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Removed simple.h from nb_kernel_sse2_XX
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_double / nb_kernel_ElecEw_VdwCSTab_GeomW4W4_sse2_double.c
blobde127b07ca0e3e993dcb20b58c3adab426faea5c
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35 /*
36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
37 */
38 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/legacyheaders/nrnb.h"
47
48 #include "gromacs/simd/math_x86_sse2_double.h"
49 #include "kernelutil_x86_sse2_double.h"
50
51 /*
52 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_sse2_double
53 * Electrostatics interaction: Ewald
54 * VdW interaction: CubicSplineTable
55 * Geometry: Water4-Water4
56 * Calculate force/pot: PotentialAndForce
57 */
58 void
59 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_sse2_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
67 {
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 */
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int jnrA,jnrB;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real rcutoff_scalar;
79 real *shiftvec,*fshift,*x,*f;
80 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 int vdwioffset0;
82 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 int vdwioffset1;
84 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 int vdwioffset2;
86 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 int vdwioffset3;
88 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
89 int vdwjidx0A,vdwjidx0B;
90 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 int vdwjidx1A,vdwjidx1B;
92 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B;
94 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 int vdwjidx3A,vdwjidx3B;
96 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
97 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
101 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
104 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
105 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
106 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
107 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
108 real *charge;
109 int nvdwtype;
110 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
111 int *vdwtype;
112 real *vdwparam;
113 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
114 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
115 __m128i vfitab;
116 __m128i ifour = _mm_set1_epi32(4);
117 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
118 real *vftab;
119 __m128i ewitab;
120 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
121 real *ewtab;
122 __m128d dummy_mask,cutoff_mask;
123 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
124 __m128d one = _mm_set1_pd(1.0);
125 __m128d two = _mm_set1_pd(2.0);
126 x = xx[0];
127 f = ff[0];
128
129 nri = nlist->nri;
130 iinr = nlist->iinr;
131 jindex = nlist->jindex;
132 jjnr = nlist->jjnr;
133 shiftidx = nlist->shift;
134 gid = nlist->gid;
135 shiftvec = fr->shift_vec[0];
136 fshift = fr->fshift[0];
137 facel = _mm_set1_pd(fr->epsfac);
138 charge = mdatoms->chargeA;
139 nvdwtype = fr->ntype;
140 vdwparam = fr->nbfp;
141 vdwtype = mdatoms->typeA;
142
143 vftab = kernel_data->table_vdw->data;
144 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
145
146 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
147 ewtab = fr->ic->tabq_coul_FDV0;
148 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
149 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
150
151 /* Setup water-specific parameters */
152 inr = nlist->iinr[0];
153 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
154 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
155 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
156 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
157
158 jq1 = _mm_set1_pd(charge[inr+1]);
159 jq2 = _mm_set1_pd(charge[inr+2]);
160 jq3 = _mm_set1_pd(charge[inr+3]);
161 vdwjidx0A = 2*vdwtype[inr+0];
162 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
163 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
164 qq11 = _mm_mul_pd(iq1,jq1);
165 qq12 = _mm_mul_pd(iq1,jq2);
166 qq13 = _mm_mul_pd(iq1,jq3);
167 qq21 = _mm_mul_pd(iq2,jq1);
168 qq22 = _mm_mul_pd(iq2,jq2);
169 qq23 = _mm_mul_pd(iq2,jq3);
170 qq31 = _mm_mul_pd(iq3,jq1);
171 qq32 = _mm_mul_pd(iq3,jq2);
172 qq33 = _mm_mul_pd(iq3,jq3);
173
174 /* Avoid stupid compiler warnings */
175 jnrA = jnrB = 0;
176 j_coord_offsetA = 0;
177 j_coord_offsetB = 0;
178
179 outeriter = 0;
180 inneriter = 0;
181
182 /* Start outer loop over neighborlists */
183 for(iidx=0; iidx<nri; iidx++)
184 {
185 /* Load shift vector for this list */
186 i_shift_offset = DIM*shiftidx[iidx];
187
188 /* Load limits for loop over neighbors */
189 j_index_start = jindex[iidx];
190 j_index_end = jindex[iidx+1];
191
192 /* Get outer coordinate index */
193 inr = iinr[iidx];
194 i_coord_offset = DIM*inr;
195
196 /* Load i particle coords and add shift vector */
197 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
198 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
199
200 fix0 = _mm_setzero_pd();
201 fiy0 = _mm_setzero_pd();
202 fiz0 = _mm_setzero_pd();
203 fix1 = _mm_setzero_pd();
204 fiy1 = _mm_setzero_pd();
205 fiz1 = _mm_setzero_pd();
206 fix2 = _mm_setzero_pd();
207 fiy2 = _mm_setzero_pd();
208 fiz2 = _mm_setzero_pd();
209 fix3 = _mm_setzero_pd();
210 fiy3 = _mm_setzero_pd();
211 fiz3 = _mm_setzero_pd();
212
213 /* Reset potential sums */
214 velecsum = _mm_setzero_pd();
215 vvdwsum = _mm_setzero_pd();
216
217 /* Start inner kernel loop */
218 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
219 {
220
221 /* Get j neighbor index, and coordinate index */
222 jnrA = jjnr[jidx];
223 jnrB = jjnr[jidx+1];
224 j_coord_offsetA = DIM*jnrA;
225 j_coord_offsetB = DIM*jnrB;
226
227 /* load j atom coordinates */
228 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
229 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
230 &jy2,&jz2,&jx3,&jy3,&jz3);
231
232 /* Calculate displacement vector */
233 dx00 = _mm_sub_pd(ix0,jx0);
234 dy00 = _mm_sub_pd(iy0,jy0);
235 dz00 = _mm_sub_pd(iz0,jz0);
236 dx11 = _mm_sub_pd(ix1,jx1);
237 dy11 = _mm_sub_pd(iy1,jy1);
238 dz11 = _mm_sub_pd(iz1,jz1);
239 dx12 = _mm_sub_pd(ix1,jx2);
240 dy12 = _mm_sub_pd(iy1,jy2);
241 dz12 = _mm_sub_pd(iz1,jz2);
242 dx13 = _mm_sub_pd(ix1,jx3);
243 dy13 = _mm_sub_pd(iy1,jy3);
244 dz13 = _mm_sub_pd(iz1,jz3);
245 dx21 = _mm_sub_pd(ix2,jx1);
246 dy21 = _mm_sub_pd(iy2,jy1);
247 dz21 = _mm_sub_pd(iz2,jz1);
248 dx22 = _mm_sub_pd(ix2,jx2);
249 dy22 = _mm_sub_pd(iy2,jy2);
250 dz22 = _mm_sub_pd(iz2,jz2);
251 dx23 = _mm_sub_pd(ix2,jx3);
252 dy23 = _mm_sub_pd(iy2,jy3);
253 dz23 = _mm_sub_pd(iz2,jz3);
254 dx31 = _mm_sub_pd(ix3,jx1);
255 dy31 = _mm_sub_pd(iy3,jy1);
256 dz31 = _mm_sub_pd(iz3,jz1);
257 dx32 = _mm_sub_pd(ix3,jx2);
258 dy32 = _mm_sub_pd(iy3,jy2);
259 dz32 = _mm_sub_pd(iz3,jz2);
260 dx33 = _mm_sub_pd(ix3,jx3);
261 dy33 = _mm_sub_pd(iy3,jy3);
262 dz33 = _mm_sub_pd(iz3,jz3);
263
264 /* Calculate squared distance and things based on it */
265 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
266 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
267 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
268 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
269 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
270 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
271 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
272 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
273 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
274 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
275
276 rinv00 = gmx_mm_invsqrt_pd(rsq00);
277 rinv11 = gmx_mm_invsqrt_pd(rsq11);
278 rinv12 = gmx_mm_invsqrt_pd(rsq12);
279 rinv13 = gmx_mm_invsqrt_pd(rsq13);
280 rinv21 = gmx_mm_invsqrt_pd(rsq21);
281 rinv22 = gmx_mm_invsqrt_pd(rsq22);
282 rinv23 = gmx_mm_invsqrt_pd(rsq23);
283 rinv31 = gmx_mm_invsqrt_pd(rsq31);
284 rinv32 = gmx_mm_invsqrt_pd(rsq32);
285 rinv33 = gmx_mm_invsqrt_pd(rsq33);
286
287 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
288 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
289 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
290 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
291 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
292 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
293 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
294 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
295 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
296
297 fjx0 = _mm_setzero_pd();
298 fjy0 = _mm_setzero_pd();
299 fjz0 = _mm_setzero_pd();
300 fjx1 = _mm_setzero_pd();
301 fjy1 = _mm_setzero_pd();
302 fjz1 = _mm_setzero_pd();
303 fjx2 = _mm_setzero_pd();
304 fjy2 = _mm_setzero_pd();
305 fjz2 = _mm_setzero_pd();
306 fjx3 = _mm_setzero_pd();
307 fjy3 = _mm_setzero_pd();
308 fjz3 = _mm_setzero_pd();
309
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
313
314 r00 = _mm_mul_pd(rsq00,rinv00);
315
316 /* Calculate table index by multiplying r with table scale and truncate to integer */
317 rt = _mm_mul_pd(r00,vftabscale);
318 vfitab = _mm_cvttpd_epi32(rt);
319 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
320 vfitab = _mm_slli_epi32(vfitab,3);
321
322 /* CUBIC SPLINE TABLE DISPERSION */
323 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
324 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
325 GMX_MM_TRANSPOSE2_PD(Y,F);
326 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
327 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
328 GMX_MM_TRANSPOSE2_PD(G,H);
329 Heps = _mm_mul_pd(vfeps,H);
330 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
331 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
332 vvdw6 = _mm_mul_pd(c6_00,VV);
333 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
334 fvdw6 = _mm_mul_pd(c6_00,FF);
335
336 /* CUBIC SPLINE TABLE REPULSION */
337 vfitab = _mm_add_epi32(vfitab,ifour);
338 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
339 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
340 GMX_MM_TRANSPOSE2_PD(Y,F);
341 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
342 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
343 GMX_MM_TRANSPOSE2_PD(G,H);
344 Heps = _mm_mul_pd(vfeps,H);
345 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
346 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
347 vvdw12 = _mm_mul_pd(c12_00,VV);
348 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
349 fvdw12 = _mm_mul_pd(c12_00,FF);
350 vvdw = _mm_add_pd(vvdw12,vvdw6);
351 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
352
353 /* Update potential sum for this i atom from the interaction with this j atom. */
354 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
355
356 fscal = fvdw;
357
358 /* Calculate temporary vectorial force */
359 tx = _mm_mul_pd(fscal,dx00);
360 ty = _mm_mul_pd(fscal,dy00);
361 tz = _mm_mul_pd(fscal,dz00);
362
363 /* Update vectorial force */
364 fix0 = _mm_add_pd(fix0,tx);
365 fiy0 = _mm_add_pd(fiy0,ty);
366 fiz0 = _mm_add_pd(fiz0,tz);
367
368 fjx0 = _mm_add_pd(fjx0,tx);
369 fjy0 = _mm_add_pd(fjy0,ty);
370 fjz0 = _mm_add_pd(fjz0,tz);
371
372 /**************************
373 * CALCULATE INTERACTIONS *
374 **************************/
375
376 r11 = _mm_mul_pd(rsq11,rinv11);
377
378 /* EWALD ELECTROSTATICS */
379
