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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse4_1_double / nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_sse4_1_double.c
blob2590881302ce97d96777f8620ab632ff77d6dd62
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
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.
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 sse4_1_double kernel generator.
37 */
38 #include "config.h"
39
40 #include <math.h>
41
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "nrnb.h"
46
47 #include "gromacs/simd/math_x86_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_sse4_1_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_sse4_1_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
66 {
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 */
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real rcutoff_scalar;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 int vdwioffset0;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 int vdwioffset1;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 int vdwioffset2;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwioffset3;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 int vdwjidx3A,vdwjidx3B;
95 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
96 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
100 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
103 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
104 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
105 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
106 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
107 real *charge;
108 int nvdwtype;
109 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
110 int *vdwtype;
111 real *vdwparam;
112 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
113 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
114 __m128i ewitab;
115 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
116 real *ewtab;
117 __m128d dummy_mask,cutoff_mask;
118 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
119 __m128d one = _mm_set1_pd(1.0);
120 __m128d two = _mm_set1_pd(2.0);
121 x = xx[0];
122 f = ff[0];
123
124 nri = nlist->nri;
125 iinr = nlist->iinr;
126 jindex = nlist->jindex;
127 jjnr = nlist->jjnr;
128 shiftidx = nlist->shift;
129 gid = nlist->gid;
130 shiftvec = fr->shift_vec[0];
131 fshift = fr->fshift[0];
132 facel = _mm_set1_pd(fr->epsfac);
133 charge = mdatoms->chargeA;
134 nvdwtype = fr->ntype;
135 vdwparam = fr->nbfp;
136 vdwtype = mdatoms->typeA;
137
138 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
139 ewtab = fr->ic->tabq_coul_FDV0;
140 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
141 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
142
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
146 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
147 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
148 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149
150 jq1 = _mm_set1_pd(charge[inr+1]);
151 jq2 = _mm_set1_pd(charge[inr+2]);
152 jq3 = _mm_set1_pd(charge[inr+3]);
153 vdwjidx0A = 2*vdwtype[inr+0];
154 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
155 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
156 qq11 = _mm_mul_pd(iq1,jq1);
157 qq12 = _mm_mul_pd(iq1,jq2);
158 qq13 = _mm_mul_pd(iq1,jq3);
159 qq21 = _mm_mul_pd(iq2,jq1);
160 qq22 = _mm_mul_pd(iq2,jq2);
161 qq23 = _mm_mul_pd(iq2,jq3);
162 qq31 = _mm_mul_pd(iq3,jq1);
163 qq32 = _mm_mul_pd(iq3,jq2);
164 qq33 = _mm_mul_pd(iq3,jq3);
165
166 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
167 rcutoff_scalar = fr->rcoulomb;
168 rcutoff = _mm_set1_pd(rcutoff_scalar);
169 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
170
171 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
172 rvdw = _mm_set1_pd(fr->rvdw);
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 rinv11 = gmx_mm_invsqrt_pd(rsq11);
277 rinv12 = gmx_mm_invsqrt_pd(rsq12);
278 rinv13 = gmx_mm_invsqrt_pd(rsq13);
279 rinv21 = gmx_mm_invsqrt_pd(rsq21);
280 rinv22 = gmx_mm_invsqrt_pd(rsq22);
281 rinv23 = gmx_mm_invsqrt_pd(rsq23);
282 rinv31 = gmx_mm_invsqrt_pd(rsq31);
283 rinv32 = gmx_mm_invsqrt_pd(rsq32);
284 rinv33 = gmx_mm_invsqrt_pd(rsq33);
285
286 rinvsq00 = gmx_mm_inv_pd(rsq00);
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 if (gmx_mm_any_lt(rsq00,rcutoff2))
315 {
316
317 /* LENNARD-JONES DISPERSION/REPULSION */
318
319 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
320 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
321 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
322 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) ,
323 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
324 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
325
326 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
327
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 vvdw = _mm_and_pd(vvdw,cutoff_mask);
330 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
331
332 fscal = fvdw;
333
334 fscal = _mm_and_pd(fscal,cutoff_mask);
335
336 /* Calculate temporary vectorial force */
337 tx = _mm_mul_pd(fscal,dx00);
338 ty = _mm_mul_pd(fscal,dy00);
339 tz = _mm_mul_pd(fscal,dz00);
340
341 /* Update vectorial force */
342 fix0 = _mm_add_pd(fix0,tx);
343 fiy0 = _mm_add_pd(fiy0,ty);
344 fiz0 = _mm_add_pd(fiz0,tz);
345
346 fjx0 = _mm_add_pd(fjx0,tx);
347 fjy0 = _mm_add_pd(fjy0,ty);
348 fjz0 = _mm_add_pd(fjz0,tz);
349
350 }
351
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
355
356 if (gmx_mm_any_lt(rsq11,rcutoff2))
357 {
358
359 r11 = _mm_mul_pd(rsq11,rinv11);
360
361 /* EWALD ELECTROSTATICS */
362
363 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
364 ewrt = _mm_mul_pd(r11,ewtabscale);
365 ewitab = _mm_cvttpd_epi32(ewrt);
366 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
367 ewitab = _mm_slli_epi32(ewitab,2);
368 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
369 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
370 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
371 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
372 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
373 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
374 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
375 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
376 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
377 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
378
379 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
380
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velec = _mm_and_pd(velec,cutoff_mask);
383 velecsum = _mm_add_pd(velecsum,velec);
384
385 fscal = felec;
386
387 fscal = _mm_and_pd(fscal,cutoff_mask);
388
389 /* Calculate temporary vectorial force */
390 tx = _mm_mul_pd(fscal,dx11);
391 ty = _mm_mul_pd(fscal,dy11);
392 tz = _mm_mul_pd(fscal,dz11);
393
394 /* Update vectorial force */
395 fix1 = _mm_add_pd(fix1,tx);
396 fiy1 = _mm_add_pd(fiy1,ty);
397 fiz1 = _mm_add_pd(fiz1,tz);
398
399 fjx1 = _mm_add_pd(fjx1,tx);
400 fjy1 = _mm_add_pd(fjy1,ty);
401 fjz1 = _mm_add_pd(fjz1,tz);
402
403 }
404
405 /**************************
406 * CALCULATE INTERACTIONS *
407 **************************/
408
409 if (gmx_mm_any_lt(rsq12,rcutoff2))
410 {
411
412 r12 = _mm_mul_pd(rsq12,rinv12);
413
414 /* EWALD ELECTROSTATICS */
415
416 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
417 ewrt = _mm_mul_pd(r12,ewtabscale);
418 ewitab = _mm_cvttpd_epi32(ewrt);
419 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
420 ewitab = _mm_slli_epi32(ewitab,2);
421 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
422 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
423 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
424 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
425 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
426 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
427 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
428 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
429 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
430 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
431
432 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
433
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velec = _mm_and_pd(velec,cutoff_mask);
436 velecsum = _mm_add_pd(velecsum,velec);
437
438 fscal = felec;
439
440 fscal = _mm_and_pd(fscal,cutoff_mask);
441
442 /* Calculate temporary vectorial force */
443 tx = _mm_mul_pd(fscal,dx12);
444 ty = _mm_mul_pd(fscal,dy12);
445 tz = _mm_mul_pd(fscal,dz12);
446
447 /* Update vectorial force */
448 fix1 = _mm_add_pd(fix1,tx);
449 fiy1 = _mm_add_pd(fiy1,ty);
450 fiz1 = _mm_add_pd(fiz1,tz);
451
452 fjx2 = _mm_add_pd(fjx2,tx);
453 fjy2 = _mm_add_pd(fjy2,ty);
454 fjz2 = _mm_add_pd(fjz2,tz);
455
456 }
457
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
461
462 if (gmx_mm_any_lt(rsq13,rcutoff2))
463 {
464
465 r13 = _mm_mul_pd(rsq13,rinv13);
466
467 /* EWALD ELECTROSTATICS */
468
469 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
470 ewrt = _mm_mul_pd(r13,ewtabscale);
471 ewitab = _mm_cvttpd_epi32(ewrt);
472 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
473 ewitab = _mm_slli_epi32(ewitab,2);
474 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
475 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
476 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
477 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
478 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
479 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
480 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
481 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
482 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
483 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
484
485 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
486
487 /* Update potential sum for this i atom from the interaction with this j atom. */
488 velec = _mm_and_pd(velec,cutoff_mask);
489 velecsum = _mm_add_pd(velecsum,velec);
490
491 fscal = felec;
492
493 fscal = _mm_and_pd(fscal,cutoff_mask);
494
495 /* Calculate temporary vectorial force */
496 tx = _mm_mul_pd(fscal,dx13);
497 ty = _mm_mul_pd(fscal,dy13);
498 tz = _mm_mul_pd(fscal,dz13);
499
500 /* Update vectorial force */
501 fix1 = _mm_add_pd(fix1,tx);
502 fiy1 = _mm_add_pd(fiy1,ty);
503 fiz1 = _mm_add_pd(fiz1,tz);
504
505 fjx3 = _mm_add_pd(fjx3,tx);
506 fjy3 = _mm_add_pd(fjy3,ty);
507 fjz3 = _mm_add_pd(fjz3,tz);
508
509 }
510
511 /**************************
512 * CALCULATE INTERACTIONS *
513 **************************/
514
515 if (gmx_mm_any_lt(rsq21,rcutoff2))
516 {
517
518 r21 = _mm_mul_pd(rsq21,rinv21);
519
520 /* EWALD ELECTROSTATICS */
521
522 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
