2 * This file is part of the GROMACS molecular simulation package.
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.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/legacyheaders/nrnb.h"
48 #include "gromacs/simd/math_x86_sse4_1_double.h"
49 #include "kernelutil_x86_sse4_1_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_sse4_1_double
53 * Electrostatics interaction: ReactionField
54 * VdW interaction: None
55 * Geometry: Water4-Water4
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_sse4_1_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
)
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.
73 int i_shift_offset
,i_coord_offset
,outeriter
,inneriter
;
74 int j_index_start
,j_index_end
,jidx
,nri
,inr
,ggid
,iidx
;
76 int j_coord_offsetA
,j_coord_offsetB
;
77 int *iinr
,*jindex
,*jjnr
,*shiftidx
,*gid
;
79 real
*shiftvec
,*fshift
,*x
,*f
;
80 __m128d tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
,jidxall
;
82 __m128d ix1
,iy1
,iz1
,fix1
,fiy1
,fiz1
,iq1
,isai1
;
84 __m128d ix2
,iy2
,iz2
,fix2
,fiy2
,fiz2
,iq2
,isai2
;
86 __m128d ix3
,iy3
,iz3
,fix3
,fiy3
,fiz3
,iq3
,isai3
;
87 int vdwjidx1A
,vdwjidx1B
;
88 __m128d jx1
,jy1
,jz1
,fjx1
,fjy1
,fjz1
,jq1
,isaj1
;
89 int vdwjidx2A
,vdwjidx2B
;
90 __m128d jx2
,jy2
,jz2
,fjx2
,fjy2
,fjz2
,jq2
,isaj2
;
91 int vdwjidx3A
,vdwjidx3B
;
92 __m128d jx3
,jy3
,jz3
,fjx3
,fjy3
,fjz3
,jq3
,isaj3
;
93 __m128d dx11
,dy11
,dz11
,rsq11
,rinv11
,rinvsq11
,r11
,qq11
,c6_11
,c12_11
;
94 __m128d dx12
,dy12
,dz12
,rsq12
,rinv12
,rinvsq12
,r12
,qq12
,c6_12
,c12_12
;
95 __m128d dx13
,dy13
,dz13
,rsq13
,rinv13
,rinvsq13
,r13
,qq13
,c6_13
,c12_13
;
96 __m128d dx21
,dy21
,dz21
,rsq21
,rinv21
,rinvsq21
,r21
,qq21
,c6_21
,c12_21
;
97 __m128d dx22
,dy22
,dz22
,rsq22
,rinv22
,rinvsq22
,r22
,qq22
,c6_22
,c12_22
;
98 __m128d dx23
,dy23
,dz23
,rsq23
,rinv23
,rinvsq23
,r23
,qq23
,c6_23
,c12_23
;
99 __m128d dx31
,dy31
,dz31
,rsq31
,rinv31
,rinvsq31
,r31
,qq31
,c6_31
,c12_31
;
100 __m128d dx32
,dy32
,dz32
,rsq32
,rinv32
,rinvsq32
,r32
,qq32
,c6_32
,c12_32
;
101 __m128d dx33
,dy33
,dz33
,rsq33
,rinv33
,rinvsq33
,r33
,qq33
,c6_33
,c12_33
;
102 __m128d velec
,felec
,velecsum
,facel
,crf
,krf
,krf2
;
104 __m128d dummy_mask
,cutoff_mask
;
105 __m128d signbit
= gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
106 __m128d one
= _mm_set1_pd(1.0);
107 __m128d two
= _mm_set1_pd(2.0);
113 jindex
= nlist
->jindex
;
115 shiftidx
= nlist
->shift
;
117 shiftvec
= fr
->shift_vec
[0];
118 fshift
= fr
->fshift
[0];
119 facel
= _mm_set1_pd(fr
->epsfac
);
120 charge
= mdatoms
->chargeA
;
121 krf
= _mm_set1_pd(fr
->ic
->k_rf
);
122 krf2
= _mm_set1_pd(fr
->ic
->k_rf
*2.0);
123 crf
= _mm_set1_pd(fr
->ic
->c_rf
);
125 /* Setup water-specific parameters */
126 inr
= nlist
->iinr
[0];
127 iq1
= _mm_mul_pd(facel
,_mm_set1_pd(charge
[inr
+1]));
128 iq2
= _mm_mul_pd(facel
,_mm_set1_pd(charge
[inr
+2]));
129 iq3
= _mm_mul_pd(facel
,_mm_set1_pd(charge
[inr
+3]));
131 jq1
= _mm_set1_pd(charge
[inr
+1]);
132 jq2
= _mm_set1_pd(charge
[inr
+2]);
133 jq3
= _mm_set1_pd(charge
[inr
+3]);
134 qq11
= _mm_mul_pd(iq1
,jq1
);
135 qq12
= _mm_mul_pd(iq1
,jq2
);
136 qq13
= _mm_mul_pd(iq1
,jq3
);
137 qq21
= _mm_mul_pd(iq2
,jq1
);
138 qq22
= _mm_mul_pd(iq2
,jq2
);
139 qq23
= _mm_mul_pd(iq2
,jq3
);
140 qq31
= _mm_mul_pd(iq3
,jq1
);
141 qq32
= _mm_mul_pd(iq3
,jq2
);
142 qq33
= _mm_mul_pd(iq3
,jq3
);
144 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
145 rcutoff_scalar
= fr
->rcoulomb
;
146 rcutoff
= _mm_set1_pd(rcutoff_scalar
);
147 rcutoff2
= _mm_mul_pd(rcutoff
,rcutoff
);
149 /* Avoid stupid compiler warnings */
157 /* Start outer loop over neighborlists */
158 for(iidx
=0; iidx
<nri
; iidx
++)
160 /* Load shift vector for this list */
161 i_shift_offset
= DIM
*shiftidx
[iidx
];
163 /* Load limits for loop over neighbors */
164 j_index_start
= jindex
[iidx
];
165 j_index_end
= jindex
[iidx
+1];
167 /* Get outer coordinate index */
169 i_coord_offset
= DIM
*inr
;
171 /* Load i particle coords and add shift vector */
172 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec
+i_shift_offset
,x
+i_coord_offset
+DIM
,
173 &ix1
,&iy1
,&iz1
,&ix2
,&iy2
,&iz2
,&ix3
,&iy3
,&iz3
);
175 fix1
= _mm_setzero_pd();
176 fiy1
= _mm_setzero_pd();
177 fiz1
= _mm_setzero_pd();
178 fix2
= _mm_setzero_pd();
179 fiy2
= _mm_setzero_pd();
180 fiz2
= _mm_setzero_pd();
181 fix3
= _mm_setzero_pd();
182 fiy3
= _mm_setzero_pd();
183 fiz3
= _mm_setzero_pd();
185 /* Reset potential sums */
186 velecsum
= _mm_setzero_pd();
188 /* Start inner kernel loop */
189 for(jidx
=j_index_start
; jidx
<j_index_end
-1; jidx
+=2)
192 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA
= DIM
*jnrA
;
196 j_coord_offsetB
= DIM
*jnrB
;
198 /* load j atom coordinates */
199 gmx_mm_load_3rvec_2ptr_swizzle_pd(x
+j_coord_offsetA
+DIM
,x
+j_coord_offsetB
+DIM
,
200 &jx1
,&jy1
,&jz1
,&jx2
,&jy2
,&jz2
,&jx3
,&jy3
,&jz3
);
202 /* Calculate displacement vector */
203 dx11
= _mm_sub_pd(ix1
,jx1
);
204 dy11
= _mm_sub_pd(iy1
,jy1
);
205 dz11
= _mm_sub_pd(iz1
,jz1
);
206 dx12
= _mm_sub_pd(ix1
,jx2
);
207 dy12
= _mm_sub_pd(iy1
,jy2
);
208 dz12
= _mm_sub_pd(iz1
,jz2
);
209 dx13
= _mm_sub_pd(ix1
,jx3
);
210 dy13
= _mm_sub_pd(iy1
,jy3
);
211 dz13
= _mm_sub_pd(iz1
,jz3
);
212 dx21
= _mm_sub_pd(ix2
,jx1
);
213 dy21
= _mm_sub_pd(iy2
,jy1
);
214 dz21
= _mm_sub_pd(iz2
,jz1
);
215 dx22
= _mm_sub_pd(ix2
,jx2
);
216 dy22
= _mm_sub_pd(iy2
,jy2
);
217 dz22
= _mm_sub_pd(iz2
,jz2
);
218 dx23
= _mm_sub_pd(ix2
,jx3
);
219 dy23
= _mm_sub_pd(iy2
,jy3
);
220 dz23
= _mm_sub_pd(iz2
,jz3
);
221 dx31
= _mm_sub_pd(ix3
,jx1
);
222 dy31
= _mm_sub_pd(iy3
,jy1
);
223 dz31
= _mm_sub_pd(iz3
,jz1
);
224 dx32
= _mm_sub_pd(ix3
,jx2
);
225 dy32
= _mm_sub_pd(iy3
,jy2
);
226 dz32
= _mm_sub_pd(iz3
,jz2
);
227 dx33
= _mm_sub_pd(ix3
,jx3
);
228 dy33
= _mm_sub_pd(iy3
,jy3
);
229 dz33
= _mm_sub_pd(iz3
,jz3
);
231 /* Calculate squared distance and things based on it */
232 rsq11
= gmx_mm_calc_rsq_pd(dx11
,dy11
,dz11
);
233 rsq12
= gmx_mm_calc_rsq_pd(dx12
,dy12
,dz12
);
234 rsq13
= gmx_mm_calc_rsq_pd(dx13
,dy13
,dz13
);
235 rsq21
= gmx_mm_calc_rsq_pd(dx21
,dy21
,dz21
);
236 rsq22
= gmx_mm_calc_rsq_pd(dx22
,dy22
,dz22
);
237 rsq23
= gmx_mm_calc_rsq_pd(dx23
,dy23
,dz23
);
238 rsq31
= gmx_mm_calc_rsq_pd(dx31
,dy31
,dz31
);
239 rsq32
= gmx_mm_calc_rsq_pd(dx32
,dy32
,dz32
);
240 rsq33
= gmx_mm_calc_rsq_pd(dx33
,dy33
,dz33
);
242 rinv11
= gmx_mm_invsqrt_pd(rsq11
);
243 rinv12
= gmx_mm_invsqrt_pd(rsq12
);
244 rinv13
= gmx_mm_invsqrt_pd(rsq13
);
245 rinv21
= gmx_mm_invsqrt_pd(rsq21
);
246 rinv22
= gmx_mm_invsqrt_pd(rsq22
);
247 rinv23
= gmx_mm_invsqrt_pd(rsq23
);
248 rinv31
= gmx_mm_invsqrt_pd(rsq31
);
249 rinv32
= gmx_mm_invsqrt_pd(rsq32
);
250 rinv33
= gmx_mm_invsqrt_pd(rsq33
);
252 rinvsq11
= _mm_mul_pd(rinv11
,rinv11
);
253 rinvsq12
= _mm_mul_pd(rinv12
,rinv12
);
254 rinvsq13
= _mm_mul_pd(rinv13
,rinv13
);
255 rinvsq21
= _mm_mul_pd(rinv21
,rinv21
);
256 rinvsq22
= _mm_mul_pd(rinv22
