File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_sse4_1_single.c |
Location: | line 491, column 5 |
Description: | Value stored to 'jnrA' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
27 | * consider code for inclusion in the official distribution, but |
28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: CubicSplineTable |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCSTab_VdwLJ_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 | int nvdwtype; |
93 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
94 | int *vdwtype; |
95 | real *vdwparam; |
96 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
97 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
98 | __m128i vfitab; |
99 | __m128i ifour = _mm_set1_epi32(4); |
100 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
101 | real *vftab; |
102 | __m128 dummy_mask,cutoff_mask; |
103 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
104 | __m128 one = _mm_set1_ps(1.0); |
105 | __m128 two = _mm_set1_ps(2.0); |
106 | x = xx[0]; |
107 | f = ff[0]; |
108 | |
109 | nri = nlist->nri; |
110 | iinr = nlist->iinr; |
111 | jindex = nlist->jindex; |
112 | jjnr = nlist->jjnr; |
113 | shiftidx = nlist->shift; |
114 | gid = nlist->gid; |
115 | shiftvec = fr->shift_vec[0]; |
116 | fshift = fr->fshift[0]; |
117 | facel = _mm_set1_ps(fr->epsfac); |
118 | charge = mdatoms->chargeA; |
119 | nvdwtype = fr->ntype; |
120 | vdwparam = fr->nbfp; |
121 | vdwtype = mdatoms->typeA; |
122 | |
123 | vftab = kernel_data->table_elec->data; |
124 | vftabscale = _mm_set1_ps(kernel_data->table_elec->scale); |
125 | |
126 | /* Avoid stupid compiler warnings */ |
127 | jnrA = jnrB = jnrC = jnrD = 0; |
128 | j_coord_offsetA = 0; |
129 | j_coord_offsetB = 0; |
130 | j_coord_offsetC = 0; |
131 | j_coord_offsetD = 0; |
132 | |
133 | outeriter = 0; |
134 | inneriter = 0; |
135 | |
136 | for(iidx=0;iidx<4*DIM3;iidx++) |
137 | { |
138 | scratch[iidx] = 0.0; |
139 | } |
140 | |
141 | /* Start outer loop over neighborlists */ |
142 | for(iidx=0; iidx<nri; iidx++) |
143 | { |
144 | /* Load shift vector for this list */ |
145 | i_shift_offset = DIM3*shiftidx[iidx]; |
146 | |
147 | /* Load limits for loop over neighbors */ |
148 | j_index_start = jindex[iidx]; |
149 | j_index_end = jindex[iidx+1]; |
150 | |
151 | /* Get outer coordinate index */ |
152 | inr = iinr[iidx]; |
153 | i_coord_offset = DIM3*inr; |
154 | |
155 | /* Load i particle coords and add shift vector */ |
156 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
157 | |
158 | fix0 = _mm_setzero_ps(); |
159 | fiy0 = _mm_setzero_ps(); |
160 | fiz0 = _mm_setzero_ps(); |
161 | |
162 | /* Load parameters for i particles */ |
163 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
164 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
165 | |
166 | /* Reset potential sums */ |
167 | velecsum = _mm_setzero_ps(); |
168 | vvdwsum = _mm_setzero_ps(); |
169 | |
170 | /* Start inner kernel loop */ |
171 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
172 | { |
173 | |
174 | /* Get j neighbor index, and coordinate index */ |
175 | jnrA = jjnr[jidx]; |
176 | jnrB = jjnr[jidx+1]; |
177 | jnrC = jjnr[jidx+2]; |
178 | jnrD = jjnr[jidx+3]; |
179 | j_coord_offsetA = DIM3*jnrA; |
180 | j_coord_offsetB = DIM3*jnrB; |
181 | j_coord_offsetC = DIM3*jnrC; |
182 | j_coord_offsetD = DIM3*jnrD; |
183 | |
184 | /* load j atom coordinates */ |
185 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
186 | x+j_coord_offsetC,x+j_coord_offsetD, |
187 | &jx0,&jy0,&jz0); |
188 | |
189 | /* Calculate displacement vector */ |
190 | dx00 = _mm_sub_ps(ix0,jx0); |
191 | dy00 = _mm_sub_ps(iy0,jy0); |
192 | dz00 = _mm_sub_ps(iz0,jz0); |
193 | |
194 | /* Calculate squared distance and things based on it */ |
195 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
196 | |
197 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
198 | |
199 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
200 | |
201 | /* Load parameters for j particles */ |
202 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
203 | charge+jnrC+0,charge+jnrD+0); |
204 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
205 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
206 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
207 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
208 | |
209 | /************************** |
210 | * CALCULATE INTERACTIONS * |
211 | **************************/ |
212 | |
213 | r00 = _mm_mul_ps(rsq00,rinv00); |
214 | |
215 | /* Compute parameters for interactions between i and j atoms */ |
216 | qq00 = _mm_mul_ps(iq0,jq0); |
217 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
218 | vdwparam+vdwioffset0+vdwjidx0B, |
219 | vdwparam+vdwioffset0+vdwjidx0C, |
220 | vdwparam+vdwioffset0+vdwjidx0D, |
221 | &c6_00,&c12_00); |
222 | |
223 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
224 | rt = _mm_mul_ps(r00,vftabscale); |
225 | vfitab = _mm_cvttps_epi32(rt); |