523 ewrt = _mm_mul_pd(r21,ewtabscale);
524 ewitab = _mm_cvttpd_epi32(ewrt);
525 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
526 ewitab = _mm_slli_epi32(ewitab,2);
527 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
528 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
529 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
530 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
531 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
532 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
533 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
534 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
535 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
536 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
537
538 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
539
540 /* Update potential sum for this i atom from the interaction with this j atom. */
541 velec = _mm_and_pd(velec,cutoff_mask);
542 velecsum = _mm_add_pd(velecsum,velec);
543
544 fscal = felec;
545
546 fscal = _mm_and_pd(fscal,cutoff_mask);
547
548 /* Calculate temporary vectorial force */
549 tx = _mm_mul_pd(fscal,dx21);
550 ty = _mm_mul_pd(fscal,dy21);
551 tz = _mm_mul_pd(fscal,dz21);
552
553 /* Update vectorial force */
554 fix2 = _mm_add_pd(fix2,tx);
555 fiy2 = _mm_add_pd(fiy2,ty);
556 fiz2 = _mm_add_pd(fiz2,tz);
557
558 fjx1 = _mm_add_pd(fjx1,tx);
559 fjy1 = _mm_add_pd(fjy1,ty);
560 fjz1 = _mm_add_pd(fjz1,tz);
561
562 }
563
564 /**************************
565 * CALCULATE INTERACTIONS *
566 **************************/
567
568 if (gmx_mm_any_lt(rsq22,rcutoff2))
569 {
570
571 r22 = _mm_mul_pd(rsq22,rinv22);
572
573 /* EWALD ELECTROSTATICS */
574
575 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
576 ewrt = _mm_mul_pd(r22,ewtabscale);
577 ewitab = _mm_cvttpd_epi32(ewrt);
578 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
579 ewitab = _mm_slli_epi32(ewitab,2);
580 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
581 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
582 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
583 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
584 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
585 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
586 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
587 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
588 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
589 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
590
591 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
592
593 /* Update potential sum for this i atom from the interaction with this j atom. */
594 velec = _mm_and_pd(velec,cutoff_mask);
595 velecsum = _mm_add_pd(velecsum,velec);
596
597 fscal = felec;
598
599 fscal = _mm_and_pd(fscal,cutoff_mask);
600
601 /* Calculate temporary vectorial force */
602 tx = _mm_mul_pd(fscal,dx22);
603 ty = _mm_mul_pd(fscal,dy22);
604 tz = _mm_mul_pd(fscal,dz22);
605
606 /* Update vectorial force */
607 fix2 = _mm_add_pd(fix2,tx);
608 fiy2 = _mm_add_pd(fiy2,ty);
609 fiz2 = _mm_add_pd(fiz2,tz);
610
611 fjx2 = _mm_add_pd(fjx2,tx);
612 fjy2 = _mm_add_pd(fjy2,ty);
613 fjz2 = _mm_add_pd(fjz2,tz);
614
615 }
616
617 /**************************
618 * CALCULATE INTERACTIONS *
619 **************************/
620
621 if (gmx_mm_any_lt(rsq23,rcutoff2))
622 {
623
624 r23 = _mm_mul_pd(rsq23,rinv23);
625
626 /* EWALD ELECTROSTATICS */
627
628 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
629 ewrt = _mm_mul_pd(r23,ewtabscale);
630 ewitab = _mm_cvttpd_epi32(ewrt);
631 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
632 ewitab = _mm_slli_epi32(ewitab,2);
633 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
634 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
635 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
636 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
637 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
638 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
639 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
640 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
641 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
642 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
643
644 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
645
646 /* Update potential sum for this i atom from the interaction with this j atom. */
647 velec = _mm_and_pd(velec,cutoff_mask);
648 velecsum = _mm_add_pd(velecsum,velec);
649
650 fscal = felec;
651
652 fscal = _mm_and_pd(fscal,cutoff_mask);
653
654 /* Calculate temporary vectorial force */
655 tx = _mm_mul_pd(fscal,dx23);
656 ty = _mm_mul_pd(fscal,dy23);
657 tz = _mm_mul_pd(fscal,dz23);
658
659 /* Update vectorial force */
660 fix2 = _mm_add_pd(fix2,tx);
661 fiy2 = _mm_add_pd(fiy2,ty);
662 fiz2 = _mm_add_pd(fiz2,tz);
663
664 fjx3 = _mm_add_pd(fjx3,tx);
665 fjy3 = _mm_add_pd(fjy3,ty);
666 fjz3 = _mm_add_pd(fjz3,tz);
667
668 }
669
670 /**************************
671 * CALCULATE INTERACTIONS *
672 **************************/
673
674 if (gmx_mm_any_lt(rsq31,rcutoff2))
675 {
676
677 r31 = _mm_mul_pd(rsq31,rinv31);
678
679 /* EWALD ELECTROSTATICS */
680
681 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
682 ewrt = _mm_mul_pd(r31,ewtabscale);
683 ewitab = _mm_cvttpd_epi32(ewrt);
684 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
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(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
695 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
696
697 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
698
699 /* Update potential sum for this i atom from the interaction with this j atom. */
700 velec = _mm_and_pd(velec,cutoff_mask);
701 velecsum = _mm_add_pd(velecsum,velec);
702
703 fscal = felec;
704
705 fscal = _mm_and_pd(fscal,cutoff_mask);
706
707 /* Calculate temporary vectorial force */
708 tx = _mm_mul_pd(fscal,dx31);
709 ty = _mm_mul_pd(fscal,dy31);
710 tz = _mm_mul_pd(fscal,dz31);
711
712 /* Update vectorial force */
713 fix3 = _mm_add_pd(fix3,tx);
714 fiy3 = _mm_add_pd(fiy3,ty);
715 fiz3 = _mm_add_pd(fiz3,tz);
716
717 fjx1 = _mm_add_pd(fjx1,tx);
718 fjy1 = _mm_add_pd(fjy1,ty);
719 fjz1 = _mm_add_pd(fjz1,tz);
720
721 }
722
723 /**************************
724 * CALCULATE INTERACTIONS *
725 **************************/
726
727 if (gmx_mm_any_lt(rsq32,rcutoff2))
728 {
729
730 r32 = _mm_mul_pd(rsq32,rinv32);
731
732 /* EWALD ELECTROSTATICS */
733
734 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
735 ewrt = _mm_mul_pd(r32,ewtabscale);
736 ewitab = _mm_cvttpd_epi32(ewrt);
737 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
738 ewitab = _mm_slli_epi32(ewitab,2);
739 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
740 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
741 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
742 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
743 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
744 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
745 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
746 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
747 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
748 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
749
750 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
751
752 /* Update potential sum for this i atom from the interaction with this j atom. */
753 velec = _mm_and_pd(velec,cutoff_mask);
754 velecsum = _mm_add_pd(velecsum,velec);
755
756 fscal = felec;
757
758 fscal = _mm_and_pd(fscal,cutoff_mask);
759
760 /* Calculate temporary vectorial force */
761 tx = _mm_mul_pd(fscal,dx32);
762 ty = _mm_mul_pd(fscal,dy32);
763 tz = _mm_mul_pd(fscal,dz32);
764
765 /* Update vectorial force */
766 fix3 = _mm_add_pd(fix3,tx);
767 fiy3 = _mm_add_pd(fiy3,ty);
768 fiz3 = _mm_add_pd(fiz3,tz);
769
770 fjx2 = _mm_add_pd(fjx2,tx);
771 fjy2 = _mm_add_pd(fjy2,ty);
772 fjz2 = _mm_add_pd(fjz2,tz);
773
774 }
775
776 /**************************
777 * CALCULATE INTERACTIONS *
778 **************************/
779
780 if (gmx_mm_any_lt(rsq33,rcutoff2))
781 {
782
783 r33 = _mm_mul_pd(rsq33,rinv33);
784
785 /* EWALD ELECTROSTATICS */
786
787 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
788 ewrt = _mm_mul_pd(r33,ewtabscale);
789 ewitab = _mm_cvttpd_epi32(ewrt);
790 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
791 ewitab = _mm_slli_epi32(ewitab,2);
792 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
793 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
794 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
795 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
796 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
797 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
798 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
799 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
800 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
801 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
802
803 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
804
805 /* Update potential sum for this i atom from the interaction with this j atom. */
806 velec = _mm_and_pd(velec,cutoff_mask);
807 velecsum = _mm_add_pd(velecsum,velec);
808
809 fscal = felec;
810
811 fscal = _mm_and_pd(fscal,cutoff_mask);
812
813 /* Calculate temporary vectorial force */
814 tx = _mm_mul_pd(fscal,dx33);
815 ty = _mm_mul_pd(fscal,dy33);
816 tz = _mm_mul_pd(fscal,dz33);
817
818 /* Update vectorial force */
819 fix3 = _mm_add_pd(fix3,tx);
820 fiy3 = _mm_add_pd(fiy3,ty);
821 fiz3 = _mm_add_pd(fiz3,tz);
822
823 fjx3 = _mm_add_pd(fjx3,tx);
824 fjy3 = _mm_add_pd(fjy3,ty);
825 fjz3 = _mm_add_pd(fjz3,tz);
826
827 }
828
829 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);
830
831 /* Inner loop uses 458 flops */
832 }
833
834 if(jidx<j_index_end)
835 {
836
837 jnrA = jjnr[jidx];
838 j_coord_offsetA = DIM*jnrA;
839
840 /* load j atom coordinates */
841 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
842 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
843 &jy2,&jz2,&jx3,&jy3,&jz3);
844
845 /* Calculate displacement vector */
846 dx00 = _mm_sub_pd(ix0,jx0);
847 dy00 = _mm_sub_pd(iy0,jy0);
848 dz00 = _mm_sub_pd(iz0,jz0);
849 dx11 = _mm_sub_pd(ix1,jx1);
850 dy11 = _mm_sub_pd(iy1,jy1);
851 dz11 = _mm_sub_pd(iz1,jz1);
852 dx12 = _mm_sub_pd(ix1,jx2);
853 dy12 = _mm_sub_pd(iy1,jy2);
854 dz12 = _mm_sub_pd(iz1,jz2);
855 dx13 = _mm_sub_pd(ix1,jx3);
856 dy13 = _mm_sub_pd(iy1,jy3);
857 dz13 = _mm_sub_pd(iz1,jz3);
858 dx21 = _mm_sub_pd(ix2,jx1);
859 dy21 = _mm_sub_pd(iy2,jy1);
860 dz21 = _mm_sub_pd(iz2,jz1);
861 dx22 = _mm_sub_pd(ix2,jx2);
862 dy22 = _mm_sub_pd(iy2,jy2);
863 dz22 = _mm_sub_pd(iz2,jz2);
864 dx23 = _mm_sub_pd(ix2,jx3);
865 dy23 = _mm_sub_pd(iy2,jy3);