380 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
381 ewrt = _mm_mul_pd(r11,ewtabscale);
382 ewitab = _mm_cvttpd_epi32(ewrt);
383 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
384 ewitab = _mm_slli_epi32(ewitab,2);
385 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
386 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
387 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
388 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
389 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
390 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
391 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
392 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
393 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
394 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
395
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velecsum = _mm_add_pd(velecsum,velec);
398
399 fscal = felec;
400
401 /* Calculate temporary vectorial force */
402 tx = _mm_mul_pd(fscal,dx11);
403 ty = _mm_mul_pd(fscal,dy11);
404 tz = _mm_mul_pd(fscal,dz11);
405
406 /* Update vectorial force */
407 fix1 = _mm_add_pd(fix1,tx);
408 fiy1 = _mm_add_pd(fiy1,ty);
409 fiz1 = _mm_add_pd(fiz1,tz);
410
411 fjx1 = _mm_add_pd(fjx1,tx);
412 fjy1 = _mm_add_pd(fjy1,ty);
413 fjz1 = _mm_add_pd(fjz1,tz);
414
415 /**************************
416 * CALCULATE INTERACTIONS *
417 **************************/
418
419 r12 = _mm_mul_pd(rsq12,rinv12);
420
421 /* EWALD ELECTROSTATICS */
422
423 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
424 ewrt = _mm_mul_pd(r12,ewtabscale);
425 ewitab = _mm_cvttpd_epi32(ewrt);
426 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
427 ewitab = _mm_slli_epi32(ewitab,2);
428 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
429 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
430 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
431 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
432 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
433 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
434 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
435 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
436 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
437 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
438
439 /* Update potential sum for this i atom from the interaction with this j atom. */
440 velecsum = _mm_add_pd(velecsum,velec);
441
442 fscal = felec;
443
444 /* Calculate temporary vectorial force */
445 tx = _mm_mul_pd(fscal,dx12);
446 ty = _mm_mul_pd(fscal,dy12);
447 tz = _mm_mul_pd(fscal,dz12);
448
449 /* Update vectorial force */
450 fix1 = _mm_add_pd(fix1,tx);
451 fiy1 = _mm_add_pd(fiy1,ty);
452 fiz1 = _mm_add_pd(fiz1,tz);
453
454 fjx2 = _mm_add_pd(fjx2,tx);
455 fjy2 = _mm_add_pd(fjy2,ty);
456 fjz2 = _mm_add_pd(fjz2,tz);
457
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
461
462 r13 = _mm_mul_pd(rsq13,rinv13);
463
464 /* EWALD ELECTROSTATICS */
465
466 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
467 ewrt = _mm_mul_pd(r13,ewtabscale);
468 ewitab = _mm_cvttpd_epi32(ewrt);
469 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
470 ewitab = _mm_slli_epi32(ewitab,2);
471 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
472 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
473 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
474 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
475 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
476 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
477 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
478 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
479 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
480 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
481
482 /* Update potential sum for this i atom from the interaction with this j atom. */
483 velecsum = _mm_add_pd(velecsum,velec);
484
485 fscal = felec;
486
487 /* Calculate temporary vectorial force */
488 tx = _mm_mul_pd(fscal,dx13);
489 ty = _mm_mul_pd(fscal,dy13);
490 tz = _mm_mul_pd(fscal,dz13);
491
492 /* Update vectorial force */
493 fix1 = _mm_add_pd(fix1,tx);
494 fiy1 = _mm_add_pd(fiy1,ty);
495 fiz1 = _mm_add_pd(fiz1,tz);
496
497 fjx3 = _mm_add_pd(fjx3,tx);
498 fjy3 = _mm_add_pd(fjy3,ty);
499 fjz3 = _mm_add_pd(fjz3,tz);
500
501 /**************************
502 * CALCULATE INTERACTIONS *
503 **************************/
504
505 r21 = _mm_mul_pd(rsq21,rinv21);
506
507 /* EWALD ELECTROSTATICS */
508
509 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
510 ewrt = _mm_mul_pd(r21,ewtabscale);
511 ewitab = _mm_cvttpd_epi32(ewrt);
512 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
513 ewitab = _mm_slli_epi32(ewitab,2);
514 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
515 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
516 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
517 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
518 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
519 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
520 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
521 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
522 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
523 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
524
525 /* Update potential sum for this i atom from the interaction with this j atom. */
526 velecsum = _mm_add_pd(velecsum,velec);
527
528 fscal = felec;
529
530 /* Calculate temporary vectorial force */
531 tx = _mm_mul_pd(fscal,dx21);
532 ty = _mm_mul_pd(fscal,dy21);
533 tz = _mm_mul_pd(fscal,dz21);
534
535 /* Update vectorial force */
536 fix2 = _mm_add_pd(fix2,tx);
537 fiy2 = _mm_add_pd(fiy2,ty);
538 fiz2 = _mm_add_pd(fiz2,tz);
539
540 fjx1 = _mm_add_pd(fjx1,tx);
541 fjy1 = _mm_add_pd(fjy1,ty);
542 fjz1 = _mm_add_pd(fjz1,tz);
543
544 /**************************
545 * CALCULATE INTERACTIONS *
546 **************************/
547
548 r22 = _mm_mul_pd(rsq22,rinv22);
549
550 /* EWALD ELECTROSTATICS */
551
552 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
553 ewrt = _mm_mul_pd(r22,ewtabscale);
554 ewitab = _mm_cvttpd_epi32(ewrt);
555 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
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(qq22,_mm_sub_pd(rinv22,velec));
566 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
567
568 /* Update potential sum for this i atom from the interaction with this j atom. */
569 velecsum = _mm_add_pd(velecsum,velec);
570
571 fscal = felec;
572
573 /* Calculate temporary vectorial force */
574 tx = _mm_mul_pd(fscal,dx22);
575 ty = _mm_mul_pd(fscal,dy22);
576 tz = _mm_mul_pd(fscal,dz22);
577
578 /* Update vectorial force */
579 fix2 = _mm_add_pd(fix2,tx);
580 fiy2 = _mm_add_pd(fiy2,ty);
581 fiz2 = _mm_add_pd(fiz2,tz);
582
583 fjx2 = _mm_add_pd(fjx2,tx);
584 fjy2 = _mm_add_pd(fjy2,ty);
585 fjz2 = _mm_add_pd(fjz2,tz);
586
587 /**************************
588 * CALCULATE INTERACTIONS *
589 **************************/
590
591 r23 = _mm_mul_pd(rsq23,rinv23);
592
593 /* EWALD ELECTROSTATICS */
594
595 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
596 ewrt = _mm_mul_pd(r23,ewtabscale);
597 ewitab = _mm_cvttpd_epi32(ewrt);
598 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
599 ewitab = _mm_slli_epi32(ewitab,2);
600 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
601 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
602 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
603 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
604 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
605 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
606 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
607 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
608 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
609 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
610
611 /* Update potential sum for this i atom from the interaction with this j atom. */
612 velecsum = _mm_add_pd(velecsum,velec);
613
614 fscal = felec;
615
616 /* Calculate temporary vectorial force */
617 tx = _mm_mul_pd(fscal,dx23);
618 ty = _mm_mul_pd(fscal,dy23);
619 tz = _mm_mul_pd(fscal,dz23);
620
621 /* Update vectorial force */
622 fix2 = _mm_add_pd(fix2,tx);
623 fiy2 = _mm_add_pd(fiy2,ty);
624 fiz2 = _mm_add_pd(fiz2,tz);
625
626 fjx3 = _mm_add_pd(fjx3,tx);
627 fjy3 = _mm_add_pd(fjy3,ty);
628 fjz3 = _mm_add_pd(fjz3,tz);
629
630 /**************************
631 * CALCULATE INTERACTIONS *
632 **************************/
633
634 r31 = _mm_mul_pd(rsq31,rinv31);
635
636 /* EWALD ELECTROSTATICS */
637
638 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
639 ewrt = _mm_mul_pd(r31,ewtabscale);
640 ewitab = _mm_cvttpd_epi32(ewrt);
641 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
642 ewitab = _mm_slli_epi32(ewitab,2);
643 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
644 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
645 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
646 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
647 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
648 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
649 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
650 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
651 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
652 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
653
654 /* Update potential sum for this i atom from the interaction with this j atom. */
655 velecsum = _mm_add_pd(velecsum,velec);
656
657 fscal = felec;
658
659 /* Calculate temporary vectorial force */
660 tx = _mm_mul_pd(fscal,dx31);
661 ty = _mm_mul_pd(fscal,dy31);
662 tz = _mm_mul_pd(fscal,dz31);
663
664 /* Update vectorial force */
665 fix3 = _mm_add_pd(fix3,tx);
666 fiy3 = _mm_add_pd(fiy3,ty);
667 fiz3 = _mm_add_pd(fiz3,tz);
668
669 fjx1 = _mm_add_pd(fjx1,tx);
670 fjy1 = _mm_add_pd(fjy1,ty);
671 fjz1 = _mm_add_pd(fjz1,tz);
672
673 /**************************
674 * CALCULATE INTERACTIONS *
675 **************************/
676
677 r32 = _mm_mul_pd(rsq32,rinv32);
678
679 /* EWALD ELECTROSTATICS */
680
681 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
682 ewrt = _mm_mul_pd(r32,ewtabscale);
683 ewitab = _mm_cvttpd_epi32(ewrt);
684 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
685 ewitab = _mm_slli_epi32(ewitab,2);
686 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
687 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
688 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
689 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
690 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
691 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
692 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
693 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
694 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
695 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
696
697 /* Update potential sum for this i atom from the interaction with this j atom. */
698 velecsum = _mm_add_pd(velecsum,velec);
699
700 fscal = felec;
701
702 /* Calculate temporary vectorial force */
703 tx = _mm_mul_pd(fscal,dx32);
704 ty = _mm_mul_pd(fscal,dy32);
705 tz = _mm_mul_pd(fscal,dz32);
706
707 /* Update vectorial force */
708 fix3 = _mm_add_pd(fix3,tx);
709 fiy3 = _mm_add_pd(fiy3,ty);
710 fiz3 = _mm_add_pd(fiz3,tz);
711
