File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCSTab_VdwNone_GeomP1P1_sse4_1_single.c |
Location: | line 98, column 22 |
Description: | Value stored to 'one' 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 | * |
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_ElecCSTab_VdwNone_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: CubicSplineTable |
55 | * VdW interaction: None |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCSTab_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 | __m128i vfitab; |
93 | __m128i ifour = _mm_set1_epi32(4); |
94 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
95 | real *vftab; |
96 | __m128 dummy_mask,cutoff_mask; |
97 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
98 | __m128 one = _mm_set1_ps(1.0); |
Value stored to 'one' during its initialization is never read | |
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 | facel = _mm_set1_ps(fr->epsfac); |
112 | charge = mdatoms->chargeA; |
113 | |
114 | vftab = kernel_data->table_elec->data; |
115 | vftabscale = _mm_set1_ps(kernel_data->table_elec->scale); |
116 | |
117 | /* Avoid stupid compiler warnings */ |
118 | jnrA = jnrB = jnrC = jnrD = 0; |
119 | j_coord_offsetA = 0; |
120 | j_coord_offsetB = 0; |
121 | j_coord_offsetC = 0; |
122 | j_coord_offsetD = 0; |
123 | |
124 | outeriter = 0; |
125 | inneriter = 0; |
126 | |
127 | for(iidx=0;iidx<4*DIM3;iidx++) |
128 | { |
129 | scratch[iidx] = 0.0; |
130 | } |
131 | |
132 | /* Start outer loop over neighborlists */ |
133 | for(iidx=0; iidx<nri; iidx++) |
134 | { |
135 | /* Load shift vector for this list */ |
136 | i_shift_offset = DIM3*shiftidx[iidx]; |
137 | |
138 | /* Load limits for loop over neighbors */ |
139 | j_index_start = jindex[iidx]; |
140 | j_index_end = jindex[iidx+1]; |
141 | |
142 | /* Get outer coordinate index */ |
143 | inr = iinr[iidx]; |
144 | i_coord_offset = DIM3*inr; |
145 | |
146 | /* Load i particle coords and add shift vector */ |
147 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
148 | |
149 | fix0 = _mm_setzero_ps(); |
150 | fiy0 = _mm_setzero_ps(); |
151 | fiz0 = _mm_setzero_ps(); |
152 | |
153 | /* Load parameters for i particles */ |
154 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
155 | |
156 | /* Reset potential sums */ |
157 | velecsum = _mm_setzero_ps(); |
158 | |
159 | /* Start inner kernel loop */ |
160 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
161 | { |
162 | |
163 | /* Get j neighbor index, and coordinate index */ |
164 | jnrA = jjnr[jidx]; |
165 | jnrB = jjnr[jidx+1]; |
166 | jnrC = jjnr[jidx+2]; |
167 | jnrD = jjnr[jidx+3]; |
168 | j_coord_offsetA = DIM3*jnrA; |
169 | j_coord_offsetB = DIM3*jnrB; |
170 | j_coord_offsetC = DIM3*jnrC; |
171 | j_coord_offsetD = DIM3*jnrD; |
172 | |
173 | /* load j atom coordinates */ |
174 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
175 | x+j_coord_offsetC,x+j_coord_offsetD, |
176 | &jx0,&jy0,&jz0); |
177 | |
178 | /* Calculate displacement vector */ |
179 | dx00 = _mm_sub_ps(ix0,jx0); |
180 | dy00 = _mm_sub_ps(iy0,jy0); |
181 | dz00 = _mm_sub_ps(iz0,jz0); |
182 | |
183 | /* Calculate squared distance and things based on it */ |
184 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
185 | |
186 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
187 | |
188 | /* Load parameters for j particles */ |
189 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
190 | charge+jnrC+0,charge+jnrD+0); |
191 | |
192 | /************************** |
193 | * CALCULATE INTERACTIONS * |
194 | **************************/ |
195 | |
196 | r00 = _mm_mul_ps(rsq00,rinv00); |
197 | |
198 | /* Compute parameters for interactions between i and j atoms */ |
199 | qq00 = _mm_mul_ps(iq0,jq0); |
200 | |
201 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
202 | rt = _mm_mul_ps(r00,vftabscale); |
203 | vfitab = _mm_cvttps_epi32(rt); |
204 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
205 | vfitab = _mm_slli_epi32(vfitab,2); |
206 | |
207 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
208 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
