File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_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, |
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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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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 |
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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_ElecRFCut_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_ElecRFCut_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 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
114 | rcutoff_scalar = fr->rcoulomb; |
115 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
116 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
117 | |
118 | /* Avoid stupid compiler warnings */ |
119 | jnrA = jnrB = jnrC = jnrD = 0; |
120 | j_coord_offsetA = 0; |
121 | j_coord_offsetB = 0; |
122 | j_coord_offsetC = 0; |
123 | j_coord_offsetD = 0; |
124 | |
125 | outeriter = 0; |
126 | inneriter = 0; |
127 | |
128 | for(iidx=0;iidx<4*DIM3;iidx++) |
129 | { |
130 | scratch[iidx] = 0.0; |
131 | } |
132 | |
133 | /* Start outer loop over neighborlists */ |
134 | for(iidx=0; iidx<nri; iidx++) |
135 | { |
136 | /* Load shift vector for this list */ |
137 | i_shift_offset = DIM3*shiftidx[iidx]; |
138 | |
139 | /* Load limits for loop over neighbors */ |
140 | j_index_start = jindex[iidx]; |
141 | j_index_end = jindex[iidx+1]; |
142 | |
143 | /* Get outer coordinate index */ |
144 | inr = iinr[iidx]; |
145 | i_coord_offset = DIM3*inr; |
146 | |
147 | /* Load i particle coords and add shift vector */ |
148 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
149 | |
150 | fix0 = _mm_setzero_ps(); |
151 | fiy0 = _mm_setzero_ps(); |
152 | fiz0 = _mm_setzero_ps(); |
153 | |
154 | /* Load parameters for i particles */ |
155 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
156 | |
157 | /* Reset potential sums */ |
158 | velecsum = _mm_setzero_ps(); |
159 | |
160 | /* Start inner kernel loop */ |
161 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
162 | { |
163 | |
164 | /* Get j neighbor index, and coordinate index */ |
165 | jnrA = jjnr[jidx]; |
166 | jnrB = jjnr[jidx+1]; |
167 | jnrC = jjnr[jidx+2]; |
168 | jnrD = jjnr[jidx+3]; |
169 | j_coord_offsetA = DIM3*jnrA; |
170 | j_coord_offsetB = DIM3*jnrB; |
171 | j_coord_offsetC = DIM3*jnrC; |
172 | j_coord_offsetD = DIM3*jnrD; |
173 | |
174 | /* load j atom coordinates */ |
175 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
176 | x+j_coord_offsetC,x+j_coord_offsetD, |
177 | &jx0,&jy0,&jz0); |
178 | |
179 | /* Calculate displacement vector */ |
180 | dx00 = _mm_sub_ps(ix0,jx0); |
181 | dy00 = _mm_sub_ps(iy0,jy0); |
182 | dz00 = _mm_sub_ps(iz0,jz0); |
183 | |
184 | /* Calculate squared distance and things based on it */ |
185 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
186 | |
187 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
188 | |
189 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
190 | |
191 | /* Load parameters for j particles */ |
192 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
193 | charge+jnrC+0,charge+jnrD+0); |
194 | |
195 | /************************** |
196 | * CALCULATE INTERACTIONS * |
197 | **************************/ |
198 | |
199 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
200 | { |
201 | |
202 | /* Compute parameters for interactions between i and j atoms */ |
203 | qq00 = _mm_mul_ps(iq0,jq0); |
204 | |
205 | /* REACTION-FIELD ELECTROSTATICS */ |
206 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
207 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
208 | |
209 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
210 | |
211 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
212 | velec = _mm_and_ps(velec,cutoff_mask); |
213 | velecsum = _mm_add_ps(velecsum,velec); |
214 | |
215 | fscal = felec; |
216 | |
217 | fscal = _mm_and_ps(fscal,cutoff_mask); |
218 | |
219 | /* Calculate temporary vectorial force */ |
220 | tx = _mm_mul_ps(fscal,dx00); |
221 | ty = _mm_mul_ps(fscal,dy00); |
222 | tz = _mm_mul_ps(fscal,dz00); |
223 | |
224 | /* Update vectorial force */ |
225 | fix0 = _mm_add_ps(fix0,tx); |
226 | fiy0 = _mm_add_ps(fiy0,ty); |
227 | fiz0 = _mm_add_ps(fiz0,tz); |
228 | |
229 | fjptrA = f+j_coord_offsetA; |
230 | fjptrB = f+j_coord_offsetB; |
231 | fjptrC = f+j_coord_offsetC; |
232 | fjptrD = f+j_coord_offsetD; |
233 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
234 | |
235 | } |
236 | |
237 | /* Inner loop uses 36 flops */ |