712 fjx2 = _mm_add_pd(fjx2,tx);
713 fjy2 = _mm_add_pd(fjy2,ty);
714 fjz2 = _mm_add_pd(fjz2,tz);
715
716 /**************************
717 * CALCULATE INTERACTIONS *
718 **************************/
719
720 r33 = _mm_mul_pd(rsq33,rinv33);
721
722 /* EWALD ELECTROSTATICS */
723
724 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
725 ewrt = _mm_mul_pd(r33,ewtabscale);
726 ewitab = _mm_cvttpd_epi32(ewrt);
727 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
728 ewitab = _mm_slli_epi32(ewitab,2);
729 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
730 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
731 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
732 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
733 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
734 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
735 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
736 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
737 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
738 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
739
740 /* Update potential sum for this i atom from the interaction with this j atom. */
741 velecsum = _mm_add_pd(velecsum,velec);
742
743 fscal = felec;
744
745 /* Calculate temporary vectorial force */
746 tx = _mm_mul_pd(fscal,dx33);
747 ty = _mm_mul_pd(fscal,dy33);
748 tz = _mm_mul_pd(fscal,dz33);
749
750 /* Update vectorial force */
751 fix3 = _mm_add_pd(fix3,tx);
752 fiy3 = _mm_add_pd(fiy3,ty);
753 fiz3 = _mm_add_pd(fiz3,tz);
754
755 fjx3 = _mm_add_pd(fjx3,tx);
756 fjy3 = _mm_add_pd(fjy3,ty);
757 fjz3 = _mm_add_pd(fjz3,tz);
758
759 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);
760
761 /* Inner loop uses 428 flops */
762 }
763
764 if(jidx<j_index_end)
765 {
766
767 jnrA = jjnr[jidx];
768 j_coord_offsetA = DIM*jnrA;
769
770 /* load j atom coordinates */
771 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
772 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
773 &jy2,&jz2,&jx3,&jy3,&jz3);
774
775 /* Calculate displacement vector */
776 dx00 = _mm_sub_pd(ix0,jx0);
777 dy00 = _mm_sub_pd(iy0,jy0);
778 dz00 = _mm_sub_pd(iz0,jz0);
779 dx11 = _mm_sub_pd(ix1,jx1);
780 dy11 = _mm_sub_pd(iy1,jy1);
781 dz11 = _mm_sub_pd(iz1,jz1);
782 dx12 = _mm_sub_pd(ix1,jx2);
783 dy12 = _mm_sub_pd(iy1,jy2);
784 dz12 = _mm_sub_pd(iz1,jz2);
785 dx13 = _mm_sub_pd(ix1,jx3);
786 dy13 = _mm_sub_pd(iy1,jy3);
787 dz13 = _mm_sub_pd(iz1,jz3);
788 dx21 = _mm_sub_pd(ix2,jx1);
789 dy21 = _mm_sub_pd(iy2,jy1);
790 dz21 = _mm_sub_pd(iz2,jz1);
791 dx22 = _mm_sub_pd(ix2,jx2);
792 dy22 = _mm_sub_pd(iy2,jy2);
793 dz22 = _mm_sub_pd(iz2,jz2);
794 dx23 = _mm_sub_pd(ix2,jx3);
795 dy23 = _mm_sub_pd(iy2,jy3);
796 dz23 = _mm_sub_pd(iz2,jz3);
797 dx31 = _mm_sub_pd(ix3,jx1);
798 dy31 = _mm_sub_pd(iy3,jy1);
799 dz31 = _mm_sub_pd(iz3,jz1);
800 dx32 = _mm_sub_pd(ix3,jx2);
801 dy32 = _mm_sub_pd(iy3,jy2);
802 dz32 = _mm_sub_pd(iz3,jz2);
803 dx33 = _mm_sub_pd(ix3,jx3);
804 dy33 = _mm_sub_pd(iy3,jy3);
805 dz33 = _mm_sub_pd(iz3,jz3);
806
807 /* Calculate squared distance and things based on it */
808 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
809 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
810 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
811 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
812 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
813 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
814 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
815 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
816 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
817 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
818
819 rinv00 = gmx_mm_invsqrt_pd(rsq00);
820 rinv11 = gmx_mm_invsqrt_pd(rsq11);
821 rinv12 = gmx_mm_invsqrt_pd(rsq12);
822 rinv13 = gmx_mm_invsqrt_pd(rsq13);
823 rinv21 = gmx_mm_invsqrt_pd(rsq21);
824 rinv22 = gmx_mm_invsqrt_pd(rsq22);
825 rinv23 = gmx_mm_invsqrt_pd(rsq23);
826 rinv31 = gmx_mm_invsqrt_pd(rsq31);
827 rinv32 = gmx_mm_invsqrt_pd(rsq32);
828 rinv33 = gmx_mm_invsqrt_pd(rsq33);
829
830 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
831 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
832 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
833 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
834 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
835 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
836 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
837 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
838 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
839
840 fjx0 = _mm_setzero_pd();
841 fjy0 = _mm_setzero_pd();
842 fjz0 = _mm_setzero_pd();
843 fjx1 = _mm_setzero_pd();
844 fjy1 = _mm_setzero_pd();
845 fjz1 = _mm_setzero_pd();
846 fjx2 = _mm_setzero_pd();
847 fjy2 = _mm_setzero_pd();
848 fjz2 = _mm_setzero_pd();
849 fjx3 = _mm_setzero_pd();
850 fjy3 = _mm_setzero_pd();
851 fjz3 = _mm_setzero_pd();
852
853 /**************************
854 * CALCULATE INTERACTIONS *
855 **************************/
856
857 r00 = _mm_mul_pd(rsq00,rinv00);
858
859 /* Calculate table index by multiplying r with table scale and truncate to integer */
860 rt = _mm_mul_pd(r00,vftabscale);
861 vfitab = _mm_cvttpd_epi32(rt);
862 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
863 vfitab = _mm_slli_epi32(vfitab,3);
864
865 /* CUBIC SPLINE TABLE DISPERSION */
866 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
867 F = _mm_setzero_pd();
868 GMX_MM_TRANSPOSE2_PD(Y,F);
869 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
870 H = _mm_setzero_pd();
871 GMX_MM_TRANSPOSE2_PD(G,H);
872 Heps = _mm_mul_pd(vfeps,H);
873 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
874 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
875 vvdw6 = _mm_mul_pd(c6_00,VV);
876 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
877 fvdw6 = _mm_mul_pd(c6_00,FF);
878
879 /* CUBIC SPLINE TABLE REPULSION */
880 vfitab = _mm_add_epi32(vfitab,ifour);
881 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
882 F = _mm_setzero_pd();
883 GMX_MM_TRANSPOSE2_PD(Y,F);
884 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
885 H = _mm_setzero_pd();
886 GMX_MM_TRANSPOSE2_PD(G,H);
887 Heps = _mm_mul_pd(vfeps,H);
888 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
889 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
890 vvdw12 = _mm_mul_pd(c12_00,VV);
891 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
892 fvdw12 = _mm_mul_pd(c12_00,FF);
893 vvdw = _mm_add_pd(vvdw12,vvdw6);
894 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
895
896 /* Update potential sum for this i atom from the interaction with this j atom. */
897 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
898 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
899
900 fscal = fvdw;
901
902 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
903
904 /* Calculate temporary vectorial force */
905 tx = _mm_mul_pd(fscal,dx00);
906 ty = _mm_mul_pd(fscal,dy00);
907 tz = _mm_mul_pd(fscal,dz00);
908
909 /* Update vectorial force */
910 fix0 = _mm_add_pd(fix0,tx);
911 fiy0 = _mm_add_pd(fiy0,ty);
912 fiz0 = _mm_add_pd(fiz0,tz);
913
914 fjx0 = _mm_add_pd(fjx0,tx);
915 fjy0 = _mm_add_pd(fjy0,ty);
916 fjz0 = _mm_add_pd(fjz0,tz);
917
918 /**************************
919 * CALCULATE INTERACTIONS *
920 **************************/
921
922 r11 = _mm_mul_pd(rsq11,rinv11);
923
924 /* EWALD ELECTROSTATICS */
925
926 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
927 ewrt = _mm_mul_pd(r11,ewtabscale);
928 ewitab = _mm_cvttpd_epi32(ewrt);
929 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
930 ewitab = _mm_slli_epi32(ewitab,2);
931 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
932 ewtabD = _mm_setzero_pd();
933 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
934 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
935 ewtabFn = _mm_setzero_pd();
936 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
937 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
938 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
939 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
940 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
941
942 /* Update potential sum for this i atom from the interaction with this j atom. */
943 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
944 velecsum = _mm_add_pd(velecsum,velec);
945
946 fscal = felec;
947
948 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
949
950 /* Calculate temporary vectorial force */
951 tx = _mm_mul_pd(fscal,dx11);
952 ty = _mm_mul_pd(fscal,dy11);
953 tz = _mm_mul_pd(fscal,dz11);
954
955 /* Update vectorial force */
956 fix1 = _mm_add_pd(fix1,tx);
957 fiy1 = _mm_add_pd(fiy1,ty);
958 fiz1 = _mm_add_pd(fiz1,tz);
959
960 fjx1 = _mm_add_pd(fjx1,tx);
961 fjy1 = _mm_add_pd(fjy1,ty);
962 fjz1 = _mm_add_pd(fjz1,tz);
963
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
967
968 r12 = _mm_mul_pd(rsq12,rinv12);
969
970 /* EWALD ELECTROSTATICS */
971
972 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
973 ewrt = _mm_mul_pd(r12,ewtabscale);
974 ewitab = _mm_cvttpd_epi32(ewrt);
975 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
976 ewitab = _mm_slli_epi32(ewitab,2);
977 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
978 ewtabD = _mm_setzero_pd();
979 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
980 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
981 ewtabFn = _mm_setzero_pd();
982 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
983 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
984 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
985 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
986 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
987
988 /* Update potential sum for this i atom from the interaction with this j atom. */
989 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
990 velecsum = _mm_add_pd(velecsum,velec);
991
992 fscal = felec;
993
994 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
995
996 /* Calculate temporary vectorial force */
997 tx = _mm_mul_pd(fscal,dx12);
998 ty = _mm_mul_pd(fscal,dy12);
999 tz = _mm_mul_pd(fscal,dz12);
1000
1001 /* Update vectorial force */
1002 fix1 = _mm_add_pd(fix1,tx);
1003 fiy1 = _mm_add_pd(fiy1,ty);
1004 fiz1 = _mm_add_pd(fiz1,tz);
1005
1006 fjx2 = _mm_add_pd(fjx2,tx);
1007 fjy2 = _mm_add_pd(fjy2,ty);
1008 fjz2 = _mm_add_pd(fjz2,tz);
1009
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1013
1014 r13 = _mm_mul_pd(rsq13,rinv13);
1015
1016 /* EWALD ELECTROSTATICS */
1017
1018 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1019 ewrt = _mm_mul_pd(r13,ewtabscale);
1020 ewitab = _mm_cvttpd_epi32(ewrt);
1021 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
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(qq13,_mm_sub_pd(rinv13,velec));
1032 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1033
1034 /* Update potential sum for this i atom from the interaction with this j atom. */
1035 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1036 velecsum = _mm_add_pd(velecsum,velec);
1037
1038 fscal = felec;
1039
1040 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1041
1042 /* Calculate temporary vectorial force */
1043 tx = _mm_mul_pd(fscal,dx13);
1044 ty = _mm_mul_pd(fscal,dy13);
1045 tz = _mm_mul_pd(fscal,dz13);
1046
1047 /* Update vectorial force */
1048 fix1 = _mm_add_pd(fix1,tx);