226 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
227 | vfitab = _mm_slli_epi32(vfitab,2); |
228 | |
229 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
230 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
231 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
232 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
233 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
234 | _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); |
235 | Heps = _mm_mul_ps(vfeps,H); |
236 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
237 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
238 | velec = _mm_mul_ps(qq00,VV); |
239 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
240 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
241 | |
242 | /* LENNARD-JONES DISPERSION/REPULSION */ |
243 | |
244 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
245 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
246 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
247 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
248 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
249 | |
250 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
251 | velecsum = _mm_add_ps(velecsum,velec); |
252 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
253 | |
254 | fscal = _mm_add_ps(felec,fvdw); |
255 | |
256 | /* Calculate temporary vectorial force */ |
257 | tx = _mm_mul_ps(fscal,dx00); |
258 | ty = _mm_mul_ps(fscal,dy00); |
259 | tz = _mm_mul_ps(fscal,dz00); |
260 | |
261 | /* Update vectorial force */ |
262 | fix0 = _mm_add_ps(fix0,tx); |
263 | fiy0 = _mm_add_ps(fiy0,ty); |
264 | fiz0 = _mm_add_ps(fiz0,tz); |
265 | |
266 | fjptrA = f+j_coord_offsetA; |
267 | fjptrB = f+j_coord_offsetB; |
268 | fjptrC = f+j_coord_offsetC; |
269 | fjptrD = f+j_coord_offsetD; |
270 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
271 | |
272 | /* Inner loop uses 56 flops */ |
273 | } |
274 | |
275 | if(jidx<j_index_end) |
276 | { |
277 | |
278 | /* Get j neighbor index, and coordinate index */ |
279 | jnrlistA = jjnr[jidx]; |
280 | jnrlistB = jjnr[jidx+1]; |
281 | jnrlistC = jjnr[jidx+2]; |
282 | jnrlistD = jjnr[jidx+3]; |
283 | /* Sign of each element will be negative for non-real atoms. |
284 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
285 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
286 | */ |
287 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
288 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
289 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
290 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
291 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
292 | j_coord_offsetA = DIM3*jnrA; |
293 | j_coord_offsetB = DIM3*jnrB; |
294 | j_coord_offsetC = DIM3*jnrC; |
295 | j_coord_offsetD = DIM3*jnrD; |
296 | |
297 | /* load j atom coordinates */ |
298 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
299 | x+j_coord_offsetC,x+j_coord_offsetD, |
300 | &jx0,&jy0,&jz0); |
301 | |
302 | /* Calculate displacement vector */ |
303 | dx00 = _mm_sub_ps(ix0,jx0); |
304 | dy00 = _mm_sub_ps(iy0,jy0); |
305 | dz00 = _mm_sub_ps(iz0,jz0); |
306 | |
307 | /* Calculate squared distance and things based on it */ |
308 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
309 | |
310 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
311 | |
312 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
313 | |
314 | /* Load parameters for j particles */ |
315 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
316 | charge+jnrC+0,charge+jnrD+0); |
317 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
318 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
319 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
320 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
321 | |
322 | /************************** |
323 | * CALCULATE INTERACTIONS * |
324 | **************************/ |
325 | |
326 | r00 = _mm_mul_ps(rsq00,rinv00); |
327 | r00 = _mm_andnot_ps(dummy_mask,r00); |
328 | |
329 | /* Compute parameters for interactions between i and j atoms */ |
330 | qq00 = _mm_mul_ps(iq0,jq0); |
331 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
332 | vdwparam+vdwioffset0+vdwjidx0B, |
333 | vdwparam+vdwioffset0+vdwjidx0C, |
334 | vdwparam+vdwioffset0+vdwjidx0D, |
335 | &c6_00,&c12_00); |
336 | |
337 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
338 | rt = _mm_mul_ps(r00,vftabscale); |
339 | vfitab = _mm_cvttps_epi32(rt); |
340 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
341 | vfitab = _mm_slli_epi32(vfitab,2); |
342 | |
343 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
344 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
345 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
346 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
347 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
348 | _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); |
349 | Heps = _mm_mul_ps(vfeps,H); |
