_pd(fiy1,ty);
480 fiz1 = _mm_add_pd(fiz1,tz);
482 fjx2 = _mm_add_pd(fjx2,tx);
483 fjy2 = _mm_add_pd(fjy2,ty);
484 fjz2 = _mm_add_pd(fjz2,tz);
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 if (gmx_mm_any_lt(rsq13,rcutoff2))
495 r13 = _mm_mul_pd(rsq13,rinv13);
497 /* EWALD ELECTROSTATICS */
499 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
500 ewrt = _mm_mul_pd(r13,ewtabscale);
501 ewitab = _mm_cvttpd_epi32(ewrt);
502 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
503 ewitab = _mm_slli_epi32(ewitab,2);
504 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
505 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
506 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
507 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
508 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
509 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
510 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
511 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
512 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
513 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
515 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
517 /* Update potential sum for this i atom from the interaction with this j atom. */
518 velec = _mm_and_pd(velec,cutoff_mask);
519 velecsum = _mm_add_pd(velecsum,velec);
523 fscal = _mm_and_pd(fscal,cutoff_mask);
525 /* Calculate temporary vectorial force */
526 tx = _mm_mul_pd(fscal,dx13);
527 ty = _mm_mul_pd(fscal,dy13);
528 tz = _mm_mul_pd(fscal,dz13);
530 /* Update vectorial force */
531 fix1 = _mm_add_pd(fix1,tx);
532 fiy1 = _mm_add_pd(fiy1,ty);
533 fiz1 = _mm_add_pd(fiz1,tz);
535 fjx3 = _mm_add_pd(fjx3,tx);
536 fjy3 = _mm_add_pd(fjy3,ty);
537 fjz3 = _mm_add_pd(fjz3,tz);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 if (gmx_mm_any_lt(rsq21,rcutoff2))
548 r21 = _mm_mul_pd(rsq21,rinv21);
550 /* EWALD ELECTROSTATICS */
552 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
553 ewrt = _mm_mul_pd(r21,ewtabscale);
554 ewitab = _mm_cvttpd_epi32(ewrt);
555 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
556 ewitab = _mm_slli_epi32(ewitab,2);
557 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
558 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
559 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
560 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
561 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
562 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
563 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
564 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
565 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
566 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
568 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
570 /* Update potential sum for this i atom from the interaction with this j atom. */
571 velec = _mm_and_pd(velec,cutoff_mask);
572 velecsum = _mm_add_pd(velecsum,velec);
576 fscal = _mm_and_pd(fscal,cutoff_mask);
578 /* Calculate temporary vectorial force */
579 tx = _mm_mul_pd(fscal,dx21);
580 ty = _mm_mul_pd(fscal,dy21);
581 tz = _mm_mul_pd(fscal,dz21);
583 /* Update vectorial force */
584 fix2 = _mm_add_pd(fix2,tx);
585 fiy2 = _mm_add_pd(fiy2,ty);
586 fiz2 = _mm_add_pd(fiz2,tz);
588 fjx1 = _mm_add_pd(fjx1,tx);
589 fjy1 = _mm_add_pd(fjy1,ty);
590 fjz1 = _mm_add_pd(fjz1,tz);
594 /**************************
595 * CALCULATE INTERACTIONS *
596 **************************/
598 if (gmx_mm_any_lt(rsq22,rcutoff2))
601 r22 = _mm_mul_pd(rsq22,rinv22);
603 /* EWALD ELECTROSTATICS */
605 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
606 ewrt = _mm_mul_pd(r22,ewtabscale);
607 ewitab = _mm_cvttpd_epi32(ewrt);
608 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
609 ewitab = _mm_slli_epi32(ewitab,2);
610 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
611 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
612 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
613 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
614 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
615 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
616 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
617 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
618 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
619 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
621 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
623 /* Update potential sum for this i atom from the interaction with this j atom. */
624 velec = _mm_and_pd(velec,cutoff_mask);
625 velecsum = _mm_add_pd(velecsum,velec);
629 fscal = _mm_and_pd(fscal,cutoff_mask);
631 /* Calculate temporary vectorial force */
632 tx = _mm_mul_pd(fscal,dx22);
633 ty = _mm_mul_pd(fscal,dy22);
634 tz = _mm_mul_pd(fscal,dz22);
636 /* Update vectorial force */
637 fix2 = _mm_add_pd(fix2,tx);
638 fiy2 = _mm_add_pd(fiy2,ty);
639 fiz2 = _mm_add_pd(fiz2,tz);
641 fjx2 = _mm_add_pd(fjx2,tx);
642 fjy2 = _mm_add_pd(fjy2,ty);
643 fjz2 = _mm_add_pd(fjz2,tz);
647 /**************************
648 * CALCULATE INTERACTIONS *
649 **************************/
651 if (gmx_mm_any_lt(rsq23,rcutoff2))
654 r23 = _mm_mul_pd(rsq23,rinv23);
656 /* EWALD ELECTROSTATICS */
658 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
659 ewrt = _mm_mul_pd(r23,ewtabscale);
660 ewitab = _mm_cvttpd_epi32(ewrt);
661 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
662 ewitab = _mm_slli_epi32(ewitab,2);
663 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
664 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
665 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
666 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
667 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
668 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
669 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
670 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
671 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
672 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
674 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
676 /* Update potential sum for this i atom from the interaction with this j atom. */
677 velec = _mm_and_pd(velec,cutoff_mask);
678 velecsum = _mm_add_pd(velecsum,velec);
682 fscal = _mm_and_pd(fscal,cutoff_mask);
684 /* Calculate temporary vectorial force */
685 tx = _mm_mul_pd(fscal,dx23);
686 ty = _mm_mul_pd(fscal,dy23);
687 tz = _mm_mul_pd(fscal,dz23);
689 /* Update vectorial force */
690 fix2 = _mm_add_pd(fix2,tx);
691 fiy2 = _mm_add_pd(fiy2,ty);
692 fiz2 = _mm_add_pd(fiz2,tz);
694 fjx3 = _mm_add_pd(fjx3,tx);
695 fjy3 = _mm_add_pd(fjy3,ty);
696 fjz3 = _mm_add_pd(fjz3,tz);
700 /**************************
701 * CALCULATE INTERACTIONS *
702 **************************/
704 if (gmx_mm_any_lt(rsq31,rcutoff2))
707 r31 = _mm_mul_pd(rsq31,rinv31);
709 /* EWALD ELECTROSTATICS */
711 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
712 ewrt = _mm_mul_pd(r31,ewtabscale);
713 ewitab = _mm_cvttpd_epi32(ewrt);
714 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
715 ewitab = _mm_slli_epi32(ewitab,2);
716 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
717 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
718 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
719 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
720 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
721 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
722 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
723 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
724 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
725 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
727 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
729 /* Update potential sum for this i atom from the interaction with this j atom. */
730 velec = _mm_and_pd(velec,cutoff_mask);
731 velecsum = _mm_add_pd(velecsum,velec);
735 fscal = _mm_and_pd(fscal,cutoff_mask);
737 /* Calculate temporary vectorial force */
738 tx = _mm_mul_pd(fscal,dx31);
739 ty = _mm_mul_pd(fscal,dy31);
740 tz = _mm_mul_pd(fscal,dz31);
742 /* Update vectorial force */
743 fix3 = _mm_add_pd(fix3,tx);
744 fiy3 = _mm_add_pd(fiy3,ty);
745 fiz3 = _mm_add_pd(fiz3,tz);
747 fjx1 = _mm_add_pd(fjx1,tx);
748 fjy1 = _mm_add_pd(fjy1,ty);
749 fjz1 = _mm_add_pd(fjz1,tz);
753 /**************************
754 * CALCULATE INTERACTIONS *
755 **************************/
757 if (gmx_mm_any_lt(rsq32,rcutoff2))
