File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_VdwNone_GeomP1P1_sse4_1_single.c |
Location: | line 93, column 22 |
Description: | Value stored to 'signbit' during its initialization 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 |
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22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
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26 | * control is crucial - bugs must be traceable. We will be happy to |
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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_ElecRF_VdwNone_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: None |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRF_VdwNone_GeomP1P1_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 vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
88 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
89 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
90 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
91 | real *charge; |
92 | __m128 dummy_mask,cutoff_mask; |
93 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
Value stored to 'signbit' during its initialization is never read | |
94 | __m128 one = _mm_set1_ps(1.0); |
95 | __m128 two = _mm_set1_ps(2.0); |
96 | x = xx[0]; |
97 | f = ff[0]; |
98 | |
99 | nri = nlist->nri; |
100 | iinr = nlist->iinr; |
101 | jindex = nlist->jindex; |
102 | jjnr = nlist->jjnr; |
103 | shiftidx = nlist->shift; |
104 | gid = nlist->gid; |
105 | shiftvec = fr->shift_vec[0]; |
106 | fshift = fr->fshift[0]; |
107 | facel = _mm_set1_ps(fr->epsfac); |
108 | charge = mdatoms->chargeA; |
109 | krf = _mm_set1_ps(fr->ic->k_rf); |
110 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
111 | crf = _mm_set1_ps(fr->ic->c_rf); |
112 | |
113 | /* Avoid stupid compiler warnings */ |
114 | jnrA = jnrB = jnrC = jnrD = 0; |
115 | j_coord_offsetA = 0; |
116 | j_coord_offsetB = 0; |
117 | j_coord_offsetC = 0; |
118 | j_coord_offsetD = 0; |
119 | |
120 | outeriter = 0; |
121 | inneriter = 0; |
122 | |
123 | for(iidx=0;iidx<4*DIM3;iidx++) |
124 | { |
125 | scratch[iidx] = 0.0; |
126 | } |
127 | |
128 | /* Start outer loop over neighborlists */ |
129 | for(iidx=0; iidx<nri; iidx++) |
130 | { |
131 | /* Load shift vector for this list */ |
132 | i_shift_offset = DIM3*shiftidx[iidx]; |
133 | |
134 | /* Load limits for loop over neighbors */ |
135 | j_index_start = jindex[iidx]; |
136 | j_index_end = jindex[iidx+1]; |
137 | |
138 | /* Get outer coordinate index */ |
139 | inr = iinr[iidx]; |
140 | i_coord_offset = DIM3*inr; |
141 | |
142 | /* Load i particle coords and add shift vector */ |
143 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
144 | |
145 | fix0 = _mm_setzero_ps(); |
146 | fiy0 = _mm_setzero_ps(); |
147 | fiz0 = _mm_setzero_ps(); |
148 | |
149 | /* Load parameters for i particles */ |
150 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
151 | |
152 | /* Reset potential sums */ |
153 | velecsum = _mm_setzero_ps(); |
154 | |
155 | /* Start inner kernel loop */ |
156 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
157 | { |
158 | |
159 | /* Get j neighbor index, and coordinate index */ |
160 | jnrA = jjnr[jidx]; |
161 | jnrB = jjnr[jidx+1]; |
162 | jnrC = jjnr[jidx+2]; |
163 | jnrD = jjnr[jidx+3]; |
164 | j_coord_offsetA = DIM3*jnrA; |
165 | j_coord_offsetB = DIM3*jnrB; |
166 | j_coord_offsetC = DIM3*jnrC; |
167 | j_coord_offsetD = DIM3*jnrD; |
168 | |
169 | /* load j atom coordinates */ |
170 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
171 | x+j_coord_offsetC,x+j_coord_offsetD, |
172 | &jx0,&jy0,&jz0); |
173 | |
174 | /* Calculate displacement vector */ |
175 | dx00 = _mm_sub_ps(ix0,jx0); |
176 | dy00 = _mm_sub_ps(iy0,jy0); |
177 | dz00 = _mm_sub_ps(iz0,jz0); |
178 | |
179 | /* Calculate squared distance and things based on it */ |
180 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
181 | |
182 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
183 | |
184 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
185 | |
186 | /* Load parameters for j particles */ |
187 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
188 | charge+jnrC+0,charge+jnrD+0); |
189 | |
190 | /************************** |
191 | * CALCULATE INTERACTIONS * |
192 | **************************/ |
193 | |
194 | /* Compute parameters for interactions between i and j atoms */ |
195 | qq00 = _mm_mul_ps(iq0,jq0); |
196 | |
197 | /* REACTION-FIELD ELECTROSTATICS */ |
198 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
