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 sse2_single 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_sse2_single.h"
49 #include "kernelutil_x86_sse2_single.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_VF_sse2_single
53 * Electrostatics interaction: Coulomb
54 * VdW interaction: CubicSplineTable
55 * Geometry: Water4-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_VF_sse2_single
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,C,D refer to j loop unrolling done with SSE, e.g. for the four 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
;
75 int jnrA
,jnrB
,jnrC
,jnrD
;
76 int jnrlistA
,jnrlistB
,jnrlistC
,jnrlistD
;
77 int j_coord_offsetA
,j_coord_offsetB
,j_coord_offsetC
,j_coord_offsetD
;
78 int *iinr
,*jindex
,*jjnr
,*shiftidx
,*gid
;
80 real
*shiftvec
,*fshift
,*x
,*f
;
81 real
*fjptrA
,*fjptrB
,*fjptrC
,*fjptrD
;
83 __m128 tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
,jidxall
;
85 __m128 ix0
,iy0
,iz0
,fix0
,fiy0
,fiz0
,iq0
,isai0
;
87 __m128 ix1
,iy1
,iz1
,fix1
,fiy1
,fiz1
,iq1
,isai1
;
89 __m128 ix2
,iy2
,iz2
,fix2
,fiy2
,fiz2
,iq2
,isai2
;
91 __m128 ix3
,iy3
,iz3
,fix3
,fiy3
,fiz3
,iq3
,isai3
;
92 int vdwjidx0A
,vdwjidx0B
,vdwjidx0C
,vdwjidx0D
;
93 __m128 jx0
,jy0
,jz0
,fjx0
,fjy0
,fjz0
,jq0
,isaj0
;
94 __m128 dx00
,dy00
,dz00
,rsq00
,rinv00
,rinvsq00
,r00
,qq00
,c6_00
,c12_00
;
95 __m128 dx10
,dy10
,dz10
,rsq10
,rinv10
,rinvsq10
,r10
,qq10
,c6_10
,c12_10
;
96 __m128 dx20
,dy20
,dz20
,rsq20
,rinv20
,rinvsq20
,r20
,qq20
,c6_20
,c12_20
;
97 __m128 dx30
,dy30
,dz30
,rsq30
,rinv30
,rinvsq30
,r30
,qq30
,c6_30
,c12_30
;
98 __m128 velec
,felec
,velecsum
,facel
,crf
,krf
,krf2
;
101 __m128 rinvsix
,rvdw
,vvdw
,vvdw6
,vvdw12
,fvdw
,fvdw6
,fvdw12
,vvdwsum
,sh_vdw_invrcut6
;
104 __m128 one_sixth
= _mm_set1_ps(1.0/6.0);
105 __m128 one_twelfth
= _mm_set1_ps(1.0/12.0);
107 __m128i ifour
= _mm_set1_epi32(4);
108 __m128 rt
,vfeps
,vftabscale
,Y
,F
,G
,H
,Heps
,Fp
,VV
,FF
;
110 __m128 dummy_mask
,cutoff_mask
;
111 __m128 signbit
= _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
112 __m128 one
= _mm_set1_ps(1.0);
113 __m128 two
= _mm_set1_ps(2.0);
119 jindex
= nlist
->jindex
;
121 shiftidx
= nlist
->shift
;
123 shiftvec
= fr
->shift_vec
[0];
124 fshift
= fr
->fshift
[0];
125 facel
= _mm_set1_ps(fr
->epsfac
);
126 charge
= mdatoms
->chargeA
;
127 nvdwtype
= fr
->ntype
;
129 vdwtype
= mdatoms
->typeA
;
131 vftab
= kernel_data
->table_vdw
->data
;
132 vftabscale
= _mm_set1_ps(kernel_data
->table_vdw
->scale
);
134 /* Setup water-specific parameters */
135 inr
= nlist
->iinr
[0];
136 iq1
= _mm_mul_ps(facel
,_mm_set1_ps(charge
[inr
+1]));
137 iq2
= _mm_mul_ps(facel
,_mm_set1_ps(charge
[inr
+2]));
138 iq3
= _mm_mul_ps(facel
,_mm_set1_ps(charge
[inr
+3]));
139 vdwioffset0
= 2*nvdwtype
*vdwtype
[inr
+0];
141 /* Avoid stupid compiler warnings */
142 jnrA
= jnrB
= jnrC
= jnrD
= 0;
151 for(iidx
=0;iidx
<4*DIM
;iidx
++)
156 /* Start outer loop over neighborlists */
157 for(iidx
=0; iidx
<nri
; iidx
++)
159 /* Load shift vector for this list */
160 i_shift_offset
= DIM
*shiftidx
[iidx
];
162 /* Load limits for loop over neighbors */
163 j_index_start
= jindex
[iidx
];
164 j_index_end
= jindex
[iidx
+1];
166 /* Get outer coordinate index */
168 i_coord_offset
= DIM
*inr
;
170 /* Load i particle coords and add shift vector */
171 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec
+i_shift_offset
,x
+i_coord_offset
,
172 &ix0
,&iy0
,&iz0
,&ix1
,&iy1
,&iz1
,&ix2
,&iy2
,&iz2
,&ix3
,&iy3
,&iz3
);
174 fix0
= _mm_setzero_ps();
175 fiy0
= _mm_setzero_ps();
176 fiz0
= _mm_setzero_ps();
177 fix1
= _mm_setzero_ps();
178 fiy1
= _mm_setzero_ps();
179 fiz1
= _mm_setzero_ps();
180 fix2
= _mm_setzero_ps();
181 fiy2
= _mm_setzero_ps();
182 fiz2
= _mm_setzero_ps();
183 fix3
= _mm_setzero_ps();
184 fiy3
= _mm_setzero_ps();
185 fiz3
= _mm_setzero_ps();
187 /* Reset potential sums */
188 velecsum
= _mm_setzero_ps();
189 vvdwsum
= _mm_setzero_ps();
191 /* Start inner kernel loop */
192 for(jidx
=j_index_start
; jidx
<j_index_end
&& jjnr
[jidx
+3]>=0; jidx
+=4)
195 /* Get j neighbor index, and coordinate index */
200 j_coord_offsetA
= DIM
*jnrA
;
201 j_coord_offsetB
= DIM
*jnrB
;
202 j_coord_offsetC
= DIM
*jnrC
;
203 j_coord_offsetD
= DIM
*jnrD
;
205 /* load j atom coordinates */
206 gmx_mm_load_1rvec_4ptr_swizzle_ps(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
207 x
+j_coord_offsetC
,x
+j_coord_offsetD
,
210 /* Calculate displacement vector */
211 dx00
= _mm_sub_ps(ix0
,jx0
);
212 dy00
= _mm_sub_ps(iy0
,jy0
);
213 dz00
= _mm_sub_ps(iz0
,jz0
);
214 dx10
= _mm_sub_ps(ix1
,jx0
);
215 dy10
= _mm_sub_ps(iy1
,jy0
);
216 dz10
= _mm_sub_ps(iz1
,jz0
);
217 dx20
= _mm_sub_ps(ix2
,jx0
);
218 dy20
= _mm_sub_ps(iy2
,jy0
);
219 dz20
= _mm_sub_ps(iz2
,jz0
);
220 dx30
= _mm_sub_ps(ix3
,jx0
);
221 dy30
= _mm_sub_ps(iy3
,jy0
);
222 dz30
= _mm_sub_ps(iz3
,jz0
);
224 /* Calculate squared distance and things based on it */
225 rsq00
= gmx_mm_calc_rsq_ps(dx00
,dy00
,dz00
);
226 rsq10
= gmx_mm_calc_rsq_ps(dx10
,dy10
,dz10
);
227 rsq20
= gmx_mm_calc_rsq_ps(dx20
,dy20
,dz20
);
228 rsq30
= gmx_mm_calc_rsq_ps(dx30
,dy30
,dz30
);
230 rinv00
= gmx_mm_invsqrt_ps(rsq00
);
231 rinv10