866 dz23 = _mm_sub_pd(iz2,jz3);
867 dx31 = _mm_sub_pd(ix3,jx1);
868 dy31 = _mm_sub_pd(iy3,jy1);
869 dz31 = _mm_sub_pd(iz3,jz1);
870 dx32 = _mm_sub_pd(ix3,jx2);
871 dy32 = _mm_sub_pd(iy3,jy2);
872 dz32 = _mm_sub_pd(iz3,jz2);
873 dx33 = _mm_sub_pd(ix3,jx3);
874 dy33 = _mm_sub_pd(iy3,jy3);
875 dz33 = _mm_sub_pd(iz3,jz3);
876
877 /* Calculate squared distance and things based on it */
878 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
879 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
880 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
881 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
882 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
883 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
884 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
885 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
886 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
887 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
888
889 rinv11 = gmx_mm_invsqrt_pd(rsq11);
890 rinv12 = gmx_mm_invsqrt_pd(rsq12);
891 rinv13 = gmx_mm_invsqrt_pd(rsq13);
892 rinv21 = gmx_mm_invsqrt_pd(rsq21);
893 rinv22 = gmx_mm_invsqrt_pd(rsq22);
894 rinv23 = gmx_mm_invsqrt_pd(rsq23);
895 rinv31 = gmx_mm_invsqrt_pd(rsq31);
896 rinv32 = gmx_mm_invsqrt_pd(rsq32);
897 rinv33 = gmx_mm_invsqrt_pd(rsq33);
898
899 rinvsq00 = gmx_mm_inv_pd(rsq00);
900 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
901 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
902 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
903 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
904 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
905 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
906 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
907 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
908 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
909
910 fjx0 = _mm_setzero_pd();
911 fjy0 = _mm_setzero_pd();
912 fjz0 = _mm_setzero_pd();
913 fjx1 = _mm_setzero_pd();
914 fjy1 = _mm_setzero_pd();
915 fjz1 = _mm_setzero_pd();
916 fjx2 = _mm_setzero_pd();
917 fjy2 = _mm_setzero_pd();
918 fjz2 = _mm_setzero_pd();
919 fjx3 = _mm_setzero_pd();
920 fjy3 = _mm_setzero_pd();
921 fjz3 = _mm_setzero_pd();
922
923 /**************************
924 * CALCULATE INTERACTIONS *
925 **************************/
926
927 if (gmx_mm_any_lt(rsq00,rcutoff2))
928 {
929
930 /* LENNARD-JONES DISPERSION/REPULSION */
931
932 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
933 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
934 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
935 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) ,
936 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
937 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
938
939 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
940
941 /* Update potential sum for this i atom from the interaction with this j atom. */
942 vvdw = _mm_and_pd(vvdw,cutoff_mask);
943 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
944 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
945
946 fscal = fvdw;
947
948 fscal = _mm_and_pd(fscal,cutoff_mask);
949
950 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
951
952 /* Calculate temporary vectorial force */
953 tx = _mm_mul_pd(fscal,dx00);
954 ty = _mm_mul_pd(fscal,dy00);
955 tz = _mm_mul_pd(fscal,dz00);
956
957 /* Update vectorial force */
958 fix0 = _mm_add_pd(fix0,tx);
959 fiy0 = _mm_add_pd(fiy0,ty);
960 fiz0 = _mm_add_pd(fiz0,tz);
961
962 fjx0 = _mm_add_pd(fjx0,tx);
963 fjy0 = _mm_add_pd(fjy0,ty);
964 fjz0 = _mm_add_pd(fjz0,tz);
965
966 }
967
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
971
972 if (gmx_mm_any_lt(rsq11,rcutoff2))
973 {
974
975 r11 = _mm_mul_pd(rsq11,rinv11);
976
977 /* EWALD ELECTROSTATICS */
978
979 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
980 ewrt = _mm_mul_pd(r11,ewtabscale);
981 ewitab = _mm_cvttpd_epi32(ewrt);
982 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
983 ewitab = _mm_slli_epi32(ewitab,2);
984 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
985 ewtabD = _mm_setzero_pd();
986 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
987 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
988 ewtabFn = _mm_setzero_pd();
989 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
990 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
991 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
992 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
993 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
994
995 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
996
997 /* Update potential sum for this i atom from the interaction with this j atom. */
998 velec = _mm_and_pd(velec,cutoff_mask);
999 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1000 velecsum = _mm_add_pd(velecsum,velec);
1001
1002 fscal = felec;
1003
1004 fscal = _mm_and_pd(fscal,cutoff_mask);
1005
1006 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1007
1008 /* Calculate temporary vectorial force */
1009 tx = _mm_mul_pd(fscal,dx11);
1010 ty = _mm_mul_pd(fscal,dy11);
1011 tz = _mm_mul_pd(fscal,dz11);
1012
1013 /* Update vectorial force */
1014 fix1 = _mm_add_pd(fix1,tx);
1015 fiy1 = _mm_add_pd(fiy1,ty);
1016 fiz1 = _mm_add_pd(fiz1,tz);
1017
1018 fjx1 = _mm_add_pd(fjx1,tx);
1019 fjy1 = _mm_add_pd(fjy1,ty);
1020 fjz1 = _mm_add_pd(fjz1,tz);
1021
1022 }
1023
1024 /**************************
1025 * CALCULATE INTERACTIONS *
1026 **************************/
1027
1028 if (gmx_mm_any_lt(rsq12,rcutoff2))
1029 {
1030
1031 r12 = _mm_mul_pd(rsq12,rinv12);
1032
1033 /* EWALD ELECTROSTATICS */
1034
1035 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1036 ewrt = _mm_mul_pd(r12,ewtabscale);
1037 ewitab = _mm_cvttpd_epi32(ewrt);
1038 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1039 ewitab = _mm_slli_epi32(ewitab,2);
1040 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1041 ewtabD = _mm_setzero_pd();
1042 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1043 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1044 ewtabFn = _mm_setzero_pd();
1045 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1046 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1047 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1048 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
1049 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1050
1051 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1052
1053 /* Update potential sum for this i atom from the interaction with this j atom. */
1054 velec = _mm_and_pd(velec,cutoff_mask);
1055 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1056 velecsum = _mm_add_pd(velecsum,velec);
1057
1058 fscal = felec;
1059
1060 fscal = _mm_and_pd(fscal,cutoff_mask);
1061
1062 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1063
1064 /* Calculate temporary vectorial force */
1065 tx = _mm_mul_pd(fscal,dx12);
1066 ty = _mm_mul_pd(fscal,dy12);
1067 tz = _mm_mul_pd(fscal,dz12);
1068
1069 /* Update vectorial force */
1070 fix1 = _mm_add_pd(fix1,tx);
1071 fiy1 = _mm_add_pd(fiy1,ty);
1072 fiz1 = _mm_add_pd(fiz1,tz);
1073
1074 fjx2 = _mm_add_pd(fjx2,tx);
1075 fjy2 = _mm_add_pd(fjy2,ty);
1076 fjz2 = _mm_add_pd(fjz2,tz);
1077
1078 }
1079
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1083
1084 if (gmx_mm_any_lt(rsq13,rcutoff2))
1085 {
1086
1087 r13 = _mm_mul_pd(rsq13,rinv13);
1088
1089 /* EWALD ELECTROSTATICS */
1090
1091 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1092 ewrt = _mm_mul_pd(r13,ewtabscale);
1093 ewitab = _mm_cvttpd_epi32(ewrt);
1094 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1095 ewitab = _mm_slli_epi32(ewitab,2);
1096 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1097 ewtabD = _mm_setzero_pd();
1098 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1099 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1100 ewtabFn = _mm_setzero_pd();
1101 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1102 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1103 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1104 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
1105 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1106
1107 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1108
1109 /* Update potential sum for this i atom from the interaction with this j atom. */
1110 velec = _mm_and_pd(velec,cutoff_mask);
1111 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1112 velecsum = _mm_add_pd(velecsum,velec);
1113
1114 fscal = felec;
1115
1116 fscal = _mm_and_pd(fscal,cutoff_mask);
1117
1118 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1119
1120 /* Calculate temporary vectorial force */
1121 tx = _mm_mul_pd(fscal,dx13);
1122 ty = _mm_mul_pd(fscal,dy13);
1123 tz = _mm_mul_pd(fscal,dz13);
1124
1125 /* Update vectorial force */
1126 fix1 = _mm_add_pd(fix1,tx);
1127 fiy1 = _mm_add_pd(fiy1,ty);
1128 fiz1 = _mm_add_pd(fiz1,tz);
1129
1130 fjx3 = _mm_add_pd(fjx3,tx);
1131 fjy3 = _mm_add_pd(fjy3,ty);
1132 fjz3 = _mm_add_pd(fjz3,tz);
1133
1134 }
1135
1136 /**************************
1137 * CALCULATE INTERACTIONS *
1138 **************************/
1139
1140 if (gmx_mm_any_lt(rsq21,rcutoff2))
1141 {
1142
1143 r21 = _mm_mul_pd(rsq21,rinv21);
1144
1145 /* EWALD ELECTROSTATICS */
1146
1147 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1148 ewrt = _mm_mul_pd(r21,ewtabscale);
1149 ewitab = _mm_cvttpd_epi32(ewrt);
1150 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1151 ewitab = _mm_slli_epi32(ewitab,2);
1152 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1153 ewtabD = _mm_setzero_pd();
1154 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1155 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1156 ewtabFn = _mm_setzero_pd();
1157 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1158 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1159 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1160 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1161 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1162
1163 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1164
1165 /* Update potential sum for this i atom from the interaction with this j atom. */
1166 velec = _mm_and_pd(velec,cutoff_mask);
1167 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1168 velecsum = _mm_add_pd(velecsum,velec);
1169
1170 fscal = felec;
1171
1172 fscal = _mm_and_pd(fscal,cutoff_mask);
1173
1174 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1175
1176 /* Calculate temporary vectorial force */
1177 tx = _mm_mul_pd(fscal,dx21);
1178 ty = _mm_mul_pd(fscal,dy21);
1179 tz = _mm_mul_pd(fscal,dz21);
1180
1181 /* Update vectorial force */
1182 fix2 = _mm_add_pd(fix2,tx);
1183 fiy2 = _mm_add_pd(fiy2,ty);
1184 fiz2 = _mm_add_pd(fiz2,tz);
1185
