File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecNone_VdwCSTab_GeomP1P1_sse4_1_single.c |
Location: | line 123, 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_ElecNone_VdwCSTab_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: None |
55 | * VdW interaction: CubicSplineTable |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecNone_VdwCSTab_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 | __m128i vfitab; |
97 | __m128i ifour = _mm_set1_epi32(4); |
98 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
99 | real *vftab; |
100 | __m128 dummy_mask,cutoff_mask; |
101 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
102 | __m128 one = _mm_set1_ps(1.0); |
103 | __m128 two = _mm_set1_ps(2.0); |
104 | x = xx[0]; |
105 | f = ff[0]; |
106 | |
107 | nri = nlist->nri; |
108 | iinr = nlist->iinr; |
109 | jindex = nlist->jindex; |
110 | jjnr = nlist->jjnr; |
111 | shiftidx = nlist->shift; |
112 | gid = nlist->gid; |
113 | shiftvec = fr->shift_vec[0]; |
114 | fshift = fr->fshift[0]; |
115 | nvdwtype = fr->ntype; |
116 | vdwparam = fr->nbfp; |
117 | vdwtype = mdatoms->typeA; |
118 | |
119 | vftab = kernel_data->table_vdw->data; |
120 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
121 | |
122 | /* Avoid stupid compiler warnings */ |
123 | jnrA = jnrB = jnrC = jnrD = 0; |
Value stored to 'jnrA' is never read | |
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 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_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 | r00 = _mm_mul_ps(rsq00,rinv00); |
204 | |
205 | /* Compute parameters for interactions between i and j atoms */ |
206 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
207 | vdwparam+vdwioffset0+vdwjidx0B, |
208 | vdwparam+vdwioffset0+vdwjidx0C, |
209 | vdwparam+vdwioffset0+vdwjidx0D, |
210 | &c6_00,&c12_00); |
211 | |
212 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
213 | rt = _mm_mul_ps(r00,vftabscale); |
214 | vfitab = _mm_cvttps_epi32(rt); |
215 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
216 | vfitab = _mm_slli_epi32(vfitab,3); |
217 | |
218 | /* CUBIC SPLINE TABLE DISPERSION */ |
219 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
220 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
221 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
222 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
223 | _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); |
224 | Heps = _mm_mul_ps(vfeps,H); |
225 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
226 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
227 | vvdw6 = _mm_mul_ps(c6_00,VV); |
228 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
229 | fvdw6 = _mm_mul_ps(c6_00,FF); |
230 | |
231 | /* CUBIC SPLINE TABLE REPULSION */ |
232 | vfitab = _mm_add_epi32(vfitab,ifour); |
233 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
234 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
235 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
236 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
237 | _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); |
238 | Heps = _mm_mul_ps(vfeps,H); |
239 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
240 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
241 | vvdw12 = _mm_mul_ps(c12_00,VV); |
242 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
243 | fvdw12 = _mm_mul_ps(c12_00,FF); |
244 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
245 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
246 | |
247 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
248 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
249 | |
250 | fscal = fvdw; |
251 | |
252 | /* Calculate temporary vectorial force */ |
253 | tx = _mm_mul_ps(fscal,dx00); |
254 | ty = _mm_mul_ps(fscal,dy00); |
255 | tz = _mm_mul_ps(fscal,dz00); |
256 | |
257 | /* Update vectorial force */ |
258 | fix0 = _mm_add_ps(fix0,tx); |
259 | fiy0 = _mm_add_ps(fiy0,ty); |
260 | fiz0 = _mm_add_ps(fiz0,tz); |
261 | |
262 | fjptrA = f+j_coord_offsetA; |
263 | fjptrB = f+j_coord_offsetB; |
264 | fjptrC = f+j_coord_offsetC; |
265 | fjptrD = f+j_coord_offsetD; |
266 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
267 | |
268 | /* Inner loop uses 56 flops */ |
269 | } |
270 | |
271 | if(jidx<j_index_end) |
272 | { |
273 | |
274 | /* Get j neighbor index, and coordinate index */ |
275 | jnrlistA = jjnr[jidx]; |
276 | jnrlistB = jjnr[jidx+1]; |
277 | jnrlistC = jjnr[jidx+2]; |