1049 fiy1 = _mm_add_pd(fiy1,ty);
1050 fiz1 = _mm_add_pd(fiz1,tz);
1051
1052 fjx3 = _mm_add_pd(fjx3,tx);
1053 fjy3 = _mm_add_pd(fjy3,ty);
1054 fjz3 = _mm_add_pd(fjz3,tz);
1055
1056 /**************************
1057 * CALCULATE INTERACTIONS *
1058 **************************/
1059
1060 r21 = _mm_mul_pd(rsq21,rinv21);
1061
1062 /* EWALD ELECTROSTATICS */
1063
1064 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1065 ewrt = _mm_mul_pd(r21,ewtabscale);
1066 ewitab = _mm_cvttpd_epi32(ewrt);
1067 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1068 ewitab = _mm_slli_epi32(ewitab,2);
1069 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1070 ewtabD = _mm_setzero_pd();
1071 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1072 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1073 ewtabFn = _mm_setzero_pd();
1074 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1075 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1076 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1077 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1078 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1079
1080 /* Update potential sum for this i atom from the interaction with this j atom. */
1081 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1082 velecsum = _mm_add_pd(velecsum,velec);
1083
1084 fscal = felec;
1085
1086 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1087
1088 /* Calculate temporary vectorial force */
1089 tx = _mm_mul_pd(fscal,dx21);
1090 ty = _mm_mul_pd(fscal,dy21);
1091 tz = _mm_mul_pd(fscal,dz21);
1092
1093 /* Update vectorial force */
1094 fix2 = _mm_add_pd(fix2,tx);
1095 fiy2 = _mm_add_pd(fiy2,ty);
1096 fiz2 = _mm_add_pd(fiz2,tz);
1097
1098 fjx1 = _mm_add_pd(fjx1,tx);
1099 fjy1 = _mm_add_pd(fjy1,ty);
1100 fjz1 = _mm_add_pd(fjz1,tz);
1101
1102 /**************************
1103 * CALCULATE INTERACTIONS *
1104 **************************/
1105
1106 r22 = _mm_mul_pd(rsq22,rinv22);
1107
1108 /* EWALD ELECTROSTATICS */
1109
1110 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1111 ewrt = _mm_mul_pd(r22,ewtabscale);
1112 ewitab = _mm_cvttpd_epi32(ewrt);
1113 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1114 ewitab = _mm_slli_epi32(ewitab,2);
1115 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1116 ewtabD = _mm_setzero_pd();
1117 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1118 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1119 ewtabFn = _mm_setzero_pd();
1120 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1121 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1122 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1123 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1124 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1125
1126 /* Update potential sum for this i atom from the interaction with this j atom. */
1127 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1128 velecsum = _mm_add_pd(velecsum,velec);
1129
1130 fscal = felec;
1131
1132 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1133
1134 /* Calculate temporary vectorial force */
1135 tx = _mm_mul_pd(fscal,dx22);
1136 ty = _mm_mul_pd(fscal,dy22);
1137 tz = _mm_mul_pd(fscal,dz22);
1138
1139 /* Update vectorial force */
1140 fix2 = _mm_add_pd(fix2,tx);
1141 fiy2 = _mm_add_pd(fiy2,ty);
1142 fiz2 = _mm_add_pd(fiz2,tz);
1143
1144 fjx2 = _mm_add_pd(fjx2,tx);
1145 fjy2 = _mm_add_pd(fjy2,ty);
1146 fjz2 = _mm_add_pd(fjz2,tz);
1147
1148 /**************************
1149 * CALCULATE INTERACTIONS *
1150 **************************/
1151
1152 r23 = _mm_mul_pd(rsq23,rinv23);
1153
1154 /* EWALD ELECTROSTATICS */
1155
1156 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1157 ewrt = _mm_mul_pd(r23,ewtabscale);
1158 ewitab = _mm_cvttpd_epi32(ewrt);
1159 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1160 ewitab = _mm_slli_epi32(ewitab,2);
1161 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1162 ewtabD = _mm_setzero_pd();
1163 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1164 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1165 ewtabFn = _mm_setzero_pd();
1166 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1167 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1168 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1169 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1170 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1171
1172 /* Update potential sum for this i atom from the interaction with this j atom. */
1173 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1174 velecsum = _mm_add_pd(velecsum,velec);
1175
1176 fscal = felec;
1177
1178 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1179
1180 /* Calculate temporary vectorial force */
1181 tx = _mm_mul_pd(fscal,dx23);
1182 ty = _mm_mul_pd(fscal,dy23);
1183 tz = _mm_mul_pd(fscal,dz23);
1184
1185 /* Update vectorial force */
1186 fix2 = _mm_add_pd(fix2,tx);
1187 fiy2 = _mm_add_pd(fiy2,ty);
1188 fiz2 = _mm_add_pd(fiz2,tz);
1189
1190 fjx3 = _mm_add_pd(fjx3,tx);
1191 fjy3 = _mm_add_pd(fjy3,ty);
1192 fjz3 = _mm_add_pd(fjz3,tz);
1193
1194 /**************************
1195 * CALCULATE INTERACTIONS *
1196 **************************/
1197
1198 r31 = _mm_mul_pd(rsq31,rinv31);
1199
1200 /* EWALD ELECTROSTATICS */
1201
1202 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1203 ewrt = _mm_mul_pd(r31,ewtabscale);
1204 ewitab = _mm_cvttpd_epi32(ewrt);
1205 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1206 ewitab = _mm_slli_epi32(ewitab,2);
1207 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1208 ewtabD = _mm_setzero_pd();
1209 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1210 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1211 ewtabFn = _mm_setzero_pd();
1212 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1213 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1214 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1215 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1216 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1217
1218 /* Update potential sum for this i atom from the interaction with this j atom. */
1219 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1220 velecsum = _mm_add_pd(velecsum,velec);
1221
1222 fscal = felec;
1223
1224 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1225
1226 /* Calculate temporary vectorial force */
1227 tx = _mm_mul_pd(fscal,dx31);
1228 ty = _mm_mul_pd(fscal,dy31);
1229 tz = _mm_mul_pd(fscal,dz31);
1230
1231 /* Update vectorial force */
1232 fix3 = _mm_add_pd(fix3,tx);
1233 fiy3 = _mm_add_pd(fiy3,ty);
1234 fiz3 = _mm_add_pd(fiz3,tz);
1235
1236 fjx1 = _mm_add_pd(fjx1,tx);
1237 fjy1 = _mm_add_pd(fjy1,ty);
1238 fjz1 = _mm_add_pd(fjz1,tz);
1239
1240 /**************************
1241 * CALCULATE INTERACTIONS *
1242 **************************/
1243
1244 r32 = _mm_mul_pd(rsq32,rinv32);
1245
1246 /* EWALD ELECTROSTATICS */
1247
1248 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1249 ewrt = _mm_mul_pd(r32,ewtabscale);
1250 ewitab = _mm_cvttpd_epi32(ewrt);
1251 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1252 ewitab = _mm_slli_epi32(ewitab,2);
1253 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1254 ewtabD = _mm_setzero_pd();
1255 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1256 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1257 ewtabFn = _mm_setzero_pd();
1258 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1259 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1260 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1261 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
1262 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1263
1264 /* Update potential sum for this i atom from the interaction with this j atom. */
1265 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1266 velecsum = _mm_add_pd(velecsum,velec);
1267
1268 fscal = felec;
1269
1270 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1271
1272 /* Calculate temporary vectorial force */
1273 tx = _mm_mul_pd(fscal,dx32);
1274 ty = _mm_mul_pd(fscal,dy32);
1275 tz = _mm_mul_pd(fscal,dz32);
1276
1277 /* Update vectorial force */
1278 fix3 = _mm_add_pd(fix3,tx);
1279 fiy3 = _mm_add_pd(fiy3,ty);
1280 fiz3 = _mm_add_pd(fiz3,tz);
1281
1282 fjx2 = _mm_add_pd(fjx2,tx);
1283 fjy2 = _mm_add_pd(fjy2,ty);
1284 fjz2 = _mm_add_pd(fjz2,tz);
1285
1286 /**************************
1287 * CALCULATE INTERACTIONS *
1288 **************************/
1289
1290 r33 = _mm_mul_pd(rsq33,rinv33);
1291
1292 /* EWALD ELECTROSTATICS */
1293
1294 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1295 ewrt = _mm_mul_pd(r33,ewtabscale);
1296 ewitab = _mm_cvttpd_epi32(ewrt);
1297 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1298 ewitab = _mm_slli_epi32(ewitab,2);
1299 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1300 ewtabD = _mm_setzero_pd();
1301 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1302 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1303 ewtabFn = _mm_setzero_pd();
1304 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1305 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1306 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1307 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1308 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1309
1310 /* Update potential sum for this i atom from the interaction with this j atom. */
1311 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1312 velecsum = _mm_add_pd(velecsum,velec);
1313
1314 fscal = felec;
1315
1316 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1317
1318 /* Calculate temporary vectorial force */
1319 tx = _mm_mul_pd(fscal,dx33);
1320 ty = _mm_mul_pd(fscal,dy33);
1321 tz = _mm_mul_pd(fscal,dz33);
1322
1323 /* Update vectorial force */
1324 fix3 = _mm_add_pd(fix3,tx);
1325 fiy3 = _mm_add_pd(fiy3,ty);
1326 fiz3 = _mm_add_pd(fiz3,tz);
1327
1328 fjx3 = _mm_add_pd(fjx3,tx);
1329 fjy3 = _mm_add_pd(fjy3,ty);
1330 fjz3 = _mm_add_pd(fjz3,tz);
1331
1332 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1333
1334 /* Inner loop uses 428 flops */
1335 }
1336
1337 /* End of innermost loop */
1338
1339 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1340 f+i_coord_offset,fshift+i_shift_offset);
1341
1342 ggid = gid[iidx];
1343 /* Update potential energies */
1344 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1345 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1346
1347 /* Increment number of inner iterations */
1348 inneriter += j_index_end - j_index_start;
1349
1350 /* Outer loop uses 26 flops */
1351 }
1352
1353 /* Increment number of outer iterations */
1354 outeriter += nri;
1355
1356 /* Update outer/inner flops */
1357
1358 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*428);
1359 }
1360 /*
1361 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_sse2_double
1362 * Electrostatics interaction: Ewald
1363 * VdW interaction: CubicSplineTable
1364 * Geometry: Water4-Water4
1365 * Calculate force/pot: Force
1366 */
1367 void
1368 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_sse2_double
1369 (t_nblist * gmx_restrict nlist,
1370 rvec * gmx_restrict xx,
1371 rvec * gmx_restrict ff,
1372 t_forcerec * gmx_restrict fr,
1373 t_mdatoms * gmx_restrict mdatoms,
1374 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1375 t_nrnb * gmx_restrict nrnb)
1376 {
1377 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1378 * just 0 for non-waters.