760 r32 = _mm_mul_pd(rsq32,rinv32);
762 /* EWALD ELECTROSTATICS */
764 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
765 ewrt = _mm_mul_pd(r32,ewtabscale);
766 ewitab = _mm_cvttpd_epi32(ewrt);
767 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
768 ewitab = _mm_slli_epi32(ewitab,2);
769 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
770 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
771 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
772 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
773 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
774 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
775 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
776 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
777 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
778 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
780 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
782 /* Update potential sum for this i atom from the interaction with this j atom. */
783 velec = _mm_and_pd(velec,cutoff_mask);
784 velecsum = _mm_add_pd(velecsum,velec);
788 fscal = _mm_and_pd(fscal,cutoff_mask);
790 /* Calculate temporary vectorial force */
791 tx = _mm_mul_pd(fscal,dx32);
792 ty = _mm_mul_pd(fscal,dy32);
793 tz = _mm_mul_pd(fscal,dz32);
795 /* Update vectorial force */
796 fix3 = _mm_add_pd(fix3,tx);
797 fiy3 = _mm_add_pd(fiy3,ty);
798 fiz3 = _mm_add_pd(fiz3,tz);
800 fjx2 = _mm_add_pd(fjx2,tx);
801 fjy2 = _mm_add_pd(fjy2,ty);
802 fjz2 = _mm_add_pd(fjz2,tz);
806 /**************************
807 * CALCULATE INTERACTIONS *
808 **************************/
810 if (gmx_mm_any_lt(rsq33,rcutoff2))
813 r33 = _mm_mul_pd(rsq33,rinv33);
815 /* EWALD ELECTROSTATICS */
817 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
818 ewrt = _mm_mul_pd(r33,ewtabscale);
819 ewitab = _mm_cvttpd_epi32(ewrt);
820 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
821 ewitab = _mm_slli_epi32(ewitab,2);
822 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
823 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
824 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
825 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
826 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
827 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
828 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
829 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
830 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
831 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
833 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
835 /* Update potential sum for this i atom from the interaction with this j atom. */
836 velec = _mm_and_pd(velec,cutoff_mask);
837 velecsum = _mm_add_pd(velecsum,velec);
841 fscal = _mm_and_pd(fscal,cutoff_mask);
843 /* Calculate temporary vectorial force */
844 tx = _mm_mul_pd(fscal,dx33);
845 ty = _mm_mul_pd(fscal,dy33);
846 tz = _mm_mul_pd(fscal,dz33);
848 /* Update vectorial force */
849 fix3 = _mm_add_pd(fix3,tx);
850 fiy3 = _mm_add_pd(fiy3,ty);
851 fiz3 = _mm_add_pd(fiz3,tz);
853 fjx3 = _mm_add_pd(fjx3,tx);
854 fjy3 = _mm_add_pd(fjy3,ty);
855 fjz3 = _mm_add_pd(fjz3,tz);
859 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);
861 /* Inner loop uses 478 flops */
868 j_coord_offsetA = DIM*jnrA;
870 /* load j atom coordinates */
871 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
872 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
873 &jy2,&jz2,&jx3,&jy3,&jz3);
875 /* Calculate displacement vector */
876 dx00 = _mm_sub_pd(ix0,jx0);
877 dy00 = _mm_sub_pd(iy0,jy0);
878 dz00 = _mm_sub_pd(iz0,jz0);
879 dx11 = _mm_sub_pd(ix1,jx1);
880 dy11 = _mm_sub_pd(iy1,jy1);
881 dz11 = _mm_sub_pd(iz1,jz1);
882 dx12 = _mm_sub_pd(ix1,jx2);
883 dy12 = _mm_sub_pd(iy1,jy2);
884 dz12 = _mm_sub_pd(iz1,jz2);
885 dx13 = _mm_sub_pd(ix1,jx3);
886 dy13 = _mm_sub_pd(iy1,jy3);
887 dz13 = _mm_sub_pd(iz1,jz3);
888 dx21 = _mm_sub_pd(ix2,jx1);
889 dy21 = _mm_sub_pd(iy2,jy1);
890 dz21 = _mm_sub_pd(iz2,jz1);
891 dx22 = _mm_sub_pd(ix2,jx2);
892 dy22 = _mm_sub_pd(iy2,jy2);
893 dz22 = _mm_sub_pd(iz2,jz2);
894 dx23 = _mm_sub_pd(ix2,jx3);
895 dy23 = _mm_sub_pd(iy2,jy3);
896 dz23 = _mm_sub_pd(iz2,jz3);
897 dx31 = _mm_sub_pd(ix3,jx1);
898 dy31 = _mm_sub_pd(iy3,jy1);
899 dz31 = _mm_sub_pd(iz3,jz1);
900 dx32 = _mm_sub_pd(ix3,jx2);
901 dy32 = _mm_sub_pd(iy3,jy2);
902 dz32 = _mm_sub_pd(iz3,jz2);
903 dx33 = _mm_sub_pd(ix3,jx3);
904 dy33 = _mm_sub_pd(iy3,jy3);
905 dz33 = _mm_sub_pd(iz3,jz3);
907 /* Calculate squared distance and things based on it */
908 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
909 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
910 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
911 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
912 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
913 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
914 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
915 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
916 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
917 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
919 rinv00 = gmx_mm_invsqrt_pd(rsq00);
920 rinv11 = gmx_mm_invsqrt_pd(rsq11);
921 rinv12 = gmx_mm_invsqrt_pd(rsq12);
922 rinv13 = gmx_mm_invsqrt_pd(rsq13);
923 rinv21 = gmx_mm_invsqrt_pd(rsq21);
924 rinv22 = gmx_mm_invsqrt_pd(rsq22);
925 rinv23 = gmx_mm_invsqrt_pd(rsq23);
926 rinv31 = gmx_mm_invsqrt_pd(rsq31);
927 rinv32 = gmx_mm_invsqrt_pd(rsq32);
928 rinv33 = gmx_mm_invsqrt_pd(rsq33);
930 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
931 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
932 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
933 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
934 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
935 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
936 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
937 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
938 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
939 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
941 fjx0 = _mm_setzero_pd();
942 fjy0 = _mm_setzero_pd();
943 fjz0 = _mm_setzero_pd();
944 fjx1 = _mm_setzero_pd();
945 fjy1 = _mm_setzero_pd();
946 fjz1 = _mm_setzero_pd();
947 fjx2 = _mm_setzero_pd();
948 fjy2 = _mm_setzero_pd();
949 fjz2 = _mm_setzero_pd();
950 fjx3 = _mm_setzero_pd();
951 fjy3 = _mm_setzero_pd();
952 fjz3 = _mm_setzero_pd();
954 /**************************
955 * CALCULATE INTERACTIONS *
956 **************************/
958 if (gmx_mm_any_lt(rsq00,rcutoff2))
961 r00 = _mm_mul_pd(rsq00,rinv00);
963 /* Analytical LJ-PME */
964 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
965 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
966 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
967 exponent = gmx_simd_exp_d(ewcljrsq);
968 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
969 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
970 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
971 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
972 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
973 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),
974 _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));
975 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
976 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);
978 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
980 /* Update potential sum for this i atom from the interaction with this j atom. */
981 vvdw = _mm_and_pd(vvdw,cutoff_mask);
982 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
983 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
987 fscal = _mm_and_pd(fscal,cutoff_mask);
989 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
991 /* Calculate temporary vectorial force */
992 tx = _mm_mul_pd(fscal,dx00);
993 ty = _mm_mul_pd(fscal,dy00);
994 tz = _mm_mul_pd(fscal,dz00);
996 /* Update vectorial force */
997 fix0 = _mm_add_pd(fix0,tx);
998 fiy0 = _mm_add_pd(fiy0,ty);
999 fiz0 = _mm_add_pd(fiz0,tz);
1001 fjx0 = _mm_add_pd(fjx0,tx);
1002 fjy0 = _mm_add_pd(fjy0,ty);
1003 fjz0 = _mm_add_pd(fjz0,tz);
1007 /**************************
1008 * CALCULATE INTERACTIONS *
1009 **************************/
1011 if (gmx_mm_any_lt(rsq11,rcutoff2))
1014 r11 = _mm_mul_pd(rsq11,rinv11);
1016 /* EWALD ELECTROSTATICS */
1018 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1019 ewrt = _mm_mul_pd(r11,ewtabscale);