1186 fjx1 = _mm_add_pd(fjx1,tx);
1187 fjy1 = _mm_add_pd(fjy1,ty);
1188 fjz1 = _mm_add_pd(fjz1,tz);
1189
1190 }
1191
1192 /**************************
1193 * CALCULATE INTERACTIONS *
1194 **************************/
1195
1196 if (gmx_mm_any_lt(rsq22,rcutoff2))
1197 {
1198
1199 r22 = _mm_mul_pd(rsq22,rinv22);
1200
1201 /* EWALD ELECTROSTATICS */
1202
1203 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1204 ewrt = _mm_mul_pd(r22,ewtabscale);
1205 ewitab = _mm_cvttpd_epi32(ewrt);
1206 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1207 ewitab = _mm_slli_epi32(ewitab,2);
1208 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1209 ewtabD = _mm_setzero_pd();
1210 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1211 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1212 ewtabFn = _mm_setzero_pd();
1213 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1214 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1215 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1216 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1217 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1218
1219 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1220
1221 /* Update potential sum for this i atom from the interaction with this j atom. */
1222 velec = _mm_and_pd(velec,cutoff_mask);
1223 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1224 velecsum = _mm_add_pd(velecsum,velec);
1225
1226 fscal = felec;
1227
1228 fscal = _mm_and_pd(fscal,cutoff_mask);
1229
1230 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1231
1232 /* Calculate temporary vectorial force */
1233 tx = _mm_mul_pd(fscal,dx22);
1234 ty = _mm_mul_pd(fscal,dy22);
1235 tz = _mm_mul_pd(fscal,dz22);
1236
1237 /* Update vectorial force */
1238 fix2 = _mm_add_pd(fix2,tx);
1239 fiy2 = _mm_add_pd(fiy2,ty);
1240 fiz2 = _mm_add_pd(fiz2,tz);
1241
1242 fjx2 = _mm_add_pd(fjx2,tx);
1243 fjy2 = _mm_add_pd(fjy2,ty);
1244 fjz2 = _mm_add_pd(fjz2,tz);
1245
1246 }
1247
1248 /**************************
1249 * CALCULATE INTERACTIONS *
1250 **************************/
1251
1252 if (gmx_mm_any_lt(rsq23,rcutoff2))
1253 {
1254
1255 r23 = _mm_mul_pd(rsq23,rinv23);
1256
1257 /* EWALD ELECTROSTATICS */
1258
1259 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1260 ewrt = _mm_mul_pd(r23,ewtabscale);
1261 ewitab = _mm_cvttpd_epi32(ewrt);
1262 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1263 ewitab = _mm_slli_epi32(ewitab,2);
1264 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1265 ewtabD = _mm_setzero_pd();
1266 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1267 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1268 ewtabFn = _mm_setzero_pd();
1269 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1270 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1271 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1272 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
1273 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1274
1275 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1276
1277 /* Update potential sum for this i atom from the interaction with this j atom. */
1278 velec = _mm_and_pd(velec,cutoff_mask);
1279 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1280 velecsum = _mm_add_pd(velecsum,velec);
1281
1282 fscal = felec;
1283
1284 fscal = _mm_and_pd(fscal,cutoff_mask);
1285
1286 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1287
1288 /* Calculate temporary vectorial force */
1289 tx = _mm_mul_pd(fscal,dx23);
1290 ty = _mm_mul_pd(fscal,dy23);
1291 tz = _mm_mul_pd(fscal,dz23);
1292
1293 /* Update vectorial force */
1294 fix2 = _mm_add_pd(fix2,tx);
1295 fiy2 = _mm_add_pd(fiy2,ty);
1296 fiz2 = _mm_add_pd(fiz2,tz);
1297
1298 fjx3 = _mm_add_pd(fjx3,tx);
1299 fjy3 = _mm_add_pd(fjy3,ty);
1300 fjz3 = _mm_add_pd(fjz3,tz);
1301
1302 }
1303
1304 /**************************
1305 * CALCULATE INTERACTIONS *
1306 **************************/
1307
1308 if (gmx_mm_any_lt(rsq31,rcutoff2))
1309 {
1310
1311 r31 = _mm_mul_pd(rsq31,rinv31);
1312
1313 /* EWALD ELECTROSTATICS */
1314
1315 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1316 ewrt = _mm_mul_pd(r31,ewtabscale);
1317 ewitab = _mm_cvttpd_epi32(ewrt);
1318 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1319 ewitab = _mm_slli_epi32(ewitab,2);
1320 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1321 ewtabD = _mm_setzero_pd();
1322 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1323 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1324 ewtabFn = _mm_setzero_pd();
1325 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1326 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1327 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1328 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
1329 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1330
1331 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1332
1333 /* Update potential sum for this i atom from the interaction with this j atom. */
1334 velec = _mm_and_pd(velec,cutoff_mask);
1335 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1336 velecsum = _mm_add_pd(velecsum,velec);
1337
1338 fscal = felec;
1339
1340 fscal = _mm_and_pd(fscal,cutoff_mask);
1341
1342 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1343
1344 /* Calculate temporary vectorial force */
1345 tx = _mm_mul_pd(fscal,dx31);
1346 ty = _mm_mul_pd(fscal,dy31);
1347 tz = _mm_mul_pd(fscal,dz31);
1348
1349 /* Update vectorial force */
1350 fix3 = _mm_add_pd(fix3,tx);
1351 fiy3 = _mm_add_pd(fiy3,ty);
1352 fiz3 = _mm_add_pd(fiz3,tz);
1353
1354 fjx1 = _mm_add_pd(fjx1,tx);
1355 fjy1 = _mm_add_pd(fjy1,ty);
1356 fjz1 = _mm_add_pd(fjz1,tz);
1357
1358 }
1359
1360 /**************************
1361 * CALCULATE INTERACTIONS *
1362 **************************/
1363
1364 if (gmx_mm_any_lt(rsq32,rcutoff2))
1365 {
1366
1367 r32 = _mm_mul_pd(rsq32,rinv32);
1368
1369 /* EWALD ELECTROSTATICS */
1370
1371 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1372 ewrt = _mm_mul_pd(r32,ewtabscale);
1373 ewitab = _mm_cvttpd_epi32(ewrt);
1374 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1375 ewitab = _mm_slli_epi32(ewitab,2);
1376 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1377 ewtabD = _mm_setzero_pd();
1378 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1379 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1380 ewtabFn = _mm_setzero_pd();
1381 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1382 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1383 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1384 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
1385 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1386
1387 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1388
1389 /* Update potential sum for this i atom from the interaction with this j atom. */
1390 velec = _mm_and_pd(velec,cutoff_mask);
1391 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1392 velecsum = _mm_add_pd(velecsum,velec);
1393
1394 fscal = felec;
1395
1396 fscal = _mm_and_pd(fscal,cutoff_mask);
1397
1398 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1399
1400 /* Calculate temporary vectorial force */
1401 tx = _mm_mul_pd(fscal,dx32);
1402 ty = _mm_mul_pd(fscal,dy32);
1403 tz = _mm_mul_pd(fscal,dz32);
1404
1405 /* Update vectorial force */
1406 fix3 = _mm_add_pd(fix3,tx);
1407 fiy3 = _mm_add_pd(fiy3,ty);
1408 fiz3 = _mm_add_pd(fiz3,tz);
1409
1410 fjx2 = _mm_add_pd(fjx2,tx);
1411 fjy2 = _mm_add_pd(fjy2,ty);
1412 fjz2 = _mm_add_pd(fjz2,tz);
1413
1414 }
1415
1416 /**************************
1417 * CALCULATE INTERACTIONS *
1418 **************************/
1419
1420 if (gmx_mm_any_lt(rsq33,rcutoff2))
1421 {
1422
1423 r33 = _mm_mul_pd(rsq33,rinv33);
1424
1425 /* EWALD ELECTROSTATICS */
1426
1427 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1428 ewrt = _mm_mul_pd(r33,ewtabscale);
1429 ewitab = _mm_cvttpd_epi32(ewrt);
1430 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1431 ewitab = _mm_slli_epi32(ewitab,2);
1432 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1433 ewtabD = _mm_setzero_pd();
1434 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1435 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1436 ewtabFn = _mm_setzero_pd();
1437 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1438 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1439 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1440 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
1441 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1442
1443 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1444
1445 /* Update potential sum for this i atom from the interaction with this j atom. */
1446 velec = _mm_and_pd(velec,cutoff_mask);
1447 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1448 velecsum = _mm_add_pd(velecsum,velec);
1449
1450 fscal = felec;
1451
1452 fscal = _mm_and_pd(fscal,cutoff_mask);
1453
1454 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1455
1456 /* Calculate temporary vectorial force */
1457 tx = _mm_mul_pd(fscal,dx33);
1458 ty = _mm_mul_pd(fscal,dy33);
1459 tz = _mm_mul_pd(fscal,dz33);
1460
1461 /* Update vectorial force */
1462 fix3 = _mm_add_pd(fix3,tx);
1463 fiy3 = _mm_add_pd(fiy3,ty);
1464 fiz3 = _mm_add_pd(fiz3,tz);
1465
1466 fjx3 = _mm_add_pd(fjx3,tx);
1467 fjy3 = _mm_add_pd(fjy3,ty);
1468 fjz3 = _mm_add_pd(fjz3,tz);
1469
1470 }
1471
1472 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1473
1474 /* Inner loop uses 458 flops */
1475 }
1476
1477 /* End of innermost loop */
1478
1479 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1480 f+i_coord_offset,fshift+i_shift_offset);
1481
1482 ggid = gid[iidx];
1483 /* Update potential energies */
1484 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1485 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1486
1487 /* Increment number of inner iterations */
1488 inneriter += j_index_end - j_index_start;
1489
1490 /* Outer loop uses 26 flops */
1491 }
1492
1493 /* Increment number of outer iterations */
1494 outeriter += nri;
1495
1496 /* Update outer/inner flops */
1497
1498 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*458);
1499 }
1500 /*
1501 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sse4_1_double
1502 * Electrostatics interaction: Ewald
1503 * VdW interaction: LennardJones
1504 * Geometry: Water4-Water4
1505 * Calculate force/pot: Force
1506 */
1507 void
1508 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sse4_1_double
1509 (t_nblist * gmx_restrict nlist,
1510 rvec * gmx_restrict xx,
1511 rvec * gmx_restrict ff,
1512 t_forcerec * gmx_restrict fr,
1513 t_mdatoms * gmx_restrict mdatoms,
1514 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1515 t_nrnb * gmx_restrict nrnb)
1516 {
1517 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1518 * just 0 for non-waters.
