File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_sse4_1_single.c |
Location: | line 791, column 5 |
Description: | Value stored to 'crf' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
27 | * consider code for inclusion in the official distribution, but |
28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwioffset3; |
92 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
93 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
94 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
95 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
96 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
97 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
98 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
99 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
100 | real *charge; |
101 | int nvdwtype; |
102 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
103 | int *vdwtype; |
104 | real *vdwparam; |
105 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
106 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
107 | __m128 dummy_mask,cutoff_mask; |
108 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
109 | __m128 one = _mm_set1_ps(1.0); |
110 | __m128 two = _mm_set1_ps(2.0); |
111 | x = xx[0]; |
112 | f = ff[0]; |
113 | |
114 | nri = nlist->nri; |
115 | iinr = nlist->iinr; |
116 | jindex = nlist->jindex; |
117 | jjnr = nlist->jjnr; |
118 | shiftidx = nlist->shift; |
119 | gid = nlist->gid; |
120 | shiftvec = fr->shift_vec[0]; |
121 | fshift = fr->fshift[0]; |
122 | facel = _mm_set1_ps(fr->epsfac); |
123 | charge = mdatoms->chargeA; |
124 | krf = _mm_set1_ps(fr->ic->k_rf); |
125 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
126 | crf = _mm_set1_ps(fr->ic->c_rf); |
127 | nvdwtype = fr->ntype; |
128 | vdwparam = fr->nbfp; |
129 | vdwtype = mdatoms->typeA; |
130 | |
131 | /* Setup water-specific parameters */ |
132 | inr = nlist->iinr[0]; |
133 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
134 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
135 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
136 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
137 | |
138 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
139 | rcutoff_scalar = fr->rcoulomb; |
140 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
141 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
142 | |
143 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
144 | rvdw = _mm_set1_ps(fr->rvdw); |
145 | |
146 | /* Avoid stupid compiler warnings */ |
147 | jnrA = jnrB = jnrC = jnrD = 0; |
148 | j_coord_offsetA = 0; |
149 | j_coord_offsetB = 0; |
150 | j_coord_offsetC = 0; |
151 | j_coord_offsetD = 0; |
152 | |
153 | outeriter = 0; |
154 | inneriter = 0; |
155 | |
156 | for(iidx=0;iidx<4*DIM3;iidx++) |
157 | { |
158 | scratch[iidx] = 0.0; |
159 | } |
160 | |
161 | /* Start outer loop over neighborlists */ |
162 | for(iidx=0; iidx<nri; iidx++) |
163 | { |
164 | /* Load shift vector for this list */ |
165 | i_shift_offset = DIM3*shiftidx[iidx]; |
166 | |
167 | /* Load limits for loop over neighbors */ |
168 | j_index_start = jindex[iidx]; |
169 | j_index_end = jindex[iidx+1]; |
170 | |
171 | /* Get outer coordinate index */ |
172 | inr = iinr[iidx]; |
173 | i_coord_offset = DIM3*inr; |
174 | |
175 | /* Load i particle coords and add shift vector */ |
176 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
177 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
178 | |
179 | fix0 = _mm_setzero_ps(); |
180 | fiy0 = _mm_setzero_ps(); |
181 | fiz0 = _mm_setzero_ps(); |
182 | fix1 = _mm_setzero_ps(); |
183 | fiy1 = _mm_setzero_ps(); |
184 | fiz1 = _mm_setzero_ps(); |
185 | fix2 = _mm_setzero_ps(); |
186 | fiy2 = _mm_setzero_ps(); |
187 | fiz2 = _mm_setzero_ps(); |
188 | fix3 = _mm_setzero_ps(); |
189 | fiy3 = _mm_setzero_ps(); |
190 | fiz3 = _mm_setzero_ps(); |
191 | |
192 | /* Reset potential sums */ |
193 | velecsum = _mm_setzero_ps(); |
194 | vvdwsum = _mm_setzero_ps(); |
195 | |
196 | /* Start inner kernel loop */ |
197 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
198 | { |
199 | |
200 | /* Get j neighbor index, and coordinate index */ |
201 | jnrA = jjnr[jidx]; |
202 | jnrB = jjnr[jidx+1]; |
203 | jnrC = jjnr[jidx+2]; |
204 | jnrD = jjnr[jidx+3]; |
205 | j_coord_offsetA = DIM3*jnrA; |
206 | j_coord_offsetB = DIM3*jnrB; |
207 | j_coord_offsetC = DIM3*jnrC; |
208 | j_coord_offsetD = DIM3*jnrD; |
209 | |
210 | /* load j atom coordinates */ |
211 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
212 | x+j_coord_offsetC,x+j_coord_offsetD, |
213 | &jx0,&jy0,&jz0); |
214 | |
215 | /* Calculate displacement vector */ |
216 | dx00 = _mm_sub_ps(ix0,jx0); |
217 | dy00 = _mm_sub_ps(iy0,jy0); |
218 | dz00 = _mm_sub_ps(iz0,jz0); |
219 | dx10 = _mm_sub_ps(ix1,jx0); |
220 | dy10 = _mm_sub_ps(iy1,jy0); |
221 | dz10 = _mm_sub_ps(iz1,jz0); |
222 | dx20 = _mm_sub_ps(ix2,jx0); |
223 | dy20 = _mm_sub_ps(iy2,jy0); |
224 | dz20 = _mm_sub_ps(iz2,jz0); |
225 | dx30 = _mm_sub_ps(ix3,jx0); |
226 | dy30 = _mm_sub_ps(iy3,jy0); |
227 | dz30 = _mm_sub_ps(iz3,jz0); |
228 | |
229 | /* Calculate squared distance and things based on it */ |
230 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
231 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
232 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