= gmx_mm_invsqrt_ps(rsq10
);
232 rinv20
= gmx_mm_invsqrt_ps(rsq20
);
233 rinv30
= gmx_mm_invsqrt_ps(rsq30
);
235 rinvsq10
= _mm_mul_ps(rinv10
,rinv10
);
236 rinvsq20
= _mm_mul_ps(rinv20
,rinv20
);
237 rinvsq30
= _mm_mul_ps(rinv30
,rinv30
);
239 /* Load parameters for j particles */
240 jq0
= gmx_mm_load_4real_swizzle_ps(charge
+jnrA
+0,charge
+jnrB
+0,
241 charge
+jnrC
+0,charge
+jnrD
+0);
242 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
243 vdwjidx0B
= 2*vdwtype
[jnrB
+0];
244 vdwjidx0C
= 2*vdwtype
[jnrC
+0];
245 vdwjidx0D
= 2*vdwtype
[jnrD
+0];
247 fjx0
= _mm_setzero_ps();
248 fjy0
= _mm_setzero_ps();
249 fjz0
= _mm_setzero_ps();
251 /**************************
252 * CALCULATE INTERACTIONS *
253 **************************/
255 r00
= _mm_mul_ps(rsq00
,rinv00
);
257 /* Compute parameters for interactions between i and j atoms */
258 gmx_mm_load_4pair_swizzle_ps(vdwparam
+vdwioffset0
+vdwjidx0A
,
259 vdwparam
+vdwioffset0
+vdwjidx0B
,
260 vdwparam
+vdwioffset0
+vdwjidx0C
,
261 vdwparam
+vdwioffset0
+vdwjidx0D
,
264 /* Calculate table index by multiplying r with table scale and truncate to integer */
265 rt
= _mm_mul_ps(r00
,vftabscale
);
266 vfitab
= _mm_cvttps_epi32(rt
);
267 vfeps
= _mm_sub_ps(rt
,_mm_cvtepi32_ps(vfitab
));
268 vfitab
= _mm_slli_epi32(vfitab
,3);
270 /* CUBIC SPLINE TABLE DISPERSION */
271 Y
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,0) );
272 F
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,1) );
273 G
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,2) );
274 H
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,3) );
275 _MM_TRANSPOSE4_PS(Y
,F
,G
,H
);
276 Heps
= _mm_mul_ps(vfeps
,H
);
277 Fp
= _mm_add_ps(F
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,Heps
)));
278 VV
= _mm_add_ps(Y
,_mm_mul_ps(vfeps
,Fp
));
279 vvdw6
= _mm_mul_ps(c6_00
,VV
);
280 FF
= _mm_add_ps(Fp
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,_mm_add_ps(Heps
,Heps
))));
281 fvdw6
= _mm_mul_ps(c6_00
,FF
);
283 /* CUBIC SPLINE TABLE REPULSION */
284 vfitab
= _mm_add_epi32(vfitab
,ifour
);
285 Y
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,0) );
286 F
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,1) );
287 G
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,2) );
288 H
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,3) );
289 _MM_TRANSPOSE4_PS(Y
,F
,G
,H
);
290 Heps
= _mm_mul_ps(vfeps
,H
);
291 Fp
= _mm_add_ps(F
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,Heps
)));
292 VV
= _mm_add_ps(Y
,_mm_mul_ps(vfeps
,Fp
));
293 vvdw12
= _mm_mul_ps(c12_00
,VV
);
294 FF
= _mm_add_ps(Fp
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,_mm_add_ps(Heps
,Heps
))));
295 fvdw12
= _mm_mul_ps(c12_00
,FF
);
296 vvdw
= _mm_add_ps(vvdw12
,vvdw6
);
297 fvdw
= _mm_xor_ps(signbit
,_mm_mul_ps(_mm_add_ps(fvdw6
,fvdw12
),_mm_mul_ps(vftabscale
,rinv00
)));
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 vvdwsum
= _mm_add_ps(vvdwsum
,vvdw
);
304 /* Calculate temporary vectorial force */
305 tx
= _mm_mul_ps(fscal
,dx00
);
306 ty
= _mm_mul_ps(fscal
,dy00
);
307 tz
= _mm_mul_ps(fscal
,dz00
);
309 /* Update vectorial force */
310 fix0
= _mm_add_ps(fix0
,tx
);
311 fiy0
= _mm_add_ps(fiy0
,ty
);
312 fiz0
= _mm_add_ps(fiz0
,tz
);
314 fjx0
= _mm_add_ps(fjx0
,tx
);
315 fjy0
= _mm_add_ps(fjy0
,ty
);
316 fjz0
= _mm_add_ps(fjz0
,tz
);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 /* Compute parameters for interactions between i and j atoms */
323 qq10
= _mm_mul_ps(iq1
,jq0
);
325 /* COULOMB ELECTROSTATICS */
326 velec
= _mm_mul_ps(qq10
,rinv10
);
327 felec
= _mm_mul_ps(velec
,rinvsq10
);
329 /* Update potential sum for this i atom from the interaction with this j atom. */
330 velecsum
= _mm_add_ps(velecsum
,velec
);
334 /* Calculate temporary vectorial force */
335 tx
= _mm_mul_ps(fscal
,dx10
);
336 ty
= _mm_mul_ps(fscal
,dy10
);
337 tz
= _mm_mul_ps(fscal
,dz10
);
339 /* Update vectorial force */
340 fix1
= _mm_add_ps(fix1
,tx
);
341 fiy1
= _mm_add_ps(fiy1
,ty
);
342 fiz1
= _mm_add_ps(fiz1
,tz
);
344 fjx0
= _mm_add_ps(fjx0
,tx
);
345 fjy0
= _mm_add_ps(fjy0
,ty
);
346 fjz0
= _mm_add_ps(fjz0
,tz
);
348 /**************************
349 * CALCULATE INTERACTIONS *
350 **************************/
352 /* Compute parameters for interactions between i and j atoms */
353 qq20
= _mm_mul_ps(iq2
,jq0
);
355 /* COULOMB ELECTROSTATICS */
356 velec
= _mm_mul_ps(qq20
,rinv20
);
357 felec
= _mm_mul_ps(velec
,rinvsq20
);
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velecsum
= _mm_add_ps(velecsum
,velec
);
364 /* Calculate temporary vectorial force */
365 tx
= _mm_mul_ps(fscal
,dx20
);
366 ty
= _mm_mul_ps(fscal
,dy20
);
367 tz
= _mm_mul_ps(fscal
,dz20
);
369 /* Update vectorial force */
370 fix2
= _mm_add_ps(fix2
,tx
);
371 fiy2
= _mm_add_ps(fiy2
,ty
);
372 fiz2
= _mm_add_ps(fiz2
,tz
);
374 fjx0
= _mm_add_ps(fjx0
,tx
);
375 fjy0
= _mm_add_ps(fjy0
,ty
);
376 fjz0
= _mm_add_ps(fjz0
,tz
);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 /* Compute parameters for interactions between i and j atoms */
383 qq30
= _mm_mul_ps(iq3
,jq0
);
385 /* COULOMB ELECTROSTATICS */
386 velec
= _mm_mul_ps(qq30
,rinv30
);
387 felec
= _mm_mul_ps(velec
,rinvsq30
);