350 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
351 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
352 | velec = _mm_mul_ps(qq00,VV); |
353 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
354 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
355 | |
356 | /* LENNARD-JONES DISPERSION/REPULSION */ |
357 | |
358 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
359 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
360 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
361 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
362 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
363 | |
364 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
365 | velec = _mm_andnot_ps(dummy_mask,velec); |
366 | velecsum = _mm_add_ps(velecsum,velec); |
367 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
368 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
369 | |
370 | fscal = _mm_add_ps(felec,fvdw); |
371 | |
372 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
373 | |
374 | /* Calculate temporary vectorial force */ |
375 | tx = _mm_mul_ps(fscal,dx00); |
376 | ty = _mm_mul_ps(fscal,dy00); |
377 | tz = _mm_mul_ps(fscal,dz00); |
378 | |
379 | /* Update vectorial force */ |
380 | fix0 = _mm_add_ps(fix0,tx); |
381 | fiy0 = _mm_add_ps(fiy0,ty); |
382 | fiz0 = _mm_add_ps(fiz0,tz); |
383 | |
384 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
385 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
386 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
387 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
388 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
389 | |
390 | /* Inner loop uses 57 flops */ |
391 | } |
392 | |
393 | /* End of innermost loop */ |
394 | |
395 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
396 | f+i_coord_offset,fshift+i_shift_offset); |
397 | |
398 | ggid = gid[iidx]; |
399 | /* Update potential energies */ |
400 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
401 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
402 | |
403 | /* Increment number of inner iterations */ |
404 | inneriter += j_index_end - j_index_start; |
405 | |
406 | /* Outer loop uses 9 flops */ |
407 | } |
408 | |
409 | /* Increment number of outer iterations */ |
410 | outeriter += nri; |
411 | |
412 | /* Update outer/inner flops */ |
413 | |
414 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*57)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*9 + inneriter *57; |
415 | } |
416 | /* |
417 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse4_1_single |
418 | * Electrostatics interaction: CubicSplineTable |
419 | * VdW interaction: LennardJones |
420 | * Geometry: Particle-Particle |
421 | * Calculate force/pot: Force |
422 | */ |
423 | void |
424 | nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse4_1_single |
425 | (t_nblist * gmx_restrict nlist, |
426 | rvec * gmx_restrict xx, |
427 | rvec * gmx_restrict ff, |
428 | t_forcerec * gmx_restrict fr, |
429 | t_mdatoms * gmx_restrict mdatoms, |
430 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
431 | t_nrnb * gmx_restrict nrnb) |
432 | { |
433 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
434 | * just 0 for non-waters. |
435 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
436 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
437 | */ |
438 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
439 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
440 | int jnrA,jnrB,jnrC,jnrD; |
441 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
442 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
443 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
444 | real rcutoff_scalar; |
445 | real *shiftvec,*fshift,*x,*f; |
446 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
447 | real scratch[4*DIM3]; |
448 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
449 | int vdwioffset0; |
450 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
451 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
452 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
453 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
454 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
455 | real *charge; |
456 | int nvdwtype; |
457 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
458 | int *vdwtype; |
459 | real *vdwparam; |
460 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
461 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
462 | __m128i vfitab; |
463 | __m128i ifour = _mm_set1_epi32(4); |
464 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
465 | real *vftab; |
466 | __m128 dummy_mask,cutoff_mask; |
467 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
468 | __m128 one = _mm_set1_ps(1.0); |
469 | __m128 two = _mm_set1_ps(2.0); |
470 | x = xx[0]; |
471 | f = ff[0]; |
472 | |
473 | nri = nlist->nri; |
474 | iinr = nlist->iinr; |
475 | jindex = nlist->jindex; |
476 | jjnr = nlist->jjnr; |
477 | shiftidx = nlist->shift; |