1020 ewitab = _mm_cvttpd_epi32(ewrt);
1021 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1022 ewitab = _mm_slli_epi32(ewitab,2);
1023 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1024 ewtabD = _mm_setzero_pd();
1025 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1026 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1027 ewtabFn = _mm_setzero_pd();
1028 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1029 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1030 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1031 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
1032 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1034 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1036 /* Update potential sum for this i atom from the interaction with this j atom. */
1037 velec = _mm_and_pd(velec,cutoff_mask);
1038 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1039 velecsum = _mm_add_pd(velecsum,velec);
1043 fscal = _mm_and_pd(fscal,cutoff_mask);
1045 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1047 /* Calculate temporary vectorial force */
1048 tx = _mm_mul_pd(fscal,dx11);
1049 ty = _mm_mul_pd(fscal,dy11);
1050 tz = _mm_mul_pd(fscal,dz11);
1052 /* Update vectorial force */
1053 fix1 = _mm_add_pd(fix1,tx);
1054 fiy1 = _mm_add_pd(fiy1,ty);
1055 fiz1 = _mm_add_pd(fiz1,tz);
1057 fjx1 = _mm_add_pd(fjx1,tx);
1058 fjy1 = _mm_add_pd(fjy1,ty);
1059 fjz1 = _mm_add_pd(fjz1,tz);
1063 /**************************
1064 * CALCULATE INTERACTIONS *
1065 **************************/
1067 if (gmx_mm_any_lt(rsq12,rcutoff2))
1070 r12 = _mm_mul_pd(rsq12,rinv12);
1072 /* EWALD ELECTROSTATICS */
1074 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1075 ewrt = _mm_mul_pd(r12,ewtabscale);
1076 ewitab = _mm_cvttpd_epi32(ewrt);
1077 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1078 ewitab = _mm_slli_epi32(ewitab,2);
1079 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1080 ewtabD = _mm_setzero_pd();
1081 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1082 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1083 ewtabFn = _mm_setzero_pd();
1084 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1085 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1086 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1087 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
1088 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1090 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1092 /* Update potential sum for this i atom from the interaction with this j atom. */
1093 velec = _mm_and_pd(velec,cutoff_mask);
1094 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1095 velecsum = _mm_add_pd(velecsum,velec);
1099 fscal = _mm_and_pd(fscal,cutoff_mask);
1101 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1103 /* Calculate temporary vectorial force */
1104 tx = _mm_mul_pd(fscal,dx12);
1105 ty = _mm_mul_pd(fscal,dy12);
1106 tz = _mm_mul_pd(fscal,dz12);
1108 /* Update vectorial force */
1109 fix1 = _mm_add_pd(fix1,tx);
1110 fiy1 = _mm_add_pd(fiy1,ty);
1111 fiz1 = _mm_add_pd(fiz1,tz);
1113 fjx2 = _mm_add_pd(fjx2,tx);
1114 fjy2 = _mm_add_pd(fjy2,ty);
1115 fjz2 = _mm_add_pd(fjz2,tz);
1119 /**************************
1120 * CALCULATE INTERACTIONS *
1121 **************************/
1123 if (gmx_mm_any_lt(rsq13,rcutoff2))
1126 r13 = _mm_mul_pd(rsq13,rinv13);
1128 /* EWALD ELECTROSTATICS */
1130 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1131 ewrt = _mm_mul_pd(r13,ewtabscale);
1132 ewitab = _mm_cvttpd_epi32(ewrt);
1133 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1134 ewitab = _mm_slli_epi32(ewitab,2);
1135 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1136 ewtabD = _mm_setzero_pd();
1137 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1138 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1139 ewtabFn = _mm_setzero_pd();
1140 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1141 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1142 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1143 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
1144 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1146 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1148 /* Update potential sum for this i atom from the interaction with this j atom. */
1149 velec = _mm_and_pd(velec,cutoff_mask);
1150 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1151 velecsum = _mm_add_pd(velecsum,velec);
1155 fscal = _mm_and_pd(fscal,cutoff_mask);
1157 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1159 /* Calculate temporary vectorial force */
1160 tx = _mm_mul_pd(fscal,dx13);
1161 ty = _mm_mul_pd(fscal,dy13);
1162 tz = _mm_mul_pd(fscal,dz13);
1164 /* Update vectorial force */
1165 fix1 = _mm_add_pd(fix1,tx);
1166 fiy1 = _mm_add_pd(fiy1,ty);
1167 fiz1 = _mm_add_pd(fiz1,tz);
1169 fjx3 = _mm_add_pd(fjx3,tx);
1170 fjy3 = _mm_add_pd(fjy3,ty);
1171 fjz3 = _mm_add_pd(fjz3,tz);
1175 /**************************
1176 * CALCULATE INTERACTIONS *
1177 **************************/
1179 if (gmx_mm_any_lt(rsq21,rcutoff2))
1182 r21 = _mm_mul_pd(rsq21,rinv21);
1184 /* EWALD ELECTROSTATICS */
1186 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1187 ewrt = _mm_mul_pd(r21,ewtabscale);
1188 ewitab = _mm_cvttpd_epi32(ewrt);
1189 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1190 ewitab = _mm_slli_epi32(ewitab,2);
1191 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1192 ewtabD = _mm_setzero_pd();
1193 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1194 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1195 ewtabFn = _mm_setzero_pd();
1196 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1197 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1198 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1199 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1200 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1202 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1204 /* Update potential sum for this i atom from the interaction with this j atom. */
1205 velec = _mm_and_pd(velec,cutoff_mask);
1206 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1207 velecsum = _mm_add_pd(velecsum,velec);
1211 fscal = _mm_and_pd(fscal,cutoff_mask);
1213 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1215 /* Calculate temporary vectorial force */
1216 tx = _mm_mul_pd(fscal,dx21);
1217 ty = _mm_mul_pd(fscal,dy21);
1218 tz = _mm_mul_pd(fscal,dz21);
1220 /* Update vectorial force */
1221 fix2 = _mm_add_pd(fix2,tx);
1222 fiy2 = _mm_add_pd(fiy2,ty);
1223 fiz2 = _mm_add_pd(fiz2,tz);
1225 fjx1 = _mm_add_pd(fjx1,tx);
1226 fjy1 = _mm_add_pd(fjy1,ty);
1227 fjz1 = _mm_add_pd(fjz1,tz);
1231 /**************************
1232 * CALCULATE INTERACTIONS *
1233 **************************/
1235 if (gmx_mm_any_lt(rsq22,rcutoff2))
1238 r22 = _mm_mul_pd(rsq22,rinv22);
1240 /* EWALD ELECTROSTATICS */
1242 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1243 ewrt = _mm_mul_pd(r22,ewtabscale);
1244 ewitab = _mm_cvttpd_epi32(ewrt);
1245 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1246 ewitab = _mm_slli_epi32(ewitab,2);
1247 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1248 ewtabD = _mm_setzero_pd();
1249 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1250 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1251 ewtabFn = _mm_setzero_pd();
1252 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1253 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1254 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1255 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1256 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1258 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1260 /* Update potential sum for this i atom from the interaction with this j atom. */
1261 velec = _mm_and_pd(velec,cutoff_mask);
1262 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1263 velecsum = _mm_add_pd(velecsum,velec);
1267 fscal = _mm_and_pd(fscal,cutoff_mask);
1269 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1271 /* Calculate temporary vectorial force */
1272 tx = _mm_mul_pd(fscal,dx22);
1273 ty = _mm_mul_pd(fscal,dy22);
1274 tz = _mm_mul_pd(fscal,dz22);
1276 /* Update vectorial force */
1277 fix2 = _mm_add_pd(fix2,tx);
1278 fiy2 = _mm_add_pd(fiy2,ty);
1279 fiz2 = _mm_add_pd(fiz2,tz);
1281 fjx2 = _mm_add_pd(fjx2,tx);
1282 fjy2 = _mm_add_pd(fjy2,ty);