,rinv22
);
257 rinvsq23
= _mm_mul_pd(rinv23
,rinv23
);
258 rinvsq31
= _mm_mul_pd(rinv31
,rinv31
);
259 rinvsq32
= _mm_mul_pd(rinv32
,rinv32
);
260 rinvsq33
= _mm_mul_pd(rinv33
,rinv33
);
262 fjx1
= _mm_setzero_pd();
263 fjy1
= _mm_setzero_pd();
264 fjz1
= _mm_setzero_pd();
265 fjx2
= _mm_setzero_pd();
266 fjy2
= _mm_setzero_pd();
267 fjz2
= _mm_setzero_pd();
268 fjx3
= _mm_setzero_pd();
269 fjy3
= _mm_setzero_pd();
270 fjz3
= _mm_setzero_pd();
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
276 if (gmx_mm_any_lt(rsq11
,rcutoff2
))
279 /* REACTION-FIELD ELECTROSTATICS */
280 velec
= _mm_mul_pd(qq11
,_mm_sub_pd(_mm_add_pd(rinv11
,_mm_mul_pd(krf
,rsq11
)),crf
));
281 felec
= _mm_mul_pd(qq11
,_mm_sub_pd(_mm_mul_pd(rinv11
,rinvsq11
),krf2
));
283 cutoff_mask
= _mm_cmplt_pd(rsq11
,rcutoff2
);
285 /* Update potential sum for this i atom from the interaction with this j atom. */
286 velec
= _mm_and_pd(velec
,cutoff_mask
);
287 velecsum
= _mm_add_pd(velecsum
,velec
);
291 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
293 /* Calculate temporary vectorial force */
294 tx
= _mm_mul_pd(fscal
,dx11
);
295 ty
= _mm_mul_pd(fscal
,dy11
);
296 tz
= _mm_mul_pd(fscal
,dz11
);
298 /* Update vectorial force */
299 fix1
= _mm_add_pd(fix1
,tx
);
300 fiy1
= _mm_add_pd(fiy1
,ty
);
301 fiz1
= _mm_add_pd(fiz1
,tz
);
303 fjx1
= _mm_add_pd(fjx1
,tx
);
304 fjy1
= _mm_add_pd(fjy1
,ty
);
305 fjz1
= _mm_add_pd(fjz1
,tz
);
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 if (gmx_mm_any_lt(rsq12
,rcutoff2
))
316 /* REACTION-FIELD ELECTROSTATICS */
317 velec
= _mm_mul_pd(qq12
,_mm_sub_pd(_mm_add_pd(rinv12
,_mm_mul_pd(krf
,rsq12
)),crf
));
318 felec
= _mm_mul_pd(qq12
,_mm_sub_pd(_mm_mul_pd(rinv12
,rinvsq12
),krf2
));
320 cutoff_mask
= _mm_cmplt_pd(rsq12
,rcutoff2
);
322 /* Update potential sum for this i atom from the interaction with this j atom. */
323 velec
= _mm_and_pd(velec
,cutoff_mask
);
324 velecsum
= _mm_add_pd(velecsum
,velec
);
328 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
330 /* Calculate temporary vectorial force */
331 tx
= _mm_mul_pd(fscal
,dx12
);
332 ty
= _mm_mul_pd(fscal
,dy12
);
333 tz
= _mm_mul_pd(fscal
,dz12
);
335 /* Update vectorial force */
336 fix1
= _mm_add_pd(fix1
,tx
);
337 fiy1
= _mm_add_pd(fiy1
,ty
);
338 fiz1
= _mm_add_pd(fiz1
,tz
);
340 fjx2
= _mm_add_pd(fjx2
,tx
);
341 fjy2
= _mm_add_pd(fjy2
,ty
);
342 fjz2
= _mm_add_pd(fjz2
,tz
);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 if (gmx_mm_any_lt(rsq13
,rcutoff2
))
353 /* REACTION-FIELD ELECTROSTATICS */
354 velec
= _mm_mul_pd(qq13
,_mm_sub_pd(_mm_add_pd(rinv13
,_mm_mul_pd(krf
,rsq13
)),crf
));
355 felec
= _mm_mul_pd(qq13
,_mm_sub_pd(_mm_mul_pd(rinv13
,rinvsq13
),krf2
));
357 cutoff_mask
= _mm_cmplt_pd(rsq13
,rcutoff2
);
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velec
= _mm_and_pd(velec
,cutoff_mask
);
361 velecsum
= _mm_add_pd(velecsum
,velec
);
365 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
367 /* Calculate temporary vectorial force */
368 tx
= _mm_mul_pd(fscal
,dx13
);
369 ty
= _mm_mul_pd(fscal
,dy13
);
370 tz
= _mm_mul_pd(fscal
,dz13
);
372 /* Update vectorial force */
373 fix1
= _mm_add_pd(fix1
,tx
);
374 fiy1
= _mm_add_pd(fiy1
,ty
);
375 fiz1
= _mm_add_pd(fiz1
,tz
);
377 fjx3
= _mm_add_pd(fjx3
,tx
);
378 fjy3
= _mm_add_pd(fjy3
,ty
);
379 fjz3
= _mm_add_pd(fjz3
,tz
);
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
387 if (gmx_mm_any_lt(rsq21
,rcutoff2
))
390 /* REACTION-FIELD ELECTROSTATICS */
391 velec
= _mm_mul_pd(qq21
,_mm_sub_pd(_mm_add_pd(rinv21
,_mm_mul_pd(krf
,rsq21
)),crf
));
392 felec
= _mm_mul_pd(qq21
,_mm_sub_pd(_mm_mul_pd(rinv21
,rinvsq21
),krf2
));
394 cutoff_mask
= _mm_cmplt_pd(rsq21
,rcutoff2
);
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velec
= _mm_and_pd(velec
,cutoff_mask
);
398 velecsum
= _mm_add_pd(velecsum
,velec
);
402 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
404 /* Calculate temporary vectorial force */
405 tx
= _mm_mul_pd(fscal
,dx21
);
406 ty
= _mm_mul_pd(fscal
,dy21
);
407 tz
= _mm_mul_pd(fscal
,dz21
);
409 /* Update vectorial force */
410 fix2
= _mm_add_pd(fix2
,tx
);
411 fiy2
= _mm_add_pd(fiy2
,ty
);
412 fiz2
= _mm_add_pd(fiz2
,tz
);
414 fjx1
= _mm_add_pd(fjx1
,tx
);
415 fjy1
= _mm_add_pd(fjy1
,ty
);
416 fjz1
= _mm_add_pd(fjz1
,tz
);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 if (gmx_mm_any_lt(rsq22
,rcutoff2
))
427 /* REACTION-FIELD ELECTROSTATICS */
428 velec
= _mm_mul_pd(qq22
,_mm_sub_pd(_mm_add_pd(rinv22
,_mm_mul_pd(krf
,rsq22
)),crf
));
429 felec
= _mm_mul_pd(qq22
,_mm_sub_pd(_mm_mul_pd(rinv22
,rinvsq22
),krf2
));
431 cutoff_mask
= _mm_cmplt_pd(rsq22
,rcutoff2
);
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velec
= _mm_and_pd(velec
,cutoff_mask
);
435 velecsum
= _mm_add_pd(velecsum
,velec
);
439 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
441 /* Calculate temporary vectorial force */
442 tx
= _mm_mul_pd(fscal
,dx22
);
443 ty
= _mm_mul_pd(fscal
,dy22
);
444 tz
= _mm_mul_pd(fscal
,dz22
);
446 /* Update vectorial force */
447 fix2
= _mm_add_pd(fix2
,tx
);
448 fiy2
= _mm_add_pd(fiy2
,ty
);
449 fiz2
= _mm_add_pd(fiz2
,tz
);
451 fjx2
= _mm_add_pd(fjx2
,tx
);
452 fjy2
= _mm_add_pd(fjy2
,ty
);
453 fjz2
= _mm_add_pd(fjz2
,tz
);
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
461 if (gmx_mm_any_lt(rsq23
,rcutoff2
))
464 /* REACTION-FIELD ELECTROSTATICS */
465 velec
= _mm_mul_pd(qq23
,_mm_sub_pd(_mm_add_pd(rinv23
,_mm_mul_pd(krf
,rsq23
)),crf
));
466 felec
= _mm_mul_pd(qq23
,_mm_sub_pd(_mm_mul_pd(rinv23
,rinvsq23
),krf2
));
468 cutoff_mask
= _mm_cmplt_pd(rsq23
,rcutoff2
);
470 /* Update potential sum for this i atom from the interaction with this j atom. */
471 velec
= _mm_and_pd(velec
,cutoff_mask
);
472 velecsum
= _mm_add_pd(velecsum
,velec
);
476 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
478 /* Calculate temporary vectorial force */
479 tx
= _mm_mul_pd(fscal
,dx23
);
480 ty
= _mm_mul_pd(fscal
,dy23
);
481 tz
= _mm_mul_pd(fscal
,dz23
);
483 /* Update vectorial force */
484 fix2
= _mm_add_pd(fix2
,tx
);
485 fiy2
= _mm_add_pd(fiy2
,ty
);
486 fiz2
= _mm_add_pd(fiz2
,tz
);
488 fjx3
= _mm_add_pd(fjx3
,tx
);
489 fjy3
= _mm_add_pd(fjy3
,ty
);
490 fjz3
= _mm_add_pd(fjz3
,tz
);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 if (gmx_mm_any_lt(rsq31
,rcutoff2
))
501 /* REACTION-FIELD ELECTROSTATICS */
502 velec
= _mm_mul_pd(qq31
,_mm_sub_pd(_mm_add_pd(rinv31
,_mm_mul_pd(krf
,rsq31
)),crf
));
503 felec
= _mm_mul_pd(qq31
,_mm_sub_pd(_mm_mul_pd(rinv31
,rinvsq31
),krf2
));
505 cutoff_mask
= _mm_cmplt_pd(rsq31
,rcutoff2
);
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velec
= _mm_and_pd(velec
,cutoff_mask
);
509 velecsum
= _mm_add_pd(velecsum
,velec
);
513 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
515 /* Calculate temporary vectorial force */
516 tx
= _mm_mul_pd(fscal
,dx31
);
517 ty
= _mm_mul_pd(fscal
,dy31
);
518 tz
= _mm_mul_pd(fscal
,dz31
);
520 /* Update vectorial force */