233 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
234 | |
235 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
236 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
237 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
238 | |
239 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
240 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
241 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
242 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
243 | |
244 | /* Load parameters for j particles */ |
245 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
246 | charge+jnrC+0,charge+jnrD+0); |
247 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
248 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
249 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
250 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
251 | |
252 | fjx0 = _mm_setzero_ps(); |
253 | fjy0 = _mm_setzero_ps(); |
254 | fjz0 = _mm_setzero_ps(); |
255 | |
256 | /************************** |
257 | * CALCULATE INTERACTIONS * |
258 | **************************/ |
259 | |
260 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
261 | { |
262 | |
263 | /* Compute parameters for interactions between i and j atoms */ |
264 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
265 | vdwparam+vdwioffset0+vdwjidx0B, |
266 | vdwparam+vdwioffset0+vdwjidx0C, |
267 | vdwparam+vdwioffset0+vdwjidx0D, |
268 | &c6_00,&c12_00); |
269 | |
270 | /* LENNARD-JONES DISPERSION/REPULSION */ |
271 | |
272 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
273 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
274 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
275 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) , |
276 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
277 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
278 | |
279 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
280 | |
281 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
282 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
283 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
284 | |
285 | fscal = fvdw; |
286 | |
287 | fscal = _mm_and_ps(fscal,cutoff_mask); |
288 | |
289 | /* Calculate temporary vectorial force */ |
290 | tx = _mm_mul_ps(fscal,dx00); |
291 | ty = _mm_mul_ps(fscal,dy00); |
292 | tz = _mm_mul_ps(fscal,dz00); |
293 | |
294 | /* Update vectorial force */ |
295 | fix0 = _mm_add_ps(fix0,tx); |
296 | fiy0 = _mm_add_ps(fiy0,ty); |
297 | fiz0 = _mm_add_ps(fiz0,tz); |
298 | |
299 | fjx0 = _mm_add_ps(fjx0,tx); |
300 | fjy0 = _mm_add_ps(fjy0,ty); |
301 | fjz0 = _mm_add_ps(fjz0,tz); |
302 | |
303 | } |
304 | |
305 | /************************** |
306 | * CALCULATE INTERACTIONS * |
307 | **************************/ |
308 | |
309 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
310 | { |
311 | |
312 | /* Compute parameters for interactions between i and j atoms */ |
313 | qq10 = _mm_mul_ps(iq1,jq0); |
314 | |
315 | /* REACTION-FIELD ELECTROSTATICS */ |
316 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
317 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
318 | |
319 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
320 | |
321 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
322 | velec = _mm_and_ps(velec,cutoff_mask); |
323 | velecsum = _mm_add_ps(velecsum,velec); |
324 | |
325 | fscal = felec; |
326 | |
327 | fscal = _mm_and_ps(fscal,cutoff_mask); |
328 | |
329 | /* Calculate temporary vectorial force */ |
330 | tx = _mm_mul_ps(fscal,dx10); |
331 | ty = _mm_mul_ps(fscal,dy10); |
332 | tz = _mm_mul_ps(fscal,dz10); |
333 | |
334 | /* Update vectorial force */ |
335 | fix1 = _mm_add_ps(fix1,tx); |
336 | fiy1 = _mm_add_ps(fiy1,ty); |
337 | fiz1 = _mm_add_ps(fiz1,tz); |
338 | |
339 | fjx0 = _mm_add_ps(fjx0,tx); |
340 | fjy0 = _mm_add_ps(fjy0,ty); |
341 | fjz0 = _mm_add_ps(fjz0,tz); |
342 | |
343 | } |
344 | |
345 | /************************** |
346 | * CALCULATE INTERACTIONS * |
347 | **************************/ |
348 | |
349 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
350 | { |
351 | |
352 | /* Compute parameters for interactions between i and j atoms */ |
353 | qq20 = _mm_mul_ps(iq2,jq0); |
354 | |
355 | /* REACTION-FIELD ELECTROSTATICS */ |
356 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
357 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
358 | |
359 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
360 | |
361 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
362 | velec = _mm_and_ps(velec,cutoff_mask); |
363 | velecsum = _mm_add_ps(velecsum,velec); |
364 | |
365 | fscal = felec; |
366 | |
367 | fscal = _mm_and_ps(fscal,cutoff_mask); |
368 | |
369 | /* Calculate temporary vectorial force */ |
370 | tx = _mm_mul_ps(fscal,dx20); |
371 | ty = _mm_mul_ps(fscal,dy20); |
372 | tz = _mm_mul_ps(fscal,dz20); |
373 | |
374 | /* Update vectorial force */ |
375 | fix2 = _mm_add_ps(fix2,tx); |
376 | fiy2 = _mm_add_ps(fiy2,ty); |
377 | fiz2 = _mm_add_ps(fiz2,tz); |
378 | |
379 | fjx0 = _mm_add_ps(fjx0,tx); |
380 | fjy0 = _mm_add_ps(fjy0,ty); |
381 | fjz0 = _mm_add_ps(fjz0,tz); |
382 | |
383 | } |
384 | |
385 | /************************** |
386 | * CALCULATE INTERACTIONS * |
387 | **************************/ |
388 | |
389 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
390 | { |
391 | |