278 | jnrlistD = jjnr[jidx+3]; |
279 | /* Sign of each element will be negative for non-real atoms. |
280 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
281 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
282 | */ |
283 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
284 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
285 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
286 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
287 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
288 | j_coord_offsetA = DIM3*jnrA; |
289 | j_coord_offsetB = DIM3*jnrB; |
290 | j_coord_offsetC = DIM3*jnrC; |
291 | j_coord_offsetD = DIM3*jnrD; |
292 | |
293 | /* load j atom coordinates */ |
294 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
295 | x+j_coord_offsetC,x+j_coord_offsetD, |
296 | &jx0,&jy0,&jz0); |
297 | |
298 | /* Calculate displacement vector */ |
299 | dx00 = _mm_sub_ps(ix0,jx0); |
300 | dy00 = _mm_sub_ps(iy0,jy0); |
301 | dz00 = _mm_sub_ps(iz0,jz0); |
302 | |
303 | /* Calculate squared distance and things based on it */ |
304 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
305 | |
306 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
307 | |
308 | /* Load parameters for j particles */ |
309 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
310 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
311 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
312 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
313 | |
314 | /************************** |
315 | * CALCULATE INTERACTIONS * |
316 | **************************/ |
317 | |
318 | r00 = _mm_mul_ps(rsq00,rinv00); |
319 | r00 = _mm_andnot_ps(dummy_mask,r00); |
320 | |
321 | /* Compute parameters for interactions between i and j atoms */ |
322 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
323 | vdwparam+vdwioffset0+vdwjidx0B, |
324 | vdwparam+vdwioffset0+vdwjidx0C, |
325 | vdwparam+vdwioffset0+vdwjidx0D, |
326 | &c6_00,&c12_00); |
327 | |
328 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
329 | rt = _mm_mul_ps(r00,vftabscale); |
330 | vfitab = _mm_cvttps_epi32(rt); |
331 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
332 | vfitab = _mm_slli_epi32(vfitab,3); |
333 | |
334 | /* CUBIC SPLINE TABLE DISPERSION */ |
335 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
336 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
337 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
338 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
339 | _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); |
340 | Heps = _mm_mul_ps(vfeps,H); |
341 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
342 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
343 | vvdw6 = _mm_mul_ps(c6_00,VV); |
344 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
345 | fvdw6 = _mm_mul_ps(c6_00,FF); |
346 | |
347 | /* CUBIC SPLINE TABLE REPULSION */ |
348 | vfitab = _mm_add_epi32(vfitab,ifour); |
349 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
350 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
351 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
352 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
353 | _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); |
354 | Heps = _mm_mul_ps(vfeps,H); |
355 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
356 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
357 | vvdw12 = _mm_mul_ps(c12_00,VV); |
358 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
359 | fvdw12 = _mm_mul_ps(c12_00,FF); |
360 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
361 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
362 | |
363 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
364 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
365 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
366 | |
367 | fscal = fvdw; |
368 | |
369 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
370 | |
371 | /* Calculate temporary vectorial force */ |
372 | tx = _mm_mul_ps(fscal,dx00); |
373 | ty = _mm_mul_ps(fscal,dy00); |
374 | tz = _mm_mul_ps(fscal,dz00); |
375 | |
376 | /* Update vectorial force */ |
377 | fix0 = _mm_add_ps(fix0,tx); |
378 | fiy0 = _mm_add_ps(fiy0,ty); |
379 | fiz0 = _mm_add_ps(fiz0,tz); |
380 | |
381 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
382 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
383 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
384 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