1519 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1520 * jnr indices corresponding to data put in the four positions in the SIMD register.
1521 */
1522 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1523 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1524 int jnrA,jnrB;
1525 int j_coord_offsetA,j_coord_offsetB;
1526 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1527 real rcutoff_scalar;
1528 real *shiftvec,*fshift,*x,*f;
1529 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1530 int vdwioffset0;
1531 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1532 int vdwioffset1;
1533 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1534 int vdwioffset2;
1535 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1536 int vdwioffset3;
1537 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1538 int vdwjidx0A,vdwjidx0B;
1539 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1540 int vdwjidx1A,vdwjidx1B;
1541 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1542 int vdwjidx2A,vdwjidx2B;
1543 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1544 int vdwjidx3A,vdwjidx3B;
1545 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1546 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1547 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1548 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1549 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1550 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1551 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1552 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1553 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1554 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1555 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1556 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1557 real *charge;
1558 int nvdwtype;
1559 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1560 int *vdwtype;
1561 real *vdwparam;
1562 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1563 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1564 __m128i ewitab;
1565 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1566 real *ewtab;
1567 __m128d dummy_mask,cutoff_mask;
1568 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1569 __m128d one = _mm_set1_pd(1.0);
1570 __m128d two = _mm_set1_pd(2.0);
1571 x = xx[0];
1572 f = ff[0];
1573
1574 nri = nlist->nri;
1575 iinr = nlist->iinr;
1576 jindex = nlist->jindex;
1577 jjnr = nlist->jjnr;
1578 shiftidx = nlist->shift;
1579 gid = nlist->gid;
1580 shiftvec = fr->shift_vec[0];
1581 fshift = fr->fshift[0];
1582 facel = _mm_set1_pd(fr->epsfac);
1583 charge = mdatoms->chargeA;
1584 nvdwtype = fr->ntype;
1585 vdwparam = fr->nbfp;
1586 vdwtype = mdatoms->typeA;
1587
1588 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1589 ewtab = fr->ic->tabq_coul_F;
1590 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1591 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1592
1593 /* Setup water-specific parameters */
1594 inr = nlist->iinr[0];
1595 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1596 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1597 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1598 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1599
1600 jq1 = _mm_set1_pd(charge[inr+1]);
1601 jq2 = _mm_set1_pd(charge[inr+2]);
1602 jq3 = _mm_set1_pd(charge[inr+3]);
1603 vdwjidx0A = 2*vdwtype[inr+0];
1604 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1605 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1606 qq11 = _mm_mul_pd(iq1,jq1);
1607 qq12 = _mm_mul_pd(iq1,jq2);
1608 qq13 = _mm_mul_pd(iq1,jq3);
1609 qq21 = _mm_mul_pd(iq2,jq1);
1610 qq22 = _mm_mul_pd(iq2,jq2);
1611 qq23 = _mm_mul_pd(iq2,jq3);
1612 qq31 = _mm_mul_pd(iq3,jq1);
1613 qq32 = _mm_mul_pd(iq3,jq2);
1614 qq33 = _mm_mul_pd(iq3,jq3);
1615
1616 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1617 rcutoff_scalar = fr->rcoulomb;
1618 rcutoff = _mm_set1_pd(rcutoff_scalar);
1619 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1620
1621 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1622 rvdw = _mm_set1_pd(fr->rvdw);
1623
1624 /* Avoid stupid compiler warnings */
1625 jnrA = jnrB = 0;
1626 j_coord_offsetA = 0;
1627 j_coord_offsetB = 0;
1628
1629 outeriter = 0;
1630 inneriter = 0;
1631
1632 /* Start outer loop over neighborlists */
1633 for(iidx=0; iidx<nri; iidx++)
1634 {
1635 /* Load shift vector for this list */
1636 i_shift_offset = DIM*shiftidx[iidx];
1637
1638 /* Load limits for loop over neighbors */
1639 j_index_start = jindex[iidx];
1640 j_index_end = jindex[iidx+1];
1641
1642 /* Get outer coordinate index */
1643 inr = iinr[iidx];
1644 i_coord_offset = DIM*inr;
1645
1646 /* Load i particle coords and add shift vector */
1647 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1648 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1649
1650 fix0 = _mm_setzero_pd();
1651 fiy0 = _mm_setzero_pd();
1652 fiz0 = _mm_setzero_pd();
1653 fix1 = _mm_setzero_pd();
1654 fiy1 = _mm_setzero_pd();
1655 fiz1 = _mm_setzero_pd();
1656 fix2 = _mm_setzero_pd();
1657 fiy2 = _mm_setzero_pd();
1658 fiz2 = _mm_setzero_pd();
1659 fix3 = _mm_setzero_pd();
1660 fiy3 = _mm_setzero_pd();
1661 fiz3 = _mm_setzero_pd();
1662
1663 /* Start inner kernel loop */
1664 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1665 {
1666
1667 /* Get j neighbor index, and coordinate index */
1668 jnrA = jjnr[jidx];
1669 jnrB = jjnr[jidx+1];
1670 j_coord_offsetA = DIM*jnrA;
1671 j_coord_offsetB = DIM*jnrB;
1672
1673 /* load j atom coordinates */
1674 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1675 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1676 &jy2,&jz2,&jx3,&jy3,&jz3);
1677
1678 /* Calculate displacement vector */
1679 dx00 = _mm_sub_pd(ix0,jx0);
1680 dy00 = _mm_sub_pd(iy0,jy0);
1681 dz00 = _mm_sub_pd(iz0,jz0);
1682 dx11 = _mm_sub_pd(ix1,jx1);
1683 dy11 = _mm_sub_pd(iy1,jy1);
1684 dz11 = _mm_sub_pd(iz1,jz1);
1685 dx12 = _mm_sub_pd(ix1,jx2);
1686 dy12 = _mm_sub_pd(iy1,jy2);
1687 dz12 = _mm_sub_pd(iz1,jz2);
1688 dx13 = _mm_sub_pd(ix1,jx3);
1689 dy13 = _mm_sub_pd(iy1,jy3);
1690 dz13 = _mm_sub_pd(iz1,jz3);
1691 dx21 = _mm_sub_pd(ix2,jx1);
1692 dy21 = _mm_sub_pd(iy2,jy1);
1693 dz21 = _mm_sub_pd(iz2,jz1);
1694 dx22 = _mm_sub_pd(ix2,jx2);
1695 dy22 = _mm_sub_pd(iy2,jy2);
1696 dz22 = _mm_sub_pd(iz2,jz2);
1697 dx23 = _mm_sub_pd(ix2,jx3);
1698 dy23 = _mm_sub_pd(iy2,jy3);
1699 dz23 = _mm_sub_pd(iz2,jz3);
1700 dx31 = _mm_sub_pd(ix3,jx1);
1701 dy31 = _mm_sub_pd(iy3,jy1);
1702 dz31 = _mm_sub_pd(iz3,jz1);
1703 dx32 = _mm_sub_pd(ix3,jx2);
1704 dy32 = _mm_sub_pd(iy3,jy2);
1705 dz32 = _mm_sub_pd(iz3,jz2);
1706 dx33 = _mm_sub_pd(ix3,jx3);
1707 dy33 = _mm_sub_pd(iy3,jy3);
1708 dz33 = _mm_sub_pd(iz3,jz3);
1709
1710 /* Calculate squared distance and things based on it */
1711 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1712 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1713 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1714 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1715 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1716 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1717 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1718 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1719 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1720 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1721
1722 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1723 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1724 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1725 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1726 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1727 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1728 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1729 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1730 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1731
1732 rinvsq00 = gmx_mm_inv_pd(rsq00);
1733 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1734 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1735 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1736 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1737 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1738 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1739 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1740 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1741 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1742
1743 fjx0 = _mm_setzero_pd();
1744 fjy0 = _mm_setzero_pd();
1745 fjz0 = _mm_setzero_pd();
1746 fjx1 = _mm_setzero_pd();
1747 fjy1 = _mm_setzero_pd();
1748 fjz1 = _mm_setzero_pd();
1749 fjx2 = _mm_setzero_pd();
1750 fjy2 = _mm_setzero_pd();
1751 fjz2 = _mm_setzero_pd();
1752 fjx3 = _mm_setzero_pd();
1753 fjy3 = _mm_setzero_pd();
1754 fjz3 = _mm_setzero_pd();
1755
1756 /**************************
1757 * CALCULATE INTERACTIONS *
1758 **************************/
1759
1760 if (gmx_mm_any_lt(rsq00,rcutoff2))
1761 {
1762
1763 /* LENNARD-JONES DISPERSION/REPULSION */
