File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecNone_VdwLJSh_GeomP1P1_sse4_1_single.c |
Location: | line 447, column 5 |
Description: | Value stored to 'j_coord_offsetA' 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 |
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13 | * |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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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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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_ElecNone_VdwLJSh_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: None |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecNone_VdwLJSh_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 | int nvdwtype; |
91 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
92 | int *vdwtype; |
93 | real *vdwparam; |
94 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
95 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
96 | __m128 dummy_mask,cutoff_mask; |
97 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
98 | __m128 one = _mm_set1_ps(1.0); |
99 | __m128 two = _mm_set1_ps(2.0); |
100 | x = xx[0]; |
101 | f = ff[0]; |
102 | |
103 | nri = nlist->nri; |
104 | iinr = nlist->iinr; |
105 | jindex = nlist->jindex; |
106 | jjnr = nlist->jjnr; |
107 | shiftidx = nlist->shift; |
108 | gid = nlist->gid; |
109 | shiftvec = fr->shift_vec[0]; |
110 | fshift = fr->fshift[0]; |
111 | nvdwtype = fr->ntype; |
112 | vdwparam = fr->nbfp; |
113 | vdwtype = mdatoms->typeA; |
114 | |
115 | rcutoff_scalar = fr->rvdw; |
116 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
117 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
118 | |
119 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
120 | rvdw = _mm_set1_ps(fr->rvdw); |
121 | |
122 | /* Avoid stupid compiler warnings */ |
123 | jnrA = jnrB = jnrC = jnrD = 0; |
124 | j_coord_offsetA = 0; |
125 | j_coord_offsetB = 0; |
126 | j_coord_offsetC = 0; |
127 | j_coord_offsetD = 0; |
128 | |
129 | outeriter = 0; |
130 | inneriter = 0; |
131 | |
132 | for(iidx=0;iidx<4*DIM3;iidx++) |
133 | { |
134 | scratch[iidx] = 0.0; |
135 | } |
136 | |
137 | /* Start outer loop over neighborlists */ |
138 | for(iidx=0; iidx<nri; iidx++) |
139 | { |
140 | /* Load shift vector for this list */ |
141 | i_shift_offset = DIM3*shiftidx[iidx]; |
142 | |
143 | /* Load limits for loop over neighbors */ |
144 | j_index_start = jindex[iidx]; |
145 | j_index_end = jindex[iidx+1]; |
146 | |
147 | /* Get outer coordinate index */ |
148 | inr = iinr[iidx]; |
149 | i_coord_offset = DIM3*inr; |
150 | |
151 | /* Load i particle coords and add shift vector */ |
152 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
153 | |
154 | fix0 = _mm_setzero_ps(); |
155 | fiy0 = _mm_setzero_ps(); |
156 | fiz0 = _mm_setzero_ps(); |
157 | |
158 | /* Load parameters for i particles */ |
159 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
160 | |
161 | /* Reset potential sums */ |
162 | vvdwsum = _mm_setzero_ps(); |
163 | |
164 | /* Start inner kernel loop */ |
165 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
166 | { |
167 | |
168 | /* Get j neighbor index, and coordinate index */ |
169 | jnrA = jjnr[jidx]; |
170 | jnrB = jjnr[jidx+1]; |
171 | jnrC = jjnr[jidx+2]; |
172 | jnrD = jjnr[jidx+3]; |
173 | j_coord_offsetA = DIM3*jnrA; |
174 | j_coord_offsetB = DIM3*jnrB; |
175 | j_coord_offsetC = DIM3*jnrC; |
176 | j_coord_offsetD = DIM3*jnrD; |
177 | |
178 | /* load j atom coordinates */ |
179 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
180 | x+j_coord_offsetC,x+j_coord_offsetD, |
181 | &jx0,&jy0,&jz0); |
182 | |
183 | /* Calculate displacement vector */ |
184 | dx00 = _mm_sub_ps(ix0,jx0); |
185 | dy00 = _mm_sub_ps(iy0,jy0); |
186 | dz00 = _mm_sub_ps(iz0,jz0); |
187 | |
188 | /* Calculate squared distance and things based on it */ |
189 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
190 | |
191 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
192 | |
193 | /* Load parameters for j particles */ |
194 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
195 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
196 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