521 fix3
= _mm_add_pd(fix3
,tx
);
522 fiy3
= _mm_add_pd(fiy3
,ty
);
523 fiz3
= _mm_add_pd(fiz3
,tz
);
525 fjx1
= _mm_add_pd(fjx1
,tx
);
526 fjy1
= _mm_add_pd(fjy1
,ty
);
527 fjz1
= _mm_add_pd(fjz1
,tz
);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 if (gmx_mm_any_lt(rsq32
,rcutoff2
))
538 /* REACTION-FIELD ELECTROSTATICS */
539 velec
= _mm_mul_pd(qq32
,_mm_sub_pd(_mm_add_pd(rinv32
,_mm_mul_pd(krf
,rsq32
)),crf
));
540 felec
= _mm_mul_pd(qq32
,_mm_sub_pd(_mm_mul_pd(rinv32
,rinvsq32
),krf2
));
542 cutoff_mask
= _mm_cmplt_pd(rsq32
,rcutoff2
);
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velec
= _mm_and_pd(velec
,cutoff_mask
);
546 velecsum
= _mm_add_pd(velecsum
,velec
);
550 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
552 /* Calculate temporary vectorial force */
553 tx
= _mm_mul_pd(fscal
,dx32
);
554 ty
= _mm_mul_pd(fscal
,dy32
);
555 tz
= _mm_mul_pd(fscal
,dz32
);
557 /* Update vectorial force */
558 fix3
= _mm_add_pd(fix3
,tx
);
559 fiy3
= _mm_add_pd(fiy3
,ty
);
560 fiz3
= _mm_add_pd(fiz3
,tz
);
562 fjx2
= _mm_add_pd(fjx2
,tx
);
563 fjy2
= _mm_add_pd(fjy2
,ty
);
564 fjz2
= _mm_add_pd(fjz2
,tz
);
568 /**************************
569 * CALCULATE INTERACTIONS *
570 **************************/
572 if (gmx_mm_any_lt(rsq33
,rcutoff2
))
575 /* REACTION-FIELD ELECTROSTATICS */
576 velec
= _mm_mul_pd(qq33
,_mm_sub_pd(_mm_add_pd(rinv33
,_mm_mul_pd(krf
,rsq33
)),crf
));
577 felec
= _mm_mul_pd(qq33
,_mm_sub_pd(_mm_mul_pd(rinv33
,rinvsq33
),krf2
));
579 cutoff_mask
= _mm_cmplt_pd(rsq33
,rcutoff2
);
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec
= _mm_and_pd(velec
,cutoff_mask
);
583 velecsum
= _mm_add_pd(velecsum
,velec
);
587 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
589 /* Calculate temporary vectorial force */
590 tx
= _mm_mul_pd(fscal
,dx33
);
591 ty
= _mm_mul_pd(fscal
,dy33
);
592 tz
= _mm_mul_pd(fscal
,dz33
);
594 /* Update vectorial force */
595 fix3
= _mm_add_pd(fix3
,tx
);
596 fiy3
= _mm_add_pd(fiy3
,ty
);
597 fiz3
= _mm_add_pd(fiz3
,tz
);
599 fjx3
= _mm_add_pd(fjx3
,tx
);
600 fjy3
= _mm_add_pd(fjy3
,ty
);
601 fjz3
= _mm_add_pd(fjz3
,tz
);
605 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f
+j_coord_offsetA
+DIM
,f
+j_coord_offsetB
+DIM
,fjx1
,fjy1
,fjz1
,fjx2
,fjy2
,fjz2
,fjx3
,fjy3
,fjz3
);
607 /* Inner loop uses 324 flops */
614 j_coord_offsetA
= DIM
*jnrA
;
616 /* load j atom coordinates */
617 gmx_mm_load_3rvec_1ptr_swizzle_pd(x
+j_coord_offsetA
+DIM
,
618 &jx1
,&jy1
,&jz1
,&jx2
,&jy2
,&jz2
,&jx3
,&jy3
,&jz3
);
620 /* Calculate displacement vector */
621 dx11
= _mm_sub_pd(ix1
,jx1
);
622 dy11
= _mm_sub_pd(iy1
,jy1
);
623 dz11
= _mm_sub_pd(iz1
,jz1
);
624 dx12
= _mm_sub_pd(ix1
,jx2
);
625 dy12
= _mm_sub_pd(iy1
,jy2
);
626 dz12
= _mm_sub_pd(iz1
,jz2
);
627 dx13
= _mm_sub_pd(ix1
,jx3
);
628 dy13
= _mm_sub_pd(iy1
,jy3
);
629 dz13
= _mm_sub_pd(iz1
,jz3
);
630 dx21
= _mm_sub_pd(ix2
,jx1
);
631 dy21
= _mm_sub_pd(iy2
,jy1
);
632 dz21
= _mm_sub_pd(iz2
,jz1
);
633 dx22
= _mm_sub_pd(ix2
,jx2
);
634 dy22
= _mm_sub_pd(iy2
,jy2
);
635 dz22
= _mm_sub_pd(iz2
,jz2
);
636 dx23
= _mm_sub_pd(ix2
,jx3
);
637 dy23
= _mm_sub_pd(iy2
,jy3
);
638 dz23
= _mm_sub_pd(iz2
,jz3
);
639 dx31
= _mm_sub_pd(ix3
,jx1
);
640 dy31
= _mm_sub_pd(iy3
,jy1
);
641 dz31
= _mm_sub_pd(iz3
,jz1
);
642 dx32
= _mm_sub_pd(ix3
,jx2
);
643 dy32
= _mm_sub_pd(iy3
,jy2
);
644 dz32
= _mm_sub_pd(iz3
,jz2
);
645 dx33
= _mm_sub_pd(ix3
,jx3
);
646 dy33
= _mm_sub_pd(iy3
,jy3
);
647 dz33
= _mm_sub_pd(iz3
,jz3
);
649 /* Calculate squared distance and things based on it */
650 rsq11
= gmx_mm_calc_rsq_pd(dx11
,dy11
,dz11
);
651 rsq12
= gmx_mm_calc_rsq_pd(dx12
,dy12
,dz12
);
652 rsq13
= gmx_mm_calc_rsq_pd(dx13
,dy13
,dz13
);
653 rsq21
= gmx_mm_calc_rsq_pd(dx21
,dy21
,dz21
);
654 rsq22
= gmx_mm_calc_rsq_pd(dx22
,dy22
,dz22
);
655 rsq23
= gmx_mm_calc_rsq_pd(dx23
,dy23
,dz23
);
656 rsq31
= gmx_mm_calc_rsq_pd(dx31
,dy31
,dz31
);
657 rsq32
= gmx_mm_calc_rsq_pd(dx32
,dy32
,dz32
);
658 rsq33
= gmx_mm_calc_rsq_pd(dx33
,dy33
,dz33
);
660 rinv11
= gmx_mm_invsqrt_pd(rsq11
);
661 rinv12
= gmx_mm_invsqrt_pd(rsq12
);
662 rinv13
= gmx_mm_invsqrt_pd(rsq13
);
663 rinv21
= gmx_mm_invsqrt_pd(rsq21
);
664 rinv22
= gmx_mm_invsqrt_pd(rsq22
);
665 rinv23
= gmx_mm_invsqrt_pd(rsq23
);
666 rinv31
= gmx_mm_invsqrt_pd(rsq31
);
667 rinv32
= gmx_mm_invsqrt_pd(rsq32
);
668 rinv33
= gmx_mm_invsqrt_pd(rsq33
);
670 rinvsq11
= _mm_mul_pd(rinv11
,rinv11
);
671 rinvsq12
= _mm_mul_pd(rinv12
,rinv12
);
672 rinvsq13
= _mm_mul_pd(rinv13
,rinv13
);
673 rinvsq21
= _mm_mul_pd(rinv21
,rinv21
);
674 rinvsq22
= _mm_mul_pd(rinv22
,rinv22
);
675 rinvsq23
= _mm_mul_pd(rinv23
,rinv23
);
676 rinvsq31
= _mm_mul_pd(rinv31
,rinv31
);
677 rinvsq32
= _mm_mul_pd(rinv32
,rinv32
);
678 rinvsq33
= _mm_mul_pd(rinv33
,rinv33
);
680 fjx1
= _mm_setzero_pd();
681 fjy1
= _mm_setzero_pd();
682 fjz1
= _mm_setzero_pd();
683 fjx2
= _mm_setzero_pd();
684 fjy2
= _mm_setzero_pd();
685 fjz2
= _mm_setzero_pd();
686 fjx3
= _mm_setzero_pd();
687 fjy3
= _mm_setzero_pd();
688 fjz3
= _mm_setzero_pd();
690 /**************************
691 * CALCULATE INTERACTIONS *
692 **************************/
694 if (gmx_mm_any_lt(rsq11
,rcutoff2
))
697 /* REACTION-FIELD ELECTROSTATICS */
698 velec
= _mm_mul_pd(qq11
,_mm_sub_pd(_mm_add_pd(rinv11
,_mm_mul_pd(krf
,rsq11
)),crf
));
699 felec
= _mm_mul_pd(qq11
,_mm_sub_pd(_mm_mul_pd(rinv11
,rinvsq11
),krf2
));
701 cutoff_mask
= _mm_cmplt_pd(rsq11
,rcutoff2
);
703 /* Update potential sum for this i atom from the interaction with this j atom. */
704 velec
= _mm_and_pd(velec
,cutoff_mask
);
705 velec
= _mm_unpacklo_pd(velec
,_mm_setzero_pd());
706 velecsum
= _mm_add_pd(velecsum
,velec
);
710 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
712 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
714 /* Calculate temporary vectorial force */
715 tx
= _mm_mul_pd(fscal
,dx11
);
716 ty
= _mm_mul_pd(fscal
,dy11
);
717 tz
= _mm_mul_pd(fscal
,dz11
);
719 /* Update vectorial force */
720 fix1
= _mm_add_pd(fix1
,tx
);
721 fiy1
= _mm_add_pd(fiy1
,ty
);
722 fiz1
= _mm_add_pd(fiz1
,tz
);
724 fjx1
= _mm_add_pd(fjx1
,tx
);
725 fjy1
= _mm_add_pd(fjy1
,ty
);
726 fjz1
= _mm_add_pd(fjz1
,tz
);
730 /**************************
731 * CALCULATE INTERACTIONS *
732 **************************/
734 if (gmx_mm_any_lt(rsq12
,rcutoff2
))
737 /* REACTION-FIELD ELECTROSTATICS */
738 velec
= _mm_mul_pd(qq12
,_mm_sub_pd(_mm_add_pd(rinv12
,_mm_mul_pd(krf
,rsq12
)),crf
));
739 felec
= _mm_mul_pd(qq12
,_mm_sub_pd(_mm_mul_pd(rinv12
,rinvsq12
),krf2
));
741 cutoff_mask
= _mm_cmplt_pd(rsq12
,rcutoff2
);
743 /* Update potential sum for this i atom from the interaction with this j atom. */
744 velec
= _mm_and_pd(velec
,cutoff_mask
);
745 velec
= _mm_unpacklo_pd(velec
,_mm_setzero_pd());
746 velecsum
= _mm_add_pd(velecsum
,velec
);
750 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
752 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
754 /* Calculate temporary vectorial force */