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velecsum
= _mm_add_ps(velecsum
,velec
);
394 /* Calculate temporary vectorial force */
395 tx
= _mm_mul_ps(fscal
,dx30
);
396 ty
= _mm_mul_ps(fscal
,dy30
);
397 tz
= _mm_mul_ps(fscal
,dz30
);
399 /* Update vectorial force */
400 fix3
= _mm_add_ps(fix3
,tx
);
401 fiy3
= _mm_add_ps(fiy3
,ty
);
402 fiz3
= _mm_add_ps(fiz3
,tz
);
404 fjx0
= _mm_add_ps(fjx0
,tx
);
405 fjy0
= _mm_add_ps(fjy0
,ty
);
406 fjz0
= _mm_add_ps(fjz0
,tz
);
408 fjptrA
= f
+j_coord_offsetA
;
409 fjptrB
= f
+j_coord_offsetB
;
410 fjptrC
= f
+j_coord_offsetC
;
411 fjptrD
= f
+j_coord_offsetD
;
413 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA
,fjptrB
,fjptrC
,fjptrD
,fjx0
,fjy0
,fjz0
);
415 /* Inner loop uses 140 flops */
421 /* Get j neighbor index, and coordinate index */
422 jnrlistA
= jjnr
[jidx
];
423 jnrlistB
= jjnr
[jidx
+1];
424 jnrlistC
= jjnr
[jidx
+2];
425 jnrlistD
= jjnr
[jidx
+3];
426 /* Sign of each element will be negative for non-real atoms.
427 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
428 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
430 dummy_mask
= gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i
*)(jjnr
+jidx
)),_mm_setzero_si128()));
431 jnrA
= (jnrlistA
>=0) ? jnrlistA
: 0;
432 jnrB
= (jnrlistB
>=0) ? jnrlistB
: 0;
433 jnrC
= (jnrlistC
>=0) ? jnrlistC
: 0;
434 jnrD
= (jnrlistD
>=0) ? jnrlistD
: 0;
435 j_coord_offsetA
= DIM
*jnrA
;
436 j_coord_offsetB
= DIM
*jnrB
;
437 j_coord_offsetC
= DIM
*jnrC
;
438 j_coord_offsetD
= DIM
*jnrD
;
440 /* load j atom coordinates */
441 gmx_mm_load_1rvec_4ptr_swizzle_ps(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
442 x
+j_coord_offsetC
,x
+j_coord_offsetD
,
445 /* Calculate displacement vector */
446 dx00
= _mm_sub_ps(ix0
,jx0
);
447 dy00
= _mm_sub_ps(iy0
,jy0
);
448 dz00
= _mm_sub_ps(iz0
,jz0
);
449 dx10
= _mm_sub_ps(ix1
,jx0
);
450 dy10
= _mm_sub_ps(iy1
,jy0
);
451 dz10
= _mm_sub_ps(iz1
,jz0
);
452 dx20
= _mm_sub_ps(ix2
,jx0
);
453 dy20
= _mm_sub_ps(iy2
,jy0
);
454 dz20
= _mm_sub_ps(iz2
,jz0
);
455 dx30
= _mm_sub_ps(ix3
,jx0
);
456 dy30
= _mm_sub_ps(iy3
,jy0
);
457 dz30
= _mm_sub_ps(iz3
,jz0
);
459 /* Calculate squared distance and things based on it */
460 rsq00
= gmx_mm_calc_rsq_ps(dx00
,dy00
,dz00
);
461 rsq10
= gmx_mm_calc_rsq_ps(dx10
,dy10
,dz10
);
462 rsq20
= gmx_mm_calc_rsq_ps(dx20
,dy20
,dz20
);
463 rsq30
= gmx_mm_calc_rsq_ps(dx30
,dy30
,dz30
);
465 rinv00
= gmx_mm_invsqrt_ps(rsq00
);
466 rinv10
= gmx_mm_invsqrt_ps(rsq10
);
467 rinv20
= gmx_mm_invsqrt_ps(rsq20
);
468 rinv30
= gmx_mm_invsqrt_ps(rsq30
);
470 rinvsq10
= _mm_mul_ps(rinv10
,rinv10
);
471 rinvsq20
= _mm_mul_ps(rinv20
,rinv20
);
472 rinvsq30
= _mm_mul_ps(rinv30
,rinv30
);
474 /* Load parameters for j particles */
475 jq0
= gmx_mm_load_4real_swizzle_ps(charge
+jnrA
+0,charge
+jnrB
+0,
476 charge
+jnrC
+0,charge
+jnrD
+0);
477 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
478 vdwjidx0B
= 2*vdwtype
[jnrB
+0];
479 vdwjidx0C
= 2*vdwtype
[jnrC
+0];
480 vdwjidx0D
= 2*vdwtype
[jnrD
+0];
482 fjx0
= _mm_setzero_ps();
483 fjy0
= _mm_setzero_ps();
484 fjz0
= _mm_setzero_ps();
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
490 r00
= _mm_mul_ps(rsq00
,rinv00
);
491 r00
= _mm_andnot_ps(dummy_mask
,r00
);
493 /* Compute parameters for interactions between i and j atoms */
494 gmx_mm_load_4pair_swizzle_ps(vdwparam
+vdwioffset0
+vdwjidx0A
,
495 vdwparam
+vdwioffset0
+vdwjidx0B
,
496 vdwparam
+vdwioffset0
+vdwjidx0C
,
497 vdwparam
+vdwioffset0
+vdwjidx0D
,
500 /* Calculate table index by multiplying r with table scale and truncate to integer */
501 rt
= _mm_mul_ps(r00
,vftabscale
);
502 vfitab
= _mm_cvttps_epi32(rt
);
503 vfeps
= _mm_sub_ps(rt
,_mm_cvtepi32_ps(vfitab
));
504 vfitab
= _mm_slli_epi32(vfitab
,3);
506 /* CUBIC SPLINE TABLE DISPERSION */
507 Y
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,0) );
508 F
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,1) );
509 G
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,2) );
510 H
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,3) );
511 _MM_TRANSPOSE4_PS(Y
,F
,G
,H
);
512 Heps
= _mm_mul_ps(vfeps
,H
);
513 Fp
= _mm_add_ps(F
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,Heps
)));
514 VV
= _mm_add_ps(Y
,_mm_mul_ps(vfeps
,Fp
));
515 vvdw6
= _mm_mul_ps(c6_00
,VV
);
516 FF
= _mm_add_ps(Fp
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,_mm_add_ps(Heps
,Heps
))));
517 fvdw6
= _mm_mul_ps(c6_00
,FF
);
519 /* CUBIC SPLINE TABLE REPULSION */
520 vfitab
= _mm_add_epi32(vfitab
,ifour
);
521 Y
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,0) );
522 F
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,1) );
523 G
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,2) );
524 H
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,3) );
525 _MM_TRANSPOSE4_PS(Y
,F
,G
,H
);
526 Heps
= _mm_mul_ps(vfeps
,H
);
527 Fp
= _mm_add_ps(F
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,Heps
)));
528 VV
= _mm_add_ps(Y
,_mm_mul_ps(vfeps
,Fp
));
529 vvdw12
= _mm_mul_ps(c12_00
,VV
);
530 FF
= _mm_add_ps(Fp
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,_mm_add_ps(Heps
,Heps
))));
531 fvdw12
= _mm_mul_ps(c12_00
,FF
);
532 vvdw