385 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
386 | |
387 | /* Inner loop uses 57 flops */ |
388 | } |
389 | |
390 | /* End of innermost loop */ |
391 | |
392 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
393 | f+i_coord_offset,fshift+i_shift_offset); |
394 | |
395 | ggid = gid[iidx]; |
396 | /* Update potential energies */ |
397 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
398 | |
399 | /* Increment number of inner iterations */ |
400 | inneriter += j_index_end - j_index_start; |
401 | |
402 | /* Outer loop uses 7 flops */ |
403 | } |
404 | |
405 | /* Increment number of outer iterations */ |
406 | outeriter += nri; |
407 | |
408 | /* Update outer/inner flops */ |
409 | |
410 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*57)(nrnb)->n[eNR_NBKERNEL_VDW_VF] += outeriter*7 + inneriter* 57; |
411 | } |
412 | /* |
413 | * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_sse4_1_single |
414 | * Electrostatics interaction: None |
415 | * VdW interaction: CubicSplineTable |
416 | * Geometry: Particle-Particle |
417 | * Calculate force/pot: Force |
418 | */ |
419 | void |
420 | nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_sse4_1_single |
421 | (t_nblist * gmx_restrict nlist, |
422 | rvec * gmx_restrict xx, |
423 | rvec * gmx_restrict ff, |
424 | t_forcerec * gmx_restrict fr, |
425 | t_mdatoms * gmx_restrict mdatoms, |
426 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
427 | t_nrnb * gmx_restrict nrnb) |
428 | { |
429 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
430 | * just 0 for non-waters. |
431 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
432 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
433 | */ |
434 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
435 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
436 | int jnrA,jnrB,jnrC,jnrD; |
437 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
438 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
439 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
440 | real rcutoff_scalar; |
441 | real *shiftvec,*fshift,*x,*f; |
442 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
443 | real scratch[4*DIM3]; |
444 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
445 | int vdwioffset0; |
446 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
447 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
448 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
449 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
450 | int nvdwtype; |
451 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
452 | int *vdwtype; |
453 | real *vdwparam; |
454 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
455 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
456 | __m128i vfitab; |
457 | __m128i ifour = _mm_set1_epi32(4); |
458 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
459 | real *vftab; |
460 | __m128 dummy_mask,cutoff_mask; |
461 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
462 | __m128 one = _mm_set1_ps(1.0); |
463 | __m128 two = _mm_set1_ps(2.0); |
464 | x = xx[0]; |
465 | f = ff[0]; |
466 | |
467 | nri = nlist->nri; |
468 | iinr = nlist->iinr; |
469 | jindex = nlist->jindex; |
470 | jjnr = nlist->jjnr; |
471 | shiftidx = nlist->shift; |
472 | gid = nlist->gid; |
473 | shiftvec = fr->shift_vec[0]; |
474 | fshift = fr->fshift[0]; |
475 | nvdwtype = fr->ntype; |
476 | vdwparam = fr->nbfp; |
477 | vdwtype = mdatoms->typeA; |
478 | |
479 | vftab = kernel_data->table_vdw->data; |
480 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
481 | |
482 | /* Avoid stupid compiler warnings */ |
483 | jnrA = jnrB = jnrC = jnrD = 0; |
484 | j_coord_offsetA = 0; |
485 | j_coord_offsetB = 0; |
486 | j_coord_offsetC = 0; |
487 | j_coord_offsetD = 0; |
488 | |
489 | outeriter = 0; |
490 | inneriter = 0; |
491 | |
492 | for(iidx=0;iidx<4*DIM3;iidx++) |
493 | { |
494 | scratch[iidx] = 0.0; |
495 | } |
496 | |
497 | /* Start outer loop over neighborlists */ |
498 | for(iidx=0; iidx<nri; iidx++) |
499 | { |
500 | /* Load shift vector for this list */ |
501 | i_shift_offset = DIM3*shiftidx[iidx]; |
502 | |
503 | /* Load limits for loop over neighbors */ |
504 | j_index_start = jindex[iidx]; |
505 | j_index_end = jindex[iidx+1]; |
506 | |
507 | /* Get outer coordinate index */ |
508 | inr = iinr[iidx]; |
509 | i_coord_offset = DIM3*inr; |
510 | |
511 | /* Load i particle coords and add shift vector */ |
512 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