199 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
200 | |
201 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
202 | velecsum = _mm_add_ps(velecsum,velec); |
203 | |
204 | fscal = felec; |
205 | |
206 | /* Calculate temporary vectorial force */ |
207 | tx = _mm_mul_ps(fscal,dx00); |
208 | ty = _mm_mul_ps(fscal,dy00); |
209 | tz = _mm_mul_ps(fscal,dz00); |
210 | |
211 | /* Update vectorial force */ |
212 | fix0 = _mm_add_ps(fix0,tx); |
213 | fiy0 = _mm_add_ps(fiy0,ty); |
214 | fiz0 = _mm_add_ps(fiz0,tz); |
215 | |
216 | fjptrA = f+j_coord_offsetA; |
217 | fjptrB = f+j_coord_offsetB; |
218 | fjptrC = f+j_coord_offsetC; |
219 | fjptrD = f+j_coord_offsetD; |
220 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
221 | |
222 | /* Inner loop uses 32 flops */ |
223 | } |
224 | |
225 | if(jidx<j_index_end) |
226 | { |
227 | |
228 | /* Get j neighbor index, and coordinate index */ |
229 | jnrlistA = jjnr[jidx]; |
230 | jnrlistB = jjnr[jidx+1]; |
231 | jnrlistC = jjnr[jidx+2]; |
232 | jnrlistD = jjnr[jidx+3]; |
233 | /* Sign of each element will be negative for non-real atoms. |
234 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
235 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
236 | */ |
237 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
238 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
239 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
240 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
241 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
242 | j_coord_offsetA = DIM3*jnrA; |
243 | j_coord_offsetB = DIM3*jnrB; |
244 | j_coord_offsetC = DIM3*jnrC; |
245 | j_coord_offsetD = DIM3*jnrD; |
246 | |
247 | /* load j atom coordinates */ |
248 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
249 | x+j_coord_offsetC,x+j_coord_offsetD, |
250 | &jx0,&jy0,&jz0); |
251 | |
252 | /* Calculate displacement vector */ |
253 | dx00 = _mm_sub_ps(ix0,jx0); |
254 | dy00 = _mm_sub_ps(iy0,jy0); |
255 | dz00 = _mm_sub_ps(iz0,jz0); |
256 | |
257 | /* Calculate squared distance and things based on it */ |
258 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
259 | |
260 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
261 | |
262 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
263 | |
264 | /* Load parameters for j particles */ |
265 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
266 | charge+jnrC+0,charge+jnrD+0); |
267 | |
268 | /************************** |
269 | * CALCULATE INTERACTIONS * |
270 | **************************/ |
271 | |
272 | /* Compute parameters for interactions between i and j atoms */ |
273 | qq00 = _mm_mul_ps(iq0,jq0); |
274 | |
275 | /* REACTION-FIELD ELECTROSTATICS */ |
276 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
277 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
278 | |
279 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
280 | velec = _mm_andnot_ps(dummy_mask,velec); |
281 | velecsum = _mm_add_ps(velecsum,velec); |
282 | |
283 | fscal = felec; |
284 | |
285 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
286 | |
287 | /* Calculate temporary vectorial force */ |
288 | tx = _mm_mul_ps(fscal,dx00); |
289 | ty = _mm_mul_ps(fscal,dy00); |
290 | tz = _mm_mul_ps(fscal,dz00); |
291 | |
292 | /* Update vectorial force */ |
293 | fix0 = _mm_add_ps(fix0,tx); |
294 | fiy0 = _mm_add_ps(fiy0,ty); |
295 | fiz0 = _mm_add_ps(fiz0,tz); |
296 | |
297 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
298 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
299 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
300 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
301 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
302 | |
303 | /* Inner loop uses 32 flops */ |
304 | } |
305 | |
306 | /* End of innermost loop */ |
307 | |
308 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
309 | f+i_coord_offset,fshift+i_shift_offset); |
310 | |
311 | ggid = gid[iidx]; |
312 | /* Update potential energies */ |
313 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
314 | |
315 | /* Increment number of inner iterations */ |
316 | inneriter += j_index_end - j_index_start; |
317 | |
318 | /* Outer loop uses 8 flops */ |
319 | } |
320 | |
321 | /* Increment number of outer iterations */ |
322 | outeriter += nri; |
323 | |
324 | /* Update outer/inner flops */ |
325 | |
326 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*32)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*8 + inneriter *32; |
327 | } |