1379 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1380 * jnr indices corresponding to data put in the four positions in the SIMD register.
1381 */
1382 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1383 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1384 int jnrA,jnrB;
1385 int j_coord_offsetA,j_coord_offsetB;
1386 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1387 real rcutoff_scalar;
1388 real *shiftvec,*fshift,*x,*f;
1389 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1390 int vdwioffset0;
1391 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1392 int vdwioffset1;
1393 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1394 int vdwioffset2;
1395 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1396 int vdwioffset3;
1397 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1398 int vdwjidx0A,vdwjidx0B;
1399 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1400 int vdwjidx1A,vdwjidx1B;
1401 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1402 int vdwjidx2A,vdwjidx2B;
1403 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1404 int vdwjidx3A,vdwjidx3B;
1405 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1406 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1407 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1408 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1409 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1410 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1411 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1412 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1413 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1414 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1415 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1416 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1417 real *charge;
1418 int nvdwtype;
1419 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1420 int *vdwtype;
1421 real *vdwparam;
1422 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1423 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1424 __m128i vfitab;
1425 __m128i ifour = _mm_set1_epi32(4);
1426 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1427 real *vftab;
1428 __m128i ewitab;
1429 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1430 real *ewtab;
1431 __m128d dummy_mask,cutoff_mask;
1432 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1433 __m128d one = _mm_set1_pd(1.0);
1434 __m128d two = _mm_set1_pd(2.0);
1435 x = xx[0];
1436 f = ff[0];
1437
1438 nri = nlist->nri;
1439 iinr = nlist->iinr;
1440 jindex = nlist->jindex;
1441 jjnr = nlist->jjnr;
1442 shiftidx = nlist->shift;
1443 gid = nlist->gid;
1444 shiftvec = fr->shift_vec[0];
1445 fshift = fr->fshift[0];
1446 facel = _mm_set1_pd(fr->epsfac);
1447 charge = mdatoms->chargeA;
1448 nvdwtype = fr->ntype;
1449 vdwparam = fr->nbfp;
1450 vdwtype = mdatoms->typeA;
1451
1452 vftab = kernel_data->table_vdw->data;
1453 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1454
1455 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1456 ewtab = fr->ic->tabq_coul_F;
1457 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1458 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1459
1460 /* Setup water-specific parameters */
1461 inr = nlist->iinr[0];
1462 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1463 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1464 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1465 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1466
1467 jq1 = _mm_set1_pd(charge[inr+1]);
1468 jq2 = _mm_set1_pd(charge[inr+2]);
1469 jq3 = _mm_set1_pd(charge[inr+3]);
1470 vdwjidx0A = 2*vdwtype[inr+0];
1471 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1472 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1473 qq11 = _mm_mul_pd(iq1,jq1);
1474 qq12 = _mm_mul_pd(iq1,jq2);
1475 qq13 = _mm_mul_pd(iq1,jq3);
1476 qq21 = _mm_mul_pd(iq2,jq1);
1477 qq22 = _mm_mul_pd(iq2,jq2);
1478 qq23 = _mm_mul_pd(iq2,jq3);
1479 qq31 = _mm_mul_pd(iq3,jq1);
1480 qq32 = _mm_mul_pd(iq3,jq2);
1481 qq33 = _mm_mul_pd(iq3,jq3);
1482
1483 /* Avoid stupid compiler warnings */
1484 jnrA = jnrB = 0;
1485 j_coord_offsetA = 0;
1486 j_coord_offsetB = 0;
1487
1488 outeriter = 0;
1489 inneriter = 0;
1490
1491 /* Start outer loop over neighborlists */
1492 for(iidx=0; iidx<nri; iidx++)
1493 {
1494 /* Load shift vector for this list */
1495 i_shift_offset = DIM*shiftidx[iidx];
1496
1497 /* Load limits for loop over neighbors */
1498 j_index_start = jindex[iidx];
1499 j_index_end = jindex[iidx+1];
1500
1501 /* Get outer coordinate index */
1502 inr = iinr[iidx];
1503 i_coord_offset = DIM*inr;
1504
1505 /* Load i particle coords and add shift vector */
1506 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1507 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1508
1509 fix0 = _mm_setzero_pd();
1510 fiy0 = _mm_setzero_pd();
1511 fiz0 = _mm_setzero_pd();
1512 fix1 = _mm_setzero_pd();
1513 fiy1 = _mm_setzero_pd();
1514 fiz1 = _mm_setzero_pd();
1515 fix2 = _mm_setzero_pd();
1516 fiy2 = _mm_setzero_pd();
1517 fiz2 = _mm_setzero_pd();
1518 fix3 = _mm_setzero_pd();
1519 fiy3 = _mm_setzero_pd();
1520 fiz3 = _mm_setzero_pd();
1521
1522 /* Start inner kernel loop */
1523 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1524 {
1525
1526 /* Get j neighbor index, and coordinate index */
1527 jnrA = jjnr[jidx];
1528 jnrB = jjnr[jidx+1];
1529 j_coord_offsetA = DIM*jnrA;
1530 j_coord_offsetB = DIM*jnrB;
1531
1532 /* load j atom coordinates */
1533 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1534 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1535 &jy2,&jz2,&jx3,&jy3,&jz3);
1536
1537 /* Calculate displacement vector */
1538 dx00 = _mm_sub_pd(ix0,jx0);
1539 dy00 = _mm_sub_pd(iy0,jy0);
1540 dz00 = _mm_sub_pd(iz0,jz0);
1541 dx11 = _mm_sub_pd(ix1,jx1);
1542 dy11 = _mm_sub_pd(iy1,jy1);
1543 dz11 = _mm_sub_pd(iz1,jz1);
1544 dx12 = _mm_sub_pd(ix1,jx2);
1545 dy12 = _mm_sub_pd(iy1,jy2);
1546 dz12 = _mm_sub_pd(iz1,jz2);
1547 dx13 = _mm_sub_pd(ix1,jx3);
1548 dy13 = _mm_sub_pd(iy1,jy3);
1549 dz13 = _mm_sub_pd(iz1,jz3);
1550 dx21 = _mm_sub_pd(ix2,jx1);
1551 dy21 = _mm_sub_pd(iy2,jy1);
1552 dz21 = _mm_sub_pd(iz2,jz1);
1553 dx22 = _mm_sub_pd(ix2,jx2);
1554 dy22 = _mm_sub_pd(iy2,jy2);
1555 dz22 = _mm_sub_pd(iz2,jz2);
1556 dx23 = _mm_sub_pd(ix2,jx3);
1557 dy23 = _mm_sub_pd(iy2,jy3);
1558 dz23 = _mm_sub_pd(iz2,jz3);
1559 dx31 = _mm_sub_pd(ix3,jx1);
1560 dy31 = _mm_sub_pd(iy3,jy1);
1561 dz31 = _mm_sub_pd(iz3,jz1);
1562 dx32 = _mm_sub_pd(ix3,jx2);
1563 dy32 = _mm_sub_pd(iy3,jy2);
1564 dz32 = _mm_sub_pd(iz3,jz2);
1565 dx33 = _mm_sub_pd(ix3,jx3);
1566 dy33 = _mm_sub_pd(iy3,jy3);
1567 dz33 = _mm_sub_pd(iz3,jz3);
1568
1569 /* Calculate squared distance and things based on it */
1570 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1571 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1572 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1573 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1574 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1575 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1576 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1577 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1578 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1579 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1580
1581 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1582 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1583 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1584 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1585 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1586 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1587 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1588 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1589 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1590 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1591
1592 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1593 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1594 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1595 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1596 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1597 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1598 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1599 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1600 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1601
1602 fjx0 = _mm_setzero_pd();
1603 fjy0 = _mm_setzero_pd();
1604 fjz0 = _mm_setzero_pd();
1605 fjx1 = _mm_setzero_pd();
1606 fjy1 = _mm_setzero_pd();
1607 fjz1 = _mm_setzero_pd();
1608 fjx2 = _mm_setzero_pd();
1609 fjy2 = _mm_setzero_pd();
1610 fjz2 = _mm_setzero_pd();
1611 fjx3 = _mm_setzero_pd();
1612 fjy3 = _mm_setzero_pd();