513 | |
514 | fix0 = _mm_setzero_ps(); |
515 | fiy0 = _mm_setzero_ps(); |
516 | fiz0 = _mm_setzero_ps(); |
517 | |
518 | /* Load parameters for i particles */ |
519 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
520 | |
521 | /* Start inner kernel loop */ |
522 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
523 | { |
524 | |
525 | /* Get j neighbor index, and coordinate index */ |
526 | jnrA = jjnr[jidx]; |
527 | jnrB = jjnr[jidx+1]; |
528 | jnrC = jjnr[jidx+2]; |
529 | jnrD = jjnr[jidx+3]; |
530 | j_coord_offsetA = DIM3*jnrA; |
531 | j_coord_offsetB = DIM3*jnrB; |
532 | j_coord_offsetC = DIM3*jnrC; |
533 | j_coord_offsetD = DIM3*jnrD; |
534 | |
535 | /* load j atom coordinates */ |
536 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
537 | x+j_coord_offsetC,x+j_coord_offsetD, |
538 | &jx0,&jy0,&jz0); |
539 | |
540 | /* Calculate displacement vector */ |
541 | dx00 = _mm_sub_ps(ix0,jx0); |
542 | dy00 = _mm_sub_ps(iy0,jy0); |
543 | dz00 = _mm_sub_ps(iz0,jz0); |
544 | |
545 | /* Calculate squared distance and things based on it */ |
546 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
547 | |
548 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
549 | |
550 | /* Load parameters for j particles */ |
551 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
552 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
553 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
554 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
555 | |
556 | /************************** |
557 | * CALCULATE INTERACTIONS * |
558 | **************************/ |
559 | |
560 | r00 = _mm_mul_ps(rsq00,rinv00); |
561 | |
562 | /* Compute parameters for interactions between i and j atoms */ |
563 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
564 | vdwparam+vdwioffset0+vdwjidx0B, |
565 | vdwparam+vdwioffset0+vdwjidx0C, |
566 | vdwparam+vdwioffset0+vdwjidx0D, |
567 | &c6_00,&c12_00); |
568 | |
569 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
570 | rt = _mm_mul_ps(r00,vftabscale); |
571 | vfitab = _mm_cvttps_epi32(rt); |
572 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
573 | vfitab = _mm_slli_epi32(vfitab,3); |
574 | |
575 | /* CUBIC SPLINE TABLE DISPERSION */ |
576 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
577 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
578 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
579 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
580 | _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); |
581 | Heps = _mm_mul_ps(vfeps,H); |
582 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
583 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
584 | fvdw6 = _mm_mul_ps(c6_00,FF); |
585 | |
586 | /* CUBIC SPLINE TABLE REPULSION */ |
587 | vfitab = _mm_add_epi32(vfitab,ifour); |
588 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
589 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
590 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
591 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
592 | _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); |
593 | Heps = _mm_mul_ps(vfeps,H); |
594 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
595 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
596 | fvdw12 = _mm_mul_ps(c12_00,FF); |
597 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
598 | |
599 | fscal = fvdw; |
600 | |
601 | /* Calculate temporary vectorial force */ |
602 | tx = _mm_mul_ps(fscal,dx00); |
603 | ty = _mm_mul_ps(fscal,dy00); |
604 | tz = _mm_mul_ps(fscal,dz00); |
605 | |
606 | /* Update vectorial force */ |
607 | fix0 = _mm_add_ps(fix0,tx); |
608 | fiy0 = _mm_add_ps(fiy0,ty); |
609 | fiz0 = _mm_add_ps(fiz0,tz); |
610 | |
611 | fjptrA = f+j_coord_offsetA; |
612 | fjptrB = f+j_coord_offsetB; |
613 | fjptrC = f+j_coord_offsetC; |
614 | fjptrD = f+j_coord_offsetD; |
615 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
616 | |
617 | /* Inner loop uses 48 flops */ |
618 | } |
619 | |
620 | if(jidx<j_index_end) |
621 | { |
622 | |
623 | /* Get j neighbor index, and coordinate index */ |
624 | jnrlistA = jjnr[jidx]; |
625 | jnrlistB = jjnr[jidx+1]; |
626 | jnrlistC = jjnr[jidx+2]; |
627 | jnrlistD = jjnr[jidx+3]; |
628 | /* Sign of each element will be negative for non-real atoms. |
629 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
630 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
631 | */ |
632 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