= _mm_add_ps(vvdw12
,vvdw6
);
533 fvdw
= _mm_xor_ps(signbit
,_mm_mul_ps(_mm_add_ps(fvdw6
,fvdw12
),_mm_mul_ps(vftabscale
,rinv00
)));
535 /* Update potential sum for this i atom from the interaction with this j atom. */
536 vvdw
= _mm_andnot_ps(dummy_mask
,vvdw
);
537 vvdwsum
= _mm_add_ps(vvdwsum
,vvdw
);
541 fscal
= _mm_andnot_ps(dummy_mask
,fscal
);
543 /* Calculate temporary vectorial force */
544 tx
= _mm_mul_ps(fscal
,dx00
);
545 ty
= _mm_mul_ps(fscal
,dy00
);
546 tz
= _mm_mul_ps(fscal
,dz00
);
548 /* Update vectorial force */
549 fix0
= _mm_add_ps(fix0
,tx
);
550 fiy0
= _mm_add_ps(fiy0
,ty
);
551 fiz0
= _mm_add_ps(fiz0
,tz
);
553 fjx0
= _mm_add_ps(fjx0
,tx
);
554 fjy0
= _mm_add_ps(fjy0
,ty
);
555 fjz0
= _mm_add_ps(fjz0
,tz
);
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 /* Compute parameters for interactions between i and j atoms */
562 qq10
= _mm_mul_ps(iq1
,jq0
);
564 /* COULOMB ELECTROSTATICS */
565 velec
= _mm_mul_ps(qq10
,rinv10
);
566 felec
= _mm_mul_ps(velec
,rinvsq10
);
568 /* Update potential sum for this i atom from the interaction with this j atom. */
569 velec
= _mm_andnot_ps(dummy_mask
,velec
);
570 velecsum
= _mm_add_ps(velecsum
,velec
);
574 fscal
= _mm_andnot_ps(dummy_mask
,fscal
);
576 /* Calculate temporary vectorial force */
577 tx
= _mm_mul_ps(fscal
,dx10
);
578 ty
= _mm_mul_ps(fscal
,dy10
);
579 tz
= _mm_mul_ps(fscal
,dz10
);
581 /* Update vectorial force */
582 fix1
= _mm_add_ps(fix1
,tx
);
583 fiy1
= _mm_add_ps(fiy1
,ty
);
584 fiz1
= _mm_add_ps(fiz1
,tz
);
586 fjx0
= _mm_add_ps(fjx0
,tx
);
587 fjy0
= _mm_add_ps(fjy0
,ty
);
588 fjz0
= _mm_add_ps(fjz0
,tz
);
590 /**************************
591 * CALCULATE INTERACTIONS *
592 **************************/
594 /* Compute parameters for interactions between i and j atoms */
595 qq20
= _mm_mul_ps(iq2
,jq0
);
597 /* COULOMB ELECTROSTATICS */
598 velec
= _mm_mul_ps(qq20
,rinv20
);
599 felec
= _mm_mul_ps(velec
,rinvsq20
);
601 /* Update potential sum for this i atom from the interaction with this j atom. */
602 velec
= _mm_andnot_ps(dummy_mask
,velec
);
603 velecsum
= _mm_add_ps(velecsum
,velec
);
607 fscal
= _mm_andnot_ps(dummy_mask
,fscal
);
609 /* Calculate temporary vectorial force */
610 tx
= _mm_mul_ps(fscal
,dx20
);
611 ty
= _mm_mul_ps(fscal
,dy20
);
612 tz
= _mm_mul_ps(fscal
,dz20
);
614 /* Update vectorial force */
615 fix2
= _mm_add_ps(fix2
,tx
);
616 fiy2
= _mm_add_ps(fiy2
,ty
);
617 fiz2
= _mm_add_ps(fiz2
,tz
);
619 fjx0
= _mm_add_ps(fjx0
,tx
);
620 fjy0
= _mm_add_ps(fjy0
,ty
);
621 fjz0
= _mm_add_ps(fjz0
,tz
);
623 /**************************
624 * CALCULATE INTERACTIONS *
625 **************************/
627 /* Compute parameters for interactions between i and j atoms */
628 qq30
= _mm_mul_ps(iq3
,jq0
);
630 /* COULOMB ELECTROSTATICS */
631 velec
= _mm_mul_ps(qq30
,rinv30
);
632 felec
= _mm_mul_ps(velec
,rinvsq30
);
634 /* Update potential sum for this i atom from the interaction with this j atom. */
635 velec
= _mm_andnot_ps(dummy_mask
,velec
);
636 velecsum
= _mm_add_ps(velecsum
,velec
);
640 fscal
= _mm_andnot_ps(dummy_mask
,fscal
);
642 /* Calculate temporary vectorial force */
643 tx
= _mm_mul_ps(fscal
,dx30
);
644 ty
= _mm_mul_ps(fscal
,dy30
);
645 tz
= _mm_mul_ps(fscal
,dz30
);
647 /* Update vectorial force */
648 fix3
= _mm_add_ps(fix3
,tx
);
649 fiy3
= _mm_add_ps(fiy3
,ty
);
650 fiz3
= _mm_add_ps(fiz3
,tz
);
652 fjx0
= _mm_add_ps(fjx0
,tx
);
653 fjy0
= _mm_add_ps(fjy0
,ty
);
654 fjz0
= _mm_add_ps(fjz0
,tz
);
656 fjptrA
= (jnrlistA
>=0) ? f
+j_coord_offsetA
: scratch
;
657 fjptrB
= (jnrlistB
>=0) ? f
+j_coord_offsetB
: scratch
;
658 fjptrC
= (jnrlistC
>=0) ? f
+j_coord_offsetC
: scratch
;
659 fjptrD
= (jnrlistD
>=0) ? f
+j_coord_offsetD
: scratch
;
661 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA
,fjptrB
,fjptrC
,fjptrD
,fjx0
,fjy0
,fjz0
);
663 /* Inner loop uses 141 flops */
666 /* End of innermost loop */
668 gmx_mm_update_iforce_4atom_swizzle_ps(fix0
,fiy0
,fiz0
,fix1
,fiy1
,fiz1
,fix2
,fiy2
,fiz2
,fix3
,fiy3
,fiz3
,
669 f
+i_coord_offset
,fshift
+i_shift_offset
);
672 /* Update potential energies */
673 gmx_mm_update_1pot_ps(velecsum
,kernel_data
->energygrp_elec
+ggid
);
674 gmx_mm_update_1pot_ps(vvdwsum
,kernel_data
->energygrp_vdw
+ggid
);
676 /* Increment number of inner iterations */
677 inneriter
+= j_index_end
- j_index_start
;
679 /* Outer loop uses 26 flops */
682 /* Increment number of outer iterations */
685 /* Update outer/inner flops */
687 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_VDW_W4_VF
,outeriter
*26 + inneriter
*141);
690 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_sse2_single
691 * Electrostatics interaction: Coulomb
692 * VdW interaction: CubicSplineTable
693 * Geometry: Water4-Particle
694 * Calculate force/pot: Force
697 nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_sse2_single
698 (t_nblist
* gmx_restrict nlist
,
699 rvec
* gmx_restrict xx
,
700 rvec
* gmx_restrict ff
,
701 t_forcerec
* gmx_restrict fr
,
702 t_mdatoms
* gmx_restrict mdatoms
,
703 nb_kernel_data_t gmx_unused
* gmx_restrict kernel_data
,
704 t_nrnb
* gmx_restrict nrnb
)
706 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
707 * just 0 for non-waters.