209 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
210 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
211 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
212 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
213 | Heps = _mm_mul_ps(vfeps,H); |
214 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
215 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
216 | velec = _mm_mul_ps(qq00,VV); |
217 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
218 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
219 | |
220 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
221 | velecsum = _mm_add_ps(velecsum,velec); |
222 | |
223 | fscal = felec; |
224 | |
225 | /* Calculate temporary vectorial force */ |
226 | tx = _mm_mul_ps(fscal,dx00); |
227 | ty = _mm_mul_ps(fscal,dy00); |
228 | tz = _mm_mul_ps(fscal,dz00); |
229 | |
230 | /* Update vectorial force */ |
231 | fix0 = _mm_add_ps(fix0,tx); |
232 | fiy0 = _mm_add_ps(fiy0,ty); |
233 | fiz0 = _mm_add_ps(fiz0,tz); |
234 | |
235 | fjptrA = f+j_coord_offsetA; |
236 | fjptrB = f+j_coord_offsetB; |
237 | fjptrC = f+j_coord_offsetC; |
238 | fjptrD = f+j_coord_offsetD; |
239 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
240 | |
241 | /* Inner loop uses 43 flops */ |
242 | } |
243 | |
244 | if(jidx<j_index_end) |
245 | { |
246 | |
247 | /* Get j neighbor index, and coordinate index */ |
248 | jnrlistA = jjnr[jidx]; |
249 | jnrlistB = jjnr[jidx+1]; |
250 | jnrlistC = jjnr[jidx+2]; |
251 | jnrlistD = jjnr[jidx+3]; |
252 | /* Sign of each element will be negative for non-real atoms. |
253 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
254 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
255 | */ |
256 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
257 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
258 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
259 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
260 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
261 | j_coord_offsetA = DIM3*jnrA; |
262 | j_coord_offsetB = DIM3*jnrB; |
263 | j_coord_offsetC = DIM3*jnrC; |
264 | j_coord_offsetD = DIM3*jnrD; |
265 | |
266 | /* load j atom coordinates */ |
267 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
268 | x+j_coord_offsetC,x+j_coord_offsetD, |
269 | &jx0,&jy0,&jz0); |
270 | |
271 | /* Calculate displacement vector */ |
272 | dx00 = _mm_sub_ps(ix0,jx0); |
273 | dy00 = _mm_sub_ps(iy0,jy0); |
274 | dz00 = _mm_sub_ps(iz0,jz0); |
275 | |
276 | /* Calculate squared distance and things based on it */ |
277 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
278 | |
279 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
280 | |
281 | /* Load parameters for j particles */ |
282 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
283 | charge+jnrC+0,charge+jnrD+0); |
284 | |
285 | /************************** |
286 | * CALCULATE INTERACTIONS * |
287 | **************************/ |
288 | |
289 | r00 = _mm_mul_ps(rsq00,rinv00); |
290 | r00 = _mm_andnot_ps(dummy_mask,r00); |
291 | |
292 | /* Compute parameters for interactions between i and j atoms */ |
293 | qq00 = _mm_mul_ps(iq0,jq0); |
294 | |
295 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
296 | rt = _mm_mul_ps(r00,vftabscale); |
297 | vfitab = _mm_cvttps_epi32(rt); |
298 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
299 | vfitab = _mm_slli_epi32(vfitab,2); |
300 | |
301 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
302 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
303 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
304 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
305 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
306 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
307 | Heps = _mm_mul_ps(vfeps,H); |
308 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
309 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
310 | velec = _mm_mul_ps(qq00,VV); |
311 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
312 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
313 | |