197 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
198 | |
199 | /************************** |
200 | * CALCULATE INTERACTIONS * |
201 | **************************/ |
202 | |
203 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
204 | { |
205 | |
206 | /* Compute parameters for interactions between i and j atoms */ |
207 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
208 | vdwparam+vdwioffset0+vdwjidx0B, |
209 | vdwparam+vdwioffset0+vdwjidx0C, |
210 | vdwparam+vdwioffset0+vdwjidx0D, |
211 | &c6_00,&c12_00); |
212 | |
213 | /* LENNARD-JONES DISPERSION/REPULSION */ |
214 | |
215 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
216 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
217 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
218 | 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) , |
219 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
220 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
221 | |
222 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
223 | |
224 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
225 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
226 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
227 | |
228 | fscal = fvdw; |
229 | |
230 | fscal = _mm_and_ps(fscal,cutoff_mask); |
231 | |
232 | /* Calculate temporary vectorial force */ |
233 | tx = _mm_mul_ps(fscal,dx00); |
234 | ty = _mm_mul_ps(fscal,dy00); |
235 | tz = _mm_mul_ps(fscal,dz00); |
236 | |
237 | /* Update vectorial force */ |
238 | fix0 = _mm_add_ps(fix0,tx); |
239 | fiy0 = _mm_add_ps(fiy0,ty); |
240 | fiz0 = _mm_add_ps(fiz0,tz); |
241 | |
242 | fjptrA = f+j_coord_offsetA; |
243 | fjptrB = f+j_coord_offsetB; |
244 | fjptrC = f+j_coord_offsetC; |
245 | fjptrD = f+j_coord_offsetD; |
246 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
247 | |
248 | } |
249 | |
250 | /* Inner loop uses 41 flops */ |
251 | } |
252 | |
253 | if(jidx<j_index_end) |
254 | { |
255 | |
256 | /* Get j neighbor index, and coordinate index */ |
257 | jnrlistA = jjnr[jidx]; |
258 | jnrlistB = jjnr[jidx+1]; |
259 | jnrlistC = jjnr[jidx+2]; |
260 | jnrlistD = jjnr[jidx+3]; |
261 | /* Sign of each element will be negative for non-real atoms. |
262 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
263 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
264 | */ |
265 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
266 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
267 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
268 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
269 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
270 | j_coord_offsetA = DIM3*jnrA; |
271 | j_coord_offsetB = DIM3*jnrB; |
272 | j_coord_offsetC = DIM3*jnrC; |
273 | j_coord_offsetD = DIM3*jnrD; |
274 | |
275 | /* load j atom coordinates */ |
276 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
277 | x+j_coord_offsetC,x+j_coord_offsetD, |
278 | &jx0,&jy0,&jz0); |
279 | |
280 | /* Calculate displacement vector */ |
281 | dx00 = _mm_sub_ps(ix0,jx0); |
282 | dy00 = _mm_sub_ps(iy0,jy0); |
283 | dz00 = _mm_sub_ps(iz0,jz0); |
284 | |
285 | /* Calculate squared distance and things based on it */ |
286 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
287 | |
288 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
289 | |
290 | /* Load parameters for j particles */ |
291 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
292 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
293 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
294 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
295 | |
296 | /************************** |
297 | * CALCULATE INTERACTIONS * |
298 | **************************/ |
299 | |
300 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
301 | { |
302 | |
303 | /* Compute parameters for interactions between i and j atoms */ |
304 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
305 | vdwparam+vdwioffset0+vdwjidx0B, |
306 | vdwparam+vdwioffset0+vdwjidx0C, |
307 | vdwparam+vdwioffset0+vdwjidx0D, |
308 | &c6_00,&c12_00); |
309 | |
310 | /* LENNARD-JONES DISPERSION/REPULSION */ |
311 | |
312 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