478 | gid = nlist->gid; |
479 | shiftvec = fr->shift_vec[0]; |
480 | fshift = fr->fshift[0]; |
481 | facel = _mm_set1_ps(fr->epsfac); |
482 | charge = mdatoms->chargeA; |
483 | nvdwtype = fr->ntype; |
484 | vdwparam = fr->nbfp; |
485 | vdwtype = mdatoms->typeA; |
486 | |
487 | vftab = kernel_data->table_elec->data; |
488 | vftabscale = _mm_set1_ps(kernel_data->table_elec->scale); |
489 | |
490 | /* Avoid stupid compiler warnings */ |
491 | jnrA = jnrB = jnrC = jnrD = 0; |
Value stored to 'jnrA' is never read | |
492 | j_coord_offsetA = 0; |
493 | j_coord_offsetB = 0; |
494 | j_coord_offsetC = 0; |
495 | j_coord_offsetD = 0; |
496 | |
497 | outeriter = 0; |
498 | inneriter = 0; |
499 | |
500 | for(iidx=0;iidx<4*DIM3;iidx++) |
501 | { |
502 | scratch[iidx] = 0.0; |
503 | } |
504 | |
505 | /* Start outer loop over neighborlists */ |
506 | for(iidx=0; iidx<nri; iidx++) |
507 | { |
508 | /* Load shift vector for this list */ |
509 | i_shift_offset = DIM3*shiftidx[iidx]; |
510 | |
511 | /* Load limits for loop over neighbors */ |
512 | j_index_start = jindex[iidx]; |
513 | j_index_end = jindex[iidx+1]; |
514 | |
515 | /* Get outer coordinate index */ |
516 | inr = iinr[iidx]; |
517 | i_coord_offset = DIM3*inr; |
518 | |
519 | /* Load i particle coords and add shift vector */ |
520 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
521 | |
522 | fix0 = _mm_setzero_ps(); |
523 | fiy0 = _mm_setzero_ps(); |
524 | fiz0 = _mm_setzero_ps(); |
525 | |
526 | /* Load parameters for i particles */ |
527 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
528 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
529 | |
530 | /* Start inner kernel loop */ |
531 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
532 | { |
533 | |
534 | /* Get j neighbor index, and coordinate index */ |
535 | jnrA = jjnr[jidx]; |
536 | jnrB = jjnr[jidx+1]; |
537 | jnrC = jjnr[jidx+2]; |
538 | jnrD = jjnr[jidx+3]; |
539 | j_coord_offsetA = DIM3*jnrA; |
540 | j_coord_offsetB = DIM3*jnrB; |
541 | j_coord_offsetC = DIM3*jnrC; |
542 | j_coord_offsetD = DIM3*jnrD; |
543 | |
544 | /* load j atom coordinates */ |
545 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
546 | x+j_coord_offsetC,x+j_coord_offsetD, |
547 | &jx0,&jy0,&jz0); |
548 | |
549 | /* Calculate displacement vector */ |
550 | dx00 = _mm_sub_ps(ix0,jx0); |
551 | dy00 = _mm_sub_ps(iy0,jy0); |
552 | dz00 = _mm_sub_ps(iz0,jz0); |
553 | |
554 | /* Calculate squared distance and things based on it */ |
555 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
556 | |
557 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
558 | |
559 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
560 | |
561 | /* Load parameters for j particles */ |
562 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
563 | charge+jnrC+0,charge+jnrD+0); |
564 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
565 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
566 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
567 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
568 | |
569 | /************************** |
570 | * CALCULATE INTERACTIONS * |
571 | **************************/ |
572 | |
573 | r00 = _mm_mul_ps(rsq00,rinv00); |
574 | |
575 | /* Compute parameters for interactions between i and j atoms */ |
576 | qq00 = _mm_mul_ps(iq0,jq0); |
577 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
578 | vdwparam+vdwioffset0+vdwjidx0B, |
579 | vdwparam+vdwioffset0+vdwjidx0C, |
580 | vdwparam+vdwioffset0+vdwjidx0D, |
581 | &c6_00,&c12_00); |
582 | |
583 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
584 | rt = _mm_mul_ps(r00,vftabscale); |
585 | vfitab = _mm_cvttps_epi32(rt); |
586 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
587 | vfitab = _mm_slli_epi32(vfitab,2); |
588 | |
589 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
590 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
591 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
592 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
593 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
594 | _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); |
595 | Heps = _mm_mul_ps(vfeps,H); |
596 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
597 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
598 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
599 | |
600 | /* LENNARD-JONES DISPERSION/REPULSION */ |
601 | |
602 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
603 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
604 | |
605 | fscal = _mm_add_ps(felec,fvdw); |
606 | |
607 | /* Calculate temporary vectorial force */ |
608 | tx = _mm_mul_ps(fscal,dx00); |
609 | ty = _mm_mul_ps(fscal,dy00); |
610 | tz = _mm_mul_ps(fscal,dz00); |
611 | |
612 | /* Update vectorial force */ |
613 | fix0 = _mm_add_ps(fix0,tx); |
614 | fiy0 = _mm_add_ps(fiy0,ty); |
615 | fiz0 = _mm_add_ps(fiz0,tz); |
616 | |
617 | fjptrA = f+j_coord_offsetA; |
618 | fjptrB = f+j_coord_offsetB; |