392 | /* Compute parameters for interactions between i and j atoms */ |
393 | qq30 = _mm_mul_ps(iq3,jq0); |
394 | |
395 | /* REACTION-FIELD ELECTROSTATICS */ |
396 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf)); |
397 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
398 | |
399 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
400 | |
401 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
402 | velec = _mm_and_ps(velec,cutoff_mask); |
403 | velecsum = _mm_add_ps(velecsum,velec); |
404 | |
405 | fscal = felec; |
406 | |
407 | fscal = _mm_and_ps(fscal,cutoff_mask); |
408 | |
409 | /* Calculate temporary vectorial force */ |
410 | tx = _mm_mul_ps(fscal,dx30); |
411 | ty = _mm_mul_ps(fscal,dy30); |
412 | tz = _mm_mul_ps(fscal,dz30); |
413 | |
414 | /* Update vectorial force */ |
415 | fix3 = _mm_add_ps(fix3,tx); |
416 | fiy3 = _mm_add_ps(fiy3,ty); |
417 | fiz3 = _mm_add_ps(fiz3,tz); |
418 | |
419 | fjx0 = _mm_add_ps(fjx0,tx); |
420 | fjy0 = _mm_add_ps(fjy0,ty); |
421 | fjz0 = _mm_add_ps(fjz0,tz); |
422 | |
423 | } |
424 | |
425 | fjptrA = f+j_coord_offsetA; |
426 | fjptrB = f+j_coord_offsetB; |
427 | fjptrC = f+j_coord_offsetC; |
428 | fjptrD = f+j_coord_offsetD; |
429 | |
430 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
431 | |
432 | /* Inner loop uses 149 flops */ |
433 | } |
434 | |
435 | if(jidx<j_index_end) |
436 | { |
437 | |
438 | /* Get j neighbor index, and coordinate index */ |
439 | jnrlistA = jjnr[jidx]; |
440 | jnrlistB = jjnr[jidx+1]; |
441 | jnrlistC = jjnr[jidx+2]; |
442 | jnrlistD = jjnr[jidx+3]; |
443 | /* Sign of each element will be negative for non-real atoms. |
444 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
445 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
446 | */ |
447 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
448 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
449 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
450 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
451 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
452 | j_coord_offsetA = DIM3*jnrA; |
453 | j_coord_offsetB = DIM3*jnrB; |
454 | j_coord_offsetC = DIM3*jnrC; |
455 | j_coord_offsetD = DIM3*jnrD; |
456 | |
457 | /* load j atom coordinates */ |
458 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
459 | x+j_coord_offsetC,x+j_coord_offsetD, |
460 | &jx0,&jy0,&jz0); |
461 | |
462 | /* Calculate displacement vector */ |
463 | dx00 = _mm_sub_ps(ix0,jx0); |
464 | dy00 = _mm_sub_ps(iy0,jy0); |
465 | dz00 = _mm_sub_ps(iz0,jz0); |
466 | dx10 = _mm_sub_ps(ix1,jx0); |
467 | dy10 = _mm_sub_ps(iy1,jy0); |
468 | dz10 = _mm_sub_ps(iz1,jz0); |
469 | dx20 = _mm_sub_ps(ix2,jx0); |
470 | dy20 = _mm_sub_ps(iy2,jy0); |
471 | dz20 = _mm_sub_ps(iz2,jz0); |
472 | dx30 = _mm_sub_ps(ix3,jx0); |
473 | dy30 = _mm_sub_ps(iy3,jy0); |
474 | dz30 = _mm_sub_ps(iz3,jz0); |
475 | |
476 | /* Calculate squared distance and things based on it */ |
477 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
478 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
479 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
480 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
481 | |
482 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
483 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
484 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
485 | |
486 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
487 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
488 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
489 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
490 | |
491 | /* Load parameters for j particles */ |
492 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
493 | charge+jnrC+0,charge+jnrD+0); |
494 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
495 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
496 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
497 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
498 | |
499 | fjx0 = _mm_setzero_ps(); |
500 | fjy0 = _mm_setzero_ps(); |
501 | fjz0 = _mm_setzero_ps(); |
502 | |
503 | /************************** |
504 | * CALCULATE INTERACTIONS * |
505 | **************************/ |
506 | |
507 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
508 | { |
509 | |
510 | /* Compute parameters for interactions between i and j atoms */ |
511 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
512 | vdwparam+vdwioffset0+vdwjidx0B, |
513 | vdwparam+vdwioffset0+vdwjidx0C, |
514 | vdwparam+vdwioffset0+vdwjidx0D, |
515 | &c6_00,&c12_00); |
516 | |
517 | /* LENNARD-JONES DISPERSION/REPULSION */ |
518 | |
519 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
520 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
521 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
522 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) , |
523 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
524 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
525 | |
526 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
527 | |
528 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
529 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
530 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
531 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
532 | |
533 | fscal = fvdw; |
534 | |