633 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
634 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
635 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
636 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
637 | j_coord_offsetA = DIM3*jnrA; |
638 | j_coord_offsetB = DIM3*jnrB; |
639 | j_coord_offsetC = DIM3*jnrC; |
640 | j_coord_offsetD = DIM3*jnrD; |
641 | |
642 | /* load j atom coordinates */ |
643 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
644 | x+j_coord_offsetC,x+j_coord_offsetD, |
645 | &jx0,&jy0,&jz0); |
646 | |
647 | /* Calculate displacement vector */ |
648 | dx00 = _mm_sub_ps(ix0,jx0); |
649 | dy00 = _mm_sub_ps(iy0,jy0); |
650 | dz00 = _mm_sub_ps(iz0,jz0); |
651 | |
652 | /* Calculate squared distance and things based on it */ |
653 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
654 | |
655 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
656 | |
657 | /* Load parameters for j particles */ |
658 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
659 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
660 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
661 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
662 | |
663 | /************************** |
664 | * CALCULATE INTERACTIONS * |
665 | **************************/ |
666 | |
667 | r00 = _mm_mul_ps(rsq00,rinv00); |
668 | r00 = _mm_andnot_ps(dummy_mask,r00); |
669 | |
670 | /* Compute parameters for interactions between i and j atoms */ |
671 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
672 | vdwparam+vdwioffset0+vdwjidx0B, |
673 | vdwparam+vdwioffset0+vdwjidx0C, |
674 | vdwparam+vdwioffset0+vdwjidx0D, |
675 | &c6_00,&c12_00); |
676 | |
677 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
678 | rt = _mm_mul_ps(r00,vftabscale); |
679 | vfitab = _mm_cvttps_epi32(rt); |
680 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
681 | vfitab = _mm_slli_epi32(vfitab,3); |
682 | |
683 | /* CUBIC SPLINE TABLE DISPERSION */ |
684 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
685 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
686 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
687 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
688 | _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); |
689 | Heps = _mm_mul_ps(vfeps,H); |
690 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
691 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
692 | fvdw6 = _mm_mul_ps(c6_00,FF); |
693 | |
694 | /* CUBIC SPLINE TABLE REPULSION */ |
695 | vfitab = _mm_add_epi32(vfitab,ifour); |
696 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
697 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
698 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
699 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
700 | _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); |
701 | Heps = _mm_mul_ps(vfeps,H); |
702 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
703 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
704 | fvdw12 = _mm_mul_ps(c12_00,FF); |
705 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
706 | |
707 | fscal = fvdw; |
708 | |
709 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
710 | |
711 | /* Calculate temporary vectorial force */ |
712 | tx = _mm_mul_ps(fscal,dx00); |
713 | ty = _mm_mul_ps(fscal,dy00); |
714 | tz = _mm_mul_ps(fscal,dz00); |
715 | |
716 | /* Update vectorial force */ |
717 | fix0 = _mm_add_ps(fix0,tx); |
718 | fiy0 = _mm_add_ps(fiy0,ty); |
719 | fiz0 = _mm_add_ps(fiz0,tz); |
720 | |
721 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
722 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
723 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
724 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
725 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
726 | |
727 | /* Inner loop uses 49 flops */ |
728 | } |
729 | |
730 | /* End of innermost loop */ |
731 | |
732 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
733 | f+i_coord_offset,fshift+i_shift_offset); |
734 | |
735 | /* Increment number of inner iterations */ |
736 | inneriter += j_index_end - j_index_start; |
737 | |
738 | /* Outer loop uses 6 flops */ |
739 | } |
740 | |
741 | /* Increment number of outer iterations */ |
742 | outeriter += nri; |
743 | |
744 | /* Update outer/inner flops */ |
745 | |
746 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*49)(nrnb)->n[eNR_NBKERNEL_VDW_F] += outeriter*6 + inneriter*49; |
747 | } |