238 | } |
239 | |
240 | if(jidx<j_index_end) |
241 | { |
242 | |
243 | /* Get j neighbor index, and coordinate index */ |
244 | jnrlistA = jjnr[jidx]; |
245 | jnrlistB = jjnr[jidx+1]; |
246 | jnrlistC = jjnr[jidx+2]; |
247 | jnrlistD = jjnr[jidx+3]; |
248 | /* Sign of each element will be negative for non-real atoms. |
249 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
250 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
251 | */ |
252 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
253 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
254 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
255 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
256 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
257 | j_coord_offsetA = DIM3*jnrA; |
258 | j_coord_offsetB = DIM3*jnrB; |
259 | j_coord_offsetC = DIM3*jnrC; |
260 | j_coord_offsetD = DIM3*jnrD; |
261 | |
262 | /* load j atom coordinates */ |
263 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
264 | x+j_coord_offsetC,x+j_coord_offsetD, |
265 | &jx0,&jy0,&jz0); |
266 | |
267 | /* Calculate displacement vector */ |
268 | dx00 = _mm_sub_ps(ix0,jx0); |
269 | dy00 = _mm_sub_ps(iy0,jy0); |
270 | dz00 = _mm_sub_ps(iz0,jz0); |
271 | |
272 | /* Calculate squared distance and things based on it */ |
273 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
274 | |
275 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
276 | |
277 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
278 | |
279 | /* Load parameters for j particles */ |
280 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
281 | charge+jnrC+0,charge+jnrD+0); |
282 | |
283 | /************************** |
284 | * CALCULATE INTERACTIONS * |
285 | **************************/ |
286 | |
287 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
288 | { |
289 | |
290 | /* Compute parameters for interactions between i and j atoms */ |
291 | qq00 = _mm_mul_ps(iq0,jq0); |
292 | |
293 | /* REACTION-FIELD ELECTROSTATICS */ |
294 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
295 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
296 | |
297 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
298 | |
299 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
300 | velec = _mm_and_ps(velec,cutoff_mask); |
301 | velec = _mm_andnot_ps(dummy_mask,velec); |
302 | velecsum = _mm_add_ps(velecsum,velec); |
303 | |
304 | fscal = felec; |
305 | |
306 | fscal = _mm_and_ps(fscal,cutoff_mask); |
307 | |
308 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
309 | |
310 | /* Calculate temporary vectorial force */ |
311 | tx = _mm_mul_ps(fscal,dx00); |
312 | ty = _mm_mul_ps(fscal,dy00); |
313 | tz = _mm_mul_ps(fscal,dz00); |
314 | |
315 | /* Update vectorial force */ |
316 | fix0 = _mm_add_ps(fix0,tx); |
317 | fiy0 = _mm_add_ps(fiy0,ty); |
318 | fiz0 = _mm_add_ps(fiz0,tz); |
319 | |
320 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
321 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
322 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
323 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
324 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
325 | |
326 | } |
327 | |
328 | /* Inner loop uses 36 flops */ |
329 | } |
330 | |
331 | /* End of innermost loop */ |
332 | |
333 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
334 | f+i_coord_offset,fshift+i_shift_offset); |
335 | |
336 | ggid = gid[iidx]; |
337 | /* Update potential energies */ |
338 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
339 | |
340 | /* Increment number of inner iterations */ |
341 | inneriter += j_index_end - j_index_start; |
342 | |
343 | /* Outer loop uses 8 flops */ |
344 | } |
345 | |
346 | /* Increment number of outer iterations */ |
347 | outeriter += nri; |
348 | |
349 | /* Update outer/inner flops */ |
350 | |
351 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*36)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*8 + inneriter *36; |
352 | } |
353 | /* |
354 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_sse4_1_single |
355 | * Electrostatics interaction: ReactionField |
356 | * VdW interaction: None |
357 | * Geometry: Particle-Particle |
358 | * Calculate force/pot: Force |
359 | */ |
360 | void |
361 | nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_sse4_1_single |
362 | (t_nblist * gmx_restrict nlist, |
363 | rvec * gmx_restrict xx, |
364 | rvec * gmx_restrict ff, |
365 | t_forcerec * gmx_restrict fr, |
366 | t_mdatoms * gmx_restrict mdatoms, |
367 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