535 | fscal = _mm_and_ps(fscal,cutoff_mask); |
536 | |
537 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
538 | |
539 | /* Calculate temporary vectorial force */ |
540 | tx = _mm_mul_ps(fscal,dx00); |
541 | ty = _mm_mul_ps(fscal,dy00); |
542 | tz = _mm_mul_ps(fscal,dz00); |
543 | |
544 | /* Update vectorial force */ |
545 | fix0 = _mm_add_ps(fix0,tx); |
546 | fiy0 = _mm_add_ps(fiy0,ty); |
547 | fiz0 = _mm_add_ps(fiz0,tz); |
548 | |
549 | fjx0 = _mm_add_ps(fjx0,tx); |
550 | fjy0 = _mm_add_ps(fjy0,ty); |
551 | fjz0 = _mm_add_ps(fjz0,tz); |
552 | |
553 | } |
554 | |
555 | /************************** |
556 | * CALCULATE INTERACTIONS * |
557 | **************************/ |
558 | |
559 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
560 | { |
561 | |
562 | /* Compute parameters for interactions between i and j atoms */ |
563 | qq10 = _mm_mul_ps(iq1,jq0); |
564 | |
565 | /* REACTION-FIELD ELECTROSTATICS */ |
566 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
567 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
568 | |
569 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
570 | |
571 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
572 | velec = _mm_and_ps(velec,cutoff_mask); |
573 | velec = _mm_andnot_ps(dummy_mask,velec); |
574 | velecsum = _mm_add_ps(velecsum,velec); |
575 | |
576 | fscal = felec; |
577 | |
578 | fscal = _mm_and_ps(fscal,cutoff_mask); |
579 | |
580 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
581 | |
582 | /* Calculate temporary vectorial force */ |
583 | tx = _mm_mul_ps(fscal,dx10); |
584 | ty = _mm_mul_ps(fscal,dy10); |
585 | tz = _mm_mul_ps(fscal,dz10); |
586 | |
587 | /* Update vectorial force */ |
588 | fix1 = _mm_add_ps(fix1,tx); |
589 | fiy1 = _mm_add_ps(fiy1,ty); |
590 | fiz1 = _mm_add_ps(fiz1,tz); |
591 | |
592 | fjx0 = _mm_add_ps(fjx0,tx); |
593 | fjy0 = _mm_add_ps(fjy0,ty); |
594 | fjz0 = _mm_add_ps(fjz0,tz); |
595 | |
596 | } |
597 | |
598 | /************************** |
599 | * CALCULATE INTERACTIONS * |
600 | **************************/ |
601 | |
602 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
603 | { |
604 | |
605 | /* Compute parameters for interactions between i and j atoms */ |
606 | qq20 = _mm_mul_ps(iq2,jq0); |
607 | |
608 | /* REACTION-FIELD ELECTROSTATICS */ |
609 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
610 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
611 | |
612 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
613 | |
614 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
615 | velec = _mm_and_ps(velec,cutoff_mask); |
616 | velec = _mm_andnot_ps(dummy_mask,velec); |
617 | velecsum = _mm_add_ps(velecsum,velec); |
618 | |
619 | fscal = felec; |
620 | |
621 | fscal = _mm_and_ps(fscal,cutoff_mask); |
622 | |
623 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
624 | |
625 | /* Calculate temporary vectorial force */ |
626 | tx = _mm_mul_ps(fscal,dx20); |
627 | ty = _mm_mul_ps(fscal,dy20); |
628 | tz = _mm_mul_ps(fscal,dz20); |
629 | |
630 | /* Update vectorial force */ |
631 | fix2 = _mm_add_ps(fix2,tx); |
632 | fiy2 = _mm_add_ps(fiy2,ty); |
633 | fiz2 = _mm_add_ps(fiz2,tz); |
634 | |
635 | fjx0 = _mm_add_ps(fjx0,tx); |
636 | fjy0 = _mm_add_ps(fjy0,ty); |
637 | fjz0 = _mm_add_ps(fjz0,tz); |
638 | |
639 | } |
640 | |
641 | /************************** |
642 | * CALCULATE INTERACTIONS * |
643 | **************************/ |
644 | |
645 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
646 | { |
647 | |
648 | /* Compute parameters for interactions between i and j atoms */ |
649 | qq30 = _mm_mul_ps(iq3,jq0); |
650 | |
651 | /* REACTION-FIELD ELECTROSTATICS */ |
652 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf)); |
653 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
654 | |
655 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
656 | |
657 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
658 | velec = _mm_and_ps(velec,cutoff_mask); |
659 | velec = _mm_andnot_ps(dummy_mask,velec); |
660 | velecsum = _mm_add_ps(velecsum,velec); |
661 | |
662 | fscal = felec; |
663 | |
664 | fscal = _mm_and_ps(fscal,cutoff_mask); |
665 | |
666 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
667 | |
668 | /* Calculate temporary vectorial force */ |
669 | tx = _mm_mul_ps(fscal,dx30); |
670 | ty = _mm_mul_ps(fscal,dy30); |
671 | tz = _mm_mul_ps(fscal,dz30); |
672 | |
673 | /* Update vectorial force */ |
674 | fix3 = _mm_add_ps(fix3,tx); |
675 | fiy3 = _mm_add_ps(fiy3,ty); |
676 | fiz3 = _mm_add_ps(fiz3,tz); |
677 | |
678 | fjx0 = _mm_add_ps(fjx0,tx); |
679 | fjy0 = _mm_add_ps(fjy0,ty); |
680 | fjz0 = _mm_add_ps(fjz0,tz); |
681 | |
682 | } |
683 | |
684 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
685 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
686 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
687 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
688 | |
689 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
690 | |
691 | /* Inner loop uses 149 flops */ |
692 | } |
693 | |
694 | /* End of innermost loop */ |
695 | |
696 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
697 | f+i_coord_offset,fshift+i_shift_offset); |
698 | |
699 | ggid = gid[iidx]; |
700 | /* Update potential energies */ |
701 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
702 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