328 | /* |
329 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomP1P1_F_sse4_1_single |
330 | * Electrostatics interaction: ReactionField |
331 | * VdW interaction: None |
332 | * Geometry: Particle-Particle |
333 | * Calculate force/pot: Force |
334 | */ |
335 | void |
336 | nb_kernel_ElecRF_VdwNone_GeomP1P1_F_sse4_1_single |
337 | (t_nblist * gmx_restrict nlist, |
338 | rvec * gmx_restrict xx, |
339 | rvec * gmx_restrict ff, |
340 | t_forcerec * gmx_restrict fr, |
341 | t_mdatoms * gmx_restrict mdatoms, |
342 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
343 | t_nrnb * gmx_restrict nrnb) |
344 | { |
345 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
346 | * just 0 for non-waters. |
347 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
348 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
349 | */ |
350 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
351 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
352 | int jnrA,jnrB,jnrC,jnrD; |
353 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
354 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
355 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
356 | real rcutoff_scalar; |
357 | real *shiftvec,*fshift,*x,*f; |
358 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
359 | real scratch[4*DIM3]; |
360 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
361 | int vdwioffset0; |
362 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
363 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
364 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
365 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
366 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
367 | real *charge; |
368 | __m128 dummy_mask,cutoff_mask; |
369 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
370 | __m128 one = _mm_set1_ps(1.0); |
371 | __m128 two = _mm_set1_ps(2.0); |
372 | x = xx[0]; |
373 | f = ff[0]; |
374 | |
375 | nri = nlist->nri; |
376 | iinr = nlist->iinr; |
377 | jindex = nlist->jindex; |
378 | jjnr = nlist->jjnr; |
379 | shiftidx = nlist->shift; |
380 | gid = nlist->gid; |
381 | shiftvec = fr->shift_vec[0]; |
382 | fshift = fr->fshift[0]; |
383 | facel = _mm_set1_ps(fr->epsfac); |
384 | charge = mdatoms->chargeA; |
385 | krf = _mm_set1_ps(fr->ic->k_rf); |
386 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
387 | crf = _mm_set1_ps(fr->ic->c_rf); |
388 | |
389 | /* Avoid stupid compiler warnings */ |
390 | jnrA = jnrB = jnrC = jnrD = 0; |
391 | j_coord_offsetA = 0; |
392 | j_coord_offsetB = 0; |
393 | j_coord_offsetC = 0; |
394 | j_coord_offsetD = 0; |
395 | |
396 | outeriter = 0; |
397 | inneriter = 0; |
398 | |
399 | for(iidx=0;iidx<4*DIM3;iidx++) |
400 | { |
401 | scratch[iidx] = 0.0; |
402 | } |
403 | |
404 | /* Start outer loop over neighborlists */ |
405 | for(iidx=0; iidx<nri; iidx++) |
406 | { |
407 | /* Load shift vector for this list */ |
408 | i_shift_offset = DIM3*shiftidx[iidx]; |
409 | |
410 | /* Load limits for loop over neighbors */ |
411 | j_index_start = jindex[iidx]; |
412 | j_index_end = jindex[iidx+1]; |
413 | |
414 | /* Get outer coordinate index */ |
415 | inr = iinr[iidx]; |
416 | i_coord_offset = DIM3*inr; |
417 | |
418 | /* Load i particle coords and add shift vector */ |
419 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
420 | |
421 | fix0 = _mm_setzero_ps(); |
422 | fiy0 = _mm_setzero_ps(); |
423 | fiz0 = _mm_setzero_ps(); |
424 | |
425 | /* Load parameters for i particles */ |
426 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
427 | |
428 | /* Start inner kernel loop */ |
429 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
430 | { |
431 | |
432 | /* Get j neighbor index, and coordinate index */ |
433 | jnrA = jjnr[jidx]; |
434 | jnrB = jjnr[jidx+1]; |
435 | jnrC = jjnr[jidx+2]; |
436 | jnrD = jjnr[jidx+3]; |
437 | j_coord_offsetA = DIM3*jnrA; |
438 | j_coord_offsetB = DIM3*jnrB; |
439 | j_coord_offsetC = DIM3*jnrC; |
440 | j_coord_offsetD = DIM3*jnrD; |
441 | |
442 | /* load j atom coordinates */ |
443 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
444 | x+j_coord_offsetC,x+j_coord_offsetD, |
445 | &jx0,&jy0,&jz0); |
446 | |
447 | /* Calculate displacement vector */ |
448 | dx00 = _mm_sub_ps(ix0,jx0); |
449 | dy00 = _mm_sub_ps(iy0,jy0); |
450 | dz00 = _mm_sub_ps(iz0,jz0); |
451 | |
452 | /* Calculate squared distance and things based on it */ |
453 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
454 | |
455 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
456 | |