619 | fjptrC = f+j_coord_offsetC; |
620 | fjptrD = f+j_coord_offsetD; |
621 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
622 | |
623 | /* Inner loop uses 47 flops */ |
624 | } |
625 | |
626 | if(jidx<j_index_end) |
627 | { |
628 | |
629 | /* Get j neighbor index, and coordinate index */ |
630 | jnrlistA = jjnr[jidx]; |
631 | jnrlistB = jjnr[jidx+1]; |
632 | jnrlistC = jjnr[jidx+2]; |
633 | jnrlistD = jjnr[jidx+3]; |
634 | /* Sign of each element will be negative for non-real atoms. |
635 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
636 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
637 | */ |
638 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
639 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
640 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
641 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
642 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
643 | j_coord_offsetA = DIM3*jnrA; |
644 | j_coord_offsetB = DIM3*jnrB; |
645 | j_coord_offsetC = DIM3*jnrC; |
646 | j_coord_offsetD = DIM3*jnrD; |
647 | |
648 | /* load j atom coordinates */ |
649 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
650 | x+j_coord_offsetC,x+j_coord_offsetD, |
651 | &jx0,&jy0,&jz0); |
652 | |
653 | /* Calculate displacement vector */ |
654 | dx00 = _mm_sub_ps(ix0,jx0); |
655 | dy00 = _mm_sub_ps(iy0,jy0); |
656 | dz00 = _mm_sub_ps(iz0,jz0); |
657 | |
658 | /* Calculate squared distance and things based on it */ |
659 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
660 | |
661 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
662 | |
663 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
664 | |
665 | /* Load parameters for j particles */ |
666 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
667 | charge+jnrC+0,charge+jnrD+0); |
668 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
669 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
670 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
671 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
672 | |
673 | /************************** |
674 | * CALCULATE INTERACTIONS * |
675 | **************************/ |
676 | |
677 | r00 = _mm_mul_ps(rsq00,rinv00); |
678 | r00 = _mm_andnot_ps(dummy_mask,r00); |
679 | |
680 | /* Compute parameters for interactions between i and j atoms */ |
681 | qq00 = _mm_mul_ps(iq0,jq0); |
682 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
683 | vdwparam+vdwioffset0+vdwjidx0B, |
684 | vdwparam+vdwioffset0+vdwjidx0C, |
685 | vdwparam+vdwioffset0+vdwjidx0D, |
686 | &c6_00,&c12_00); |
687 | |
688 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
689 | rt = _mm_mul_ps(r00,vftabscale); |
690 | vfitab = _mm_cvttps_epi32(rt); |
691 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
692 | vfitab = _mm_slli_epi32(vfitab,2); |
693 | |
694 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
695 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
696 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
697 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
698 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
699 | _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); |
700 | Heps = _mm_mul_ps(vfeps,H); |
701 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
702 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
703 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
704 | |
705 | /* LENNARD-JONES DISPERSION/REPULSION */ |
706 | |
707 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
708 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
709 | |
710 | fscal = _mm_add_ps(felec,fvdw); |
711 | |
712 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
713 | |
714 | /* Calculate temporary vectorial force */ |
715 | tx = _mm_mul_ps(fscal,dx00); |
716 | ty = _mm_mul_ps(fscal,dy00); |
717 | tz = _mm_mul_ps(fscal,dz00); |
718 | |
719 | /* Update vectorial force */ |
720 | fix0 = _mm_add_ps(fix0,tx); |
721 | fiy0 = _mm_add_ps(fiy0,ty); |
722 | fiz0 = _mm_add_ps(fiz0,tz); |
723 | |
724 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
725 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
726 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
727 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
728 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
729 | |
730 | /* Inner loop uses 48 flops */ |
731 | } |
732 | |
733 | /* End of innermost loop */ |
734 | |
735 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
736 | f+i_coord_offset,fshift+i_shift_offset); |
737 | |
738 | /* Increment number of inner iterations */ |
739 | inneriter += j_index_end - j_index_start; |
740 | |
741 | /* Outer loop uses 7 flops */ |
742 | } |
743 | |
744 | /* Increment number of outer iterations */ |
745 | outeriter += nri; |
746 | |
747 | /* Update outer/inner flops */ |
748 | |
749 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*48)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*7 + inneriter *48; |
750 | } |