703 | |
704 | /* Increment number of inner iterations */ |
705 | inneriter += j_index_end - j_index_start; |
706 | |
707 | /* Outer loop uses 26 flops */ |
708 | } |
709 | |
710 | /* Increment number of outer iterations */ |
711 | outeriter += nri; |
712 | |
713 | /* Update outer/inner flops */ |
714 | |
715 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*149)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*26 + inneriter *149; |
716 | } |
717 | /* |
718 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_sse4_1_single |
719 | * Electrostatics interaction: ReactionField |
720 | * VdW interaction: LennardJones |
721 | * Geometry: Water4-Particle |
722 | * Calculate force/pot: Force |
723 | */ |
724 | void |
725 | nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_sse4_1_single |
726 | (t_nblist * gmx_restrict nlist, |
727 | rvec * gmx_restrict xx, |
728 | rvec * gmx_restrict ff, |
729 | t_forcerec * gmx_restrict fr, |
730 | t_mdatoms * gmx_restrict mdatoms, |
731 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
732 | t_nrnb * gmx_restrict nrnb) |
733 | { |
734 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
735 | * just 0 for non-waters. |
736 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
737 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
738 | */ |
739 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
740 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
741 | int jnrA,jnrB,jnrC,jnrD; |
742 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
743 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
744 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
745 | real rcutoff_scalar; |
746 | real *shiftvec,*fshift,*x,*f; |
747 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
748 | real scratch[4*DIM3]; |
749 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
750 | int vdwioffset0; |
751 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
752 | int vdwioffset1; |
753 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
754 | int vdwioffset2; |
755 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
756 | int vdwioffset3; |
757 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
758 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
759 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
760 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
761 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
762 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
763 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
764 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
765 | real *charge; |
766 | int nvdwtype; |
767 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
768 | int *vdwtype; |
769 | real *vdwparam; |
770 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
771 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
772 | __m128 dummy_mask,cutoff_mask; |
773 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
774 | __m128 one = _mm_set1_ps(1.0); |
775 | __m128 two = _mm_set1_ps(2.0); |
776 | x = xx[0]; |
777 | f = ff[0]; |
778 | |
779 | nri = nlist->nri; |
780 | iinr = nlist->iinr; |
781 | jindex = nlist->jindex; |
782 | jjnr = nlist->jjnr; |
783 | shiftidx = nlist->shift; |
784 | gid = nlist->gid; |
785 | shiftvec = fr->shift_vec[0]; |
786 | fshift = fr->fshift[0]; |
787 | facel = _mm_set1_ps(fr->epsfac); |
788 | charge = mdatoms->chargeA; |
789 | krf = _mm_set1_ps(fr->ic->k_rf); |
790 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
791 | crf = _mm_set1_ps(fr->ic->c_rf); |
Value stored to 'crf' is never read | |
792 | nvdwtype = fr->ntype; |
793 | vdwparam = fr->nbfp; |
794 | vdwtype = mdatoms->typeA; |
795 | |
796 | /* Setup water-specific parameters */ |
797 | inr = nlist->iinr[0]; |
798 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
799 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
800 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
801 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
802 | |
803 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
804 | rcutoff_scalar = fr->rcoulomb; |
805 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
806 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
807 | |
808 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
809 | rvdw = _mm_set1_ps(fr->rvdw); |
810 | |
811 | /* Avoid stupid compiler warnings */ |
812 | jnrA = jnrB = jnrC = jnrD = 0; |
813 | j_coord_offsetA = 0; |
814 | j_coord_offsetB = 0; |
815 | j_coord_offsetC = 0; |
816 | j_coord_offsetD = 0; |
817 | |
818 | outeriter = 0; |
819 | inneriter = 0; |
820 | |
821 | for(iidx=0;iidx<4*DIM3;iidx++) |
822 | { |
823 | scratch[iidx] = 0.0; |
824 | } |
825 | |
826 | /* Start outer loop over neighborlists */ |
827 | for(iidx=0; iidx<nri; iidx++) |
828 | { |
829 | /* Load shift vector for this list */ |
830 | i_shift_offset = DIM3*shiftidx[iidx]; |
831 | |
832 | /* Load limits for loop over neighbors */ |
833 | j_index_start = jindex[iidx]; |
834 | j_index_end = jindex[iidx+1]; |
835 | |
836 | /* Get outer coordinate index */ |
837 | inr = iinr[iidx]; |
838 | i_coord_offset = DIM3*inr; |
839 | |
840 | /* Load i particle coords and add shift vector */ |
841 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
842 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
843 | |
844 | fix0 = _mm_setzero_ps(); |