755 tx
= _mm_mul_pd(fscal
,dx12
);
756 ty
= _mm_mul_pd(fscal
,dy12
);
757 tz
= _mm_mul_pd(fscal
,dz12
);
759 /* Update vectorial force */
760 fix1
= _mm_add_pd(fix1
,tx
);
761 fiy1
= _mm_add_pd(fiy1
,ty
);
762 fiz1
= _mm_add_pd(fiz1
,tz
);
764 fjx2
= _mm_add_pd(fjx2
,tx
);
765 fjy2
= _mm_add_pd(fjy2
,ty
);
766 fjz2
= _mm_add_pd(fjz2
,tz
);
770 /**************************
771 * CALCULATE INTERACTIONS *
772 **************************/
774 if (gmx_mm_any_lt(rsq13
,rcutoff2
))
777 /* REACTION-FIELD ELECTROSTATICS */
778 velec
= _mm_mul_pd(qq13
,_mm_sub_pd(_mm_add_pd(rinv13
,_mm_mul_pd(krf
,rsq13
)),crf
));
779 felec
= _mm_mul_pd(qq13
,_mm_sub_pd(_mm_mul_pd(rinv13
,rinvsq13
),krf2
));
781 cutoff_mask
= _mm_cmplt_pd(rsq13
,rcutoff2
);
783 /* Update potential sum for this i atom from the interaction with this j atom. */
784 velec
= _mm_and_pd(velec
,cutoff_mask
);
785 velec
= _mm_unpacklo_pd(velec
,_mm_setzero_pd());
786 velecsum
= _mm_add_pd(velecsum
,velec
);
790 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
792 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
794 /* Calculate temporary vectorial force */
795 tx
= _mm_mul_pd(fscal
,dx13
);
796 ty
= _mm_mul_pd(fscal
,dy13
);
797 tz
= _mm_mul_pd(fscal
,dz13
);
799 /* Update vectorial force */
800 fix1
= _mm_add_pd(fix1
,tx
);
801 fiy1
= _mm_add_pd(fiy1
,ty
);
802 fiz1
= _mm_add_pd(fiz1
,tz
);
804 fjx3
= _mm_add_pd(fjx3
,tx
);
805 fjy3
= _mm_add_pd(fjy3
,ty
);
806 fjz3
= _mm_add_pd(fjz3
,tz
);
810 /**************************
811 * CALCULATE INTERACTIONS *
812 **************************/
814 if (gmx_mm_any_lt(rsq21
,rcutoff2
))
817 /* REACTION-FIELD ELECTROSTATICS */
818 velec
= _mm_mul_pd(qq21
,_mm_sub_pd(_mm_add_pd(rinv21
,_mm_mul_pd(krf
,rsq21
)),crf
));
819 felec
= _mm_mul_pd(qq21
,_mm_sub_pd(_mm_mul_pd(rinv21
,rinvsq21
),krf2
));
821 cutoff_mask
= _mm_cmplt_pd(rsq21
,rcutoff2
);
823 /* Update potential sum for this i atom from the interaction with this j atom. */
824 velec
= _mm_and_pd(velec
,cutoff_mask
);
825 velec
= _mm_unpacklo_pd(velec
,_mm_setzero_pd());
826 velecsum
= _mm_add_pd(velecsum
,velec
);
830 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
832 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
834 /* Calculate temporary vectorial force */
835 tx
= _mm_mul_pd(fscal
,dx21
);
836 ty
= _mm_mul_pd(fscal
,dy21
);
837 tz
= _mm_mul_pd(fscal
,dz21
);
839 /* Update vectorial force */
840 fix2
= _mm_add_pd(fix2
,tx
);
841 fiy2
= _mm_add_pd(fiy2
,ty
);
842 fiz2
= _mm_add_pd(fiz2
,tz
);
844 fjx1
= _mm_add_pd(fjx1
,tx
);
845 fjy1
= _mm_add_pd(fjy1
,ty
);
846 fjz1
= _mm_add_pd(fjz1
,tz
);
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
854 if (gmx_mm_any_lt(rsq22
,rcutoff2
))
857 /* REACTION-FIELD ELECTROSTATICS */
858 velec
= _mm_mul_pd(qq22
,_mm_sub_pd(_mm_add_pd(rinv22
,_mm_mul_pd(krf
,rsq22
)),crf
));
859 felec
= _mm_mul_pd(qq22
,_mm_sub_pd(_mm_mul_pd(rinv22
,rinvsq22
),krf2
));
861 cutoff_mask
= _mm_cmplt_pd(rsq22
,rcutoff2
);
863 /* Update potential sum for this i atom from the interaction with this j atom. */
864 velec
= _mm_and_pd(velec
,cutoff_mask
);
865 velec
= _mm_unpacklo_pd(velec
,_mm_setzero_pd());
866 velecsum
= _mm_add_pd(velecsum
,velec
);
870 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
872 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
874 /* Calculate temporary vectorial force */
875 tx
= _mm_mul_pd(fscal
,dx22
);
876 ty
= _mm_mul_pd(fscal
,dy22
);
877 tz
= _mm_mul_pd(fscal
,dz22
);
879 /* Update vectorial force */
880 fix2
= _mm_add_pd(fix2
,tx
);
881 fiy2
= _mm_add_pd(fiy2
,ty
);
882 fiz2
= _mm_add_pd(fiz2
,tz
);
884 fjx2
= _mm_add_pd(fjx2
,tx
);
885 fjy2
= _mm_add_pd(fjy2
,ty
);
886 fjz2
= _mm_add_pd(fjz2
,tz
);
890 /**************************
891 * CALCULATE INTERACTIONS *
892 **************************/
894 if (gmx_mm_any_lt(rsq23
,rcutoff2
))
897 /* REACTION-FIELD ELECTROSTATICS */
898 velec
= _mm_mul_pd(qq23
,_mm_sub_pd(_mm_add_pd(rinv23
,_mm_mul_pd(krf
,rsq23
)),crf
));
899 felec
= _mm_mul_pd(qq23
,_mm_sub_pd(_mm_mul_pd(rinv23
,rinvsq23
),krf2
));
901 cutoff_mask
= _mm_cmplt_pd(rsq23
,rcutoff2
);
903 /* Update potential sum for this i atom from the interaction with this j atom. */
904 velec
= _mm_and_pd(velec
,cutoff_mask
);
905 velec
= _mm_unpacklo_pd(velec
,_mm_setzero_pd());
906 velecsum
= _mm_add_pd(velecsum
,velec
);
910 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
912 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
914 /* Calculate temporary vectorial force */
915 tx
= _mm_mul_pd(fscal
,dx23
);
916 ty
= _mm_mul_pd(fscal
,dy23
);
917 tz
= _mm_mul_pd(fscal
,dz23
);
919 /* Update vectorial force */
920 fix2
= _mm_add_pd(fix2
,tx
);
921 fiy2
= _mm_add_pd(fiy2
,ty
);
922 fiz2
= _mm_add_pd(fiz2
,tz
);
924 fjx3
= _mm_add_pd(fjx3
,tx
);
925 fjy3
= _mm_add_pd(fjy3
,ty
);
926 fjz3
= _mm_add_pd(fjz3
,tz
);
930 /**************************
931 * CALCULATE INTERACTIONS *
932 **************************/
934 if (gmx_mm_any_lt(rsq31
,rcutoff2
))
937 /* REACTION-FIELD ELECTROSTATICS */
938 velec
= _mm_mul_pd(qq31
,_mm_sub_pd(_mm_add_pd(rinv31
,_mm_mul_pd(krf
,rsq31
)),crf
));
939 felec
= _mm_mul_pd(qq31
,_mm_sub_pd(_mm_mul_pd(rinv31
,rinvsq31
),krf2
));
941 cutoff_mask
= _mm_cmplt_pd(rsq31
,rcutoff2
);
943 /* Update potential sum for this i atom from the interaction with this j atom. */
944 velec
= _mm_and_pd(velec
,cutoff_mask
);
945 velec
= _mm_unpacklo_pd(velec
,_mm_setzero_pd());
946 velecsum
= _mm_add_pd(velecsum
,velec
);
950 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
952 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
954 /* Calculate temporary vectorial force */
955 tx
= _mm_mul_pd(fscal
,dx31
);
956 ty
= _mm_mul_pd(fscal
,dy31
);
957 tz
= _mm_mul_pd(fscal
,dz31
);
959 /* Update vectorial force */
960 fix3
= _mm_add_pd(fix3
,tx
);
961 fiy3
= _mm_add_pd(fiy3
,ty
);
962 fiz3
= _mm_add_pd(fiz3
,tz
);
964 fjx1
= _mm_add_pd(fjx1
,tx
);
965 fjy1
= _mm_add_pd(fjy1
,ty
);
966 fjz1
= _mm_add_pd(fjz1
,tz
);
970 /**************************
971 * CALCULATE INTERACTIONS *
972 **************************/
974 if (gmx_mm_any_lt(rsq32
,rcutoff2
))
977 /* REACTION-FIELD ELECTROSTATICS */
978 velec
= _mm_mul_pd(qq32
,_mm_sub_pd(_mm_add_pd(rinv32
,_mm_mul_pd(krf
,rsq32
)),crf
));
979 felec
= _mm_mul_pd(qq32
,_mm_sub_pd(_mm_mul_pd(rinv32
,rinvsq32
),krf2
));
981 cutoff_mask
= _mm_cmplt_pd(rsq32
,rcutoff2
);
983 /* Update potential sum for this i atom from the interaction with this j atom. */
984 velec
= _mm_and_pd(velec
,cutoff_mask
);
985 velec
= _mm_unpacklo_pd(velec
,_mm_setzero_pd());
986 velecsum
= _mm_add_pd(velecsum
,velec
);
990 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
992 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
994 /* Calculate temporary vectorial force */
995 tx
= _mm_mul_pd(fscal
,dx32
);
996 ty
= _mm_mul_pd(fscal
,dy32
);
997 tz
= _mm_mul_pd(fscal
,dz32
);
999 /* Update vectorial force */
1000 fix3
= _mm_add_pd(fix3
,tx