314 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
315 | velec = _mm_andnot_ps(dummy_mask,velec); |
316 | velecsum = _mm_add_ps(velecsum,velec); |
317 | |
318 | fscal = felec; |
319 | |
320 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
321 | |
322 | /* Calculate temporary vectorial force */ |
323 | tx = _mm_mul_ps(fscal,dx00); |
324 | ty = _mm_mul_ps(fscal,dy00); |
325 | tz = _mm_mul_ps(fscal,dz00); |
326 | |
327 | /* Update vectorial force */ |
328 | fix0 = _mm_add_ps(fix0,tx); |
329 | fiy0 = _mm_add_ps(fiy0,ty); |
330 | fiz0 = _mm_add_ps(fiz0,tz); |
331 | |
332 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
333 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
334 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
335 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
336 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
337 | |
338 | /* Inner loop uses 44 flops */ |
339 | } |
340 | |
341 | /* End of innermost loop */ |
342 | |
343 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
344 | f+i_coord_offset,fshift+i_shift_offset); |
345 | |
346 | ggid = gid[iidx]; |
347 | /* Update potential energies */ |
348 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
349 | |
350 | /* Increment number of inner iterations */ |
351 | inneriter += j_index_end - j_index_start; |
352 | |
353 | /* Outer loop uses 8 flops */ |
354 | } |
355 | |
356 | /* Increment number of outer iterations */ |
357 | outeriter += nri; |
358 | |
359 | /* Update outer/inner flops */ |
360 | |
361 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*44)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*8 + inneriter *44; |
362 | } |
363 | /* |
364 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sse4_1_single |
365 | * Electrostatics interaction: CubicSplineTable |
366 | * VdW interaction: None |
367 | * Geometry: Particle-Particle |
368 | * Calculate force/pot: Force |
369 | */ |
370 | void |
371 | nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sse4_1_single |
372 | (t_nblist * gmx_restrict nlist, |
373 | rvec * gmx_restrict xx, |
374 | rvec * gmx_restrict ff, |
375 | t_forcerec * gmx_restrict fr, |
376 | t_mdatoms * gmx_restrict mdatoms, |
377 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
378 | t_nrnb * gmx_restrict nrnb) |
379 | { |
380 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
381 | * just 0 for non-waters. |
382 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
383 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
384 | */ |
385 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
386 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
387 | int jnrA,jnrB,jnrC,jnrD; |
388 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
389 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
390 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
391 | real rcutoff_scalar; |
392 | real *shiftvec,*fshift,*x,*f; |
393 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
394 | real scratch[4*DIM3]; |
395 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
396 | int vdwioffset0; |
397 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
398 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
399 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
400 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
401 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
402 | real *charge; |
403 | __m128i vfitab; |
404 | __m128i ifour = _mm_set1_epi32(4); |
405 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
406 | real *vftab; |
407 | __m128 dummy_mask,cutoff_mask; |
408 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
409 | __m128 one = _mm_set1_ps(1.0); |
410 | __m128 two = _mm_set1_ps(2.0); |
411 | x = xx[0]; |
412 | f = ff[0]; |
413 | |
414 | nri = nlist->nri; |
415 | iinr = nlist->iinr; |
416 | jindex = nlist->jindex; |
417 | jjnr = nlist->jjnr; |
418 | shiftidx = nlist->shift; |
419 | gid = nlist->gid; |
420 | shiftvec = fr->shift_vec[0]; |
421 | fshift = fr->fshift[0]; |
422 | facel = _mm_set1_ps(fr->epsfac); |
423 | charge = mdatoms->chargeA; |
424 | |