845 | fiy0 = _mm_setzero_ps(); |
846 | fiz0 = _mm_setzero_ps(); |
847 | fix1 = _mm_setzero_ps(); |
848 | fiy1 = _mm_setzero_ps(); |
849 | fiz1 = _mm_setzero_ps(); |
850 | fix2 = _mm_setzero_ps(); |
851 | fiy2 = _mm_setzero_ps(); |
852 | fiz2 = _mm_setzero_ps(); |
853 | fix3 = _mm_setzero_ps(); |
854 | fiy3 = _mm_setzero_ps(); |
855 | fiz3 = _mm_setzero_ps(); |
856 | |
857 | /* Start inner kernel loop */ |
858 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
859 | { |
860 | |
861 | /* Get j neighbor index, and coordinate index */ |
862 | jnrA = jjnr[jidx]; |
863 | jnrB = jjnr[jidx+1]; |
864 | jnrC = jjnr[jidx+2]; |
865 | jnrD = jjnr[jidx+3]; |
866 | j_coord_offsetA = DIM3*jnrA; |
867 | j_coord_offsetB = DIM3*jnrB; |
868 | j_coord_offsetC = DIM3*jnrC; |
869 | j_coord_offsetD = DIM3*jnrD; |
870 | |
871 | /* load j atom coordinates */ |
872 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
873 | x+j_coord_offsetC,x+j_coord_offsetD, |
874 | &jx0,&jy0,&jz0); |
875 | |
876 | /* Calculate displacement vector */ |
877 | dx00 = _mm_sub_ps(ix0,jx0); |
878 | dy00 = _mm_sub_ps(iy0,jy0); |
879 | dz00 = _mm_sub_ps(iz0,jz0); |
880 | dx10 = _mm_sub_ps(ix1,jx0); |
881 | dy10 = _mm_sub_ps(iy1,jy0); |
882 | dz10 = _mm_sub_ps(iz1,jz0); |
883 | dx20 = _mm_sub_ps(ix2,jx0); |
884 | dy20 = _mm_sub_ps(iy2,jy0); |
885 | dz20 = _mm_sub_ps(iz2,jz0); |
886 | dx30 = _mm_sub_ps(ix3,jx0); |
887 | dy30 = _mm_sub_ps(iy3,jy0); |
888 | dz30 = _mm_sub_ps(iz3,jz0); |
889 | |
890 | /* Calculate squared distance and things based on it */ |
891 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
892 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
893 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
894 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
895 | |
896 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
897 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
898 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
899 | |
900 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
901 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
902 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
903 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
904 | |
905 | /* Load parameters for j particles */ |
906 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
907 | charge+jnrC+0,charge+jnrD+0); |
908 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
909 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
910 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
911 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
912 | |
913 | fjx0 = _mm_setzero_ps(); |
914 | fjy0 = _mm_setzero_ps(); |
915 | fjz0 = _mm_setzero_ps(); |
916 | |
917 | /************************** |
918 | * CALCULATE INTERACTIONS * |
919 | **************************/ |
920 | |
921 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
922 | { |
923 | |
924 | /* Compute parameters for interactions between i and j atoms */ |
925 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
926 | vdwparam+vdwioffset0+vdwjidx0B, |
927 | vdwparam+vdwioffset0+vdwjidx0C, |
928 | vdwparam+vdwioffset0+vdwjidx0D, |
929 | &c6_00,&c12_00); |
930 | |
931 | /* LENNARD-JONES DISPERSION/REPULSION */ |
932 | |
933 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
934 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
935 | |
936 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
937 | |
938 | fscal = fvdw; |
939 | |
940 | fscal = _mm_and_ps(fscal,cutoff_mask); |
941 | |
942 | /* Calculate temporary vectorial force */ |
943 | tx = _mm_mul_ps(fscal,dx00); |
944 | ty = _mm_mul_ps(fscal,dy00); |
945 | tz = _mm_mul_ps(fscal,dz00); |
946 | |
947 | /* Update vectorial force */ |
948 | fix0 = _mm_add_ps(fix0,tx); |
949 | fiy0 = _mm_add_ps(fiy0,ty); |
950 | fiz0 = _mm_add_ps(fiz0,tz); |
951 | |
952 | fjx0 = _mm_add_ps(fjx0,tx); |
953 | fjy0 = _mm_add_ps(fjy0,ty); |
954 | fjz0 = _mm_add_ps(fjz0,tz); |
955 | |
956 | } |
957 | |
958 | /************************** |
959 | * CALCULATE INTERACTIONS * |
960 | **************************/ |
961 | |
962 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
963 | { |
964 | |
965 | /* Compute parameters for interactions between i and j atoms */ |
966 | qq10 = _mm_mul_ps(iq1,jq0); |
967 | |
968 | /* REACTION-FIELD ELECTROSTATICS */ |
969 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
970 | |
971 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
972 | |
973 | fscal = felec; |
974 | |
975 | fscal = _mm_and_ps(fscal,cutoff_mask); |
976 | |
977 | /* Calculate temporary vectorial force */ |
978 | tx = _mm_mul_ps(fscal,dx10); |
979 | ty = _mm_mul_ps(fscal,dy10); |
980 | tz = _mm_mul_ps(fscal,dz10); |
981 | |
982 | /* Update vectorial force */ |
983 | fix1 = _mm_add_ps(fix1,tx); |
984 | fiy1 = _mm_add_ps(fiy1,ty); |
985 | fiz1 = _mm_add_ps(fiz1,tz); |
986 | |
987 | fjx0 = _mm_add_ps(fjx0,tx); |
988 | fjy0 = _mm_add_ps(fjy0,ty); |
989 | fjz0 = _mm_add_ps(fjz0,tz); |
990 | |
991 | } |
992 | |
993 | /************************** |
994 | * CALCULATE INTERACTIONS * |
995 | **************************/ |
996 | |
997 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
998 | { |
999 | |
1000 | /* Compute parameters for interactions between i and j atoms */ |
1001 | qq20 = _mm_mul_ps(iq2,jq0); |
1002 | |
1003 | /* REACTION-FIELD ELECTROSTATICS */ |