);
1001 fiy3
= _mm_add_pd(fiy3
,ty
);
1002 fiz3
= _mm_add_pd(fiz3
,tz
);
1004 fjx2
= _mm_add_pd(fjx2
,tx
);
1005 fjy2
= _mm_add_pd(fjy2
,ty
);
1006 fjz2
= _mm_add_pd(fjz2
,tz
);
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1014 if (gmx_mm_any_lt(rsq33
,rcutoff2
))
1017 /* REACTION-FIELD ELECTROSTATICS */
1018 velec
= _mm_mul_pd(qq33
,_mm_sub_pd(_mm_add_pd(rinv33
,_mm_mul_pd(krf
,rsq33
)),crf
));
1019 felec
= _mm_mul_pd(qq33
,_mm_sub_pd(_mm_mul_pd(rinv33
,rinvsq33
),krf2
));
1021 cutoff_mask
= _mm_cmplt_pd(rsq33
,rcutoff2
);
1023 /* Update potential sum for this i atom from the interaction with this j atom. */
1024 velec
= _mm_and_pd(velec
,cutoff_mask
);
1025 velec
= _mm_unpacklo_pd(velec
,_mm_setzero_pd());
1026 velecsum
= _mm_add_pd(velecsum
,velec
);
1030 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1032 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
1034 /* Calculate temporary vectorial force */
1035 tx
= _mm_mul_pd(fscal
,dx33
);
1036 ty
= _mm_mul_pd(fscal
,dy33
);
1037 tz
= _mm_mul_pd(fscal
,dz33
);
1039 /* Update vectorial force */
1040 fix3
= _mm_add_pd(fix3
,tx
);
1041 fiy3
= _mm_add_pd(fiy3
,ty
);
1042 fiz3
= _mm_add_pd(fiz3
,tz
);
1044 fjx3
= _mm_add_pd(fjx3
,tx
);
1045 fjy3
= _mm_add_pd(fjy3
,ty
);
1046 fjz3
= _mm_add_pd(fjz3
,tz
);
1050 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f
+j_coord_offsetA
+DIM
,fjx1
,fjy1
,fjz1
,fjx2
,fjy2
,fjz2
,fjx3
,fjy3
,fjz3
);
1052 /* Inner loop uses 324 flops */
1055 /* End of innermost loop */
1057 gmx_mm_update_iforce_3atom_swizzle_pd(fix1
,fiy1
,fiz1
,fix2
,fiy2
,fiz2
,fix3
,fiy3
,fiz3
,
1058 f
+i_coord_offset
+DIM
,fshift
+i_shift_offset
);
1061 /* Update potential energies */
1062 gmx_mm_update_1pot_pd(velecsum
,kernel_data
->energygrp_elec
+ggid
);
1064 /* Increment number of inner iterations */
1065 inneriter
+= j_index_end
- j_index_start
;
1067 /* Outer loop uses 19 flops */
1070 /* Increment number of outer iterations */
1073 /* Update outer/inner flops */
1075 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_W4W4_VF
,outeriter
*19 + inneriter
*324);
1078 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sse4_1_double
1079 * Electrostatics interaction: ReactionField
1080 * VdW interaction: None
1081 * Geometry: Water4-Water4
1082 * Calculate force/pot: Force
1085 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sse4_1_double
1086 (t_nblist
* gmx_restrict nlist
,
1087 rvec
* gmx_restrict xx
,
1088 rvec
* gmx_restrict ff
,
1089 t_forcerec
* gmx_restrict fr
,
1090 t_mdatoms
* gmx_restrict mdatoms
,
1091 nb_kernel_data_t gmx_unused
* gmx_restrict kernel_data
,
1092 t_nrnb
* gmx_restrict nrnb
)
1094 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1095 * just 0 for non-waters.
1096 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1097 * jnr indices corresponding to data put in the four positions in the SIMD register.
1099 int i_shift_offset
,i_coord_offset
,outeriter
,inneriter
;
1100 int j_index_start
,j_index_end
,jidx
,nri
,inr
,ggid
,iidx
;
1102 int j_coord_offsetA
,j_coord_offsetB
;
1103 int *iinr
,*jindex
,*jjnr
,*shiftidx
,*gid
;
1104 real rcutoff_scalar
;
1105 real
*shiftvec
,*fshift
,*x
,*f
;
1106 __m128d tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
,jidxall
;
1108 __m128d ix1
,iy1
,iz1
,fix1
,fiy1
,fiz1
,iq1
,isai1
;
1110 __m128d ix2
,iy2
,iz2
,fix2
,fiy2
,fiz2
,iq2
,isai2
;
1112 __m128d ix3
,iy3
,iz3
,fix3
,fiy3
,fiz3
,iq3
,isai3
;
1113 int vdwjidx1A
,vdwjidx1B
;
1114 __m128d jx1
,jy1
,jz1
,fjx1
,fjy1
,fjz1
,jq1
,isaj1
;
1115 int vdwjidx2A
,vdwjidx2B
;
1116 __m128d jx2
,jy2
,jz2
,fjx2
,fjy2
,fjz2
,jq2
,isaj2
;
1117 int vdwjidx3A
,vdwjidx3B
;
1118 __m128d jx3
,jy3
,jz3
,fjx3
,fjy3
,fjz3
,jq3
,isaj3
;
1119 __m128d dx11
,dy11
,dz11
,rsq11
,rinv11
,rinvsq11
,r11
,qq11
,c6_11
,c12_11
;
1120 __m128d dx12
,dy12
,dz12
,rsq12
,rinv12
,rinvsq12
,r12
,qq12
,c6_12
,c12_12
;
1121 __m128d dx13
,dy13
,dz13
,rsq13
,rinv13
,rinvsq13
,r13
,qq13
,c6_13
,c12_13
;
1122 __m128d dx21
,dy21
,dz21
,rsq21
,rinv21
,rinvsq21
,r21
,qq21
,c6_21
,c12_21
;
1123 __m128d dx22
,dy22
,dz22
,rsq22
,rinv22
,rinvsq22
,r22
,qq22
,c6_22
,c12_22
;
1124 __m128d dx23
,dy23
,dz23
,rsq23
,rinv23
,rinvsq23
,r23
,qq23
,c6_23
,c12_23
;
1125 __m128d dx31
,dy31
,dz31
,rsq31
,rinv31
,rinvsq31
,r31
,qq31
,c6_31
,c12_31
;
1126 __m128d dx32
,dy32
,dz32
,rsq32
,rinv32
,rinvsq32
,r32
,qq32
,c6_32
,c12_32
;
1127 __m128d dx33
,dy33
,dz33
,rsq33
,rinv33
,rinvsq33
,r33
,qq33
,c6_33
,c12_33
;
1128 __m128d velec
,felec
,velecsum
,facel
,crf
,krf
,krf2
;
1130 __m128d dummy_mask
,cutoff_mask
;
1131 __m128d signbit
= gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1132 __m128d one
= _mm_set1_pd(1.0);
1133 __m128d two
= _mm_set1_pd(2.0);
1139 jindex
= nlist
->jindex
;
1141 shiftidx
= nlist
->shift
;
1143 shiftvec
= fr
->shift_vec
[0];
1144 fshift
= fr
->fshift
[0];
1145 facel
= _mm_set1_pd(fr
->epsfac
);
1146 charge
= mdatoms
->chargeA
;
1147 krf
= _mm_set1_pd(fr
->ic
->k_rf
);
1148 krf2
= _mm_set1_pd(fr
->ic
->k_rf
*2.0);
1149 crf
= _mm_set1_pd(fr
->ic
->c_rf
);
1151 /* Setup water-specific parameters */
1152 inr
= nlist
->iinr
[0];
1153 iq1
= _mm_mul_pd(facel
,_mm_set1_pd(charge
[inr
+1]));
1154 iq2
= _mm_mul_pd(facel
,_mm_set1_pd(charge
[inr
+2]));
1155 iq3
= _mm_mul_pd(facel
,_mm_set1_pd(charge
[inr
+3]));
1157 jq1
= _mm_set1_pd(charge
[inr
+1]);
1158 jq2
= _mm_set1_pd(charge
[inr
+2]);
1159 jq3
= _mm_set1_pd(charge
[inr
+3]);
1160 qq11
= _mm_mul_pd(iq1
,jq1
);
1161 qq12
= _mm_mul_pd(iq1
,jq2
);
1162 qq13
= _mm_mul_pd(iq1
,jq3
);
1163 qq21
= _mm_mul_pd(iq2
,jq1
);
1164 qq22
= _mm_mul_pd(iq2
,jq2
);
1165 qq23
= _mm_mul_pd(iq2
,jq3
);
1166 qq31
= _mm_mul_pd(iq3
,jq1
);
1167 qq32
= _mm_mul_pd(iq3
,jq2
);
1168 qq33
= _mm_mul_pd(iq3
,jq3
);
1170 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1171 rcutoff_scalar
= fr
->rcoulomb
;
1172 rcutoff
= _mm_set1_pd(rcutoff_scalar
);
1173 rcutoff2
= _mm_mul_pd(rcutoff
,rcutoff
);
1175 /* Avoid stupid compiler warnings */
1177 j_coord_offsetA
= 0;
1178 j_coord_offsetB
= 0;
1183 /* Start outer loop over neighborlists */
1184 for(iidx
=0; iidx
<nri
; iidx
++)
1186 /* Load shift vector for this list */
1187 i_shift_offset
= DIM
*shiftidx
[iidx
];
1189 /* Load limits for loop over neighbors */
1190 j_index_start
= jindex
[iidx
];
1191 j_index_end
= jindex
[iidx
+1];
1193 /* Get outer coordinate index */
1195 i_coord_offset
= DIM
*inr
;
1197 /* Load i particle coords and add shift vector */
1198 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec
+i_shift_offset
,x
+i_coord_offset
+DIM
,
1199 &ix1
,&iy1
,&iz1
,&ix2
,&iy2
,&iz2
,&ix3
,&iy3
,&iz3
);
1201 fix1
= _mm_setzero_pd();
1202 fiy1
= _mm_setzero_pd();
1203 fiz1
= _mm_setzero_pd();
1204 fix2
= _mm_setzero_pd();
1205 fiy2
= _mm_setzero_pd();
1206 fiz2
= _mm_setzero_pd();
1207 fix3
= _mm_setzero_pd();
1208 fiy3
= _mm_setzero_pd();
1209 fiz3
= _mm_setzero_pd();
1211 /* Start inner kernel loop */
1212 for(jidx
=j_index_start
; jidx