313 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
314 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
315 | 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) , |
316 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
317 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
318 | |
319 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
320 | |
321 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
322 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
323 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
324 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
325 | |
326 | fscal = fvdw; |
327 | |
328 | fscal = _mm_and_ps(fscal,cutoff_mask); |
329 | |
330 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
331 | |
332 | /* Calculate temporary vectorial force */ |
333 | tx = _mm_mul_ps(fscal,dx00); |
334 | ty = _mm_mul_ps(fscal,dy00); |
335 | tz = _mm_mul_ps(fscal,dz00); |
336 | |
337 | /* Update vectorial force */ |
338 | fix0 = _mm_add_ps(fix0,tx); |
339 | fiy0 = _mm_add_ps(fiy0,ty); |
340 | fiz0 = _mm_add_ps(fiz0,tz); |
341 | |
342 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
343 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
344 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
345 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
346 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
347 | |
348 | } |
349 | |
350 | /* Inner loop uses 41 flops */ |
351 | } |
352 | |
353 | /* End of innermost loop */ |
354 | |
355 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
356 | f+i_coord_offset,fshift+i_shift_offset); |
357 | |
358 | ggid = gid[iidx]; |
359 | /* Update potential energies */ |
360 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
361 | |
362 | /* Increment number of inner iterations */ |
363 | inneriter += j_index_end - j_index_start; |
364 | |
365 | /* Outer loop uses 7 flops */ |
366 | } |
367 | |
368 | /* Increment number of outer iterations */ |
369 | outeriter += nri; |
370 | |
371 | /* Update outer/inner flops */ |
372 | |
373 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*41)(nrnb)->n[eNR_NBKERNEL_VDW_VF] += outeriter*7 + inneriter* 41; |
374 | } |
375 | /* |
376 | * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_sse4_1_single |
377 | * Electrostatics interaction: None |
378 | * VdW interaction: LennardJones |
379 | * Geometry: Particle-Particle |
380 | * Calculate force/pot: Force |
381 | */ |
382 | void |
383 | nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_sse4_1_single |
384 | (t_nblist * gmx_restrict nlist, |
385 | rvec * gmx_restrict xx, |
386 | rvec * gmx_restrict ff, |
387 | t_forcerec * gmx_restrict fr, |
388 | t_mdatoms * gmx_restrict mdatoms, |
389 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
390 | t_nrnb * gmx_restrict nrnb) |
391 | { |
392 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
393 | * just 0 for non-waters. |
394 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
395 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
396 | */ |
397 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
398 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
399 | int jnrA,jnrB,jnrC,jnrD; |
400 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
401 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
402 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
403 | real rcutoff_scalar; |
404 | real *shiftvec,*fshift,*x,*f; |
405 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
406 | real scratch[4*DIM3]; |
407 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
408 | int vdwioffset0; |
409 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
410 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
411 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
412 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
413 | int nvdwtype; |
414 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
415 | int *vdwtype; |
416 | real *vdwparam; |
417 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
418 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
419 | __m128 dummy_mask,cutoff_mask; |
420 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
421 | __m128 one = _mm_set1_ps(1.0); |