1004 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1005 | |
1006 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1007 | |
1008 | fscal = felec; |
1009 | |
1010 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1011 | |
1012 | /* Calculate temporary vectorial force */ |
1013 | tx = _mm_mul_ps(fscal,dx20); |
1014 | ty = _mm_mul_ps(fscal,dy20); |
1015 | tz = _mm_mul_ps(fscal,dz20); |
1016 | |
1017 | /* Update vectorial force */ |
1018 | fix2 = _mm_add_ps(fix2,tx); |
1019 | fiy2 = _mm_add_ps(fiy2,ty); |
1020 | fiz2 = _mm_add_ps(fiz2,tz); |
1021 | |
1022 | fjx0 = _mm_add_ps(fjx0,tx); |
1023 | fjy0 = _mm_add_ps(fjy0,ty); |
1024 | fjz0 = _mm_add_ps(fjz0,tz); |
1025 | |
1026 | } |
1027 | |
1028 | /************************** |
1029 | * CALCULATE INTERACTIONS * |
1030 | **************************/ |
1031 | |
1032 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
1033 | { |
1034 | |
1035 | /* Compute parameters for interactions between i and j atoms */ |
1036 | qq30 = _mm_mul_ps(iq3,jq0); |
1037 | |
1038 | /* REACTION-FIELD ELECTROSTATICS */ |
1039 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
1040 | |
1041 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
1042 | |
1043 | fscal = felec; |
1044 | |
1045 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1046 | |
1047 | /* Calculate temporary vectorial force */ |
1048 | tx = _mm_mul_ps(fscal,dx30); |
1049 | ty = _mm_mul_ps(fscal,dy30); |
1050 | tz = _mm_mul_ps(fscal,dz30); |
1051 | |
1052 | /* Update vectorial force */ |
1053 | fix3 = _mm_add_ps(fix3,tx); |
1054 | fiy3 = _mm_add_ps(fiy3,ty); |
1055 | fiz3 = _mm_add_ps(fiz3,tz); |
1056 | |
1057 | fjx0 = _mm_add_ps(fjx0,tx); |
1058 | fjy0 = _mm_add_ps(fjy0,ty); |
1059 | fjz0 = _mm_add_ps(fjz0,tz); |
1060 | |
1061 | } |
1062 | |
1063 | fjptrA = f+j_coord_offsetA; |
1064 | fjptrB = f+j_coord_offsetB; |
1065 | fjptrC = f+j_coord_offsetC; |
1066 | fjptrD = f+j_coord_offsetD; |
1067 | |
1068 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1069 | |
1070 | /* Inner loop uses 120 flops */ |
1071 | } |
1072 | |
1073 | if(jidx<j_index_end) |
1074 | { |
1075 | |
1076 | /* Get j neighbor index, and coordinate index */ |
1077 | jnrlistA = jjnr[jidx]; |
1078 | jnrlistB = jjnr[jidx+1]; |
1079 | jnrlistC = jjnr[jidx+2]; |
1080 | jnrlistD = jjnr[jidx+3]; |
1081 | /* Sign of each element will be negative for non-real atoms. |
1082 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1083 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1084 | */ |
1085 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1086 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1087 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1088 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1089 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1090 | j_coord_offsetA = DIM3*jnrA; |
1091 | j_coord_offsetB = DIM3*jnrB; |
1092 | j_coord_offsetC = DIM3*jnrC; |
1093 | j_coord_offsetD = DIM3*jnrD; |
1094 | |
1095 | /* load j atom coordinates */ |
1096 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1097 | x+j_coord_offsetC,x+j_coord_offsetD, |
1098 | &jx0,&jy0,&jz0); |
1099 | |
1100 | /* Calculate displacement vector */ |
1101 | dx00 = _mm_sub_ps(ix0,jx0); |
1102 | dy00 = _mm_sub_ps(iy0,jy0); |
1103 | dz00 = _mm_sub_ps(iz0,jz0); |
1104 | dx10 = _mm_sub_ps(ix1,jx0); |
1105 | dy10 = _mm_sub_ps(iy1,jy0); |
1106 | dz10 = _mm_sub_ps(iz1,jz0); |
1107 | dx20 = _mm_sub_ps(ix2,jx0); |
1108 | dy20 = _mm_sub_ps(iy2,jy0); |
1109 | dz20 = _mm_sub_ps(iz2,jz0); |
1110 | dx30 = _mm_sub_ps(ix3,jx0); |
1111 | dy30 = _mm_sub_ps(iy3,jy0); |
1112 | dz30 = _mm_sub_ps(iz3,jz0); |
1113 | |
1114 | /* Calculate squared distance and things based on it */ |
1115 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1116 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1117 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1118 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
1119 | |
1120 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1121 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1122 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1123 | |
1124 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
1125 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1126 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1127 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
1128 | |
1129 | /* Load parameters for j particles */ |
1130 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1131 | charge+jnrC+0,charge+jnrD+0); |
1132 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1133 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1134 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1135 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1136 | |
1137 | fjx0 = _mm_setzero_ps(); |
1138 | fjy0 = _mm_setzero_ps(); |
1139 | fjz0 = _mm_setzero_ps(); |
1140 | |
1141 | /************************** |
1142 | * CALCULATE INTERACTIONS * |
1143 | **************************/ |
1144 | |
1145 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1146 | { |
1147 | |
1148 | /* Compute parameters for interactions between i and j atoms */ |
1149 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1150 | vdwparam+vdwioffset0+vdwjidx0B, |
1151 | vdwparam+vdwioffset0+vdwjidx0C, |
1152 | vdwparam+vdwioffset0+vdwjidx0D, |