708 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
709 * jnr indices corresponding to data put in the four positions in the SIMD register.
711 int i_shift_offset
,i_coord_offset
,outeriter
,inneriter
;
712 int j_index_start
,j_index_end
,jidx
,nri
,inr
,ggid
,iidx
;
713 int jnrA
,jnrB
,jnrC
,jnrD
;
714 int jnrlistA
,jnrlistB
,jnrlistC
,jnrlistD
;
715 int j_coord_offsetA
,j_coord_offsetB
,j_coord_offsetC
,j_coord_offsetD
;
716 int *iinr
,*jindex
,*jjnr
,*shiftidx
,*gid
;
718 real
*shiftvec
,*fshift
,*x
,*f
;
719 real
*fjptrA
,*fjptrB
,*fjptrC
,*fjptrD
;
721 __m128 tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
,jidxall
;
723 __m128 ix0
,iy0
,iz0
,fix0
,fiy0
,fiz0
,iq0
,isai0
;
725 __m128 ix1
,iy1
,iz1
,fix1
,fiy1
,fiz1
,iq1
,isai1
;
727 __m128 ix2
,iy2
,iz2
,fix2
,fiy2
,fiz2
,iq2
,isai2
;
729 __m128 ix3
,iy3
,iz3
,fix3
,fiy3
,fiz3
,iq3
,isai3
;
730 int vdwjidx0A
,vdwjidx0B
,vdwjidx0C
,vdwjidx0D
;
731 __m128 jx0
,jy0
,jz0
,fjx0
,fjy0
,fjz0
,jq0
,isaj0
;
732 __m128 dx00
,dy00
,dz00
,rsq00
,rinv00
,rinvsq00
,r00
,qq00
,c6_00
,c12_00
;
733 __m128 dx10
,dy10
,dz10
,rsq10
,rinv10
,rinvsq10
,r10
,qq10
,c6_10
,c12_10
;
734 __m128 dx20
,dy20
,dz20
,rsq20
,rinv20
,rinvsq20
,r20
,qq20
,c6_20
,c12_20
;
735 __m128 dx30
,dy30
,dz30
,rsq30
,rinv30
,rinvsq30
,r30
,qq30
,c6_30
,c12_30
;
736 __m128 velec
,felec
,velecsum
,facel
,crf
,krf
,krf2
;
739 __m128 rinvsix
,rvdw
,vvdw
,vvdw6
,vvdw12
,fvdw
,fvdw6
,fvdw12
,vvdwsum
,sh_vdw_invrcut6
;
742 __m128 one_sixth
= _mm_set1_ps(1.0/6.0);
743 __m128 one_twelfth
= _mm_set1_ps(1.0/12.0);
745 __m128i ifour
= _mm_set1_epi32(4);
746 __m128 rt
,vfeps
,vftabscale
,Y
,F
,G
,H
,Heps
,Fp
,VV
,FF
;
748 __m128 dummy_mask
,cutoff_mask
;
749 __m128 signbit
= _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
750 __m128 one
= _mm_set1_ps(1.0);
751 __m128 two
= _mm_set1_ps(2.0);
757 jindex
= nlist
->jindex
;
759 shiftidx
= nlist
->shift
;
761 shiftvec
= fr
->shift_vec
[0];
762 fshift
= fr
->fshift
[0];
763 facel
= _mm_set1_ps(fr
->epsfac
);
764 charge
= mdatoms
->chargeA
;
765 nvdwtype
= fr
->ntype
;
767 vdwtype
= mdatoms
->typeA
;
769 vftab
= kernel_data
->table_vdw
->data
;
770 vftabscale
= _mm_set1_ps(kernel_data
->table_vdw
->scale
);
772 /* Setup water-specific parameters */
773 inr
= nlist
->iinr
[0];
774 iq1
= _mm_mul_ps(facel
,_mm_set1_ps(charge
[inr
+1]));
775 iq2
= _mm_mul_ps(facel
,_mm_set1_ps(charge
[inr
+2]));
776 iq3
= _mm_mul_ps(facel
,_mm_set1_ps(charge
[inr
+3]));
777 vdwioffset0
= 2*nvdwtype
*vdwtype
[inr
+0];
779 /* Avoid stupid compiler warnings */
780 jnrA
= jnrB
= jnrC
= jnrD
= 0;
789 for(iidx
=0;iidx
<4*DIM
;iidx
++)
794 /* Start outer loop over neighborlists */
795 for(iidx
=0; iidx
<nri
; iidx
++)
797 /* Load shift vector for this list */
798 i_shift_offset
= DIM
*shiftidx
[iidx
];
800 /* Load limits for loop over neighbors */
801 j_index_start
= jindex
[iidx
];
802 j_index_end
= jindex
[iidx
+1];
804 /* Get outer coordinate index */
806 i_coord_offset
= DIM
*inr
;
808 /* Load i particle coords and add shift vector */
809 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec
+i_shift_offset
,x
+i_coord_offset
,
810 &ix0
,&iy0
,&iz0
,&ix1
,&iy1
,&iz1
,&ix2
,&iy2
,&iz2
,&ix3
,&iy3
,&iz3
);
812 fix0
= _mm_setzero_ps();
813 fiy0
= _mm_setzero_ps();
814 fiz0
= _mm_setzero_ps();
815 fix1
= _mm_setzero_ps();
816 fiy1
= _mm_setzero_ps();
817 fiz1
= _mm_setzero_ps();
818 fix2
= _mm_setzero_ps();
819 fiy2
= _mm_setzero_ps();
820 fiz2
= _mm_setzero_ps();
821 fix3
= _mm_setzero_ps();
822 fiy3
= _mm_setzero_ps();
823 fiz3
= _mm_setzero_ps();
825 /* Start inner kernel loop */
826 for(jidx
=j_index_start
; jidx
<j_index_end
&& jjnr
[jidx
+3]>=0; jidx
+=4)
829 /* Get j neighbor index, and coordinate index */
834 j_coord_offsetA
= DIM
*jnrA
;
835 j_coord_offsetB
= DIM
*jnrB
;
836 j_coord_offsetC
= DIM
*jnrC
;
837 j_coord_offsetD
= DIM
*jnrD
;
839 /* load j atom coordinates */
840 gmx_mm_load_1rvec_4ptr_swizzle_ps(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
841 x
+j_coord_offsetC
,x
+j_coord_offsetD
,
844 /* Calculate displacement vector */
845 dx00
= _mm_sub_ps(ix0
,jx0
);
846 dy00
= _mm_sub_ps(iy0
,jy0
);
847 dz00
= _mm_sub_ps(iz0
,jz0
);
848 dx10
= _mm_sub_ps(ix1
,jx0
);
849 dy10
= _mm_sub_ps(iy1
,jy0
);
850 dz10
= _mm_sub_ps(iz1
,jz0
);
851 dx20
= _mm_sub_ps(ix2
,jx0
);
852 dy20
= _mm_sub_ps(iy2
,jy0
);
853 dz20
= _mm_sub_ps(iz2
,jz0
);
854 dx30
= _mm_sub_ps(ix3
,jx0
);
855 dy30
= _mm_sub_ps(iy3
,jy0
);
856 dz30
= _mm_sub_ps(iz3
,jz0
);
858 /* Calculate squared distance and things based on it */
859 rsq00
= gmx_mm_calc_rsq_ps(dx00
,dy00
,dz00
);
860 rsq10