1283 fjz2 = _mm_add_pd(fjz2,tz);
1287 /**************************
1288 * CALCULATE INTERACTIONS *
1289 **************************/
1291 if (gmx_mm_any_lt(rsq23,rcutoff2))
1294 r23 = _mm_mul_pd(rsq23,rinv23);
1296 /* EWALD ELECTROSTATICS */
1298 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1299 ewrt = _mm_mul_pd(r23,ewtabscale);
1300 ewitab = _mm_cvttpd_epi32(ewrt);
1301 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1302 ewitab = _mm_slli_epi32(ewitab,2);
1303 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1304 ewtabD = _mm_setzero_pd();
1305 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1306 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1307 ewtabFn = _mm_setzero_pd();
1308 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1309 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1310 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1311 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
1312 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1314 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1316 /* Update potential sum for this i atom from the interaction with this j atom. */
1317 velec = _mm_and_pd(velec,cutoff_mask);
1318 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1319 velecsum = _mm_add_pd(velecsum,velec);
1323 fscal = _mm_and_pd(fscal,cutoff_mask);
1325 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1327 /* Calculate temporary vectorial force */
1328 tx = _mm_mul_pd(fscal,dx23);
1329 ty = _mm_mul_pd(fscal,dy23);
1330 tz = _mm_mul_pd(fscal,dz23);
1332 /* Update vectorial force */
1333 fix2 = _mm_add_pd(fix2,tx);
1334 fiy2 = _mm_add_pd(fiy2,ty);
1335 fiz2 = _mm_add_pd(fiz2,tz);
1337 fjx3 = _mm_add_pd(fjx3,tx);
1338 fjy3 = _mm_add_pd(fjy3,ty);
1339 fjz3 = _mm_add_pd(fjz3,tz);
1343 /**************************
1344 * CALCULATE INTERACTIONS *
1345 **************************/
1347 if (gmx_mm_any_lt(rsq31,rcutoff2))
1350 r31 = _mm_mul_pd(rsq31,rinv31);
1352 /* EWALD ELECTROSTATICS */
1354 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1355 ewrt = _mm_mul_pd(r31,ewtabscale);
1356 ewitab = _mm_cvttpd_epi32(ewrt);
1357 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1358 ewitab = _mm_slli_epi32(ewitab,2);
1359 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1360 ewtabD = _mm_setzero_pd();
1361 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1362 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1363 ewtabFn = _mm_setzero_pd();
1364 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1365 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1366 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1367 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
1368 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1370 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1372 /* Update potential sum for this i atom from the interaction with this j atom. */
1373 velec = _mm_and_pd(velec,cutoff_mask);
1374 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1375 velecsum = _mm_add_pd(velecsum,velec);
1379 fscal = _mm_and_pd(fscal,cutoff_mask);
1381 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1383 /* Calculate temporary vectorial force */
1384 tx = _mm_mul_pd(fscal,dx31);
1385 ty = _mm_mul_pd(fscal,dy31);
1386 tz = _mm_mul_pd(fscal,dz31);
1388 /* Update vectorial force */
1389 fix3 = _mm_add_pd(fix3,tx);
1390 fiy3 = _mm_add_pd(fiy3,ty);
1391 fiz3 = _mm_add_pd(fiz3,tz);
1393 fjx1 = _mm_add_pd(fjx1,tx);
1394 fjy1 = _mm_add_pd(fjy1,ty);
1395 fjz1 = _mm_add_pd(fjz1,tz);
1399 /**************************
1400 * CALCULATE INTERACTIONS *
1401 **************************/
1403 if (gmx_mm_any_lt(rsq32,rcutoff2))
1406 r32 = _mm_mul_pd(rsq32,rinv32);
1408 /* EWALD ELECTROSTATICS */
1410 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1411 ewrt = _mm_mul_pd(r32,ewtabscale);
1412 ewitab = _mm_cvttpd_epi32(ewrt);
1413 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1414 ewitab = _mm_slli_epi32(ewitab,2);
1415 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1416 ewtabD = _mm_setzero_pd();
1417 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1418 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1419 ewtabFn = _mm_setzero_pd();
1420 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1421 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1422 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1423 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
1424 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1426 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1428 /* Update potential sum for this i atom from the interaction with this j atom. */
1429 velec = _mm_and_pd(velec,cutoff_mask);
1430 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1431 velecsum = _mm_add_pd(velecsum,velec);
1435 fscal = _mm_and_pd(fscal,cutoff_mask);
1437 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1439 /* Calculate temporary vectorial force */
1440 tx = _mm_mul_pd(fscal,dx32);
1441 ty = _mm_mul_pd(fscal,dy32);
1442 tz = _mm_mul_pd(fscal,dz32);
1444 /* Update vectorial force */
1445 fix3 = _mm_add_pd(fix3,tx);
1446 fiy3 = _mm_add_pd(fiy3,ty);
1447 fiz3 = _mm_add_pd(fiz3,tz);
1449 fjx2 = _mm_add_pd(fjx2,tx);
1450 fjy2 = _mm_add_pd(fjy2,ty);
1451 fjz2 = _mm_add_pd(fjz2,tz);
1455 /**************************
1456 * CALCULATE INTERACTIONS *
1457 **************************/
1459 if (gmx_mm_any_lt(rsq33,rcutoff2))
1462 r33 = _mm_mul_pd(rsq33,rinv33);
1464 /* EWALD ELECTROSTATICS */
1466 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1467 ewrt = _mm_mul_pd(r33,ewtabscale);
1468 ewitab = _mm_cvttpd_epi32(ewrt);
1469 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1470 ewitab = _mm_slli_epi32(ewitab,2);
1471 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1472 ewtabD = _mm_setzero_pd();
1473 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1474 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1475 ewtabFn = _mm_setzero_pd();
1476 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1477 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1478 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1479 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
1480 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1482 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1484 /* Update potential sum for this i atom from the interaction with this j atom. */
1485 velec = _mm_and_pd(velec,cutoff_mask);
1486 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1487 velecsum = _mm_add_pd(velecsum,velec);
1491 fscal = _mm_and_pd(fscal,cutoff_mask);
1493 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1495 /* Calculate temporary vectorial force */
1496 tx = _mm_mul_pd(fscal,dx33);
1497 ty = _mm_mul_pd(fscal,dy33);
1498 tz = _mm_mul_pd(fscal,dz33);
1500 /* Update vectorial force */
1501 fix3 = _mm_add_pd(fix3,tx);
1502 fiy3 = _mm_add_pd(fiy3,ty);
1503 fiz3 = _mm_add_pd(fiz3,tz);
1505 fjx3 = _mm_add_pd(fjx3,tx);
1506 fjy3 = _mm_add_pd(fjy3,ty);
1507 fjz3 = _mm_add_pd(fjz3,tz);
1511 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1513 /* Inner loop uses 478 flops */
1516 /* End of innermost loop */
1518 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1519 f+i_coord_offset,fshift+i_shift_offset);
1522 /* Update potential energies */
1523 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1524 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1526 /* Increment number of inner iterations */
1527 inneriter += j_index_end - j_index_start;
1529 /* Outer loop uses 26 flops */
1532 /* Increment number of outer iterations */
1535 /* Update outer/inner flops */
1537 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*478);
1540 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_sse4_1_double
1541 * Electrostatics interaction: Ewald
1542 * VdW interaction: LJEwald
1543 * Geometry: Water4-Water4
1544 * Calculate force/pot: Force
1547 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_sse4_1_double
1548 (t_nblist * gmx_restrict nlist,
1549 rvec * gmx_restrict xx,
1550 rvec * gmx_restrict ff,
1551 t_forcerec * gmx_restrict fr,
1552 t_mdatoms * gmx_restrict mdatoms,
1553 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1554 t_nrnb * gmx_restrict nrnb)
1556 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1557 * just 0 for non-waters.
1558 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1559 * jnr indices corresponding to data put in the four positions in the SIMD register.