368 | t_nrnb * gmx_restrict nrnb) |
369 | { |
370 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
371 | * just 0 for non-waters. |
372 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
373 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
374 | */ |
375 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
376 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
377 | int jnrA,jnrB,jnrC,jnrD; |
378 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
379 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
380 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
381 | real rcutoff_scalar; |
382 | real *shiftvec,*fshift,*x,*f; |
383 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
384 | real scratch[4*DIM3]; |
385 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
386 | int vdwioffset0; |
387 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
388 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
389 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
390 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
391 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
392 | real *charge; |
393 | __m128 dummy_mask,cutoff_mask; |
394 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
395 | __m128 one = _mm_set1_ps(1.0); |
396 | __m128 two = _mm_set1_ps(2.0); |
397 | x = xx[0]; |
398 | f = ff[0]; |
399 | |
400 | nri = nlist->nri; |
401 | iinr = nlist->iinr; |
402 | jindex = nlist->jindex; |
403 | jjnr = nlist->jjnr; |
404 | shiftidx = nlist->shift; |
405 | gid = nlist->gid; |
406 | shiftvec = fr->shift_vec[0]; |
407 | fshift = fr->fshift[0]; |
408 | facel = _mm_set1_ps(fr->epsfac); |
409 | charge = mdatoms->chargeA; |
410 | krf = _mm_set1_ps(fr->ic->k_rf); |
411 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
412 | crf = _mm_set1_ps(fr->ic->c_rf); |
413 | |
414 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
415 | rcutoff_scalar = fr->rcoulomb; |
416 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
417 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
418 | |
419 | /* Avoid stupid compiler warnings */ |
420 | jnrA = jnrB = jnrC = jnrD = 0; |
421 | j_coord_offsetA = 0; |
422 | j_coord_offsetB = 0; |
423 | j_coord_offsetC = 0; |
424 | j_coord_offsetD = 0; |
425 | |
426 | outeriter = 0; |
427 | inneriter = 0; |
428 | |
429 | for(iidx=0;iidx<4*DIM3;iidx++) |
430 | { |
431 | scratch[iidx] = 0.0; |
432 | } |
433 | |
434 | /* Start outer loop over neighborlists */ |
435 | for(iidx=0; iidx<nri; iidx++) |
436 | { |
437 | /* Load shift vector for this list */ |
438 | i_shift_offset = DIM3*shiftidx[iidx]; |
439 | |
440 | /* Load limits for loop over neighbors */ |
441 | j_index_start = jindex[iidx]; |
442 | j_index_end = jindex[iidx+1]; |
443 | |
444 | /* Get outer coordinate index */ |
445 | inr = iinr[iidx]; |
446 | i_coord_offset = DIM3*inr; |
447 | |
448 | /* Load i particle coords and add shift vector */ |
449 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
450 | |
451 | fix0 = _mm_setzero_ps(); |
452 | fiy0 = _mm_setzero_ps(); |
453 | fiz0 = _mm_setzero_ps(); |
454 | |
455 | /* Load parameters for i particles */ |
456 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
457 | |
458 | /* Start inner kernel loop */ |
459 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
460 | { |
461 | |
462 | /* Get j neighbor index, and coordinate index */ |
463 | jnrA = jjnr[jidx]; |
464 | jnrB = jjnr[jidx+1]; |
465 | jnrC = jjnr[jidx+2]; |
466 | jnrD = jjnr[jidx+3]; |
467 | j_coord_offsetA = DIM3*jnrA; |
468 | j_coord_offsetB = DIM3*jnrB; |
469 | j_coord_offsetC = DIM3*jnrC; |
470 | j_coord_offsetD = DIM3*jnrD; |
471 | |
472 | /* load j atom coordinates */ |
473 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
474 | x+j_coord_offsetC,x+j_coord_offsetD, |
475 | &jx0,&jy0,&jz0); |
476 | |
477 | /* Calculate displacement vector */ |
478 | dx00 = _mm_sub_ps(ix0,jx0); |
479 | dy00 = _mm_sub_ps(iy0,jy0); |
480 | dz00 = _mm_sub_ps(iz0,jz0); |
481 | |
482 | /* Calculate squared distance and things based on it */ |
483 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
484 | |
485 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
486 | |
487 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
488 | |
489 | /* Load parameters for j particles */ |
490 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
491 | charge+jnrC+0,charge+jnrD+0); |
492 | |
493 | /************************** |
494 | * CALCULATE INTERACTIONS * |
495 | **************************/ |
496 | |
497 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