1153 | &c6_00,&c12_00); |
1154 | |
1155 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1156 | |
1157 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1158 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1159 | |
1160 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1161 | |
1162 | fscal = fvdw; |
1163 | |
1164 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1165 | |
1166 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1167 | |
1168 | /* Calculate temporary vectorial force */ |
1169 | tx = _mm_mul_ps(fscal,dx00); |
1170 | ty = _mm_mul_ps(fscal,dy00); |
1171 | tz = _mm_mul_ps(fscal,dz00); |
1172 | |
1173 | /* Update vectorial force */ |
1174 | fix0 = _mm_add_ps(fix0,tx); |
1175 | fiy0 = _mm_add_ps(fiy0,ty); |
1176 | fiz0 = _mm_add_ps(fiz0,tz); |
1177 | |
1178 | fjx0 = _mm_add_ps(fjx0,tx); |
1179 | fjy0 = _mm_add_ps(fjy0,ty); |
1180 | fjz0 = _mm_add_ps(fjz0,tz); |
1181 | |
1182 | } |
1183 | |
1184 | /************************** |
1185 | * CALCULATE INTERACTIONS * |
1186 | **************************/ |
1187 | |
1188 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1189 | { |
1190 | |
1191 | /* Compute parameters for interactions between i and j atoms */ |
1192 | qq10 = _mm_mul_ps(iq1,jq0); |
1193 | |
1194 | /* REACTION-FIELD ELECTROSTATICS */ |
1195 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1196 | |
1197 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1198 | |
1199 | fscal = felec; |
1200 | |
1201 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1202 | |
1203 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1204 | |
1205 | /* Calculate temporary vectorial force */ |
1206 | tx = _mm_mul_ps(fscal,dx10); |
1207 | ty = _mm_mul_ps(fscal,dy10); |
1208 | tz = _mm_mul_ps(fscal,dz10); |
1209 | |
1210 | /* Update vectorial force */ |
1211 | fix1 = _mm_add_ps(fix1,tx); |
1212 | fiy1 = _mm_add_ps(fiy1,ty); |
1213 | fiz1 = _mm_add_ps(fiz1,tz); |
1214 | |
1215 | fjx0 = _mm_add_ps(fjx0,tx); |
1216 | fjy0 = _mm_add_ps(fjy0,ty); |
1217 | fjz0 = _mm_add_ps(fjz0,tz); |
1218 | |
1219 | } |
1220 | |
1221 | /************************** |
1222 | * CALCULATE INTERACTIONS * |
1223 | **************************/ |
1224 | |
1225 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1226 | { |
1227 | |
1228 | /* Compute parameters for interactions between i and j atoms */ |
1229 | qq20 = _mm_mul_ps(iq2,jq0); |
1230 | |
1231 | /* REACTION-FIELD ELECTROSTATICS */ |
1232 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1233 | |
1234 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1235 | |
1236 | fscal = felec; |
1237 | |
1238 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1239 | |
1240 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1241 | |
1242 | /* Calculate temporary vectorial force */ |
1243 | tx = _mm_mul_ps(fscal,dx20); |
1244 | ty = _mm_mul_ps(fscal,dy20); |
1245 | tz = _mm_mul_ps(fscal,dz20); |
1246 | |
1247 | /* Update vectorial force */ |
1248 | fix2 = _mm_add_ps(fix2,tx); |
1249 | fiy2 = _mm_add_ps(fiy2,ty); |
1250 | fiz2 = _mm_add_ps(fiz2,tz); |
1251 | |
1252 | fjx0 = _mm_add_ps(fjx0,tx); |
1253 | fjy0 = _mm_add_ps(fjy0,ty); |
1254 | fjz0 = _mm_add_ps(fjz0,tz); |
1255 | |
1256 | } |
1257 | |
1258 | /************************** |
1259 | * CALCULATE INTERACTIONS * |
1260 | **************************/ |
1261 | |
1262 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
1263 | { |
1264 | |
1265 | /* Compute parameters for interactions between i and j atoms */ |
1266 | qq30 = _mm_mul_ps(iq3,jq0); |
1267 | |
1268 | /* REACTION-FIELD ELECTROSTATICS */ |
1269 | felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2)); |
1270 | |
1271 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
1272 | |
1273 | fscal = felec; |
1274 | |
1275 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1276 | |
1277 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1278 | |
1279 | /* Calculate temporary vectorial force */ |
1280 | tx = _mm_mul_ps(fscal,dx30); |
1281 | ty = _mm_mul_ps(fscal,dy30); |
1282 | tz = _mm_mul_ps(fscal,dz30); |
1283 | |
1284 | /* Update vectorial force */ |
1285 | fix3 = _mm_add_ps(fix3,tx); |
1286 | fiy3 = _mm_add_ps(fiy3,ty); |
1287 | fiz3 = _mm_add_ps(fiz3,tz); |
1288 | |
1289 | fjx0 = _mm_add_ps(fjx0,tx); |
1290 | fjy0 = _mm_add_ps(fjy0,ty); |
1291 | fjz0 = _mm_add_ps(fjz0,tz); |
1292 | |
1293 | } |
1294 | |
1295 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1296 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1297 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1298 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1299 | |
1300 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1301 | |
1302 | /* Inner loop uses 120 flops */ |
1303 | } |
1304 | |
1305 | /* End of innermost loop */ |
1306 | |
1307 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1308 | f+i_coord_offset,fshift+i_shift_offset); |
1309 | |
1310 | /* Increment number of inner iterations */ |
1311 | inneriter += j_index_end - j_index_start; |
1312 | |
1313 | /* Outer loop uses 24 flops */ |
1314 | } |
1315 | |
1316 | /* Increment number of outer iterations */ |
1317 | outeriter += nri; |
1318 | |
1319 | /* Update outer/inner flops */ |
1320 | |
1321 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*120)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*24 + inneriter *120; |
1322 | } |