457 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
458 | |
459 | /* Load parameters for j particles */ |
460 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
461 | charge+jnrC+0,charge+jnrD+0); |
462 | |
463 | /************************** |
464 | * CALCULATE INTERACTIONS * |
465 | **************************/ |
466 | |
467 | /* Compute parameters for interactions between i and j atoms */ |
468 | qq00 = _mm_mul_ps(iq0,jq0); |
469 | |
470 | /* REACTION-FIELD ELECTROSTATICS */ |
471 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
472 | |
473 | fscal = felec; |
474 | |
475 | /* Calculate temporary vectorial force */ |
476 | tx = _mm_mul_ps(fscal,dx00); |
477 | ty = _mm_mul_ps(fscal,dy00); |
478 | tz = _mm_mul_ps(fscal,dz00); |
479 | |
480 | /* Update vectorial force */ |
481 | fix0 = _mm_add_ps(fix0,tx); |
482 | fiy0 = _mm_add_ps(fiy0,ty); |
483 | fiz0 = _mm_add_ps(fiz0,tz); |
484 | |
485 | fjptrA = f+j_coord_offsetA; |
486 | fjptrB = f+j_coord_offsetB; |
487 | fjptrC = f+j_coord_offsetC; |
488 | fjptrD = f+j_coord_offsetD; |
489 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
490 | |
491 | /* Inner loop uses 27 flops */ |
492 | } |
493 | |
494 | if(jidx<j_index_end) |
495 | { |
496 | |
497 | /* Get j neighbor index, and coordinate index */ |
498 | jnrlistA = jjnr[jidx]; |
499 | jnrlistB = jjnr[jidx+1]; |
500 | jnrlistC = jjnr[jidx+2]; |
501 | jnrlistD = jjnr[jidx+3]; |
502 | /* Sign of each element will be negative for non-real atoms. |
503 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
504 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
505 | */ |
506 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
507 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
508 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
509 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
510 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
511 | j_coord_offsetA = DIM3*jnrA; |
512 | j_coord_offsetB = DIM3*jnrB; |
513 | j_coord_offsetC = DIM3*jnrC; |
514 | j_coord_offsetD = DIM3*jnrD; |
515 | |
516 | /* load j atom coordinates */ |
517 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
518 | x+j_coord_offsetC,x+j_coord_offsetD, |
519 | &jx0,&jy0,&jz0); |
520 | |
521 | /* Calculate displacement vector */ |
522 | dx00 = _mm_sub_ps(ix0,jx0); |
523 | dy00 = _mm_sub_ps(iy0,jy0); |
524 | dz00 = _mm_sub_ps(iz0,jz0); |
525 | |
526 | /* Calculate squared distance and things based on it */ |
527 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
528 | |
529 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
530 | |
531 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
532 | |
533 | /* Load parameters for j particles */ |
534 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
535 | charge+jnrC+0,charge+jnrD+0); |
536 | |
537 | /************************** |
538 | * CALCULATE INTERACTIONS * |
539 | **************************/ |
540 | |
541 | /* Compute parameters for interactions between i and j atoms */ |
542 | qq00 = _mm_mul_ps(iq0,jq0); |
543 | |
544 | /* REACTION-FIELD ELECTROSTATICS */ |
545 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
546 | |
547 | fscal = felec; |
548 | |
549 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
550 | |
551 | /* Calculate temporary vectorial force */ |
552 | tx = _mm_mul_ps(fscal,dx00); |
553 | ty = _mm_mul_ps(fscal,dy00); |
554 | tz = _mm_mul_ps(fscal,dz00); |
555 | |
556 | /* Update vectorial force */ |
557 | fix0 = _mm_add_ps(fix0,tx); |
558 | fiy0 = _mm_add_ps(fiy0,ty); |
559 | fiz0 = _mm_add_ps(fiz0,tz); |
560 | |
561 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
562 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
563 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
564 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
565 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
566 | |
567 | /* Inner loop uses 27 flops */ |
568 | } |
569 | |
570 | /* End of innermost loop */ |
571 | |
572 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
573 | f+i_coord_offset,fshift+i_shift_offset); |
574 | |
575 | /* Increment number of inner iterations */ |
576 | inneriter += j_index_end - j_index_start; |
577 | |
578 | /* Outer loop uses 7 flops */ |
579 | } |
580 | |
581 | /* Increment number of outer iterations */ |
582 | outeriter += nri; |
583 | |
584 | /* Update outer/inner flops */ |
585 | |
586 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*27)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*7 + inneriter* 27; |
587 | } |