498 | { |
499 | |
500 | /* Compute parameters for interactions between i and j atoms */ |
501 | qq00 = _mm_mul_ps(iq0,jq0); |
502 | |
503 | /* REACTION-FIELD ELECTROSTATICS */ |
504 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
505 | |
506 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
507 | |
508 | fscal = felec; |
509 | |
510 | fscal = _mm_and_ps(fscal,cutoff_mask); |
511 | |
512 | /* Calculate temporary vectorial force */ |
513 | tx = _mm_mul_ps(fscal,dx00); |
514 | ty = _mm_mul_ps(fscal,dy00); |
515 | tz = _mm_mul_ps(fscal,dz00); |
516 | |
517 | /* Update vectorial force */ |
518 | fix0 = _mm_add_ps(fix0,tx); |
519 | fiy0 = _mm_add_ps(fiy0,ty); |
520 | fiz0 = _mm_add_ps(fiz0,tz); |
521 | |
522 | fjptrA = f+j_coord_offsetA; |
523 | fjptrB = f+j_coord_offsetB; |
524 | fjptrC = f+j_coord_offsetC; |
525 | fjptrD = f+j_coord_offsetD; |
526 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
527 | |
528 | } |
529 | |
530 | /* Inner loop uses 30 flops */ |
531 | } |
532 | |
533 | if(jidx<j_index_end) |
534 | { |
535 | |
536 | /* Get j neighbor index, and coordinate index */ |
537 | jnrlistA = jjnr[jidx]; |
538 | jnrlistB = jjnr[jidx+1]; |
539 | jnrlistC = jjnr[jidx+2]; |
540 | jnrlistD = jjnr[jidx+3]; |
541 | /* Sign of each element will be negative for non-real atoms. |
542 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
543 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
544 | */ |
545 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
546 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
547 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
548 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
549 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
550 | j_coord_offsetA = DIM3*jnrA; |
551 | j_coord_offsetB = DIM3*jnrB; |
552 | j_coord_offsetC = DIM3*jnrC; |
553 | j_coord_offsetD = DIM3*jnrD; |
554 | |
555 | /* load j atom coordinates */ |
556 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
557 | x+j_coord_offsetC,x+j_coord_offsetD, |
558 | &jx0,&jy0,&jz0); |
559 | |
560 | /* Calculate displacement vector */ |
561 | dx00 = _mm_sub_ps(ix0,jx0); |
562 | dy00 = _mm_sub_ps(iy0,jy0); |
563 | dz00 = _mm_sub_ps(iz0,jz0); |
564 | |
565 | /* Calculate squared distance and things based on it */ |
566 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
567 | |
568 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
569 | |
570 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
571 | |
572 | /* Load parameters for j particles */ |
573 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
574 | charge+jnrC+0,charge+jnrD+0); |
575 | |
576 | /************************** |
577 | * CALCULATE INTERACTIONS * |
578 | **************************/ |
579 | |
580 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
581 | { |
582 | |
583 | /* Compute parameters for interactions between i and j atoms */ |
584 | qq00 = _mm_mul_ps(iq0,jq0); |
585 | |
586 | /* REACTION-FIELD ELECTROSTATICS */ |
587 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
588 | |
589 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
590 | |
591 | fscal = felec; |
592 | |
593 | fscal = _mm_and_ps(fscal,cutoff_mask); |
594 | |
595 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
596 | |
597 | /* Calculate temporary vectorial force */ |
598 | tx = _mm_mul_ps(fscal,dx00); |
599 | ty = _mm_mul_ps(fscal,dy00); |
600 | tz = _mm_mul_ps(fscal,dz00); |
601 | |
602 | /* Update vectorial force */ |
603 | fix0 = _mm_add_ps(fix0,tx); |
604 | fiy0 = _mm_add_ps(fiy0,ty); |
605 | fiz0 = _mm_add_ps(fiz0,tz); |
606 | |
607 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
608 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
609 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
610 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
611 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
612 | |
613 | } |
614 | |
615 | /* Inner loop uses 30 flops */ |
616 | } |
617 | |
618 | /* End of innermost loop */ |
619 | |
620 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
621 | f+i_coord_offset,fshift+i_shift_offset); |
622 | |
623 | /* Increment number of inner iterations */ |
624 | inneriter += j_index_end - j_index_start; |
625 | |
626 | /* Outer loop uses 7 flops */ |
627 | } |
628 | |
629 | /* Increment number of outer iterations */ |
630 | outeriter += nri; |
631 | |
632 | /* Update outer/inner flops */ |
633 | |
634 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*30)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*7 + inneriter* 30; |
635 | } |