422 | __m128 two = _mm_set1_ps(2.0); |
423 | x = xx[0]; |
424 | f = ff[0]; |
425 | |
426 | nri = nlist->nri; |
427 | iinr = nlist->iinr; |
428 | jindex = nlist->jindex; |
429 | jjnr = nlist->jjnr; |
430 | shiftidx = nlist->shift; |
431 | gid = nlist->gid; |
432 | shiftvec = fr->shift_vec[0]; |
433 | fshift = fr->fshift[0]; |
434 | nvdwtype = fr->ntype; |
435 | vdwparam = fr->nbfp; |
436 | vdwtype = mdatoms->typeA; |
437 | |
438 | rcutoff_scalar = fr->rvdw; |
439 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
440 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
441 | |
442 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
443 | rvdw = _mm_set1_ps(fr->rvdw); |
444 | |
445 | /* Avoid stupid compiler warnings */ |
446 | jnrA = jnrB = jnrC = jnrD = 0; |
447 | j_coord_offsetA = 0; |
Value stored to 'j_coord_offsetA' is never read | |
448 | j_coord_offsetB = 0; |
449 | j_coord_offsetC = 0; |
450 | j_coord_offsetD = 0; |
451 | |
452 | outeriter = 0; |
453 | inneriter = 0; |
454 | |
455 | for(iidx=0;iidx<4*DIM3;iidx++) |
456 | { |
457 | scratch[iidx] = 0.0; |
458 | } |
459 | |
460 | /* Start outer loop over neighborlists */ |
461 | for(iidx=0; iidx<nri; iidx++) |
462 | { |
463 | /* Load shift vector for this list */ |
464 | i_shift_offset = DIM3*shiftidx[iidx]; |
465 | |
466 | /* Load limits for loop over neighbors */ |
467 | j_index_start = jindex[iidx]; |
468 | j_index_end = jindex[iidx+1]; |
469 | |
470 | /* Get outer coordinate index */ |
471 | inr = iinr[iidx]; |
472 | i_coord_offset = DIM3*inr; |
473 | |
474 | /* Load i particle coords and add shift vector */ |
475 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
476 | |
477 | fix0 = _mm_setzero_ps(); |
478 | fiy0 = _mm_setzero_ps(); |
479 | fiz0 = _mm_setzero_ps(); |
480 | |
481 | /* Load parameters for i particles */ |
482 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
483 | |
484 | /* Start inner kernel loop */ |
485 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
486 | { |
487 | |
488 | /* Get j neighbor index, and coordinate index */ |
489 | jnrA = jjnr[jidx]; |
490 | jnrB = jjnr[jidx+1]; |
491 | jnrC = jjnr[jidx+2]; |
492 | jnrD = jjnr[jidx+3]; |
493 | j_coord_offsetA = DIM3*jnrA; |
494 | j_coord_offsetB = DIM3*jnrB; |
495 | j_coord_offsetC = DIM3*jnrC; |
496 | j_coord_offsetD = DIM3*jnrD; |
497 | |
498 | /* load j atom coordinates */ |
499 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
500 | x+j_coord_offsetC,x+j_coord_offsetD, |
501 | &jx0,&jy0,&jz0); |
502 | |
503 | /* Calculate displacement vector */ |
504 | dx00 = _mm_sub_ps(ix0,jx0); |
505 | dy00 = _mm_sub_ps(iy0,jy0); |
506 | dz00 = _mm_sub_ps(iz0,jz0); |
507 | |
508 | /* Calculate squared distance and things based on it */ |
509 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
510 | |
511 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
512 | |
513 | /* Load parameters for j particles */ |
514 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
515 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
516 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
517 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
518 | |
519 | /************************** |
520 | * CALCULATE INTERACTIONS * |
521 | **************************/ |
522 | |
523 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
524 | { |
525 | |
526 | /* Compute parameters for interactions between i and j atoms */ |
527 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
528 | vdwparam+vdwioffset0+vdwjidx0B, |
529 | vdwparam+vdwioffset0+vdwjidx0C, |
530 | vdwparam+vdwioffset0+vdwjidx0D, |
531 | &c6_00,&c12_00); |
532 | |
533 | /* LENNARD-JONES DISPERSION/REPULSION */ |
534 | |
535 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
536 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
537 | |
538 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
539 | |
540 | fscal = fvdw; |
541 | |
542 | fscal = _mm_and_ps(fscal,cutoff_mask); |
543 | |
544 | /* Calculate temporary vectorial force */ |
545 | tx = _mm_mul_ps(fscal,dx00); |
546 | ty = _mm_mul_ps(fscal,dy00); |
547 | tz = _mm_mul_ps(fscal,dz00); |
548 | |
549 | /* Update vectorial force */ |
550 | fix0 = _mm_add_ps(fix0,tx); |