1764
1765 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1766 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1767
1768 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1769
1770 fscal = fvdw;
1771
1772 fscal = _mm_and_pd(fscal,cutoff_mask);
1773
1774 /* Calculate temporary vectorial force */
1775 tx = _mm_mul_pd(fscal,dx00);
1776 ty = _mm_mul_pd(fscal,dy00);
1777 tz = _mm_mul_pd(fscal,dz00);
1778
1779 /* Update vectorial force */
1780 fix0 = _mm_add_pd(fix0,tx);
1781 fiy0 = _mm_add_pd(fiy0,ty);
1782 fiz0 = _mm_add_pd(fiz0,tz);
1783
1784 fjx0 = _mm_add_pd(fjx0,tx);
1785 fjy0 = _mm_add_pd(fjy0,ty);
1786 fjz0 = _mm_add_pd(fjz0,tz);
1787
1788 }
1789
1790 /**************************
1791 * CALCULATE INTERACTIONS *
1792 **************************/
1793
1794 if (gmx_mm_any_lt(rsq11,rcutoff2))
1795 {
1796
1797 r11 = _mm_mul_pd(rsq11,rinv11);
1798
1799 /* EWALD ELECTROSTATICS */
1800
1801 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1802 ewrt = _mm_mul_pd(r11,ewtabscale);
1803 ewitab = _mm_cvttpd_epi32(ewrt);
1804 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1805 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1806 &ewtabF,&ewtabFn);
1807 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1808 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1809
1810 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1811
1812 fscal = felec;
1813
1814 fscal = _mm_and_pd(fscal,cutoff_mask);
1815
1816 /* Calculate temporary vectorial force */
1817 tx = _mm_mul_pd(fscal,dx11);
1818 ty = _mm_mul_pd(fscal,dy11);
1819 tz = _mm_mul_pd(fscal,dz11);
1820
1821 /* Update vectorial force */
1822 fix1 = _mm_add_pd(fix1,tx);
1823 fiy1 = _mm_add_pd(fiy1,ty);
1824 fiz1 = _mm_add_pd(fiz1,tz);
1825
1826 fjx1 = _mm_add_pd(fjx1,tx);
1827 fjy1 = _mm_add_pd(fjy1,ty);
1828 fjz1 = _mm_add_pd(fjz1,tz);
1829
1830 }
1831
1832 /**************************
1833 * CALCULATE INTERACTIONS *
1834 **************************/
1835
1836 if (gmx_mm_any_lt(rsq12,rcutoff2))
1837 {
1838
1839 r12 = _mm_mul_pd(rsq12,rinv12);
1840
1841 /* EWALD ELECTROSTATICS */
1842
1843 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1844 ewrt = _mm_mul_pd(r12,ewtabscale);
1845 ewitab = _mm_cvttpd_epi32(ewrt);
1846 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1847 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1848 &ewtabF,&ewtabFn);
1849 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1850 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1851
1852 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1853
1854 fscal = felec;
1855
1856 fscal = _mm_and_pd(fscal,cutoff_mask);
1857
1858 /* Calculate temporary vectorial force */
1859 tx = _mm_mul_pd(fscal,dx12);
1860 ty = _mm_mul_pd(fscal,dy12);
1861 tz = _mm_mul_pd(fscal,dz12);
1862
1863 /* Update vectorial force */
1864 fix1 = _mm_add_pd(fix1,tx);
1865 fiy1 = _mm_add_pd(fiy1,ty);
1866 fiz1 = _mm_add_pd(fiz1,tz);
1867
1868 fjx2 = _mm_add_pd(fjx2,tx);
1869 fjy2 = _mm_add_pd(fjy2,ty);
1870 fjz2 = _mm_add_pd(fjz2,tz);
1871
1872 }
1873
1874 /**************************
1875 * CALCULATE INTERACTIONS *
1876 **************************/
1877
1878 if (gmx_mm_any_lt(rsq13,rcutoff2))
1879 {
1880
1881 r13 = _mm_mul_pd(rsq13,rinv13);
1882
1883 /* EWALD ELECTROSTATICS */
1884
1885 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1886 ewrt = _mm_mul_pd(r13,ewtabscale);
1887 ewitab = _mm_cvttpd_epi32(ewrt);
1888 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1889 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1890 &ewtabF,&ewtabFn);
1891 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1892 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1893
1894 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1895
1896 fscal = felec;
1897
1898 fscal = _mm_and_pd(fscal,cutoff_mask);
1899
1900 /* Calculate temporary vectorial force */
1901 tx = _mm_mul_pd(fscal,dx13);
1902 ty = _mm_mul_pd(fscal,dy13);
1903 tz = _mm_mul_pd(fscal,dz13);
1904
1905 /* Update vectorial force */
1906 fix1 = _mm_add_pd(fix1,tx);
1907 fiy1 = _mm_add_pd(fiy1,ty);
1908 fiz1 = _mm_add_pd(fiz1,tz);
1909
1910 fjx3 = _mm_add_pd(fjx3,tx);
1911 fjy3 = _mm_add_pd(fjy3,ty);
1912 fjz3 = _mm_add_pd(fjz3,tz);
1913
1914 }
1915
1916 /**************************
1917 * CALCULATE INTERACTIONS *
1918 **************************/
1919
1920 if (gmx_mm_any_lt(rsq21,rcutoff2))
1921 {
1922
1923 r21 = _mm_mul_pd(rsq21,rinv21);
1924
1925 /* EWALD ELECTROSTATICS */
1926
1927 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1928 ewrt = _mm_mul_pd(r21,ewtabscale);
1929 ewitab = _mm_cvttpd_epi32(ewrt);
1930 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1931 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1932 &ewtabF,&ewtabFn);
1933 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1934 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1935
1936 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1937
1938 fscal = felec;
1939
1940 fscal = _mm_and_pd(fscal,cutoff_mask);
1941
1942 /* Calculate temporary vectorial force */
1943 tx = _mm_mul_pd(fscal,dx21);
1944 ty = _mm_mul_pd(fscal,dy21);
1945 tz = _mm_mul_pd(fscal,dz21);
1946
1947 /* Update vectorial force */
1948 fix2 = _mm_add_pd(fix2,tx);
1949 fiy2 = _mm_add_pd(fiy2,ty);
1950 fiz2 = _mm_add_pd(fiz2,tz);
1951
1952 fjx1 = _mm_add_pd(fjx1,tx);
1953 fjy1 = _mm_add_pd(fjy1,ty);
1954 fjz1 = _mm_add_pd(fjz1,tz);
1955
1956 }
1957
1958 /**************************
1959 * CALCULATE INTERACTIONS *
1960 **************************/
1961
1962 if (gmx_mm_any_lt(rsq22,rcutoff2))
1963 {
1964
1965 r22 = _mm_mul_pd(rsq22,rinv22);
1966
1967 /* EWALD ELECTROSTATICS */
1968
1969 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1970 ewrt = _mm_mul_pd(r22,ewtabscale);
1971 ewitab = _mm_cvttpd_epi32(ewrt);
1972 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1973 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1974 &ewtabF,&ewtabFn);
1975 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1976 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1977
1978 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1979
1980 fscal = felec;
1981
1982 fscal = _mm_and_pd(fscal,cutoff_mask);
1983
1984 /* Calculate temporary vectorial force */
1985 tx = _mm_mul_pd(fscal,dx22);
1986 ty = _mm_mul_pd(fscal,dy22);
1987 tz = _mm_mul_pd(fscal,dz22);
1988
1989 /* Update vectorial force */
1990 fix2 = _mm_add_pd(fix2,tx);
1991 fiy2 = _mm_add_pd(fiy2,ty);
1992 fiz2 = _mm_add_pd(fiz2,tz);
1993
1994 fjx2 = _mm_add_pd(fjx2,tx);
1995 fjy2 = _mm_add_pd(fjy2,ty);
1996 fjz2 = _mm_add_pd(fjz2,tz);
1997
1998 }
1999
2000 /**************************
2001 * CALCULATE INTERACTIONS *
2002 **************************/
2003
2004 if (gmx_mm_any_lt(rsq23,rcutoff2))
2005 {
2006
2007 r23 = _mm_mul_pd(rsq23,rinv23);
2008
2009 /* EWALD ELECTROSTATICS */
2010
2011 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2012 ewrt = _mm_mul_pd(r23,ewtabscale);
2013 ewitab = _mm_cvttpd_epi32(ewrt);
2014 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2015 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2016 &ewtabF,&ewtabFn);
2017 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2018 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2019
2020 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2021
2022 fscal = felec;
2023
2024 fscal = _mm_and_pd(fscal,cutoff_mask);
2025
2026 /* Calculate temporary vectorial force */
2027 tx = _mm_mul_pd(fscal,dx23);
2028 ty = _mm_mul_pd(fscal,dy23);
2029 tz = _mm_mul_pd(fscal,dz23);
2030
2031 /* Update vectorial force */
2032 fix2 = _mm_add_pd(fix2,tx);
2033 fiy2 = _mm_add_pd(fiy2,ty);
2034 fiz2 = _mm_add_pd(fiz2,tz);
2035
2036 fjx3 = _mm_add_pd(fjx3,tx);
2037 fjy3 = _mm_add_pd(fjy3,ty);
2038 fjz3 = _mm_add_pd(fjz3,tz);
2039
2040 }
2041
2042 /**************************
2043 * CALCULATE INTERACTIONS *
2044 **************************/
2045
2046 if (gmx_mm_any_lt(rsq31,rcutoff2))
2047 {
2048
2049 r31 = _mm_mul_pd(rsq31,rinv31);
2050
2051 /* EWALD ELECTROSTATICS */
2052
2053 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2054 ewrt = _mm_mul_pd(r31,ewtabscale);
2055 ewitab = _mm_cvttpd_epi32(ewrt);
2056 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2057 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2058 &ewtabF,&ewtabFn);
2059 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2060 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2061
2062 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2063
2064 fscal = felec;
2065
2066 fscal = _mm_and_pd(fscal,cutoff_mask);
2067
2068 /* Calculate temporary vectorial force */
2069 tx = _mm_mul_pd(fscal,dx31);
2070 ty = _mm_mul_pd(fscal,dy31);
2071 tz = _mm_mul_pd(fscal,dz31);
2072
2073 /* Update vectorial force */
2074 fix3 = _mm_add_pd(fix3,tx);
2075 fiy3 = _mm_add_pd(fiy3,ty);
2076 fiz3 = _mm_add_pd(fiz3,tz);
2077
2078 fjx1 = _mm_add_pd(fjx1,tx);
2079 fjy1 = _mm_add_pd(fjy1,ty);
2080 fjz1 = _mm_add_pd(fjz1,tz);
2081
2082 }
2083
2084 /**************************
2085 * CALCULATE INTERACTIONS *
2086 **************************/
2087
2088 if (gmx_mm_any_lt(rsq32,rcutoff2))
2089 {