1613 fjz3 = _mm_setzero_pd();
1614
1615 /**************************
1616 * CALCULATE INTERACTIONS *
1617 **************************/
1618
1619 r00 = _mm_mul_pd(rsq00,rinv00);
1620
1621 /* Calculate table index by multiplying r with table scale and truncate to integer */
1622 rt = _mm_mul_pd(r00,vftabscale);
1623 vfitab = _mm_cvttpd_epi32(rt);
1624 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1625 vfitab = _mm_slli_epi32(vfitab,3);
1626
1627 /* CUBIC SPLINE TABLE DISPERSION */
1628 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1629 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1630 GMX_MM_TRANSPOSE2_PD(Y,F);
1631 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1632 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1633 GMX_MM_TRANSPOSE2_PD(G,H);
1634 Heps = _mm_mul_pd(vfeps,H);
1635 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1636 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1637 fvdw6 = _mm_mul_pd(c6_00,FF);
1638
1639 /* CUBIC SPLINE TABLE REPULSION */
1640 vfitab = _mm_add_epi32(vfitab,ifour);
1641 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1642 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1643 GMX_MM_TRANSPOSE2_PD(Y,F);
1644 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1645 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1646 GMX_MM_TRANSPOSE2_PD(G,H);
1647 Heps = _mm_mul_pd(vfeps,H);
1648 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1649 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1650 fvdw12 = _mm_mul_pd(c12_00,FF);
1651 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1652
1653 fscal = fvdw;
1654
1655 /* Calculate temporary vectorial force */
1656 tx = _mm_mul_pd(fscal,dx00);
1657 ty = _mm_mul_pd(fscal,dy00);
1658 tz = _mm_mul_pd(fscal,dz00);
1659
1660 /* Update vectorial force */
1661 fix0 = _mm_add_pd(fix0,tx);
1662 fiy0 = _mm_add_pd(fiy0,ty);
1663 fiz0 = _mm_add_pd(fiz0,tz);
1664
1665 fjx0 = _mm_add_pd(fjx0,tx);
1666 fjy0 = _mm_add_pd(fjy0,ty);
1667 fjz0 = _mm_add_pd(fjz0,tz);
1668
1669 /**************************
1670 * CALCULATE INTERACTIONS *
1671 **************************/
1672
1673 r11 = _mm_mul_pd(rsq11,rinv11);
1674
1675 /* EWALD ELECTROSTATICS */
1676
1677 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1678 ewrt = _mm_mul_pd(r11,ewtabscale);
1679 ewitab = _mm_cvttpd_epi32(ewrt);
1680 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1681 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1682 &ewtabF,&ewtabFn);
1683 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1684 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1685
1686 fscal = felec;
1687
1688 /* Calculate temporary vectorial force */
1689 tx = _mm_mul_pd(fscal,dx11);
1690 ty = _mm_mul_pd(fscal,dy11);
1691 tz = _mm_mul_pd(fscal,dz11);
1692
1693 /* Update vectorial force */
1694 fix1 = _mm_add_pd(fix1,tx);
1695 fiy1 = _mm_add_pd(fiy1,ty);
1696 fiz1 = _mm_add_pd(fiz1,tz);
1697
1698 fjx1 = _mm_add_pd(fjx1,tx);
1699 fjy1 = _mm_add_pd(fjy1,ty);
1700 fjz1 = _mm_add_pd(fjz1,tz);
1701
1702 /**************************
1703 * CALCULATE INTERACTIONS *
1704 **************************/
1705
1706 r12 = _mm_mul_pd(rsq12,rinv12);
1707
1708 /* EWALD ELECTROSTATICS */
1709
1710 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1711 ewrt = _mm_mul_pd(r12,ewtabscale);
1712 ewitab = _mm_cvttpd_epi32(ewrt);
1713 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1714 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1715 &ewtabF,&ewtabFn);
1716 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1717 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1718
1719 fscal = felec;
1720
1721 /* Calculate temporary vectorial force */
1722 tx = _mm_mul_pd(fscal,dx12);
1723 ty = _mm_mul_pd(fscal,dy12);
1724 tz = _mm_mul_pd(fscal,dz12);
1725
1726 /* Update vectorial force */
1727 fix1 = _mm_add_pd(fix1,tx);
1728 fiy1 = _mm_add_pd(fiy1,ty);
1729 fiz1 = _mm_add_pd(fiz1,tz);
1730
1731 fjx2 = _mm_add_pd(fjx2,tx);
1732 fjy2 = _mm_add_pd(fjy2,ty);
1733 fjz2 = _mm_add_pd(fjz2,tz);
1734
1735 /**************************
1736 * CALCULATE INTERACTIONS *
1737 **************************/
1738
1739 r13 = _mm_mul_pd(rsq13,rinv13);
1740
1741 /* EWALD ELECTROSTATICS */
1742
1743 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1744 ewrt = _mm_mul_pd(r13,ewtabscale);
1745 ewitab = _mm_cvttpd_epi32(ewrt);
1746 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1747 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1748 &ewtabF,&ewtabFn);
1749 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1750 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1751
1752 fscal = felec;
1753
1754 /* Calculate temporary vectorial force */
1755 tx = _mm_mul_pd(fscal,dx13);
1756 ty = _mm_mul_pd(fscal,dy13);
1757 tz = _mm_mul_pd(fscal,dz13);
1758
1759 /* Update vectorial force */
1760 fix1 = _mm_add_pd(fix1,tx);
1761 fiy1 = _mm_add_pd(fiy1,ty);
1762 fiz1 = _mm_add_pd(fiz1,tz);
1763
1764 fjx3 = _mm_add_pd(fjx3,tx);
1765 fjy3 = _mm_add_pd(fjy3,ty);
1766 fjz3 = _mm_add_pd(fjz3,tz);
1767
1768 /**************************
1769 * CALCULATE INTERACTIONS *
1770 **************************/
1771
1772 r21 = _mm_mul_pd(rsq21,rinv21);
1773
1774 /* EWALD ELECTROSTATICS */
1775
1776 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1777 ewrt = _mm_mul_pd(r21,ewtabscale);
1778 ewitab = _mm_cvttpd_epi32(ewrt);
1779 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1780 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1781 &ewtabF,&ewtabFn);
1782 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1783 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1784
1785 fscal = felec;
1786
1787 /* Calculate temporary vectorial force */
1788 tx = _mm_mul_pd(fscal,dx21);
1789 ty = _mm_mul_pd(fscal,dy21);
1790 tz = _mm_mul_pd(fscal,dz21);
1791
1792 /* Update vectorial force */
1793 fix2 = _mm_add_pd(fix2,tx);
1794 fiy2 = _mm_add_pd(fiy2,ty);
1795 fiz2 = _mm_add_pd(fiz2,tz);
1796
1797 fjx1 = _mm_add_pd(fjx1,tx);
1798 fjy1 = _mm_add_pd(fjy1,ty);
1799 fjz1 = _mm_add_pd(fjz1,tz);
1800
1801 /**************************
1802 * CALCULATE INTERACTIONS *
1803 **************************/
1804
1805 r22 = _mm_mul_pd(rsq22,rinv22);
1806
1807 /* EWALD ELECTROSTATICS */
1808
1809 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1810 ewrt = _mm_mul_pd(r22,ewtabscale);
1811 ewitab = _mm_cvttpd_epi32(ewrt);
1812 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1813 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1814 &ewtabF,&ewtabFn);
1815 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1816 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1817
1818 fscal = felec;
1819
1820 /* Calculate temporary vectorial force */
1821 tx = _mm_mul_pd(fscal,dx22);
1822 ty = _mm_mul_pd(fscal,dy22);
1823 tz = _mm_mul_pd(fscal,dz22);
1824
1825 /* Update vectorial force */
1826 fix2 = _mm_add_pd(fix2,tx);
1827 fiy2 = _mm_add_pd(fiy2,ty);
1828 fiz2 = _mm_add_pd(fiz2,tz);
1829
1830 fjx2 = _mm_add_pd(fjx2,tx);
1831 fjy2 = _mm_add_pd(fjy2,ty);
1832 fjz2 = _mm_add_pd(fjz2,tz);
1833
1834 /**************************
1835 * CALCULATE INTERACTIONS *
1836 **************************/
1837
1838 r23 = _mm_mul_pd(rsq23,rinv23);
1839
1840 /* EWALD ELECTROSTATICS */
1841
1842 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1843 ewrt = _mm_mul_pd(r23,ewtabscale);
1844 ewitab = _mm_cvttpd_epi32(ewrt);
1845 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1846 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1847 &ewtabF,&ewtabFn);
1848 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1849 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1850
1851 fscal = felec;
1852
1853 /* Calculate temporary vectorial force */
1854 tx = _mm_mul_pd(fscal,dx23);
1855 ty = _mm_mul_pd(fscal,dy23);
1856 tz = _mm_mul_pd(fscal,dz23);
1857
1858 /* Update vectorial force */
1859 fix2 = _mm_add_pd(fix2,tx);
1860 fiy2 = _mm_add_pd(fiy2,ty);
1861 fiz2 = _mm_add_pd(fiz2,tz);
1862
1863 fjx3 = _mm_add_pd(fjx3,tx);
1864 fjy3 = _mm_add_pd(fjy3,ty);
1865 fjz3 = _mm_add_pd(fjz3,tz);
1866
1867 /**************************
1868 * CALCULATE INTERACTIONS *
1869 **************************/
1870
1871 r31 = _mm_mul_pd(rsq31,rinv31);
1872
1873 /* EWALD ELECTROSTATICS */
1874
1875 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1876 ewrt = _mm_mul_pd(r31,ewtabscale);
1877 ewitab = _mm_cvttpd_epi32(ewrt);
1878 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1879 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1880 &ewtabF,&ewtabFn);
1881 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1882 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1883
1884 fscal = felec;
1885
1886 /* Calculate temporary vectorial force */
1887 tx = _mm_mul_pd(fscal,dx31);
1888 ty = _mm_mul_pd(fscal,dy31);
1889 tz = _mm_mul_pd(fscal,dz31);