1561 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1562 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1564 int j_coord_offsetA,j_coord_offsetB;
1565 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1566 real rcutoff_scalar;
1567 real *shiftvec,*fshift,*x,*f;
1568 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1570 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1572 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1574 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1576 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1577 int vdwjidx0A,vdwjidx0B;
1578 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1579 int vdwjidx1A,vdwjidx1B;
1580 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1581 int vdwjidx2A,vdwjidx2B;
1582 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1583 int vdwjidx3A,vdwjidx3B;
1584 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1585 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1586 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1587 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1588 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1589 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1590 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1591 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1592 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1593 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1594 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1595 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1598 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1601 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1602 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1613 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1615 __m128d one_half = _mm_set1_pd(0.5);
1616 __m128d minus_one = _mm_set1_pd(-1.0);
1618 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1620 __m128d dummy_mask,cutoff_mask;
1621 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1622 __m128d one = _mm_set1_pd(1.0);
1623 __m128d two = _mm_set1_pd(2.0);
1629 jindex = nlist->jindex;
1631 shiftidx = nlist->shift;
1633 shiftvec = fr->shift_vec[0];
1634 fshift = fr->fshift[0];
1635 facel = _mm_set1_pd(fr->epsfac);
1636 charge = mdatoms->chargeA;
1637 nvdwtype = fr->ntype;
1638 vdwparam = fr->nbfp;
1639 vdwtype = mdatoms->typeA;
1640 vdwgridparam = fr->ljpme_c6grid;
1641 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
1642 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
1643 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
1645 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1646 ewtab = fr->ic->tabq_coul_F;
1647 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1648 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1650 /* Setup water-specific parameters */
1651 inr = nlist->iinr[0];
1652 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1653 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1654 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1655 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1657 jq1 = _mm_set1_pd(charge[inr+1]);
1658 jq2 = _mm_set1_pd(charge[inr+2]);
1659 jq3 = _mm_set1_pd(charge[inr+3]);
1660 vdwjidx0A = 2*vdwtype[inr+0];
1661 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1662 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1663 c6grid_00 = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
1664 qq11 = _mm_mul_pd(iq1,jq1);
1665 qq12 = _mm_mul_pd(iq1,jq2);
1666 qq13 = _mm_mul_pd(iq1,jq3);
1667 qq21 = _mm_mul_pd(iq2,jq1);
1668 qq22 = _mm_mul_pd(iq2,jq2);
1669 qq23 = _mm_mul_pd(iq2,jq3);
1670 qq31 = _mm_mul_pd(iq3,jq1);
1671 qq32 = _mm_mul_pd(iq3,jq2);
1672 qq33 = _mm_mul_pd(iq3,jq3);
1674 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1675 rcutoff_scalar = fr->rcoulomb;
1676 rcutoff = _mm_set1_pd(rcutoff_scalar);
1677 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1679 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1680 rvdw = _mm_set1_pd(fr->rvdw);
1682 /* Avoid stupid compiler warnings */
1684 j_coord_offsetA = 0;
1685 j_coord_offsetB = 0;
1690 /* Start outer loop over neighborlists */
1691 for(iidx=0; iidx<nri; iidx++)
1693 /* Load shift vector for this list */
1694 i_shift_offset = DIM*shiftidx[iidx];
1696 /* Load limits for loop over neighbors */
1697 j_index_start = jindex[iidx];
1698 j_index_end = jindex[iidx+1];
1700 /* Get outer coordinate index */
1702 i_coord_offset = DIM*inr;
1704 /* Load i particle coords and add shift vector */
1705 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1706 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1708 fix0 = _mm_setzero_pd();
1709 fiy0 = _mm_setzero_pd();
1710 fiz0 = _mm_setzero_pd();
1711 fix1 = _mm_setzero_pd();
1712 fiy1 = _mm_setzero_pd();
1713 fiz1 = _mm_setzero_pd();
1714 fix2 = _mm_setzero_pd();
1715 fiy2 = _mm_setzero_pd();
1716 fiz2 = _mm_setzero_pd();
1717 fix3 = _mm_setzero_pd();
1718 fiy3 = _mm_setzero_pd();
1719 fiz3 = _mm_setzero_pd();
1721 /* Start inner kernel loop */
1722 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1725 /* Get j neighbor index, and coordinate index */
1727 jnrB = jjnr[jidx+1];
1728 j_coord_offsetA = DIM*jnrA;
1729 j_coord_offsetB = DIM*jnrB;
1731 /* load j atom coordinates */
1732 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1733 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1734 &jy2,&jz2,&jx3,&jy3,&jz3);
1736 /* Calculate displacement vector */
1737 dx00 = _mm_sub_pd(ix0,jx0);
1738 dy00 = _mm_sub_pd(iy0,jy0);
1739 dz00 = _mm_sub_pd(iz0,jz0);
1740 dx11 = _mm_sub_pd(ix1,jx1);
1741 dy11 = _mm_sub_pd(iy1,jy1);
1742 dz11 = _mm_sub_pd(iz1,jz1);
1743 dx12 = _mm_sub_pd(ix1,jx2);
1744 dy12 = _mm_sub_pd(iy1,jy2);
1745 dz12 = _mm_sub_pd(iz1,jz2);
1746 dx13 = _mm_sub_pd(ix1,jx3);
1747 dy13 = _mm_sub_pd(iy1,jy3);
1748 dz13 = _mm_sub_pd(iz1,jz3);
1749 dx21 = _mm_sub_pd(ix2,jx1);
1750 dy21 = _mm_sub_pd(iy2,jy1);
1751 dz21 = _mm_sub_pd(iz2,jz1);
1752 dx22 = _mm_sub_pd(ix2,jx2);
1753 dy22 = _mm_sub_pd(iy2,jy2);
1754 dz22 = _mm_sub_pd(iz2,jz2);
1755 dx23 = _mm_sub_pd(ix2,jx3);
1756 dy23 = _mm_sub_pd(iy2,jy3);
1757 dz23 = _mm_sub_pd(iz2,jz3);
1758 dx31 = _mm_sub_pd(ix3,jx1);
1759 dy31 = _mm_sub_pd(iy3,jy1);
1760 dz31 = _mm_sub_pd(iz3,jz1);
1761 dx32 = _mm_sub_pd(ix3,jx2);
1762 dy32 = _mm_sub_pd(iy3,jy2);
1763 dz32 = _mm_sub_pd(iz3,jz2);
1764 dx33 = _mm_sub_pd(ix3,jx3);
1765 dy33 = _mm_sub_pd(iy3,jy3);
1766 dz33 = _mm_sub_pd(iz3,jz3);
1768 /* Calculate squared distance and things based on it */
1769 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1770 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1771 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1772 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1773 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1774 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1775 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1776 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1777 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1778 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1780 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1781 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1782 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1783 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1784 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1785 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1786 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1787 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1788 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1789 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1791 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1792 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1793 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1794 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1795 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1796 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1797 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1798 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1799 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1800 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1802 fjx0 = _mm_setzero_pd();
1803 fjy0 = _mm_setzero_pd();
1804 fjz0 = _mm_setzero_pd();
1805 fjx1 = _mm_setzero_pd();
1806 fjy1 = _mm_setzero_pd();
1807 fjz1 = _mm_setzero_pd();
1808 fjx2 = _mm_setzero_pd();
1809 fjy2 = _mm_setzero_pd();
1810 fjz2 = _mm_setzero_pd();
1811 fjx3 = _mm_setzero_pd();
1812 fjy3 = _mm_setzero_pd();
1813 fjz3 = _mm_setzero_pd();
1815 /**************************
1816 * CALCULATE INTERACTIONS *