= gmx_mm_calc_rsq_ps(dx10
,dy10
,dz10
);
861 rsq20
= gmx_mm_calc_rsq_ps(dx20
,dy20
,dz20
);
862 rsq30
= gmx_mm_calc_rsq_ps(dx30
,dy30
,dz30
);
864 rinv00
= gmx_mm_invsqrt_ps(rsq00
);
865 rinv10
= gmx_mm_invsqrt_ps(rsq10
);
866 rinv20
= gmx_mm_invsqrt_ps(rsq20
);
867 rinv30
= gmx_mm_invsqrt_ps(rsq30
);
869 rinvsq10
= _mm_mul_ps(rinv10
,rinv10
);
870 rinvsq20
= _mm_mul_ps(rinv20
,rinv20
);
871 rinvsq30
= _mm_mul_ps(rinv30
,rinv30
);
873 /* Load parameters for j particles */
874 jq0
= gmx_mm_load_4real_swizzle_ps(charge
+jnrA
+0,charge
+jnrB
+0,
875 charge
+jnrC
+0,charge
+jnrD
+0);
876 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
877 vdwjidx0B
= 2*vdwtype
[jnrB
+0];
878 vdwjidx0C
= 2*vdwtype
[jnrC
+0];
879 vdwjidx0D
= 2*vdwtype
[jnrD
+0];
881 fjx0
= _mm_setzero_ps();
882 fjy0
= _mm_setzero_ps();
883 fjz0
= _mm_setzero_ps();
885 /**************************
886 * CALCULATE INTERACTIONS *
887 **************************/
889 r00
= _mm_mul_ps(rsq00
,rinv00
);
891 /* Compute parameters for interactions between i and j atoms */
892 gmx_mm_load_4pair_swizzle_ps(vdwparam
+vdwioffset0
+vdwjidx0A
,
893 vdwparam
+vdwioffset0
+vdwjidx0B
,
894 vdwparam
+vdwioffset0
+vdwjidx0C
,
895 vdwparam
+vdwioffset0
+vdwjidx0D
,
898 /* Calculate table index by multiplying r with table scale and truncate to integer */
899 rt
= _mm_mul_ps(r00
,vftabscale
);
900 vfitab
= _mm_cvttps_epi32(rt
);
901 vfeps
= _mm_sub_ps(rt
,_mm_cvtepi32_ps(vfitab
));
902 vfitab
= _mm_slli_epi32(vfitab
,3);
904 /* CUBIC SPLINE TABLE DISPERSION */
905 Y
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,0) );
906 F
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,1) );
907 G
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,2) );
908 H
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,3) );
909 _MM_TRANSPOSE4_PS(Y
,F
,G
,H
);
910 Heps
= _mm_mul_ps(vfeps
,H
);
911 Fp
= _mm_add_ps(F
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,Heps
)));
912 FF
= _mm_add_ps(Fp
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,_mm_add_ps(Heps
,Heps
))));
913 fvdw6
= _mm_mul_ps(c6_00
,FF
);
915 /* CUBIC SPLINE TABLE REPULSION */
916 vfitab
= _mm_add_epi32(vfitab
,ifour
);
917 Y
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,0) );
918 F
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,1) );
919 G
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,2) );
920 H
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,3) );
921 _MM_TRANSPOSE4_PS(Y
,F
,G
,H
);
922 Heps
= _mm_mul_ps(vfeps
,H
);
923 Fp
= _mm_add_ps(F
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,Heps
)));
924 FF
= _mm_add_ps(Fp
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,_mm_add_ps(Heps
,Heps
))));
925 fvdw12
= _mm_mul_ps(c12_00
,FF
);
926 fvdw
= _mm_xor_ps(signbit
,_mm_mul_ps(_mm_add_ps(fvdw6
,fvdw12
),_mm_mul_ps(vftabscale
,rinv00
)));
930 /* Calculate temporary vectorial force */
931 tx
= _mm_mul_ps(fscal
,dx00
);
932 ty
= _mm_mul_ps(fscal
,dy00
);
933 tz
= _mm_mul_ps(fscal
,dz00
);
935 /* Update vectorial force */
936 fix0
= _mm_add_ps(fix0
,tx
);
937 fiy0
= _mm_add_ps(fiy0
,ty
);
938 fiz0
= _mm_add_ps(fiz0
,tz
);
940 fjx0
= _mm_add_ps(fjx0
,tx
);
941 fjy0
= _mm_add_ps(fjy0
,ty
);
942 fjz0
= _mm_add_ps(fjz0
,tz
);
944 /**************************
945 * CALCULATE INTERACTIONS *
946 **************************/
948 /* Compute parameters for interactions between i and j atoms */
949 qq10
= _mm_mul_ps(iq1
,jq0
);
951 /* COULOMB ELECTROSTATICS */
952 velec
= _mm_mul_ps(qq10
,rinv10
);
953 felec
= _mm_mul_ps(velec
,rinvsq10
);
957 /* Calculate temporary vectorial force */
958 tx
= _mm_mul_ps(fscal
,dx10
);
959 ty
= _mm_mul_ps(fscal
,dy10
);
960 tz
= _mm_mul_ps(fscal
,dz10
);
962 /* Update vectorial force */
963 fix1
= _mm_add_ps(fix1
,tx
);
964 fiy1
= _mm_add_ps(fiy1
,ty
);
965 fiz1
= _mm_add_ps(fiz1
,tz
);
967 fjx0
= _mm_add_ps(fjx0
,tx
);
968 fjy0
= _mm_add_ps(fjy0
,ty
);
969 fjz0
= _mm_add_ps(fjz0
,tz
);
971 /**************************
972 * CALCULATE INTERACTIONS *
973 **************************/
975 /* Compute parameters for interactions between i and j atoms */
976 qq20
= _mm_mul_ps(iq2
,jq0
);
978 /* COULOMB ELECTROSTATICS */
979 velec
= _mm_mul_ps(qq20
,rinv20
);
980 felec
= _mm_mul_ps(velec
,rinvsq20
);
984 /* Calculate temporary vectorial force */
985 tx
= _mm_mul_ps(fscal
,dx20
);
986 ty
= _mm_mul_ps(fscal
,dy20
);
987 tz
= _mm_mul_ps(fscal
,dz20
);
989 /* Update vectorial force */
990 fix2
= _mm_add_ps(fix2
,tx
);
991 fiy2
= _mm_add_ps(fiy2
,ty
);
992 fiz2
= _mm_add_ps(fiz2
,tz
);
994 fjx0
= _mm_add_ps(fjx0
,tx
);
995 fjy0
= _mm_add_ps(fjy0