2090
2091 r32 = _mm_mul_pd(rsq32,rinv32);
2092
2093 /* EWALD ELECTROSTATICS */
2094
2095 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2096 ewrt = _mm_mul_pd(r32,ewtabscale);
2097 ewitab = _mm_cvttpd_epi32(ewrt);
2098 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2099 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2100 &ewtabF,&ewtabFn);
2101 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2102 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2103
2104 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2105
2106 fscal = felec;
2107
2108 fscal = _mm_and_pd(fscal,cutoff_mask);
2109
2110 /* Calculate temporary vectorial force */
2111 tx = _mm_mul_pd(fscal,dx32);
2112 ty = _mm_mul_pd(fscal,dy32);
2113 tz = _mm_mul_pd(fscal,dz32);
2114
2115 /* Update vectorial force */
2116 fix3 = _mm_add_pd(fix3,tx);
2117 fiy3 = _mm_add_pd(fiy3,ty);
2118 fiz3 = _mm_add_pd(fiz3,tz);
2119
2120 fjx2 = _mm_add_pd(fjx2,tx);
2121 fjy2 = _mm_add_pd(fjy2,ty);
2122 fjz2 = _mm_add_pd(fjz2,tz);
2123
2124 }
2125
2126 /**************************
2127 * CALCULATE INTERACTIONS *
2128 **************************/
2129
2130 if (gmx_mm_any_lt(rsq33,rcutoff2))
2131 {
2132
2133 r33 = _mm_mul_pd(rsq33,rinv33);
2134
2135 /* EWALD ELECTROSTATICS */
2136
2137 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2138 ewrt = _mm_mul_pd(r33,ewtabscale);
2139 ewitab = _mm_cvttpd_epi32(ewrt);
2140 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2141 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2142 &ewtabF,&ewtabFn);
2143 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2144 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2145
2146 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2147
2148 fscal = felec;
2149
2150 fscal = _mm_and_pd(fscal,cutoff_mask);
2151
2152 /* Calculate temporary vectorial force */
2153 tx = _mm_mul_pd(fscal,dx33);
2154 ty = _mm_mul_pd(fscal,dy33);
2155 tz = _mm_mul_pd(fscal,dz33);
2156
2157 /* Update vectorial force */
2158 fix3 = _mm_add_pd(fix3,tx);
2159 fiy3 = _mm_add_pd(fiy3,ty);
2160 fiz3 = _mm_add_pd(fiz3,tz);
2161
2162 fjx3 = _mm_add_pd(fjx3,tx);
2163 fjy3 = _mm_add_pd(fjy3,ty);
2164 fjz3 = _mm_add_pd(fjz3,tz);
2165
2166 }
2167
2168 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);
2169
2170 /* Inner loop uses 384 flops */
2171 }
2172
2173 if(jidx<j_index_end)
2174 {
2175
2176 jnrA = jjnr[jidx];
2177 j_coord_offsetA = DIM*jnrA;
2178
2179 /* load j atom coordinates */
2180 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2181 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2182 &jy2,&jz2,&jx3,&jy3,&jz3);
2183
2184 /* Calculate displacement vector */
2185 dx00 = _mm_sub_pd(ix0,jx0);
2186 dy00 = _mm_sub_pd(iy0,jy0);
2187 dz00 = _mm_sub_pd(iz0,jz0);
2188 dx11 = _mm_sub_pd(ix1,jx1);
2189 dy11 = _mm_sub_pd(iy1,jy1);
2190 dz11 = _mm_sub_pd(iz1,jz1);
2191 dx12 = _mm_sub_pd(ix1,jx2);
2192 dy12 = _mm_sub_pd(iy1,jy2);
2193 dz12 = _mm_sub_pd(iz1,jz2);
2194 dx13 = _mm_sub_pd(ix1,jx3);
2195 dy13 = _mm_sub_pd(iy1,jy3);
2196 dz13 = _mm_sub_pd(iz1,jz3);
2197 dx21 = _mm_sub_pd(ix2,jx1);
2198 dy21 = _mm_sub_pd(iy2,jy1);
2199 dz21 = _mm_sub_pd(iz2,jz1);
2200 dx22 = _mm_sub_pd(ix2,jx2);
2201 dy22 = _mm_sub_pd(iy2,jy2);
2202 dz22 = _mm_sub_pd(iz2,jz2);
2203 dx23 = _mm_sub_pd(ix2,jx3);
2204 dy23 = _mm_sub_pd(iy2,jy3);
2205 dz23 = _mm_sub_pd(iz2,jz3);
2206 dx31 = _mm_sub_pd(ix3,jx1);
2207 dy31 = _mm_sub_pd(iy3,jy1);
2208 dz31 = _mm_sub_pd(iz3,jz1);
2209 dx32 = _mm_sub_pd(ix3,jx2);
2210 dy32 = _mm_sub_pd(iy3,jy2);
2211 dz32 = _mm_sub_pd(iz3,jz2);
2212 dx33 = _mm_sub_pd(ix3,jx3);
2213 dy33 = _mm_sub_pd(iy3,jy3);
2214 dz33 = _mm_sub_pd(iz3,jz3);
2215
2216 /* Calculate squared distance and things based on it */
2217 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2218 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2219 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2220 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2221 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2222 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2223 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2224 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2225 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2226 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2227
2228 rinv11 = gmx_mm_invsqrt_pd(rsq11);
2229 rinv12 = gmx_mm_invsqrt_pd(rsq12);
2230 rinv13 = gmx_mm_invsqrt_pd(rsq13);
2231 rinv21 = gmx_mm_invsqrt_pd(rsq21);
2232 rinv22 = gmx_mm_invsqrt_pd(rsq22);
2233 rinv23 = gmx_mm_invsqrt_pd(rsq23);
2234 rinv31 = gmx_mm_invsqrt_pd(rsq31);
2235 rinv32 = gmx_mm_invsqrt_pd(rsq32);
2236 rinv33 = gmx_mm_invsqrt_pd(rsq33);
2237
2238 rinvsq00 = gmx_mm_inv_pd(rsq00);
2239 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2240 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2241 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2242 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2243 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2244 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2245 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2246 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2247 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2248
2249 fjx0 = _mm_setzero_pd();
2250 fjy0 = _mm_setzero_pd();
2251 fjz0 = _mm_setzero_pd();
2252 fjx1 = _mm_setzero_pd();
2253 fjy1 = _mm_setzero_pd();
2254 fjz1 = _mm_setzero_pd();
2255 fjx2 = _mm_setzero_pd();
2256 fjy2 = _mm_setzero_pd();
2257 fjz2 = _mm_setzero_pd();
2258 fjx3 = _mm_setzero_pd();
2259 fjy3 = _mm_setzero_pd();
2260 fjz3 = _mm_setzero_pd();
2261
2262 /**************************
2263 * CALCULATE INTERACTIONS *
2264 **************************/
2265
2266 if (gmx_mm_any_lt(rsq00,rcutoff2))
2267 {
2268
2269 /* LENNARD-JONES DISPERSION/REPULSION */
2270
2271 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2272 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
2273
2274 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
2275
2276 fscal = fvdw;
2277
2278 fscal = _mm_and_pd(fscal,cutoff_mask);
2279
2280 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2281
2282 /* Calculate temporary vectorial force */
2283 tx = _mm_mul_pd(fscal,dx00);
2284 ty = _mm_mul_pd(fscal,dy00);
2285 tz = _mm_mul_pd(fscal,dz00);
2286
2287 /* Update vectorial force */
2288 fix0 = _mm_add_pd(fix0,tx);
2289 fiy0 = _mm_add_pd(fiy0,ty);
2290 fiz0 = _mm_add_pd(fiz0,tz);
2291
2292 fjx0 = _mm_add_pd(fjx0,tx);
2293 fjy0 = _mm_add_pd(fjy0,ty);
2294 fjz0 = _mm_add_pd(fjz0,tz);
2295
2296 }
2297
2298 /**************************
2299 * CALCULATE INTERACTIONS *
2300 **************************/
2301
2302 if (gmx_mm_any_lt(rsq11,rcutoff2))
2303 {
2304
2305 r11 = _mm_mul_pd(rsq11,rinv11);
2306
2307 /* EWALD ELECTROSTATICS */
2308
2309 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2310 ewrt = _mm_mul_pd(r11,ewtabscale);
2311 ewitab = _mm_cvttpd_epi32(ewrt);
2312 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2313 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2314 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2315 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2316
2317 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2318
2319 fscal = felec;
2320
2321 fscal = _mm_and_pd(fscal,cutoff_mask);
2322
2323 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2324
2325 /* Calculate temporary vectorial force */
2326 tx = _mm_mul_pd(fscal,dx11);
2327 ty = _mm_mul_pd(fscal,dy11);
2328 tz = _mm_mul_pd(fscal,dz11);
2329
2330 /* Update vectorial force */
2331 fix1 = _mm_add_pd(fix1,tx);
2332 fiy1 = _mm_add_pd(fiy1,ty);
2333 fiz1 = _mm_add_pd(fiz1,tz);
2334
2335 fjx1 = _mm_add_pd(fjx1,tx);
2336 fjy1 = _mm_add_pd(fjy1,ty);
2337 fjz1 = _mm_add_pd(fjz1,tz);
2338
2339 }
2340
2341 /**************************
2342 * CALCULATE INTERACTIONS *
2343 **************************/
2344
2345 if (gmx_mm_any_lt(rsq12,rcutoff2))
2346 {
2347
2348 r12 = _mm_mul_pd(rsq12,rinv12);
2349
2350 /* EWALD ELECTROSTATICS */
2351
2352 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2353 ewrt = _mm_mul_pd(r12,ewtabscale);
2354 ewitab = _mm_cvttpd_epi32(ewrt);
2355 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2356 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2357 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2358 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2359
2360 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2361
2362 fscal = felec;
2363
2364 fscal = _mm_and_pd(fscal,cutoff_mask);
2365
2366 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2367
2368 /* Calculate temporary vectorial force */
2369 tx = _mm_mul_pd(fscal,dx12);
2370 ty = _mm_mul_pd(fscal,dy12);
2371 tz = _mm_mul_pd(fscal,dz12);
2372
2373 /* Update vectorial force */
2374 fix1 = _mm_add_pd(fix1,tx);
2375 fiy1 = _mm_add_pd(fiy1,ty);
2376 fiz1 = _mm_add_pd(fiz1,tz);
2377
2378 fjx2 = _mm_add_pd(fjx2,tx);
2379 fjy2 = _mm_add_pd(fjy2,ty);
2380 fjz2 = _mm_add_pd(fjz2,tz);
2381
2382 }
2383
2384 /**************************
2385 * CALCULATE INTERACTIONS *
2386 **************************/