<j_index_end
-1; jidx
+=2)
1215 /* Get j neighbor index, and coordinate index */
1217 jnrB
= jjnr
[jidx
+1];
1218 j_coord_offsetA
= DIM
*jnrA
;
1219 j_coord_offsetB
= DIM
*jnrB
;
1221 /* load j atom coordinates */
1222 gmx_mm_load_3rvec_2ptr_swizzle_pd(x
+j_coord_offsetA
+DIM
,x
+j_coord_offsetB
+DIM
,
1223 &jx1
,&jy1
,&jz1
,&jx2
,&jy2
,&jz2
,&jx3
,&jy3
,&jz3
);
1225 /* Calculate displacement vector */
1226 dx11
= _mm_sub_pd(ix1
,jx1
);
1227 dy11
= _mm_sub_pd(iy1
,jy1
);
1228 dz11
= _mm_sub_pd(iz1
,jz1
);
1229 dx12
= _mm_sub_pd(ix1
,jx2
);
1230 dy12
= _mm_sub_pd(iy1
,jy2
);
1231 dz12
= _mm_sub_pd(iz1
,jz2
);
1232 dx13
= _mm_sub_pd(ix1
,jx3
);
1233 dy13
= _mm_sub_pd(iy1
,jy3
);
1234 dz13
= _mm_sub_pd(iz1
,jz3
);
1235 dx21
= _mm_sub_pd(ix2
,jx1
);
1236 dy21
= _mm_sub_pd(iy2
,jy1
);
1237 dz21
= _mm_sub_pd(iz2
,jz1
);
1238 dx22
= _mm_sub_pd(ix2
,jx2
);
1239 dy22
= _mm_sub_pd(iy2
,jy2
);
1240 dz22
= _mm_sub_pd(iz2
,jz2
);
1241 dx23
= _mm_sub_pd(ix2
,jx3
);
1242 dy23
= _mm_sub_pd(iy2
,jy3
);
1243 dz23
= _mm_sub_pd(iz2
,jz3
);
1244 dx31
= _mm_sub_pd(ix3
,jx1
);
1245 dy31
= _mm_sub_pd(iy3
,jy1
);
1246 dz31
= _mm_sub_pd(iz3
,jz1
);
1247 dx32
= _mm_sub_pd(ix3
,jx2
);
1248 dy32
= _mm_sub_pd(iy3
,jy2
);
1249 dz32
= _mm_sub_pd(iz3
,jz2
);
1250 dx33
= _mm_sub_pd(ix3
,jx3
);
1251 dy33
= _mm_sub_pd(iy3
,jy3
);
1252 dz33
= _mm_sub_pd(iz3
,jz3
);
1254 /* Calculate squared distance and things based on it */
1255 rsq11
= gmx_mm_calc_rsq_pd(dx11
,dy11
,dz11
);
1256 rsq12
= gmx_mm_calc_rsq_pd(dx12
,dy12
,dz12
);
1257 rsq13
= gmx_mm_calc_rsq_pd(dx13
,dy13
,dz13
);
1258 rsq21
= gmx_mm_calc_rsq_pd(dx21
,dy21
,dz21
);
1259 rsq22
= gmx_mm_calc_rsq_pd(dx22
,dy22
,dz22
);
1260 rsq23
= gmx_mm_calc_rsq_pd(dx23
,dy23
,dz23
);
1261 rsq31
= gmx_mm_calc_rsq_pd(dx31
,dy31
,dz31
);
1262 rsq32
= gmx_mm_calc_rsq_pd(dx32
,dy32
,dz32
);
1263 rsq33
= gmx_mm_calc_rsq_pd(dx33
,dy33
,dz33
);
1265 rinv11
= gmx_mm_invsqrt_pd(rsq11
);
1266 rinv12
= gmx_mm_invsqrt_pd(rsq12
);
1267 rinv13
= gmx_mm_invsqrt_pd(rsq13
);
1268 rinv21
= gmx_mm_invsqrt_pd(rsq21
);
1269 rinv22
= gmx_mm_invsqrt_pd(rsq22
);
1270 rinv23
= gmx_mm_invsqrt_pd(rsq23
);
1271 rinv31
= gmx_mm_invsqrt_pd(rsq31
);
1272 rinv32
= gmx_mm_invsqrt_pd(rsq32
);
1273 rinv33
= gmx_mm_invsqrt_pd(rsq33
);
1275 rinvsq11
= _mm_mul_pd(rinv11
,rinv11
);
1276 rinvsq12
= _mm_mul_pd(rinv12
,rinv12
);
1277 rinvsq13
= _mm_mul_pd(rinv13
,rinv13
);
1278 rinvsq21
= _mm_mul_pd(rinv21
,rinv21
);
1279 rinvsq22
= _mm_mul_pd(rinv22
,rinv22
);
1280 rinvsq23
= _mm_mul_pd(rinv23
,rinv23
);
1281 rinvsq31
= _mm_mul_pd(rinv31
,rinv31
);
1282 rinvsq32
= _mm_mul_pd(rinv32
,rinv32
);
1283 rinvsq33
= _mm_mul_pd(rinv33
,rinv33
);
1285 fjx1
= _mm_setzero_pd();
1286 fjy1
= _mm_setzero_pd();
1287 fjz1
= _mm_setzero_pd();
1288 fjx2
= _mm_setzero_pd();
1289 fjy2
= _mm_setzero_pd();
1290 fjz2
= _mm_setzero_pd();
1291 fjx3
= _mm_setzero_pd();
1292 fjy3
= _mm_setzero_pd();
1293 fjz3
= _mm_setzero_pd();
1295 /**************************
1296 * CALCULATE INTERACTIONS *
1297 **************************/
1299 if (gmx_mm_any_lt(rsq11
,rcutoff2
))
1302 /* REACTION-FIELD ELECTROSTATICS */
1303 felec
= _mm_mul_pd(qq11
,_mm_sub_pd(_mm_mul_pd(rinv11
,rinvsq11
),krf2
));
1305 cutoff_mask
= _mm_cmplt_pd(rsq11
,rcutoff2
);
1309 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1311 /* Calculate temporary vectorial force */
1312 tx
= _mm_mul_pd(fscal
,dx11
);
1313 ty
= _mm_mul_pd(fscal
,dy11
);
1314 tz
= _mm_mul_pd(fscal
,dz11
);
1316 /* Update vectorial force */
1317 fix1
= _mm_add_pd(fix1
,tx
);
1318 fiy1
= _mm_add_pd(fiy1
,ty
);
1319 fiz1
= _mm_add_pd(fiz1
,tz
);
1321 fjx1
= _mm_add_pd(fjx1
,tx
);
1322 fjy1
= _mm_add_pd(fjy1
,ty
);
1323 fjz1
= _mm_add_pd(fjz1
,tz
);
1327 /**************************
1328 * CALCULATE INTERACTIONS *
1329 **************************/
1331 if (gmx_mm_any_lt(rsq12
,rcutoff2
))
1334 /* REACTION-FIELD ELECTROSTATICS */
1335 felec
= _mm_mul_pd(qq12
,_mm_sub_pd(_mm_mul_pd(rinv12
,rinvsq12
),krf2
));
1337 cutoff_mask
= _mm_cmplt_pd(rsq12
,rcutoff2
);
1341 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1343 /* Calculate temporary vectorial force */
1344 tx
= _mm_mul_pd(fscal
,dx12
);
1345 ty
= _mm_mul_pd(fscal
,dy12
);
1346 tz
= _mm_mul_pd(fscal
,dz12
);
1348 /* Update vectorial force */
1349 fix1
= _mm_add_pd(fix1
,tx
);
1350 fiy1
= _mm_add_pd(fiy1
,ty
);
1351 fiz1
= _mm_add_pd(fiz1
,tz
);
1353 fjx2
= _mm_add_pd(fjx2
,tx
);
1354 fjy2
= _mm_add_pd(fjy2
,ty
);
1355 fjz2
= _mm_add_pd(fjz2
,tz
);
1359 /**************************
1360 * CALCULATE INTERACTIONS *
1361 **************************/
1363 if (gmx_mm_any_lt(rsq13
,rcutoff2
))
1366 /* REACTION-FIELD ELECTROSTATICS */
1367 felec
= _mm_mul_pd(qq13
,_mm_sub_pd(_mm_mul_pd(rinv13
,rinvsq13
),krf2
));
1369 cutoff_mask
= _mm_cmplt_pd(rsq13
,rcutoff2
);
1373 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1375 /* Calculate temporary vectorial force */
1376 tx
= _mm_mul_pd(fscal
,dx13
);
1377 ty
= _mm_mul_pd(fscal
,dy13
);
1378 tz
= _mm_mul_pd(fscal
,dz13
);
1380 /* Update vectorial force */
1381 fix1
= _mm_add_pd(fix1
,tx
);
1382 fiy1
= _mm_add_pd(fiy1
,ty
);
1383 fiz1
= _mm_add_pd(fiz1
,tz
);
1385 fjx3
= _mm_add_pd(fjx3
,tx
);
1386 fjy3
= _mm_add_pd(fjy3
,ty
);
1387 fjz3
= _mm_add_pd(fjz3
,tz
);
1391 /**************************
1392 * CALCULATE INTERACTIONS *
1393 **************************/
1395 if (gmx_mm_any_lt(rsq21
,rcutoff2
))
1398 /* REACTION-FIELD ELECTROSTATICS */
1399 felec
= _mm_mul_pd(qq21
,_mm_sub_pd(_mm_mul_pd(rinv21
,rinvsq21
),krf2
));
1401 cutoff_mask
= _mm_cmplt_pd(rsq21
,rcutoff2
);
1405 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1407 /* Calculate temporary vectorial force */
1408 tx
= _mm_mul_pd(fscal
,dx21
);
1409 ty
= _mm_mul_pd(fscal
,dy21
);
1410 tz
= _mm_mul_pd(fscal
,dz21
);
1412 /* Update vectorial force */
1413 fix2
= _mm_add_pd(fix2
,tx
);
1414 fiy2
= _mm_add_pd(fiy2
,ty
);
1415 fiz2
= _mm_add_pd(fiz2
,tz
);
1417 fjx1
= _mm_add_pd(fjx1
,tx
);
1418 fjy1
= _mm_add_pd(fjy1
,ty
);
1419 fjz1
= _mm_add_pd(fjz1
,tz
);
1423 /**************************
1424 * CALCULATE INTERACTIONS *
1425 **************************/
1427 if (gmx_mm_any_lt(rsq22
,rcutoff2
))
1430 /* REACTION-FIELD ELECTROSTATICS */
1431 felec
= _mm_mul_pd(qq22
,_mm_sub_pd(_mm_mul_pd(rinv22
,rinvsq22
),krf2
));
1433 cutoff_mask
= _mm_cmplt_pd(rsq22
,rcutoff2
);
1437 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1439 /* Calculate temporary vectorial force */
1440 tx
= _mm_mul_pd(fscal
,dx22
);
1441 ty
= _mm_mul_pd(fscal
,dy22
);
1442 tz
= _mm_mul_pd(fscal
,dz22
);
1444 /* Update vectorial force */
1445 fix2
= _mm_add_pd(fix2
,tx
);
1446 fiy2
= _mm_add_pd(fiy2
,ty
);
1447 fiz2
= _mm_add_pd(fiz2
,tz
);
1449 fjx2
= _mm_add_pd(fjx2
,tx
);
1450 fjy2
= _mm_add_pd(fjy2
,ty
);
1451 fjz2
= _mm_add_pd(fjz2
,tz
);
1455 /**************************
1456 * CALCULATE INTERACTIONS *
1457 **************************/
1459 if (gmx_mm_any_lt(rsq23
,rcutoff2
))