425 | vftab = kernel_data->table_elec->data; |
426 | vftabscale = _mm_set1_ps(kernel_data->table_elec->scale); |
427 | |
428 | /* Avoid stupid compiler warnings */ |
429 | jnrA = jnrB = jnrC = jnrD = 0; |
430 | j_coord_offsetA = 0; |
431 | j_coord_offsetB = 0; |
432 | j_coord_offsetC = 0; |
433 | j_coord_offsetD = 0; |
434 | |
435 | outeriter = 0; |
436 | inneriter = 0; |
437 | |
438 | for(iidx=0;iidx<4*DIM3;iidx++) |
439 | { |
440 | scratch[iidx] = 0.0; |
441 | } |
442 | |
443 | /* Start outer loop over neighborlists */ |
444 | for(iidx=0; iidx<nri; iidx++) |
445 | { |
446 | /* Load shift vector for this list */ |
447 | i_shift_offset = DIM3*shiftidx[iidx]; |
448 | |
449 | /* Load limits for loop over neighbors */ |
450 | j_index_start = jindex[iidx]; |
451 | j_index_end = jindex[iidx+1]; |
452 | |
453 | /* Get outer coordinate index */ |
454 | inr = iinr[iidx]; |
455 | i_coord_offset = DIM3*inr; |
456 | |
457 | /* Load i particle coords and add shift vector */ |
458 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
459 | |
460 | fix0 = _mm_setzero_ps(); |
461 | fiy0 = _mm_setzero_ps(); |
462 | fiz0 = _mm_setzero_ps(); |
463 | |
464 | /* Load parameters for i particles */ |
465 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
466 | |
467 | /* Start inner kernel loop */ |
468 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
469 | { |
470 | |
471 | /* Get j neighbor index, and coordinate index */ |
472 | jnrA = jjnr[jidx]; |
473 | jnrB = jjnr[jidx+1]; |
474 | jnrC = jjnr[jidx+2]; |
475 | jnrD = jjnr[jidx+3]; |
476 | j_coord_offsetA = DIM3*jnrA; |
477 | j_coord_offsetB = DIM3*jnrB; |
478 | j_coord_offsetC = DIM3*jnrC; |
479 | j_coord_offsetD = DIM3*jnrD; |
480 | |
481 | /* load j atom coordinates */ |
482 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
483 | x+j_coord_offsetC,x+j_coord_offsetD, |
484 | &jx0,&jy0,&jz0); |
485 | |
486 | /* Calculate displacement vector */ |
487 | dx00 = _mm_sub_ps(ix0,jx0); |
488 | dy00 = _mm_sub_ps(iy0,jy0); |
489 | dz00 = _mm_sub_ps(iz0,jz0); |
490 | |
491 | /* Calculate squared distance and things based on it */ |
492 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
493 | |
494 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
495 | |
496 | /* Load parameters for j particles */ |
497 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
498 | charge+jnrC+0,charge+jnrD+0); |
499 | |
500 | /************************** |
501 | * CALCULATE INTERACTIONS * |
502 | **************************/ |
503 | |
504 | r00 = _mm_mul_ps(rsq00,rinv00); |
505 | |
506 | /* Compute parameters for interactions between i and j atoms */ |
507 | qq00 = _mm_mul_ps(iq0,jq0); |
508 | |
509 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
510 | rt = _mm_mul_ps(r00,vftabscale); |
511 | vfitab = _mm_cvttps_epi32(rt); |
512 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
513 | vfitab = _mm_slli_epi32(vfitab,2); |
514 | |
515 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
516 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
517 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
518 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
519 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
520 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
521 | Heps = _mm_mul_ps(vfeps,H); |
522 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
523 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
524 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
525 | |
526 | fscal = felec; |
527 | |
528 | /* Calculate temporary vectorial force */ |
529 | tx = _mm_mul_ps(fscal,dx00); |
530 | ty = _mm_mul_ps(fscal,dy00); |
531 | tz = _mm_mul_ps(fscal,dz00); |
532 | |
533 | /* Update vectorial force */ |
534 | fix0 = _mm_add_ps(fix0,tx); |
535 | fiy0 = _mm_add_ps(fiy0,ty); |
536 | fiz0 = _mm_add_ps(fiz0,tz); |
537 | |
538 | fjptrA = f+j_coord_offsetA; |
539 | fjptrB = f+j_coord_offsetB; |
540 | fjptrC = f+j_coord_offsetC; |
541 | fjptrD = f+j_coord_offsetD; |
542 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
543 | |
544 | /* Inner loop uses 39 flops */ |