,ty
);
996 fjz0
= _mm_add_ps(fjz0
,tz
);
998 /**************************
999 * CALCULATE INTERACTIONS *
1000 **************************/
1002 /* Compute parameters for interactions between i and j atoms */
1003 qq30
= _mm_mul_ps(iq3
,jq0
);
1005 /* COULOMB ELECTROSTATICS */
1006 velec
= _mm_mul_ps(qq30
,rinv30
);
1007 felec
= _mm_mul_ps(velec
,rinvsq30
);
1011 /* Calculate temporary vectorial force */
1012 tx
= _mm_mul_ps(fscal
,dx30
);
1013 ty
= _mm_mul_ps(fscal
,dy30
);
1014 tz
= _mm_mul_ps(fscal
,dz30
);
1016 /* Update vectorial force */
1017 fix3
= _mm_add_ps(fix3
,tx
);
1018 fiy3
= _mm_add_ps(fiy3
,ty
);
1019 fiz3
= _mm_add_ps(fiz3
,tz
);
1021 fjx0
= _mm_add_ps(fjx0
,tx
);
1022 fjy0
= _mm_add_ps(fjy0
,ty
);
1023 fjz0
= _mm_add_ps(fjz0
,tz
);
1025 fjptrA
= f
+j_coord_offsetA
;
1026 fjptrB
= f
+j_coord_offsetB
;
1027 fjptrC
= f
+j_coord_offsetC
;
1028 fjptrD
= f
+j_coord_offsetD
;
1030 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA
,fjptrB
,fjptrC
,fjptrD
,fjx0
,fjy0
,fjz0
);
1032 /* Inner loop uses 129 flops */
1035 if(jidx
<j_index_end
)
1038 /* Get j neighbor index, and coordinate index */
1039 jnrlistA
= jjnr
[jidx
];
1040 jnrlistB
= jjnr
[jidx
+1];
1041 jnrlistC
= jjnr
[jidx
+2];
1042 jnrlistD
= jjnr
[jidx
+3];
1043 /* Sign of each element will be negative for non-real atoms.
1044 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1045 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1047 dummy_mask
= gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i
*)(jjnr
+jidx
)),_mm_setzero_si128()));
1048 jnrA
= (jnrlistA
>=0) ? jnrlistA
: 0;
1049 jnrB
= (jnrlistB
>=0) ? jnrlistB
: 0;
1050 jnrC
= (jnrlistC
>=0) ? jnrlistC
: 0;
1051 jnrD
= (jnrlistD
>=0) ? jnrlistD
: 0;
1052 j_coord_offsetA
= DIM
*jnrA
;
1053 j_coord_offsetB
= DIM
*jnrB
;
1054 j_coord_offsetC
= DIM
*jnrC
;
1055 j_coord_offsetD
= DIM
*jnrD
;
1057 /* load j atom coordinates */
1058 gmx_mm_load_1rvec_4ptr_swizzle_ps(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
1059 x
+j_coord_offsetC
,x
+j_coord_offsetD
,
1062 /* Calculate displacement vector */
1063 dx00
= _mm_sub_ps(ix0
,jx0
);
1064 dy00
= _mm_sub_ps(iy0
,jy0
);
1065 dz00
= _mm_sub_ps(iz0
,jz0
);
1066 dx10
= _mm_sub_ps(ix1
,jx0
);
1067 dy10
= _mm_sub_ps(iy1
,jy0
);
1068 dz10
= _mm_sub_ps(iz1
,jz0
);
1069 dx20
= _mm_sub_ps(ix2
,jx0
);
1070 dy20
= _mm_sub_ps(iy2
,jy0
);
1071 dz20
= _mm_sub_ps(iz2
,jz0
);
1072 dx30
= _mm_sub_ps(ix3
,jx0
);
1073 dy30
= _mm_sub_ps(iy3
,jy0
);
1074 dz30
= _mm_sub_ps(iz3
,jz0
);
1076 /* Calculate squared distance and things based on it */
1077 rsq00
= gmx_mm_calc_rsq_ps(dx00
,dy00
,dz00
);
1078 rsq10
= gmx_mm_calc_rsq_ps(dx10
,dy10
,dz10
);
1079 rsq20
= gmx_mm_calc_rsq_ps(dx20
,dy20
,dz20
);
1080 rsq30
= gmx_mm_calc_rsq_ps(dx30
,dy30
,dz30
);
1082 rinv00
= gmx_mm_invsqrt_ps(rsq00
);
1083 rinv10
= gmx_mm_invsqrt_ps(rsq10
);
1084 rinv20
= gmx_mm_invsqrt_ps(rsq20
);
1085 rinv30
= gmx_mm_invsqrt_ps(rsq30
);
1087 rinvsq10
= _mm_mul_ps(rinv10
,rinv10
);
1088 rinvsq20
= _mm_mul_ps(rinv20
,rinv20
);
1089 rinvsq30
= _mm_mul_ps(rinv30
,rinv30
);
1091 /* Load parameters for j particles */
1092 jq0
= gmx_mm_load_4real_swizzle_ps(charge
+jnrA
+0,charge
+jnrB
+0,
1093 charge
+jnrC
+0,charge
+jnrD
+0);
1094 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
1095 vdwjidx0B
= 2*vdwtype
[jnrB
+0];
1096 vdwjidx0C
= 2*vdwtype
[jnrC
+0];
1097 vdwjidx0D
= 2*vdwtype
[jnrD
+0];
1099 fjx0
= _mm_setzero_ps();
1100 fjy0
= _mm_setzero_ps();
1101 fjz0
= _mm_setzero_ps();
1103 /**************************
1104 * CALCULATE INTERACTIONS *
1105 **************************/
1107 r00
= _mm_mul_ps(rsq00
,rinv00
);
1108 r00
= _mm_andnot_ps(dummy_mask
,r00
);
1110 /* Compute parameters for interactions between i and j atoms */
1111 gmx_mm_load_4pair_swizzle_ps(vdwparam
+vdwioffset0
+vdwjidx0A
,
1112 vdwparam
+vdwioffset0
+vdwjidx0B
,
1113 vdwparam
+vdwioffset0
+vdwjidx0C
,
1114 vdwparam
+vdwioffset0
+vdwjidx0D
,
1117 /* Calculate table index by multiplying r with table scale and truncate to integer */
1118 rt
= _mm_mul_ps(r00
,vftabscale
);
1119 vfitab
= _mm_cvttps_epi32(rt
);
1120 vfeps
= _mm_sub_ps(rt
,_mm_cvtepi32_ps(vfitab
));
1121 vfitab
= _mm_slli_epi32(vfitab
,3);
1123 /* CUBIC SPLINE TABLE DISPERSION */
1124 Y
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,0) );
1125 F
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,1) );
1126 G
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,2) );
1127 H
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,3) );
1128 _MM_TRANSPOSE4_PS(Y
,F
,G
,H
);
1129 Heps
= _mm_mul_ps(vfeps
,H
);
1130 Fp
= _mm_add_ps(F