1462 /* REACTION-FIELD ELECTROSTATICS */
1463 felec
= _mm_mul_pd(qq23
,_mm_sub_pd(_mm_mul_pd(rinv23
,rinvsq23
),krf2
));
1465 cutoff_mask
= _mm_cmplt_pd(rsq23
,rcutoff2
);
1469 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1471 /* Calculate temporary vectorial force */
1472 tx
= _mm_mul_pd(fscal
,dx23
);
1473 ty
= _mm_mul_pd(fscal
,dy23
);
1474 tz
= _mm_mul_pd(fscal
,dz23
);
1476 /* Update vectorial force */
1477 fix2
= _mm_add_pd(fix2
,tx
);
1478 fiy2
= _mm_add_pd(fiy2
,ty
);
1479 fiz2
= _mm_add_pd(fiz2
,tz
);
1481 fjx3
= _mm_add_pd(fjx3
,tx
);
1482 fjy3
= _mm_add_pd(fjy3
,ty
);
1483 fjz3
= _mm_add_pd(fjz3
,tz
);
1487 /**************************
1488 * CALCULATE INTERACTIONS *
1489 **************************/
1491 if (gmx_mm_any_lt(rsq31
,rcutoff2
))
1494 /* REACTION-FIELD ELECTROSTATICS */
1495 felec
= _mm_mul_pd(qq31
,_mm_sub_pd(_mm_mul_pd(rinv31
,rinvsq31
),krf2
));
1497 cutoff_mask
= _mm_cmplt_pd(rsq31
,rcutoff2
);
1501 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1503 /* Calculate temporary vectorial force */
1504 tx
= _mm_mul_pd(fscal
,dx31
);
1505 ty
= _mm_mul_pd(fscal
,dy31
);
1506 tz
= _mm_mul_pd(fscal
,dz31
);
1508 /* Update vectorial force */
1509 fix3
= _mm_add_pd(fix3
,tx
);
1510 fiy3
= _mm_add_pd(fiy3
,ty
);
1511 fiz3
= _mm_add_pd(fiz3
,tz
);
1513 fjx1
= _mm_add_pd(fjx1
,tx
);
1514 fjy1
= _mm_add_pd(fjy1
,ty
);
1515 fjz1
= _mm_add_pd(fjz1
,tz
);
1519 /**************************
1520 * CALCULATE INTERACTIONS *
1521 **************************/
1523 if (gmx_mm_any_lt(rsq32
,rcutoff2
))
1526 /* REACTION-FIELD ELECTROSTATICS */
1527 felec
= _mm_mul_pd(qq32
,_mm_sub_pd(_mm_mul_pd(rinv32
,rinvsq32
),krf2
));
1529 cutoff_mask
= _mm_cmplt_pd(rsq32
,rcutoff2
);
1533 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1535 /* Calculate temporary vectorial force */
1536 tx
= _mm_mul_pd(fscal
,dx32
);
1537 ty
= _mm_mul_pd(fscal
,dy32
);
1538 tz
= _mm_mul_pd(fscal
,dz32
);
1540 /* Update vectorial force */
1541 fix3
= _mm_add_pd(fix3
,tx
);
1542 fiy3
= _mm_add_pd(fiy3
,ty
);
1543 fiz3
= _mm_add_pd(fiz3
,tz
);
1545 fjx2
= _mm_add_pd(fjx2
,tx
);
1546 fjy2
= _mm_add_pd(fjy2
,ty
);
1547 fjz2
= _mm_add_pd(fjz2
,tz
);
1551 /**************************
1552 * CALCULATE INTERACTIONS *
1553 **************************/
1555 if (gmx_mm_any_lt(rsq33
,rcutoff2
))
1558 /* REACTION-FIELD ELECTROSTATICS */
1559 felec
= _mm_mul_pd(qq33
,_mm_sub_pd(_mm_mul_pd(rinv33
,rinvsq33
),krf2
));
1561 cutoff_mask
= _mm_cmplt_pd(rsq33
,rcutoff2
);
1565 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1567 /* Calculate temporary vectorial force */
1568 tx
= _mm_mul_pd(fscal
,dx33
);
1569 ty
= _mm_mul_pd(fscal
,dy33
);
1570 tz
= _mm_mul_pd(fscal
,dz33
);
1572 /* Update vectorial force */
1573 fix3
= _mm_add_pd(fix3
,tx
);
1574 fiy3
= _mm_add_pd(fiy3
,ty
);
1575 fiz3
= _mm_add_pd(fiz3
,tz
);
1577 fjx3
= _mm_add_pd(fjx3
,tx
);
1578 fjy3
= _mm_add_pd(fjy3
,ty
);
1579 fjz3
= _mm_add_pd(fjz3
,tz
);
1583 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f
+j_coord_offsetA
+DIM
,f
+j_coord_offsetB
+DIM
,fjx1
,fjy1
,fjz1
,fjx2
,fjy2
,fjz2
,fjx3
,fjy3
,fjz3
);
1585 /* Inner loop uses 270 flops */
1588 if(jidx
<j_index_end
)
1592 j_coord_offsetA
= DIM
*jnrA
;
1594 /* load j atom coordinates */
1595 gmx_mm_load_3rvec_1ptr_swizzle_pd(x
+j_coord_offsetA
+DIM
,
1596 &jx1
,&jy1
,&jz1
,&jx2
,&jy2
,&jz2
,&jx3
,&jy3
,&jz3
);
1598 /* Calculate displacement vector */
1599 dx11
= _mm_sub_pd(ix1
,jx1
);
1600 dy11
= _mm_sub_pd(iy1
,jy1
);
1601 dz11
= _mm_sub_pd(iz1
,jz1
);
1602 dx12
= _mm_sub_pd(ix1
,jx2
);
1603 dy12
= _mm_sub_pd(iy1
,jy2
);
1604 dz12
= _mm_sub_pd(iz1
,jz2
);
1605 dx13
= _mm_sub_pd(ix1
,jx3
);
1606 dy13
= _mm_sub_pd(iy1
,jy3
);
1607 dz13
= _mm_sub_pd(iz1
,jz3
);
1608 dx21
= _mm_sub_pd(ix2
,jx1
);
1609 dy21
= _mm_sub_pd(iy2
,jy1
);
1610 dz21
= _mm_sub_pd(iz2
,jz1
);
1611 dx22
= _mm_sub_pd(ix2
,jx2
);
1612 dy22
= _mm_sub_pd(iy2
,jy2
);
1613 dz22
= _mm_sub_pd(iz2
,jz2
);
1614 dx23
= _mm_sub_pd(ix2
,jx3
);
1615 dy23
= _mm_sub_pd(iy2
,jy3
);
1616 dz23
= _mm_sub_pd(iz2
,jz3
);
1617 dx31
= _mm_sub_pd(ix3
,jx1
);
1618 dy31
= _mm_sub_pd(iy3
,jy1
);
1619 dz31
= _mm_sub_pd(iz3
,jz1
);
1620 dx32
= _mm_sub_pd(ix3
,jx2
);
1621 dy32
= _mm_sub_pd(iy3
,jy2
);
1622 dz32
= _mm_sub_pd(iz3
,jz2
);
1623 dx33
= _mm_sub_pd(ix3
,jx3
);
1624 dy33
= _mm_sub_pd(iy3
,jy3
);
1625 dz33
= _mm_sub_pd(iz3
,jz3
);
1627 /* Calculate squared distance and things based on it */
1628 rsq11
= gmx_mm_calc_rsq_pd(dx11
,dy11
,dz11
);
1629 rsq12
= gmx_mm_calc_rsq_pd(dx12
,dy12
,dz12
);
1630 rsq13
= gmx_mm_calc_rsq_pd(dx13
,dy13
,dz13
);
1631 rsq21
= gmx_mm_calc_rsq_pd(dx21
,dy21
,dz21
);
1632 rsq22
= gmx_mm_calc_rsq_pd(dx22
,dy22
,dz22
);
1633 rsq23
= gmx_mm_calc_rsq_pd(dx23
,dy23
,dz23
);
1634 rsq31
= gmx_mm_calc_rsq_pd(dx31
,dy31
,dz31
);
1635 rsq32
= gmx_mm_calc_rsq_pd(dx32
,dy32
,dz32
);
1636 rsq33
= gmx_mm_calc_rsq_pd(dx33
,dy33
,dz33
);
1638 rinv11
= gmx_mm_invsqrt_pd(rsq11
);
1639 rinv12
= gmx_mm_invsqrt_pd(rsq12
);
1640 rinv13
= gmx_mm_invsqrt_pd(rsq13
);
1641 rinv21
= gmx_mm_invsqrt_pd(rsq21
);
1642 rinv22
= gmx_mm_invsqrt_pd(rsq22
);
1643 rinv23
= gmx_mm_invsqrt_pd(rsq23
);
1644 rinv31
= gmx_mm_invsqrt_pd(rsq31
);
1645 rinv32
= gmx_mm_invsqrt_pd(rsq32
);
1646 rinv33
= gmx_mm_invsqrt_pd(rsq33
);
1648 rinvsq11
= _mm_mul_pd(rinv11
,rinv11
);
1649 rinvsq12
= _mm_mul_pd(rinv12
,rinv12
);
1650 rinvsq13
= _mm_mul_pd(rinv13
,rinv13
);
1651 rinvsq21
= _mm_mul_pd(rinv21
,rinv21
);
1652 rinvsq22
= _mm_mul_pd(rinv22
,rinv22
);
1653 rinvsq23
= _mm_mul_pd(rinv23
,rinv23
);
1654 rinvsq31
= _mm_mul_pd(rinv31
,rinv31
);
1655 rinvsq32
= _mm_mul_pd(rinv32
,rinv32
);
1656 rinvsq33
= _mm_mul_pd(rinv33
,rinv33
);
1658 fjx1
= _mm_setzero_pd();
1659 fjy1
= _mm_setzero_pd();
1660 fjz1
= _mm_setzero_pd();
1661 fjx2
= _mm_setzero_pd();
1662 fjy2
= _mm_setzero_pd();
1663 fjz2
= _mm_setzero_pd();
1664 fjx3
= _mm_setzero_pd();
1665 fjy3
= _mm_setzero_pd();
1666 fjz3
= _mm_setzero_pd();
1668 /**************************
1669 * CALCULATE INTERACTIONS *
1670 **************************/
1672 if (gmx_mm_any_lt(rsq11
,rcutoff2
))
1675 /* REACTION-FIELD ELECTROSTATICS */
1676 felec
= _mm_mul_pd(qq11
,_mm_sub_pd(_mm_mul_pd(rinv11
,rinvsq11
),krf2
));
1678 cutoff_mask
= _mm_cmplt_pd(rsq11
,rcutoff2
);
1682 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1684 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
1686 /* Calculate temporary vectorial force */
1687 tx
= _mm_mul_pd(fscal
,dx11
);
1688 ty
= _mm_mul_pd(fscal
,dy11
);
1689 tz
= _mm_mul_pd(fscal
,dz11
);
1691 /* Update vectorial force */
1692 fix1
= _mm_add_pd(fix1
,tx
);
1693 fiy1
= _mm_add_pd(fiy1
,ty
);
1694 fiz1
= _mm_add_pd(fiz1
,tz
);
1696 fjx1
= _mm_add_pd(fjx1
,tx
);
1697 fjy1
= _mm_add_pd(fjy1
,ty
);
1698 fjz1
= _mm_add_pd(fjz1
,tz
);
1702 /**************************
1703 * CALCULATE INTERACTIONS *
1704 **************************/
1706 if (gmx_mm_any_lt(rsq12
,rcutoff2
))
1709 /* REACTION-FIELD ELECTROSTATICS */
1710 felec