1890
1891 /* Update vectorial force */
1892 fix3 = _mm_add_pd(fix3,tx);
1893 fiy3 = _mm_add_pd(fiy3,ty);
1894 fiz3 = _mm_add_pd(fiz3,tz);
1895
1896 fjx1 = _mm_add_pd(fjx1,tx);
1897 fjy1 = _mm_add_pd(fjy1,ty);
1898 fjz1 = _mm_add_pd(fjz1,tz);
1899
1900 /**************************
1901 * CALCULATE INTERACTIONS *
1902 **************************/
1903
1904 r32 = _mm_mul_pd(rsq32,rinv32);
1905
1906 /* EWALD ELECTROSTATICS */
1907
1908 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1909 ewrt = _mm_mul_pd(r32,ewtabscale);
1910 ewitab = _mm_cvttpd_epi32(ewrt);
1911 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1912 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1913 &ewtabF,&ewtabFn);
1914 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1915 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1916
1917 fscal = felec;
1918
1919 /* Calculate temporary vectorial force */
1920 tx = _mm_mul_pd(fscal,dx32);
1921 ty = _mm_mul_pd(fscal,dy32);
1922 tz = _mm_mul_pd(fscal,dz32);
1923
1924 /* Update vectorial force */
1925 fix3 = _mm_add_pd(fix3,tx);
1926 fiy3 = _mm_add_pd(fiy3,ty);
1927 fiz3 = _mm_add_pd(fiz3,tz);
1928
1929 fjx2 = _mm_add_pd(fjx2,tx);
1930 fjy2 = _mm_add_pd(fjy2,ty);
1931 fjz2 = _mm_add_pd(fjz2,tz);
1932
1933 /**************************
1934 * CALCULATE INTERACTIONS *
1935 **************************/
1936
1937 r33 = _mm_mul_pd(rsq33,rinv33);
1938
1939 /* EWALD ELECTROSTATICS */
1940
1941 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1942 ewrt = _mm_mul_pd(r33,ewtabscale);
1943 ewitab = _mm_cvttpd_epi32(ewrt);
1944 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1945 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1946 &ewtabF,&ewtabFn);
1947 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1948 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1949
1950 fscal = felec;
1951
1952 /* Calculate temporary vectorial force */
1953 tx = _mm_mul_pd(fscal,dx33);
1954 ty = _mm_mul_pd(fscal,dy33);
1955 tz = _mm_mul_pd(fscal,dz33);
1956
1957 /* Update vectorial force */
1958 fix3 = _mm_add_pd(fix3,tx);
1959 fiy3 = _mm_add_pd(fiy3,ty);
1960 fiz3 = _mm_add_pd(fiz3,tz);
1961
1962 fjx3 = _mm_add_pd(fjx3,tx);
1963 fjy3 = _mm_add_pd(fjy3,ty);
1964 fjz3 = _mm_add_pd(fjz3,tz);
1965
1966 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);
1967
1968 /* Inner loop uses 375 flops */
1969 }
1970
1971 if(jidx<j_index_end)
1972 {
1973
1974 jnrA = jjnr[jidx];
1975 j_coord_offsetA = DIM*jnrA;
1976
1977 /* load j atom coordinates */
1978 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1979 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1980 &jy2,&jz2,&jx3,&jy3,&jz3);
1981
1982 /* Calculate displacement vector */
1983 dx00 = _mm_sub_pd(ix0,jx0);
1984 dy00 = _mm_sub_pd(iy0,jy0);
1985 dz00 = _mm_sub_pd(iz0,jz0);
1986 dx11 = _mm_sub_pd(ix1,jx1);
1987 dy11 = _mm_sub_pd(iy1,jy1);
1988 dz11 = _mm_sub_pd(iz1,jz1);
1989 dx12 = _mm_sub_pd(ix1,jx2);
1990 dy12 = _mm_sub_pd(iy1,jy2);
1991 dz12 = _mm_sub_pd(iz1,jz2);
1992 dx13 = _mm_sub_pd(ix1,jx3);
1993 dy13 = _mm_sub_pd(iy1,jy3);
1994 dz13 = _mm_sub_pd(iz1,jz3);
1995 dx21 = _mm_sub_pd(ix2,jx1);
1996 dy21 = _mm_sub_pd(iy2,jy1);
1997 dz21 = _mm_sub_pd(iz2,jz1);
1998 dx22 = _mm_sub_pd(ix2,jx2);
1999 dy22 = _mm_sub_pd(iy2,jy2);
2000 dz22 = _mm_sub_pd(iz2,jz2);
2001 dx23 = _mm_sub_pd(ix2,jx3);
2002 dy23 = _mm_sub_pd(iy2,jy3);
2003 dz23 = _mm_sub_pd(iz2,jz3);
2004 dx31 = _mm_sub_pd(ix3,jx1);
2005 dy31 = _mm_sub_pd(iy3,jy1);
2006 dz31 = _mm_sub_pd(iz3,jz1);
2007 dx32 = _mm_sub_pd(ix3,jx2);
2008 dy32 = _mm_sub_pd(iy3,jy2);
2009 dz32 = _mm_sub_pd(iz3,jz2);
2010 dx33 = _mm_sub_pd(ix3,jx3);
2011 dy33 = _mm_sub_pd(iy3,jy3);
2012 dz33 = _mm_sub_pd(iz3,jz3);
2013
2014 /* Calculate squared distance and things based on it */
2015 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2016 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2017 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2018 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2019 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2020 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2021 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2022 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2023 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2024 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2025
2026 rinv00 = gmx_mm_invsqrt_pd(rsq00);
2027 rinv11 = gmx_mm_invsqrt_pd(rsq11);
2028 rinv12 = gmx_mm_invsqrt_pd(rsq12);
2029 rinv13 = gmx_mm_invsqrt_pd(rsq13);
2030 rinv21 = gmx_mm_invsqrt_pd(rsq21);
2031 rinv22 = gmx_mm_invsqrt_pd(rsq22);
2032 rinv23 = gmx_mm_invsqrt_pd(rsq23);
2033 rinv31 = gmx_mm_invsqrt_pd(rsq31);
2034 rinv32 = gmx_mm_invsqrt_pd(rsq32);
2035 rinv33 = gmx_mm_invsqrt_pd(rsq33);
2036
2037 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2038 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2039 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2040 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2041 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2042 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2043 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2044 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2045 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2046
2047 fjx0 = _mm_setzero_pd();
2048 fjy0 = _mm_setzero_pd();
2049 fjz0 = _mm_setzero_pd();
2050 fjx1 = _mm_setzero_pd();
2051 fjy1 = _mm_setzero_pd();
2052 fjz1 = _mm_setzero_pd();
2053 fjx2 = _mm_setzero_pd();
2054 fjy2 = _mm_setzero_pd();
2055 fjz2 = _mm_setzero_pd();
2056 fjx3 = _mm_setzero_pd();
2057 fjy3 = _mm_setzero_pd();
2058 fjz3 = _mm_setzero_pd();
2059
2060 /**************************
2061 * CALCULATE INTERACTIONS *
2062 **************************/
2063
2064 r00 = _mm_mul_pd(rsq00,rinv00);
2065
2066 /* Calculate table index by multiplying r with table scale and truncate to integer */
2067 rt = _mm_mul_pd(r00,vftabscale);
2068 vfitab = _mm_cvttpd_epi32(rt);
2069 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2070 vfitab = _mm_slli_epi32(vfitab,3);
2071
2072 /* CUBIC SPLINE TABLE DISPERSION */
2073 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2074 F = _mm_setzero_pd();
2075 GMX_MM_TRANSPOSE2_PD(Y,F);
2076 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2077 H = _mm_setzero_pd();
2078 GMX_MM_TRANSPOSE2_PD(G,H);
2079 Heps = _mm_mul_pd(vfeps,H);
2080 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2081 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2082 fvdw6 = _mm_mul_pd(c6_00,FF);
2083
2084 /* CUBIC SPLINE TABLE REPULSION */
2085 vfitab = _mm_add_epi32(vfitab,ifour);
2086 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2087 F = _mm_setzero_pd();
2088 GMX_MM_TRANSPOSE2_PD(Y,F);
2089 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2090 H = _mm_setzero_pd();
2091 GMX_MM_TRANSPOSE2_PD(G,H);
2092 Heps = _mm_mul_pd(vfeps,H);
2093 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2094 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2095 fvdw12 = _mm_mul_pd(c12_00,FF);
2096 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
2097
2098 fscal = fvdw;
2099
2100 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2101
2102 /* Calculate temporary vectorial force */
2103 tx = _mm_mul_pd(fscal,dx00);
2104 ty = _mm_mul_pd(fscal,dy00);
2105 tz = _mm_mul_pd(fscal,dz00);
2106
2107 /* Update vectorial force */
2108 fix0 = _mm_add_pd(fix0,tx);
2109 fiy0 = _mm_add_pd(fiy0,ty);
2110 fiz0 = _mm_add_pd(fiz0,tz);
2111
2112 fjx0 = _mm_add_pd(fjx0,tx);
2113 fjy0 = _mm_add_pd(fjy0,ty);
2114 fjz0 = _mm_add_pd(fjz0,tz);
2115
2116 /**************************
2117 * CALCULATE INTERACTIONS *
2118 **************************/
2119
2120 r11 = _mm_mul_pd(rsq11,rinv11);
2121
2122 /* EWALD ELECTROSTATICS */
2123
2124 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2125 ewrt = _mm_mul_pd(r11,ewtabscale);
2126 ewitab = _mm_cvttpd_epi32(ewrt);
2127 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2128 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
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(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2131
2132 fscal = felec;
2133
2134 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2135
2136 /* Calculate temporary vectorial force */
2137 tx = _mm_mul_pd(fscal,dx11);
2138 ty = _mm_mul_pd(fscal,dy11);
2139 tz = _mm_mul_pd(fscal,dz11);
2140
2141 /* Update vectorial force */
2142 fix1 = _mm_add_pd(fix1,tx);
2143 fiy1 = _mm_add_pd(fiy1,ty);
2144 fiz1 = _mm_add_pd(fiz1,tz);
2145
2146 fjx1 = _mm_add_pd(fjx1,tx);
2147 fjy1 = _mm_add_pd(fjy1,ty);
2148 fjz1 = _mm_add_pd(fjz1,tz);
2149
2150 /**************************
2151 * CALCULATE INTERACTIONS *
2152 **************************/
2153
2154 r12 = _mm_mul_pd(rsq12,rinv12);
2155
2156 /* EWALD ELECTROSTATICS */
2157