1817 **************************/
1819 if (gmx_mm_any_lt(rsq00,rcutoff2))
1822 r00 = _mm_mul_pd(rsq00,rinv00);
1824 /* Analytical LJ-PME */
1825 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1826 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1827 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1828 exponent = gmx_simd_exp_d(ewcljrsq);
1829 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1830 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1831 /* f6A = 6 * C6grid * (1 - poly) */
1832 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1833 /* f6B = C6grid * exponent * beta^6 */
1834 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1835 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1836 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);
1838 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1842 fscal = _mm_and_pd(fscal,cutoff_mask);
1844 /* Calculate temporary vectorial force */
1845 tx = _mm_mul_pd(fscal,dx00);
1846 ty = _mm_mul_pd(fscal,dy00);
1847 tz = _mm_mul_pd(fscal,dz00);
1849 /* Update vectorial force */
1850 fix0 = _mm_add_pd(fix0,tx);
1851 fiy0 = _mm_add_pd(fiy0,ty);
1852 fiz0 = _mm_add_pd(fiz0,tz);
1854 fjx0 = _mm_add_pd(fjx0,tx);
1855 fjy0 = _mm_add_pd(fjy0,ty);
1856 fjz0 = _mm_add_pd(fjz0,tz);
1860 /**************************
1861 * CALCULATE INTERACTIONS *
1862 **************************/
1864 if (gmx_mm_any_lt(rsq11,rcutoff2))
1867 r11 = _mm_mul_pd(rsq11,rinv11);
1869 /* EWALD ELECTROSTATICS */
1871 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1872 ewrt = _mm_mul_pd(r11,ewtabscale);
1873 ewitab = _mm_cvttpd_epi32(ewrt);
1874 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1875 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1877 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1878 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1880 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1884 fscal = _mm_and_pd(fscal,cutoff_mask);
1886 /* Calculate temporary vectorial force */
1887 tx = _mm_mul_pd(fscal,dx11);
1888 ty = _mm_mul_pd(fscal,dy11);
1889 tz = _mm_mul_pd(fscal,dz11);
1891 /* Update vectorial force */
1892 fix1 = _mm_add_pd(fix1,tx);
1893 fiy1 = _mm_add_pd(fiy1,ty);
1894 fiz1 = _mm_add_pd(fiz1,tz);
1896 fjx1 = _mm_add_pd(fjx1,tx);
1897 fjy1 = _mm_add_pd(fjy1,ty);
1898 fjz1 = _mm_add_pd(fjz1,tz);
1902 /**************************
1903 * CALCULATE INTERACTIONS *
1904 **************************/
1906 if (gmx_mm_any_lt(rsq12,rcutoff2))
1909 r12 = _mm_mul_pd(rsq12,rinv12);
1911 /* EWALD ELECTROSTATICS */
1913 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1914 ewrt = _mm_mul_pd(r12,ewtabscale);
1915 ewitab = _mm_cvttpd_epi32(ewrt);
1916 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1917 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1919 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1920 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1922 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1926 fscal = _mm_and_pd(fscal,cutoff_mask);
1928 /* Calculate temporary vectorial force */
1929 tx = _mm_mul_pd(fscal,dx12);
1930 ty = _mm_mul_pd(fscal,dy12);
1931 tz = _mm_mul_pd(fscal,dz12);
1933 /* Update vectorial force */
1934 fix1 = _mm_add_pd(fix1,tx);
1935 fiy1 = _mm_add_pd(fiy1,ty);
1936 fiz1 = _mm_add_pd(fiz1,tz);
1938 fjx2 = _mm_add_pd(fjx2,tx);
1939 fjy2 = _mm_add_pd(fjy2,ty);
1940 fjz2 = _mm_add_pd(fjz2,tz);
1944 /**************************
1945 * CALCULATE INTERACTIONS *
1946 **************************/
1948 if (gmx_mm_any_lt(rsq13,rcutoff2))
1951 r13 = _mm_mul_pd(rsq13,rinv13);
1953 /* EWALD ELECTROSTATICS */
1955 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1956 ewrt = _mm_mul_pd(r13,ewtabscale);
1957 ewitab = _mm_cvttpd_epi32(ewrt);
1958 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1959 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1961 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1962 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1964 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1968 fscal = _mm_and_pd(fscal,cutoff_mask);
1970 /* Calculate temporary vectorial force */
1971 tx = _mm_mul_pd(fscal,dx13);
1972 ty = _mm_mul_pd(fscal,dy13);
1973 tz = _mm_mul_pd(fscal,dz13);
1975 /* Update vectorial force */
1976 fix1 = _mm_add_pd(fix1,tx);
1977 fiy1 = _mm_add_pd(fiy1,ty);
1978 fiz1 = _mm_add_pd(fiz1,tz);
1980 fjx3 = _mm_add_pd(fjx3,tx);
1981 fjy3 = _mm_add_pd(fjy3,ty);
1982 fjz3 = _mm_add_pd(fjz3,tz);
1986 /**************************
1987 * CALCULATE INTERACTIONS *
1988 **************************/
1990 if (gmx_mm_any_lt(rsq21,rcutoff2))
1993 r21 = _mm_mul_pd(rsq21,rinv21);
1995 /* EWALD ELECTROSTATICS */
1997 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1998 ewrt = _mm_mul_pd(r21,ewtabscale);
1999 ewitab = _mm_cvttpd_epi32(ewrt);
2000 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2001 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2003 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2004 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2006 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2010 fscal = _mm_and_pd(fscal,cutoff_mask);
2012 /* Calculate temporary vectorial force */
2013 tx = _mm_mul_pd(fscal,dx21);
2014 ty = _mm_mul_pd(fscal,dy21);
2015 tz = _mm_mul_pd(fscal,dz21);
2017 /* Update vectorial force */
2018 fix2 = _mm_add_pd(fix2,tx);
2019 fiy2 = _mm_add_pd(fiy2,ty);
2020 fiz2 = _mm_add_pd(fiz2,tz);
2022 fjx1 = _mm_add_pd(fjx1,tx);
2023 fjy1 = _mm_add_pd(fjy1,ty);
2024 fjz1 = _mm_add_pd(fjz1,tz);
2028 /**************************
2029 * CALCULATE INTERACTIONS *
2030 **************************/
2032 if (gmx_mm_any_lt(rsq22,rcutoff2))
2035 r22 = _mm_mul_pd(rsq22,rinv22);
2037 /* EWALD ELECTROSTATICS */
2039 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2040 ewrt = _mm_mul_pd(r22,ewtabscale);
2041 ewitab = _mm_cvttpd_epi32(ewrt);
2042 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2043 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2045 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2046 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2048 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2052 fscal = _mm_and_pd(fscal,cutoff_mask);
2054 /* Calculate temporary vectorial force */
2055 tx = _mm_mul_pd(fscal,dx22);
2056 ty = _mm_mul_pd(fscal,dy22);
2057 tz = _mm_mul_pd(fscal,dz22);
2059 /* Update vectorial force */
2060 fix2 = _mm_add_pd(fix2,tx);
2061 fiy2 = _mm_add_pd(fiy2,ty);
2062 fiz2 = _mm_add_pd(fiz2,tz);
2064 fjx2 = _mm_add_pd(fjx2,tx);
2065 fjy2 = _mm_add_pd(fjy2,ty);
2066 fjz2 = _mm_add_pd(fjz2,tz);
2070 /**************************
2071 * CALCULATE INTERACTIONS *
2072 **************************/
2074 if (gmx_mm_any_lt(rsq23,rcutoff2))
2077 r23 = _mm_mul_pd(rsq23,rinv23);
2079 /* EWALD ELECTROSTATICS */
2081 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2082 ewrt = _mm_mul_pd(r23,ewtabscale);
2083 ewitab = _mm_cvttpd_epi32(ewrt);
2084 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2085 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2087 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2088 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2090 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2094 fscal = _mm_and_pd(fscal,cutoff_mask);
2096 /* Calculate temporary vectorial force */
2097 tx = _mm_mul_pd(fscal,dx23);
2098 ty = _mm_mul_pd(fscal,dy23);
2099 tz = _mm_mul_pd(fscal,dz23);
2101 /* Update vectorial force */
2102 fix2 = _mm_add_pd(fix2,tx);
2103 fiy2 = _mm_add_pd(fiy2,ty);
2104 fiz2 = _mm_add_pd(fiz2,tz);
2106 fjx3 = _mm_add_pd(fjx3,tx);
2107 fjy3 = _mm_add_pd(fjy3,ty);
2108 fjz3 = _mm_add_pd(fjz3,tz);
2112 /**************************
2113 * CALCULATE INTERACTIONS *
2114 **************************/
2116 if (gmx_mm_any_lt(rsq31,rcutoff2))
2119 r31 = _mm_mul_pd(rsq31,rinv31);
2121 /* EWALD ELECTROSTATICS */
2123 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2124 ewrt = _mm_mul_pd(r31,ewtabscale);
2125 ewitab = _mm_cvttpd_epi32(ewrt);
2126 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2127 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2129 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2130 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2132 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2136 fscal = _mm_and_pd(fscal,cutoff_mask);
2138 /* Calculate temporary vectorial force */
2139 tx = _mm_mul_pd(fscal,dx31);
2140 ty = _mm_mul_pd(fscal,dy31);
2141 tz = _mm_mul_pd(fscal,dz31);
2143 /* Update vectorial force */
2144 fix3 = _mm_add_pd(fix3,tx);
2145 fiy3 = _mm_add_pd(fiy3,ty);
2146 fiz3 = _mm_add_pd(fiz3,tz);
2148 fjx1 = _mm_add_pd(fjx1,tx);
2149 fjy1 = _mm_add_pd(fjy1,ty);
2150 fjz1 = _mm_add_pd(fjz1,tz);
2154 /**************************