= _mm_mul_pd(qq12
,_mm_sub_pd(_mm_mul_pd(rinv12
,rinvsq12
),krf2
));
1712 cutoff_mask
= _mm_cmplt_pd(rsq12
,rcutoff2
);
1716 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1718 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
1720 /* Calculate temporary vectorial force */
1721 tx
= _mm_mul_pd(fscal
,dx12
);
1722 ty
= _mm_mul_pd(fscal
,dy12
);
1723 tz
= _mm_mul_pd(fscal
,dz12
);
1725 /* Update vectorial force */
1726 fix1
= _mm_add_pd(fix1
,tx
);
1727 fiy1
= _mm_add_pd(fiy1
,ty
);
1728 fiz1
= _mm_add_pd(fiz1
,tz
);
1730 fjx2
= _mm_add_pd(fjx2
,tx
);
1731 fjy2
= _mm_add_pd(fjy2
,ty
);
1732 fjz2
= _mm_add_pd(fjz2
,tz
);
1736 /**************************
1737 * CALCULATE INTERACTIONS *
1738 **************************/
1740 if (gmx_mm_any_lt(rsq13
,rcutoff2
))
1743 /* REACTION-FIELD ELECTROSTATICS */
1744 felec
= _mm_mul_pd(qq13
,_mm_sub_pd(_mm_mul_pd(rinv13
,rinvsq13
),krf2
));
1746 cutoff_mask
= _mm_cmplt_pd(rsq13
,rcutoff2
);
1750 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1752 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
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
);
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
);
1764 fjx3
= _mm_add_pd(fjx3
,tx
);
1765 fjy3
= _mm_add_pd(fjy3
,ty
);
1766 fjz3
= _mm_add_pd(fjz3
,tz
);
1770 /**************************
1771 * CALCULATE INTERACTIONS *
1772 **************************/
1774 if (gmx_mm_any_lt(rsq21
,rcutoff2
))
1777 /* REACTION-FIELD ELECTROSTATICS */
1778 felec
= _mm_mul_pd(qq21
,_mm_sub_pd(_mm_mul_pd(rinv21
,rinvsq21
),krf2
));
1780 cutoff_mask
= _mm_cmplt_pd(rsq21
,rcutoff2
);
1784 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1786 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
1788 /* Calculate temporary vectorial force */
1789 tx
= _mm_mul_pd(fscal
,dx21
);
1790 ty
= _mm_mul_pd(fscal
,dy21
);
1791 tz
= _mm_mul_pd(fscal
,dz21
);
1793 /* Update vectorial force */
1794 fix2
= _mm_add_pd(fix2
,tx
);
1795 fiy2
= _mm_add_pd(fiy2
,ty
);
1796 fiz2
= _mm_add_pd(fiz2
,tz
);
1798 fjx1
= _mm_add_pd(fjx1
,tx
);
1799 fjy1
= _mm_add_pd(fjy1
,ty
);
1800 fjz1
= _mm_add_pd(fjz1
,tz
);
1804 /**************************
1805 * CALCULATE INTERACTIONS *
1806 **************************/
1808 if (gmx_mm_any_lt(rsq22
,rcutoff2
))
1811 /* REACTION-FIELD ELECTROSTATICS */
1812 felec
= _mm_mul_pd(qq22
,_mm_sub_pd(_mm_mul_pd(rinv22
,rinvsq22
),krf2
));
1814 cutoff_mask
= _mm_cmplt_pd(rsq22
,rcutoff2
);
1818 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1820 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
1822 /* Calculate temporary vectorial force */
1823 tx
= _mm_mul_pd(fscal
,dx22
);
1824 ty
= _mm_mul_pd(fscal
,dy22
);
1825 tz
= _mm_mul_pd(fscal
,dz22
);
1827 /* Update vectorial force */
1828 fix2
= _mm_add_pd(fix2
,tx
);
1829 fiy2
= _mm_add_pd(fiy2
,ty
);
1830 fiz2
= _mm_add_pd(fiz2
,tz
);
1832 fjx2
= _mm_add_pd(fjx2
,tx
);
1833 fjy2
= _mm_add_pd(fjy2
,ty
);
1834 fjz2
= _mm_add_pd(fjz2
,tz
);
1838 /**************************
1839 * CALCULATE INTERACTIONS *
1840 **************************/
1842 if (gmx_mm_any_lt(rsq23
,rcutoff2
))
1845 /* REACTION-FIELD ELECTROSTATICS */
1846 felec
= _mm_mul_pd(qq23
,_mm_sub_pd(_mm_mul_pd(rinv23
,rinvsq23
),krf2
));
1848 cutoff_mask
= _mm_cmplt_pd(rsq23
,rcutoff2
);
1852 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1854 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
1856 /* Calculate temporary vectorial force */
1857 tx
= _mm_mul_pd(fscal
,dx23
);
1858 ty
= _mm_mul_pd(fscal
,dy23
);
1859 tz
= _mm_mul_pd(fscal
,dz23
);
1861 /* Update vectorial force */
1862 fix2
= _mm_add_pd(fix2
,tx
);
1863 fiy2
= _mm_add_pd(fiy2
,ty
);
1864 fiz2
= _mm_add_pd(fiz2
,tz
);
1866 fjx3
= _mm_add_pd(fjx3
,tx
);
1867 fjy3
= _mm_add_pd(fjy3
,ty
);
1868 fjz3
= _mm_add_pd(fjz3
,tz
);
1872 /**************************
1873 * CALCULATE INTERACTIONS *
1874 **************************/
1876 if (gmx_mm_any_lt(rsq31
,rcutoff2
))
1879 /* REACTION-FIELD ELECTROSTATICS */
1880 felec
= _mm_mul_pd(qq31
,_mm_sub_pd(_mm_mul_pd(rinv31
,rinvsq31
),krf2
));
1882 cutoff_mask
= _mm_cmplt_pd(rsq31
,rcutoff2
);
1886 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1888 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
1890 /* Calculate temporary vectorial force */
1891 tx
= _mm_mul_pd(fscal
,dx31
);
1892 ty
= _mm_mul_pd(fscal
,dy31
);
1893 tz
= _mm_mul_pd(fscal
,dz31
);
1895 /* Update vectorial force */
1896 fix3
= _mm_add_pd(fix3
,tx
);
1897 fiy3
= _mm_add_pd(fiy3
,ty
);
1898 fiz3
= _mm_add_pd(fiz3
,tz
);
1900 fjx1
= _mm_add_pd(fjx1
,tx
);
1901 fjy1
= _mm_add_pd(fjy1
,ty
);
1902 fjz1
= _mm_add_pd(fjz1
,tz
);
1906 /**************************
1907 * CALCULATE INTERACTIONS *
1908 **************************/
1910 if (gmx_mm_any_lt(rsq32
,rcutoff2
))
1913 /* REACTION-FIELD ELECTROSTATICS */
1914 felec
= _mm_mul_pd(qq32
,_mm_sub_pd(_mm_mul_pd(rinv32
,rinvsq32
),krf2
));
1916 cutoff_mask
= _mm_cmplt_pd(rsq32
,rcutoff2
);
1920 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1922 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
1924 /* Calculate temporary vectorial force */
1925 tx
= _mm_mul_pd(fscal
,dx32
);
1926 ty
= _mm_mul_pd(fscal
,dy32
);
1927 tz
= _mm_mul_pd(fscal
,dz32
);
1929 /* Update vectorial force */
1930 fix3
= _mm_add_pd(fix3
,tx
);
1931 fiy3
= _mm_add_pd(fiy3
,ty
);
1932 fiz3
= _mm_add_pd(fiz3
,tz
);
1934 fjx2
= _mm_add_pd(fjx2
,tx
);
1935 fjy2
= _mm_add_pd(fjy2
,ty
);
1936 fjz2
= _mm_add_pd(fjz2
,tz
);
1940 /**************************
1941 * CALCULATE INTERACTIONS *
1942 **************************/
1944 if (gmx_mm_any_lt(rsq33
,rcutoff2
))
1947 /* REACTION-FIELD ELECTROSTATICS */
1948 felec
= _mm_mul_pd(qq33
,_mm_sub_pd(_mm_mul_pd(rinv33
,rinvsq33
),krf2
));
1950 cutoff_mask
= _mm_cmplt_pd(rsq33
,rcutoff2
);
1954 fscal
= _mm_and_pd(fscal
,cutoff_mask
);
1956 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
1958 /* Calculate temporary vectorial force */
1959 tx
= _mm_mul_pd(fscal
,dx33
);
1960 ty
= _mm_mul_pd(fscal
,dy33
);
1961 tz
= _mm_mul_pd(fscal
,dz33
);
1963 /* Update vectorial force */
1964 fix3
= _mm_add_pd(fix3
,tx
);
1965 fiy3
= _mm_add_pd(fiy3
,ty
);
1966 fiz3
= _mm_add_pd(fiz3
,tz
);
1968 fjx3
= _mm_add_pd(fjx3
,tx
);
1969 fjy3
= _mm_add_pd(fjy3
,ty
);
1970 fjz3
= _mm_add_pd(fjz3
,tz
);
1974 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f
+j_coord_offsetA
+DIM
,fjx1
,fjy1
,fjz1
,fjx2
,fjy2
,fjz2
,fjx3
,fjy3
,fjz3
);
1976 /* Inner loop uses 270 flops */
1979 /* End of innermost loop */
1981 gmx_mm_update_iforce_3atom_swizzle_pd(fix1
,fiy1
,fiz1
,fix2
,fiy2
,fiz2
,fix3
,fiy3
,fiz3
,
1982 f
+i_coord_offset
+DIM
,fshift
+i_shift_offset
);
1984 /* Increment number of inner iterations */
1985 inneriter
+= j_index_end
- j_index_start
;
1987 /* Outer loop uses 18 flops */
1990 /* Increment number of outer iterations */
1993 /* Update outer/inner flops */
1995 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_W4W4_F
,outeriter
*18 + inneriter
*270);