551 | fiy0 = _mm_add_ps(fiy0,ty); |
552 | fiz0 = _mm_add_ps(fiz0,tz); |
553 | |
554 | fjptrA = f+j_coord_offsetA; |
555 | fjptrB = f+j_coord_offsetB; |
556 | fjptrC = f+j_coord_offsetC; |
557 | fjptrD = f+j_coord_offsetD; |
558 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
559 | |
560 | } |
561 | |
562 | /* Inner loop uses 30 flops */ |
563 | } |
564 | |
565 | if(jidx<j_index_end) |
566 | { |
567 | |
568 | /* Get j neighbor index, and coordinate index */ |
569 | jnrlistA = jjnr[jidx]; |
570 | jnrlistB = jjnr[jidx+1]; |
571 | jnrlistC = jjnr[jidx+2]; |
572 | jnrlistD = jjnr[jidx+3]; |
573 | /* Sign of each element will be negative for non-real atoms. |
574 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
575 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
576 | */ |
577 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
578 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
579 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
580 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
581 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
582 | j_coord_offsetA = DIM3*jnrA; |
583 | j_coord_offsetB = DIM3*jnrB; |
584 | j_coord_offsetC = DIM3*jnrC; |
585 | j_coord_offsetD = DIM3*jnrD; |
586 | |
587 | /* load j atom coordinates */ |
588 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
589 | x+j_coord_offsetC,x+j_coord_offsetD, |
590 | &jx0,&jy0,&jz0); |
591 | |
592 | /* Calculate displacement vector */ |
593 | dx00 = _mm_sub_ps(ix0,jx0); |
594 | dy00 = _mm_sub_ps(iy0,jy0); |
595 | dz00 = _mm_sub_ps(iz0,jz0); |
596 | |
597 | /* Calculate squared distance and things based on it */ |
598 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
599 | |
600 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
601 | |
602 | /* Load parameters for j particles */ |
603 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
604 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
605 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
606 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
607 | |
608 | /************************** |
609 | * CALCULATE INTERACTIONS * |
610 | **************************/ |
611 | |
612 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
613 | { |
614 | |
615 | /* Compute parameters for interactions between i and j atoms */ |
616 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
617 | vdwparam+vdwioffset0+vdwjidx0B, |
618 | vdwparam+vdwioffset0+vdwjidx0C, |
619 | vdwparam+vdwioffset0+vdwjidx0D, |
620 | &c6_00,&c12_00); |
621 | |
622 | /* LENNARD-JONES DISPERSION/REPULSION */ |
623 | |
624 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
625 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
626 | |
627 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
628 | |
629 | fscal = fvdw; |
630 | |
631 | fscal = _mm_and_ps(fscal,cutoff_mask); |
632 | |
633 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
634 | |
635 | /* Calculate temporary vectorial force */ |
636 | tx = _mm_mul_ps(fscal,dx00); |
637 | ty = _mm_mul_ps(fscal,dy00); |
638 | tz = _mm_mul_ps(fscal,dz00); |
639 | |
640 | /* Update vectorial force */ |
641 | fix0 = _mm_add_ps(fix0,tx); |
642 | fiy0 = _mm_add_ps(fiy0,ty); |
643 | fiz0 = _mm_add_ps(fiz0,tz); |
644 | |
645 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
646 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
647 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
648 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
649 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
650 | |
651 | } |
652 | |
653 | /* Inner loop uses 30 flops */ |
654 | } |
655 | |
656 | /* End of innermost loop */ |
657 | |
658 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
659 | f+i_coord_offset,fshift+i_shift_offset); |
660 | |
661 | /* Increment number of inner iterations */ |
662 | inneriter += j_index_end - j_index_start; |
663 | |
664 | /* Outer loop uses 6 flops */ |
665 | } |
666 | |
667 | /* Increment number of outer iterations */ |
668 | outeriter += nri; |
669 | |
670 | /* Update outer/inner flops */ |
671 | |
672 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30)(nrnb)->n[eNR_NBKERNEL_VDW_F] += outeriter*6 + inneriter*30; |
673 | } |