2155 * CALCULATE INTERACTIONS *
2156 **************************/
2158 if (gmx_mm_any_lt(rsq32,rcutoff2))
2161 r32 = _mm_mul_pd(rsq32,rinv32);
2163 /* EWALD ELECTROSTATICS */
2165 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2166 ewrt = _mm_mul_pd(r32,ewtabscale);
2167 ewitab = _mm_cvttpd_epi32(ewrt);
2168 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2169 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2171 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2172 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2174 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2178 fscal = _mm_and_pd(fscal,cutoff_mask);
2180 /* Calculate temporary vectorial force */
2181 tx = _mm_mul_pd(fscal,dx32);
2182 ty = _mm_mul_pd(fscal,dy32);
2183 tz = _mm_mul_pd(fscal,dz32);
2185 /* Update vectorial force */
2186 fix3 = _mm_add_pd(fix3,tx);
2187 fiy3 = _mm_add_pd(fiy3,ty);
2188 fiz3 = _mm_add_pd(fiz3,tz);
2190 fjx2 = _mm_add_pd(fjx2,tx);
2191 fjy2 = _mm_add_pd(fjy2,ty);
2192 fjz2 = _mm_add_pd(fjz2,tz);
2196 /**************************
2197 * CALCULATE INTERACTIONS *
2198 **************************/
2200 if (gmx_mm_any_lt(rsq33,rcutoff2))
2203 r33 = _mm_mul_pd(rsq33,rinv33);
2205 /* EWALD ELECTROSTATICS */
2207 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2208 ewrt = _mm_mul_pd(r33,ewtabscale);
2209 ewitab = _mm_cvttpd_epi32(ewrt);
2210 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2211 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2213 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2214 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2216 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2220 fscal = _mm_and_pd(fscal,cutoff_mask);
2222 /* Calculate temporary vectorial force */
2223 tx = _mm_mul_pd(fscal,dx33);
2224 ty = _mm_mul_pd(fscal,dy33);
2225 tz = _mm_mul_pd(fscal,dz33);
2227 /* Update vectorial force */
2228 fix3 = _mm_add_pd(fix3,tx);
2229 fiy3 = _mm_add_pd(fiy3,ty);
2230 fiz3 = _mm_add_pd(fiz3,tz);
2232 fjx3 = _mm_add_pd(fjx3,tx);
2233 fjy3 = _mm_add_pd(fjy3,ty);
2234 fjz3 = _mm_add_pd(fjz3,tz);
2238 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);
2240 /* Inner loop uses 403 flops */
2243 if(jidx<j_index_end)
2247 j_coord_offsetA = DIM*jnrA;
2249 /* load j atom coordinates */
2250 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2251 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2252 &jy2,&jz2,&jx3,&jy3,&jz3);
2254 /* Calculate displacement vector */
2255 dx00 = _mm_sub_pd(ix0,jx0);
2256 dy00 = _mm_sub_pd(iy0,jy0);
2257 dz00 = _mm_sub_pd(iz0,jz0);
2258 dx11 = _mm_sub_pd(ix1,jx1);
2259 dy11 = _mm_sub_pd(iy1,jy1);
2260 dz11 = _mm_sub_pd(iz1,jz1);
2261 dx12 = _mm_sub_pd(ix1,jx2);
2262 dy12 = _mm_sub_pd(iy1,jy2);
2263 dz12 = _mm_sub_pd(iz1,jz2);
2264 dx13 = _mm_sub_pd(ix1,jx3);
2265 dy13 = _mm_sub_pd(iy1,jy3);
2266 dz13 = _mm_sub_pd(iz1,jz3);
2267 dx21 = _mm_sub_pd(ix2,jx1);
2268 dy21 = _mm_sub_pd(iy2,jy1);
2269 dz21 = _mm_sub_pd(iz2,jz1);
2270 dx22 = _mm_sub_pd(ix2,jx2);
2271 dy22 = _mm_sub_pd(iy2,jy2);
2272 dz22 = _mm_sub_pd(iz2,jz2);
2273 dx23 = _mm_sub_pd(ix2,jx3);
2274 dy23 = _mm_sub_pd(iy2,jy3);
2275 dz23 = _mm_sub_pd(iz2,jz3);
2276 dx31 = _mm_sub_pd(ix3,jx1);
2277 dy31 = _mm_sub_pd(iy3,jy1);
2278 dz31 = _mm_sub_pd(iz3,jz1);
2279 dx32 = _mm_sub_pd(ix3,jx2);
2280 dy32 = _mm_sub_pd(iy3,jy2);
2281 dz32 = _mm_sub_pd(iz3,jz2);
2282 dx33 = _mm_sub_pd(ix3,jx3);
2283 dy33 = _mm_sub_pd(iy3,jy3);
2284 dz33 = _mm_sub_pd(iz3,jz3);
2286 /* Calculate squared distance and things based on it */
2287 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2288 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2289 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2290 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2291 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2292 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2293 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2294 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2295 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2296 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2298 rinv00 = gmx_mm_invsqrt_pd(rsq00);
2299 rinv11 = gmx_mm_invsqrt_pd(rsq11);
2300 rinv12 = gmx_mm_invsqrt_pd(rsq12);
2301 rinv13 = gmx_mm_invsqrt_pd(rsq13);
2302 rinv21 = gmx_mm_invsqrt_pd(rsq21);
2303 rinv22 = gmx_mm_invsqrt_pd(rsq22);
2304 rinv23 = gmx_mm_invsqrt_pd(rsq23);
2305 rinv31 = gmx_mm_invsqrt_pd(rsq31);
2306 rinv32 = gmx_mm_invsqrt_pd(rsq32);
2307 rinv33 = gmx_mm_invsqrt_pd(rsq33);
2309 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
2310 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2311 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2312 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2313 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2314 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2315 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2316 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2317 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2318 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2320 fjx0 = _mm_setzero_pd();
2321 fjy0 = _mm_setzero_pd();
2322 fjz0 = _mm_setzero_pd();
2323 fjx1 = _mm_setzero_pd();
2324 fjy1 = _mm_setzero_pd();
2325 fjz1 = _mm_setzero_pd();
2326 fjx2 = _mm_setzero_pd();
2327 fjy2 = _mm_setzero_pd();
2328 fjz2 = _mm_setzero_pd();
2329 fjx3 = _mm_setzero_pd();
2330 fjy3 = _mm_setzero_pd();
2331 fjz3 = _mm_setzero_pd();
2333 /**************************
2334 * CALCULATE INTERACTIONS *
2335 **************************/
2337 if (gmx_mm_any_lt(rsq00,rcutoff2))
2340 r00 = _mm_mul_pd(rsq00,rinv00);
2342 /* Analytical LJ-PME */
2343 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2344 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
2345 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
2346 exponent = gmx_simd_exp_d(ewcljrsq);
2347 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2348 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
2349 /* f6A = 6 * C6grid * (1 - poly) */
2350 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
2351 /* f6B = C6grid * exponent * beta^6 */
2352 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
2353 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2354 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);
2356 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
2360 fscal = _mm_and_pd(fscal,cutoff_mask);
2362 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2364 /* Calculate temporary vectorial force */
2365 tx = _mm_mul_pd(fscal,dx00);
2366 ty = _mm_mul_pd(fscal,dy00);
2367 tz = _mm_mul_pd(fscal,dz00);
2369 /* Update vectorial force */
2370 fix0 = _mm_add_pd(fix0,tx);
2371 fiy0 = _mm_add_pd(fiy0,ty);
2372 fiz0 = _mm_add_pd(fiz0,tz);
2374 fjx0 = _mm_add_pd(fjx0,tx);
2375 fjy0 = _mm_add_pd(fjy0,ty);
2376 fjz0 = _mm_add_pd(fjz0,tz);
2380 /**************************
2381 * CALCULATE INTERACTIONS *
2382 **************************/
2384 if (gmx_mm_any_lt(rsq11,rcutoff2))
2387 r11 = _mm_mul_pd(rsq11,rinv11);
2389 /* EWALD ELECTROSTATICS */
2391 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2392 ewrt = _mm_mul_pd(r11,ewtabscale);
2393 ewitab = _mm_cvttpd_epi32(ewrt);
2394 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2395 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2396 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2397 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2399 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2403 fscal = _mm_and_pd(fscal,cutoff_mask);
2405 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2407 /* Calculate temporary vectorial force */
2408 tx = _mm_mul_pd(fscal,dx11);
2409 ty = _mm_mul_pd(fscal,dy11);
2410 tz = _mm_mul_pd(fscal,dz11);
2412 /* Update vectorial force */
2413 fix1 = _mm_add_pd(fix1,tx);
2414 fiy1 = _mm_add_pd(fiy1,ty);
2415 fiz1 = _mm_add_pd(fiz1,tz);
2417 fjx1 = _mm_add_pd(fjx1,tx);
2418 fjy1 = _mm_add_pd(fjy1,ty);
2419 fjz1 = _mm_add_pd(fjz1,tz);
2423 /**************************
2424 * CALCULATE INTERACTIONS *
2425 **************************/
2427 if (gmx_mm_any_lt(rsq12,rcutoff2))
2430 r12 = _mm_mul_pd(rsq12,rinv12);
2432 /* EWALD ELECTROSTATICS */
2434 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2435 ewrt = _mm_mul_pd(r12,ewtabscale);
2436 ewitab = _mm_cvttpd_epi32(ewrt);
2437 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2438 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2439 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2440 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2442 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2446 fscal = _mm_and_pd(fscal,cutoff_mask);
2448 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2450 /* Calculate temporary vectorial force */