2158 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2159 ewrt = _mm_mul_pd(r12,ewtabscale);
2160 ewitab = _mm_cvttpd_epi32(ewrt);
2161 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2162 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2163 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2164 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2165
2166 fscal = felec;
2167
2168 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2169
2170 /* Calculate temporary vectorial force */
2171 tx = _mm_mul_pd(fscal,dx12);
2172 ty = _mm_mul_pd(fscal,dy12);
2173 tz = _mm_mul_pd(fscal,dz12);
2174
2175 /* Update vectorial force */
2176 fix1 = _mm_add_pd(fix1,tx);
2177 fiy1 = _mm_add_pd(fiy1,ty);
2178 fiz1 = _mm_add_pd(fiz1,tz);
2179
2180 fjx2 = _mm_add_pd(fjx2,tx);
2181 fjy2 = _mm_add_pd(fjy2,ty);
2182 fjz2 = _mm_add_pd(fjz2,tz);
2183
2184 /**************************
2185 * CALCULATE INTERACTIONS *
2186 **************************/
2187
2188 r13 = _mm_mul_pd(rsq13,rinv13);
2189
2190 /* EWALD ELECTROSTATICS */
2191
2192 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2193 ewrt = _mm_mul_pd(r13,ewtabscale);
2194 ewitab = _mm_cvttpd_epi32(ewrt);
2195 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2196 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2197 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2198 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2199
2200 fscal = felec;
2201
2202 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2203
2204 /* Calculate temporary vectorial force */
2205 tx = _mm_mul_pd(fscal,dx13);
2206 ty = _mm_mul_pd(fscal,dy13);
2207 tz = _mm_mul_pd(fscal,dz13);
2208
2209 /* Update vectorial force */
2210 fix1 = _mm_add_pd(fix1,tx);
2211 fiy1 = _mm_add_pd(fiy1,ty);
2212 fiz1 = _mm_add_pd(fiz1,tz);
2213
2214 fjx3 = _mm_add_pd(fjx3,tx);
2215 fjy3 = _mm_add_pd(fjy3,ty);
2216 fjz3 = _mm_add_pd(fjz3,tz);
2217
2218 /**************************
2219 * CALCULATE INTERACTIONS *
2220 **************************/
2221
2222 r21 = _mm_mul_pd(rsq21,rinv21);
2223
2224 /* EWALD ELECTROSTATICS */
2225
2226 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2227 ewrt = _mm_mul_pd(r21,ewtabscale);
2228 ewitab = _mm_cvttpd_epi32(ewrt);
2229 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2230 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2231 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2232 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2233
2234 fscal = felec;
2235
2236 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2237
2238 /* Calculate temporary vectorial force */
2239 tx = _mm_mul_pd(fscal,dx21);
2240 ty = _mm_mul_pd(fscal,dy21);
2241 tz = _mm_mul_pd(fscal,dz21);
2242
2243 /* Update vectorial force */
2244 fix2 = _mm_add_pd(fix2,tx);
2245 fiy2 = _mm_add_pd(fiy2,ty);
2246 fiz2 = _mm_add_pd(fiz2,tz);
2247
2248 fjx1 = _mm_add_pd(fjx1,tx);
2249 fjy1 = _mm_add_pd(fjy1,ty);
2250 fjz1 = _mm_add_pd(fjz1,tz);
2251
2252 /**************************
2253 * CALCULATE INTERACTIONS *
2254 **************************/
2255
2256 r22 = _mm_mul_pd(rsq22,rinv22);
2257
2258 /* EWALD ELECTROSTATICS */
2259
2260 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2261 ewrt = _mm_mul_pd(r22,ewtabscale);
2262 ewitab = _mm_cvttpd_epi32(ewrt);
2263 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2264 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2265 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2266 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2267
2268 fscal = felec;
2269
2270 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2271
2272 /* Calculate temporary vectorial force */
2273 tx = _mm_mul_pd(fscal,dx22);
2274 ty = _mm_mul_pd(fscal,dy22);
2275 tz = _mm_mul_pd(fscal,dz22);
2276
2277 /* Update vectorial force */
2278 fix2 = _mm_add_pd(fix2,tx);
2279 fiy2 = _mm_add_pd(fiy2,ty);
2280 fiz2 = _mm_add_pd(fiz2,tz);
2281
2282 fjx2 = _mm_add_pd(fjx2,tx);
2283 fjy2 = _mm_add_pd(fjy2,ty);
2284 fjz2 = _mm_add_pd(fjz2,tz);
2285
2286 /**************************
2287 * CALCULATE INTERACTIONS *
2288 **************************/
2289
2290 r23 = _mm_mul_pd(rsq23,rinv23);
2291
2292 /* EWALD ELECTROSTATICS */
2293
2294 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2295 ewrt = _mm_mul_pd(r23,ewtabscale);
2296 ewitab = _mm_cvttpd_epi32(ewrt);
2297 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2298 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2299 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2300 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2301
2302 fscal = felec;
2303
2304 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2305
2306 /* Calculate temporary vectorial force */
2307 tx = _mm_mul_pd(fscal,dx23);
2308 ty = _mm_mul_pd(fscal,dy23);
2309 tz = _mm_mul_pd(fscal,dz23);
2310
2311 /* Update vectorial force */
2312 fix2 = _mm_add_pd(fix2,tx);
2313 fiy2 = _mm_add_pd(fiy2,ty);
2314 fiz2 = _mm_add_pd(fiz2,tz);
2315
2316 fjx3 = _mm_add_pd(fjx3,tx);
2317 fjy3 = _mm_add_pd(fjy3,ty);
2318 fjz3 = _mm_add_pd(fjz3,tz);
2319
2320 /**************************
2321 * CALCULATE INTERACTIONS *
2322 **************************/
2323
2324 r31 = _mm_mul_pd(rsq31,rinv31);
2325
2326 /* EWALD ELECTROSTATICS */
2327
2328 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2329 ewrt = _mm_mul_pd(r31,ewtabscale);
2330 ewitab = _mm_cvttpd_epi32(ewrt);
2331 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2332 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2333 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2334 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2335
2336 fscal = felec;
2337
2338 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2339
2340 /* Calculate temporary vectorial force */
2341 tx = _mm_mul_pd(fscal,dx31);
2342 ty = _mm_mul_pd(fscal,dy31);
2343 tz = _mm_mul_pd(fscal,dz31);
2344
2345 /* Update vectorial force */
2346 fix3 = _mm_add_pd(fix3,tx);
2347 fiy3 = _mm_add_pd(fiy3,ty);
2348 fiz3 = _mm_add_pd(fiz3,tz);
2349
2350 fjx1 = _mm_add_pd(fjx1,tx);
2351 fjy1 = _mm_add_pd(fjy1,ty);
2352 fjz1 = _mm_add_pd(fjz1,tz);
2353
2354 /**************************
2355 * CALCULATE INTERACTIONS *
2356 **************************/
2357
2358 r32 = _mm_mul_pd(rsq32,rinv32);
2359
2360 /* EWALD ELECTROSTATICS */
2361
2362 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2363 ewrt = _mm_mul_pd(r32,ewtabscale);
2364 ewitab = _mm_cvttpd_epi32(ewrt);
2365 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2366 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2367 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2368 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2369
2370 fscal = felec;
2371
2372 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2373
2374 /* Calculate temporary vectorial force */
2375 tx = _mm_mul_pd(fscal,dx32);
2376 ty = _mm_mul_pd(fscal,dy32);
2377 tz = _mm_mul_pd(fscal,dz32);
2378
2379 /* Update vectorial force */
2380 fix3 = _mm_add_pd(fix3,tx);
2381 fiy3 = _mm_add_pd(fiy3,ty);
2382 fiz3 = _mm_add_pd(fiz3,tz);
2383
2384 fjx2 = _mm_add_pd(fjx2,tx);
2385 fjy2 = _mm_add_pd(fjy2,ty);
2386 fjz2 = _mm_add_pd(fjz2,tz);
2387
2388 /**************************
2389 * CALCULATE INTERACTIONS *
2390 **************************/
2391
2392 r33 = _mm_mul_pd(rsq33,rinv33);
2393
2394 /* EWALD ELECTROSTATICS */
2395
2396 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2397 ewrt = _mm_mul_pd(r33,ewtabscale);
2398 ewitab = _mm_cvttpd_epi32(ewrt);
2399 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2400 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2401 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2402 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2403
2404 fscal = felec;
2405
2406 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2407
2408 /* Calculate temporary vectorial force */
2409 tx = _mm_mul_pd(fscal,dx33);
2410 ty = _mm_mul_pd(fscal,dy33);
2411 tz = _mm_mul_pd(fscal,dz33);
2412
2413 /* Update vectorial force */
2414 fix3 = _mm_add_pd(fix3,tx);
2415 fiy3 = _mm_add_pd(fiy3,ty);
2416 fiz3 = _mm_add_pd(fiz3,tz);
2417
2418 fjx3 = _mm_add_pd(fjx3,tx);
2419 fjy3 = _mm_add_pd(fjy3,ty);
2420 fjz3 = _mm_add_pd(fjz3,tz);
2421
2422 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2423
2424 /* Inner loop uses 375 flops */
2425 }
2426
2427 /* End of innermost loop */
2428
2429 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2430 f+i_coord_offset,fshift+i_shift_offset);
2431
2432 /* Increment number of inner iterations */
2433 inneriter += j_index_end - j_index_start;
2434
2435 /* Outer loop uses 24 flops */
2436 }
2437
2438 /* Increment number of outer iterations */
2439 outeriter += nri;
2440
2441 /* Update outer/inner flops */
2442
2443 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*375);
2444 }
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