545 | } |
546 | |
547 | if(jidx<j_index_end) |
548 | { |
549 | |
550 | /* Get j neighbor index, and coordinate index */ |
551 | jnrlistA = jjnr[jidx]; |
552 | jnrlistB = jjnr[jidx+1]; |
553 | jnrlistC = jjnr[jidx+2]; |
554 | jnrlistD = jjnr[jidx+3]; |
555 | /* Sign of each element will be negative for non-real atoms. |
556 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
557 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
558 | */ |
559 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
560 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
561 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
562 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
563 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
564 | j_coord_offsetA = DIM3*jnrA; |
565 | j_coord_offsetB = DIM3*jnrB; |
566 | j_coord_offsetC = DIM3*jnrC; |
567 | j_coord_offsetD = DIM3*jnrD; |
568 | |
569 | /* load j atom coordinates */ |
570 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
571 | x+j_coord_offsetC,x+j_coord_offsetD, |
572 | &jx0,&jy0,&jz0); |
573 | |
574 | /* Calculate displacement vector */ |
575 | dx00 = _mm_sub_ps(ix0,jx0); |
576 | dy00 = _mm_sub_ps(iy0,jy0); |
577 | dz00 = _mm_sub_ps(iz0,jz0); |
578 | |
579 | /* Calculate squared distance and things based on it */ |
580 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
581 | |
582 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
583 | |
584 | /* Load parameters for j particles */ |
585 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
586 | charge+jnrC+0,charge+jnrD+0); |
587 | |
588 | /************************** |
589 | * CALCULATE INTERACTIONS * |
590 | **************************/ |
591 | |
592 | r00 = _mm_mul_ps(rsq00,rinv00); |
593 | r00 = _mm_andnot_ps(dummy_mask,r00); |
594 | |
595 | /* Compute parameters for interactions between i and j atoms */ |
596 | qq00 = _mm_mul_ps(iq0,jq0); |
597 | |
598 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
599 | rt = _mm_mul_ps(r00,vftabscale); |
600 | vfitab = _mm_cvttps_epi32(rt); |
601 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
602 | vfitab = _mm_slli_epi32(vfitab,2); |
603 | |
604 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
605 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
606 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
607 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
608 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
609 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
610 | Heps = _mm_mul_ps(vfeps,H); |
611 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
612 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
613 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
614 | |
615 | fscal = felec; |
616 | |
617 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
618 | |
619 | /* Calculate temporary vectorial force */ |
620 | tx = _mm_mul_ps(fscal,dx00); |
621 | ty = _mm_mul_ps(fscal,dy00); |
622 | tz = _mm_mul_ps(fscal,dz00); |
623 | |
624 | /* Update vectorial force */ |
625 | fix0 = _mm_add_ps(fix0,tx); |
626 | fiy0 = _mm_add_ps(fiy0,ty); |
627 | fiz0 = _mm_add_ps(fiz0,tz); |
628 | |
629 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
630 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
631 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
632 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
633 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
634 | |
635 | /* Inner loop uses 40 flops */ |
636 | } |
637 | |
638 | /* End of innermost loop */ |
639 | |
640 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
641 | f+i_coord_offset,fshift+i_shift_offset); |
642 | |
643 | /* Increment number of inner iterations */ |
644 | inneriter += j_index_end - j_index_start; |
645 | |
646 | /* Outer loop uses 7 flops */ |
647 | } |
648 | |
649 | /* Increment number of outer iterations */ |
650 | outeriter += nri; |
651 | |
652 | /* Update outer/inner flops */ |
653 | |
654 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*40)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*7 + inneriter* 40; |
655 | } |