2387
2388 if (gmx_mm_any_lt(rsq13,rcutoff2))
2389 {
2390
2391 r13 = _mm_mul_pd(rsq13,rinv13);
2392
2393 /* EWALD ELECTROSTATICS */
2394
2395 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2396 ewrt = _mm_mul_pd(r13,ewtabscale);
2397 ewitab = _mm_cvttpd_epi32(ewrt);
2398 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2399 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2400 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2401 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2402
2403 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
2404
2405 fscal = felec;
2406
2407 fscal = _mm_and_pd(fscal,cutoff_mask);
2408
2409 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2410
2411 /* Calculate temporary vectorial force */
2412 tx = _mm_mul_pd(fscal,dx13);
2413 ty = _mm_mul_pd(fscal,dy13);
2414 tz = _mm_mul_pd(fscal,dz13);
2415
2416 /* Update vectorial force */
2417 fix1 = _mm_add_pd(fix1,tx);
2418 fiy1 = _mm_add_pd(fiy1,ty);
2419 fiz1 = _mm_add_pd(fiz1,tz);
2420
2421 fjx3 = _mm_add_pd(fjx3,tx);
2422 fjy3 = _mm_add_pd(fjy3,ty);
2423 fjz3 = _mm_add_pd(fjz3,tz);
2424
2425 }
2426
2427 /**************************
2428 * CALCULATE INTERACTIONS *
2429 **************************/
2430
2431 if (gmx_mm_any_lt(rsq21,rcutoff2))
2432 {
2433
2434 r21 = _mm_mul_pd(rsq21,rinv21);
2435
2436 /* EWALD ELECTROSTATICS */
2437
2438 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2439 ewrt = _mm_mul_pd(r21,ewtabscale);
2440 ewitab = _mm_cvttpd_epi32(ewrt);
2441 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2442 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2443 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2444 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2445
2446 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2447
2448 fscal = felec;
2449
2450 fscal = _mm_and_pd(fscal,cutoff_mask);
2451
2452 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2453
2454 /* Calculate temporary vectorial force */
2455 tx = _mm_mul_pd(fscal,dx21);
2456 ty = _mm_mul_pd(fscal,dy21);
2457 tz = _mm_mul_pd(fscal,dz21);
2458
2459 /* Update vectorial force */
2460 fix2 = _mm_add_pd(fix2,tx);
2461 fiy2 = _mm_add_pd(fiy2,ty);
2462 fiz2 = _mm_add_pd(fiz2,tz);
2463
2464 fjx1 = _mm_add_pd(fjx1,tx);
2465 fjy1 = _mm_add_pd(fjy1,ty);
2466 fjz1 = _mm_add_pd(fjz1,tz);
2467
2468 }
2469
2470 /**************************
2471 * CALCULATE INTERACTIONS *
2472 **************************/
2473
2474 if (gmx_mm_any_lt(rsq22,rcutoff2))
2475 {
2476
2477 r22 = _mm_mul_pd(rsq22,rinv22);
2478
2479 /* EWALD ELECTROSTATICS */
2480
2481 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2482 ewrt = _mm_mul_pd(r22,ewtabscale);
2483 ewitab = _mm_cvttpd_epi32(ewrt);
2484 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2485 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2486 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2487 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2488
2489 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2490
2491 fscal = felec;
2492
2493 fscal = _mm_and_pd(fscal,cutoff_mask);
2494
2495 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2496
2497 /* Calculate temporary vectorial force */
2498 tx = _mm_mul_pd(fscal,dx22);
2499 ty = _mm_mul_pd(fscal,dy22);
2500 tz = _mm_mul_pd(fscal,dz22);
2501
2502 /* Update vectorial force */
2503 fix2 = _mm_add_pd(fix2,tx);
2504 fiy2 = _mm_add_pd(fiy2,ty);
2505 fiz2 = _mm_add_pd(fiz2,tz);
2506
2507 fjx2 = _mm_add_pd(fjx2,tx);
2508 fjy2 = _mm_add_pd(fjy2,ty);
2509 fjz2 = _mm_add_pd(fjz2,tz);
2510
2511 }
2512
2513 /**************************
2514 * CALCULATE INTERACTIONS *
2515 **************************/
2516
2517 if (gmx_mm_any_lt(rsq23,rcutoff2))
2518 {
2519
2520 r23 = _mm_mul_pd(rsq23,rinv23);
2521
2522 /* EWALD ELECTROSTATICS */
2523
2524 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2525 ewrt = _mm_mul_pd(r23,ewtabscale);
2526 ewitab = _mm_cvttpd_epi32(ewrt);
2527 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2528 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2529 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2530 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2531
2532 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2533
2534 fscal = felec;
2535
2536 fscal = _mm_and_pd(fscal,cutoff_mask);
2537
2538 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2539
2540 /* Calculate temporary vectorial force */
2541 tx = _mm_mul_pd(fscal,dx23);
2542 ty = _mm_mul_pd(fscal,dy23);
2543 tz = _mm_mul_pd(fscal,dz23);
2544
2545 /* Update vectorial force */
2546 fix2 = _mm_add_pd(fix2,tx);
2547 fiy2 = _mm_add_pd(fiy2,ty);
2548 fiz2 = _mm_add_pd(fiz2,tz);
2549
2550 fjx3 = _mm_add_pd(fjx3,tx);
2551 fjy3 = _mm_add_pd(fjy3,ty);
2552 fjz3 = _mm_add_pd(fjz3,tz);
2553
2554 }
2555
2556 /**************************
2557 * CALCULATE INTERACTIONS *
2558 **************************/
2559
2560 if (gmx_mm_any_lt(rsq31,rcutoff2))
2561 {
2562
2563 r31 = _mm_mul_pd(rsq31,rinv31);
2564
2565 /* EWALD ELECTROSTATICS */
2566
2567 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2568 ewrt = _mm_mul_pd(r31,ewtabscale);
2569 ewitab = _mm_cvttpd_epi32(ewrt);
2570 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2571 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2572 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2573 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2574
2575 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2576
2577 fscal = felec;
2578
2579 fscal = _mm_and_pd(fscal,cutoff_mask);
2580
2581 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2582
2583 /* Calculate temporary vectorial force */
2584 tx = _mm_mul_pd(fscal,dx31);
2585 ty = _mm_mul_pd(fscal,dy31);
2586 tz = _mm_mul_pd(fscal,dz31);
2587
2588 /* Update vectorial force */
2589 fix3 = _mm_add_pd(fix3,tx);
2590 fiy3 = _mm_add_pd(fiy3,ty);
2591 fiz3 = _mm_add_pd(fiz3,tz);
2592
2593 fjx1 = _mm_add_pd(fjx1,tx);
2594 fjy1 = _mm_add_pd(fjy1,ty);
2595 fjz1 = _mm_add_pd(fjz1,tz);
2596
2597 }
2598
2599 /**************************
2600 * CALCULATE INTERACTIONS *
2601 **************************/
2602
2603 if (gmx_mm_any_lt(rsq32,rcutoff2))
2604 {
2605
2606 r32 = _mm_mul_pd(rsq32,rinv32);
2607
2608 /* EWALD ELECTROSTATICS */
2609
2610 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2611 ewrt = _mm_mul_pd(r32,ewtabscale);
2612 ewitab = _mm_cvttpd_epi32(ewrt);
2613 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2614 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2615 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2616 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2617
2618 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2619
2620 fscal = felec;
2621
2622 fscal = _mm_and_pd(fscal,cutoff_mask);
2623
2624 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2625
2626 /* Calculate temporary vectorial force */
2627 tx = _mm_mul_pd(fscal,dx32);
2628 ty = _mm_mul_pd(fscal,dy32);
2629 tz = _mm_mul_pd(fscal,dz32);
2630
2631 /* Update vectorial force */
2632 fix3 = _mm_add_pd(fix3,tx);
2633 fiy3 = _mm_add_pd(fiy3,ty);
2634 fiz3 = _mm_add_pd(fiz3,tz);
2635
2636 fjx2 = _mm_add_pd(fjx2,tx);
2637 fjy2 = _mm_add_pd(fjy2,ty);
2638 fjz2 = _mm_add_pd(fjz2,tz);
2639
2640 }
2641
2642 /**************************
2643 * CALCULATE INTERACTIONS *
2644 **************************/
2645
2646 if (gmx_mm_any_lt(rsq33,rcutoff2))
2647 {
2648
2649 r33 = _mm_mul_pd(rsq33,rinv33);
2650
2651 /* EWALD ELECTROSTATICS */
2652
2653 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2654 ewrt = _mm_mul_pd(r33,ewtabscale);
2655 ewitab = _mm_cvttpd_epi32(ewrt);
2656 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2657 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2658 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2659 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2660
2661 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2662
2663 fscal = felec;
2664
2665 fscal = _mm_and_pd(fscal,cutoff_mask);
2666
2667 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2668
2669 /* Calculate temporary vectorial force */
2670 tx = _mm_mul_pd(fscal,dx33);
2671 ty = _mm_mul_pd(fscal,dy33);
2672 tz = _mm_mul_pd(fscal,dz33);
2673
2674 /* Update vectorial force */
2675 fix3 = _mm_add_pd(fix3,tx);
2676 fiy3 = _mm_add_pd(fiy3,ty);
2677 fiz3 = _mm_add_pd(fiz3,tz);
2678
2679 fjx3 = _mm_add_pd(fjx3,tx);
2680 fjy3 = _mm_add_pd(fjy3,ty);
2681 fjz3 = _mm_add_pd(fjz3,tz);
2682
2683 }
2684
2685 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2686
2687 /* Inner loop uses 384 flops */
2688 }
2689
2690 /* End of innermost loop */
2691
2692 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2693 f+i_coord_offset,fshift+i_shift_offset);
2694
2695 /* Increment number of inner iterations */
2696 inneriter += j_index_end - j_index_start;
2697
2698 /* Outer loop uses 24 flops */
2699 }
2700
2701 /* Increment number of outer iterations */
2702 outeriter += nri;
2703
2704 /* Update outer/inner flops */
2705
2706 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*384);
2707 }
The ultimate molecular dynamics simulation package