2451 tx = _mm_mul_pd(fscal,dx12);
2452 ty = _mm_mul_pd(fscal,dy12);
2453 tz = _mm_mul_pd(fscal,dz12);
2455 /* Update vectorial force */
2456 fix1 = _mm_add_pd(fix1,tx);
2457 fiy1 = _mm_add_pd(fiy1,ty);
2458 fiz1 = _mm_add_pd(fiz1,tz);
2460 fjx2 = _mm_add_pd(fjx2,tx);
2461 fjy2 = _mm_add_pd(fjy2,ty);
2462 fjz2 = _mm_add_pd(fjz2,tz);
2466 /**************************
2467 * CALCULATE INTERACTIONS *
2468 **************************/
2470 if (gmx_mm_any_lt(rsq13,rcutoff2))
2473 r13 = _mm_mul_pd(rsq13,rinv13);
2475 /* EWALD ELECTROSTATICS */
2477 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2478 ewrt = _mm_mul_pd(r13,ewtabscale);
2479 ewitab = _mm_cvttpd_epi32(ewrt);
2480 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2481 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2482 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2483 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2485 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
2489 fscal = _mm_and_pd(fscal,cutoff_mask);
2491 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2493 /* Calculate temporary vectorial force */
2494 tx = _mm_mul_pd(fscal,dx13);
2495 ty = _mm_mul_pd(fscal,dy13);
2496 tz = _mm_mul_pd(fscal,dz13);
2498 /* Update vectorial force */
2499 fix1 = _mm_add_pd(fix1,tx);
2500 fiy1 = _mm_add_pd(fiy1,ty);
2501 fiz1 = _mm_add_pd(fiz1,tz);
2503 fjx3 = _mm_add_pd(fjx3,tx);
2504 fjy3 = _mm_add_pd(fjy3,ty);
2505 fjz3 = _mm_add_pd(fjz3,tz);
2509 /**************************
2510 * CALCULATE INTERACTIONS *
2511 **************************/
2513 if (gmx_mm_any_lt(rsq21,rcutoff2))
2516 r21 = _mm_mul_pd(rsq21,rinv21);
2518 /* EWALD ELECTROSTATICS */
2520 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2521 ewrt = _mm_mul_pd(r21,ewtabscale);
2522 ewitab = _mm_cvttpd_epi32(ewrt);
2523 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2524 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2525 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2526 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2528 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2532 fscal = _mm_and_pd(fscal,cutoff_mask);
2534 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2536 /* Calculate temporary vectorial force */
2537 tx = _mm_mul_pd(fscal,dx21);
2538 ty = _mm_mul_pd(fscal,dy21);
2539 tz = _mm_mul_pd(fscal,dz21);
2541 /* Update vectorial force */
2542 fix2 = _mm_add_pd(fix2,tx);
2543 fiy2 = _mm_add_pd(fiy2,ty);
2544 fiz2 = _mm_add_pd(fiz2,tz);
2546 fjx1 = _mm_add_pd(fjx1,tx);
2547 fjy1 = _mm_add_pd(fjy1,ty);
2548 fjz1 = _mm_add_pd(fjz1,tz);
2552 /**************************
2553 * CALCULATE INTERACTIONS *
2554 **************************/
2556 if (gmx_mm_any_lt(rsq22,rcutoff2))
2559 r22 = _mm_mul_pd(rsq22,rinv22);
2561 /* EWALD ELECTROSTATICS */
2563 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2564 ewrt = _mm_mul_pd(r22,ewtabscale);
2565 ewitab = _mm_cvttpd_epi32(ewrt);
2566 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2567 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2568 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2569 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2571 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2575 fscal = _mm_and_pd(fscal,cutoff_mask);
2577 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2579 /* Calculate temporary vectorial force */
2580 tx = _mm_mul_pd(fscal,dx22);
2581 ty = _mm_mul_pd(fscal,dy22);
2582 tz = _mm_mul_pd(fscal,dz22);
2584 /* Update vectorial force */
2585 fix2 = _mm_add_pd(fix2,tx);
2586 fiy2 = _mm_add_pd(fiy2,ty);
2587 fiz2 = _mm_add_pd(fiz2,tz);
2589 fjx2 = _mm_add_pd(fjx2,tx);
2590 fjy2 = _mm_add_pd(fjy2,ty);
2591 fjz2 = _mm_add_pd(fjz2,tz);
2595 /**************************
2596 * CALCULATE INTERACTIONS *
2597 **************************/
2599 if (gmx_mm_any_lt(rsq23,rcutoff2))
2602 r23 = _mm_mul_pd(rsq23,rinv23);
2604 /* EWALD ELECTROSTATICS */
2606 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2607 ewrt = _mm_mul_pd(r23,ewtabscale);
2608 ewitab = _mm_cvttpd_epi32(ewrt);
2609 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2610 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2611 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2612 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2614 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2618 fscal = _mm_and_pd(fscal,cutoff_mask);
2620 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2622 /* Calculate temporary vectorial force */
2623 tx = _mm_mul_pd(fscal,dx23);
2624 ty = _mm_mul_pd(fscal,dy23);
2625 tz = _mm_mul_pd(fscal,dz23);
2627 /* Update vectorial force */
2628 fix2 = _mm_add_pd(fix2,tx);
2629 fiy2 = _mm_add_pd(fiy2,ty);
2630 fiz2 = _mm_add_pd(fiz2,tz);
2632 fjx3 = _mm_add_pd(fjx3,tx);
2633 fjy3 = _mm_add_pd(fjy3,ty);
2634 fjz3 = _mm_add_pd(fjz3,tz);
2638 /**************************
2639 * CALCULATE INTERACTIONS *
2640 **************************/
2642 if (gmx_mm_any_lt(rsq31,rcutoff2))
2645 r31 = _mm_mul_pd(rsq31,rinv31);
2647 /* EWALD ELECTROSTATICS */
2649 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2650 ewrt = _mm_mul_pd(r31,ewtabscale);
2651 ewitab = _mm_cvttpd_epi32(ewrt);
2652 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2653 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2654 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2655 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2657 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2661 fscal = _mm_and_pd(fscal,cutoff_mask);
2663 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2665 /* Calculate temporary vectorial force */
2666 tx = _mm_mul_pd(fscal,dx31);
2667 ty = _mm_mul_pd(fscal,dy31);
2668 tz = _mm_mul_pd(fscal,dz31);
2670 /* Update vectorial force */
2671 fix3 = _mm_add_pd(fix3,tx);
2672 fiy3 = _mm_add_pd(fiy3,ty);
2673 fiz3 = _mm_add_pd(fiz3,tz);
2675 fjx1 = _mm_add_pd(fjx1,tx);
2676 fjy1 = _mm_add_pd(fjy1,ty);
2677 fjz1 = _mm_add_pd(fjz1,tz);
2681 /**************************
2682 * CALCULATE INTERACTIONS *
2683 **************************/
2685 if (gmx_mm_any_lt(rsq32,rcutoff2))
2688 r32 = _mm_mul_pd(rsq32,rinv32);
2690 /* EWALD ELECTROSTATICS */
2692 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2693 ewrt = _mm_mul_pd(r32,ewtabscale);
2694 ewitab = _mm_cvttpd_epi32(ewrt);
2695 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2696 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2697 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2698 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2700 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2704 fscal = _mm_and_pd(fscal,cutoff_mask);
2706 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2708 /* Calculate temporary vectorial force */
2709 tx = _mm_mul_pd(fscal,dx32);
2710 ty = _mm_mul_pd(fscal,dy32);
2711 tz = _mm_mul_pd(fscal,dz32);
2713 /* Update vectorial force */
2714 fix3 = _mm_add_pd(fix3,tx);
2715 fiy3 = _mm_add_pd(fiy3,ty);
2716 fiz3 = _mm_add_pd(fiz3,tz);
2718 fjx2 = _mm_add_pd(fjx2,tx);
2719 fjy2 = _mm_add_pd(fjy2,ty);
2720 fjz2 = _mm_add_pd(fjz2,tz);
2724 /**************************
2725 * CALCULATE INTERACTIONS *
2726 **************************/
2728 if (gmx_mm_any_lt(rsq33,rcutoff2))
2731 r33 = _mm_mul_pd(rsq33,rinv33);
2733 /* EWALD ELECTROSTATICS */
2735 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2736 ewrt = _mm_mul_pd(r33,ewtabscale);
2737 ewitab = _mm_cvttpd_epi32(ewrt);
2738 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2739 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2740 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2741 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2743 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2747 fscal = _mm_and_pd(fscal,cutoff_mask);
2749 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2751 /* Calculate temporary vectorial force */
2752 tx = _mm_mul_pd(fscal,dx33);
2753 ty = _mm_mul_pd(fscal,dy33);
2754 tz = _mm_mul_pd(fscal,dz33);
2756 /* Update vectorial force */
2757 fix3 = _mm_add_pd(fix3,tx);
2758 fiy3 = _mm_add_pd(fiy3,ty);
2759 fiz3 = _mm_add_pd(fiz3,tz);
2761 fjx3 = _mm_add_pd(fjx3,tx);
2762 fjy3 = _mm_add_pd(fjy3,ty);
2763 fjz3 = _mm_add_pd(fjz3,tz);
2767 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2769 /* Inner loop uses 403 flops */
2772 /* End of innermost loop */
2774 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2775 f+i_coord_offset,fshift+i_shift_offset);
2777 /* Increment number of inner iterations */
2778 inneriter += j_index_end - j_index_start;
2780 /* Outer loop uses 24 flops */
2783 /* Increment number of outer iterations */
2786 /* Update outer/inner flops */
2788 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*403);