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,Heps
)));
1131 FF
= _mm_add_ps(Fp
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,_mm_add_ps(Heps
,Heps
))));
1132 fvdw6
= _mm_mul_ps(c6_00
,FF
);
1134 /* CUBIC SPLINE TABLE REPULSION */
1135 vfitab
= _mm_add_epi32(vfitab
,ifour
);
1136 Y
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,0) );
1137 F
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,1) );
1138 G
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,2) );
1139 H
= _mm_load_ps( vftab
+ gmx_mm_extract_epi32(vfitab
,3) );
1140 _MM_TRANSPOSE4_PS(Y
,F
,G
,H
);
1141 Heps
= _mm_mul_ps(vfeps
,H
);
1142 Fp
= _mm_add_ps(F
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,Heps
)));
1143 FF
= _mm_add_ps(Fp
,_mm_mul_ps(vfeps
,_mm_add_ps(G
,_mm_add_ps(Heps
,Heps
))));
1144 fvdw12
= _mm_mul_ps(c12_00
,FF
);
1145 fvdw
= _mm_xor_ps(signbit
,_mm_mul_ps(_mm_add_ps(fvdw6
,fvdw12
),_mm_mul_ps(vftabscale
,rinv00
)));
1149 fscal
= _mm_andnot_ps(dummy_mask
,fscal
);
1151 /* Calculate temporary vectorial force */
1152 tx
= _mm_mul_ps(fscal
,dx00
);
1153 ty
= _mm_mul_ps(fscal
,dy00
);
1154 tz
= _mm_mul_ps(fscal
,dz00
);
1156 /* Update vectorial force */
1157 fix0
= _mm_add_ps(fix0
,tx
);
1158 fiy0
= _mm_add_ps(fiy0
,ty
);
1159 fiz0
= _mm_add_ps(fiz0
,tz
);
1161 fjx0
= _mm_add_ps(fjx0
,tx
);
1162 fjy0
= _mm_add_ps(fjy0
,ty
);
1163 fjz0
= _mm_add_ps(fjz0
,tz
);
1165 /**************************
1166 * CALCULATE INTERACTIONS *
1167 **************************/
1169 /* Compute parameters for interactions between i and j atoms */
1170 qq10
= _mm_mul_ps(iq1
,jq0
);
1172 /* COULOMB ELECTROSTATICS */
1173 velec
= _mm_mul_ps(qq10
,rinv10
);
1174 felec
= _mm_mul_ps(velec
,rinvsq10
);
1178 fscal
= _mm_andnot_ps(dummy_mask
,fscal
);
1180 /* Calculate temporary vectorial force */
1181 tx
= _mm_mul_ps(fscal
,dx10
);
1182 ty
= _mm_mul_ps(fscal
,dy10
);
1183 tz
= _mm_mul_ps(fscal
,dz10
);
1185 /* Update vectorial force */
1186 fix1
= _mm_add_ps(fix1
,tx
);
1187 fiy1
= _mm_add_ps(fiy1
,ty
);
1188 fiz1
= _mm_add_ps(fiz1
,tz
);
1190 fjx0
= _mm_add_ps(fjx0
,tx
);
1191 fjy0
= _mm_add_ps(fjy0
,ty
);
1192 fjz0
= _mm_add_ps(fjz0
,tz
);
1194 /**************************
1195 * CALCULATE INTERACTIONS *
1196 **************************/
1198 /* Compute parameters for interactions between i and j atoms */
1199 qq20
= _mm_mul_ps(iq2
,jq0
);
1201 /* COULOMB ELECTROSTATICS */
1202 velec
= _mm_mul_ps(qq20
,rinv20
);
1203 felec
= _mm_mul_ps(velec
,rinvsq20
);
1207 fscal
= _mm_andnot_ps(dummy_mask
,fscal
);
1209 /* Calculate temporary vectorial force */
1210 tx
= _mm_mul_ps(fscal
,dx20
);
1211 ty
= _mm_mul_ps(fscal
,dy20
);
1212 tz
= _mm_mul_ps(fscal
,dz20
);
1214 /* Update vectorial force */
1215 fix2
= _mm_add_ps(fix2
,tx
);
1216 fiy2
= _mm_add_ps(fiy2
,ty
);
1217 fiz2
= _mm_add_ps(fiz2
,tz
);
1219 fjx0
= _mm_add_ps(fjx0
,tx
);
1220 fjy0
= _mm_add_ps(fjy0
,ty
);
1221 fjz0
= _mm_add_ps(fjz0
,tz
);
1223 /**************************
1224 * CALCULATE INTERACTIONS *
1225 **************************/
1227 /* Compute parameters for interactions between i and j atoms */
1228 qq30
= _mm_mul_ps(iq3
,jq0
);
1230 /* COULOMB ELECTROSTATICS */
1231 velec
= _mm_mul_ps(qq30
,rinv30
);
1232 felec
= _mm_mul_ps(velec
,rinvsq30
);
1236 fscal
= _mm_andnot_ps(dummy_mask
,fscal
);
1238 /* Calculate temporary vectorial force */
1239 tx
= _mm_mul_ps(fscal
,dx30
);
1240 ty
= _mm_mul_ps(fscal
,dy30
);
1241 tz
= _mm_mul_ps(fscal
,dz30
);
1243 /* Update vectorial force */
1244 fix3
= _mm_add_ps(fix3
,tx
);
1245 fiy3
= _mm_add_ps(fiy3
,ty
);
1246 fiz3
= _mm_add_ps(fiz3
,tz
);
1248 fjx0
= _mm_add_ps(fjx0
,tx
);
1249 fjy0
= _mm_add_ps(fjy0
,ty
);
1250 fjz0
= _mm_add_ps(fjz0
,tz
);
1252 fjptrA
= (jnrlistA
>=0) ? f
+j_coord_offsetA
: scratch
;
1253 fjptrB
= (jnrlistB
>=0) ? f
+j_coord_offsetB
: scratch
;
1254 fjptrC
= (jnrlistC
>=0) ? f
+j_coord_offsetC
: scratch
;
1255 fjptrD
= (jnrlistD
>=0) ? f
+j_coord_offsetD
: scratch
;
1257 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA
,fjptrB
,fjptrC
,fjptrD
,fjx0
,fjy0
,fjz0
);
1259 /* Inner loop uses 130 flops */
1262 /* End of innermost loop */
1264 gmx_mm_update_iforce_4atom_swizzle_ps(fix0
,fiy0
,fiz0
,fix1
,fiy1
,fiz1
,fix2
,fiy2
,fiz2
,fix3
,fiy3
,fiz3
,
1265 f
+i_coord_offset
,fshift
+i_shift_offset
);
1267 /* Increment number of inner iterations */
1268 inneriter
+= j_index_end
- j_index_start
;
1270 /* Outer loop uses 24 flops */
1273 /* Increment number of outer iterations */
1276 /* Update outer/inner flops */
1278 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_VDW_W4_F
,outeriter
*24 + inneriter
*130);