File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwCSTab_GeomP1P1_sse4_1_single.c |
Location: | line 136, column 5 |
Description: | Value stored to 'j_coord_offsetA' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
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_ElecEw_VdwCSTab_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: CubicSplineTable |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEw_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 | __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 | __m128i ewitab; |
103 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
104 | real *ewtab; |
105 | __m128 dummy_mask,cutoff_mask; |
106 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
107 | __m128 one = _mm_set1_ps(1.0); |
108 | __m128 two = _mm_set1_ps(2.0); |
109 | x = xx[0]; |
110 | f = ff[0]; |
111 | |
112 | nri = nlist->nri; |
113 | iinr = nlist->iinr; |
114 | jindex = nlist->jindex; |
115 | jjnr = nlist->jjnr; |
116 | shiftidx = nlist->shift; |
117 | gid = nlist->gid; |
118 | shiftvec = fr->shift_vec[0]; |
119 | fshift = fr->fshift[0]; |
120 | facel = _mm_set1_ps(fr->epsfac); |
121 | charge = mdatoms->chargeA; |
122 | nvdwtype = fr->ntype; |
123 | vdwparam = fr->nbfp; |
124 | vdwtype = mdatoms->typeA; |
125 | |
126 | vftab = kernel_data->table_vdw->data; |
127 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
128 | |
129 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
130 | ewtab = fr->ic->tabq_coul_FDV0; |
131 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
132 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
133 | |
134 | /* Avoid stupid compiler warnings */ |
135 | jnrA = jnrB = jnrC = jnrD = 0; |
136 | j_coord_offsetA = 0; |
Value stored to 'j_coord_offsetA' is never read | |
137 | j_coord_offsetB = 0; |
138 | j_coord_offsetC = 0; |
139 | j_coord_offsetD = 0; |
140 | |
141 | outeriter = 0; |
142 | inneriter = 0; |
143 | |
144 | for(iidx=0;iidx<4*DIM3;iidx++) |
145 | { |
146 | scratch[iidx] = 0.0; |
147 | } |
148 | |
149 | /* Start outer loop over neighborlists */ |
150 | for(iidx=0; iidx<nri; iidx++) |
151 | { |
152 | /* Load shift vector for this list */ |
153 | i_shift_offset = DIM3*shiftidx[iidx]; |
154 | |
155 | /* Load limits for loop over neighbors */ |
156 | j_index_start = jindex[iidx]; |
157 | j_index_end = jindex[iidx+1]; |
158 | |
159 | /* Get outer coordinate index */ |
160 | inr = iinr[iidx]; |
161 | i_coord_offset = DIM3*inr; |
162 | |
163 | /* Load i particle coords and add shift vector */ |
164 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
165 | |
166 | fix0 = _mm_setzero_ps(); |
167 | fiy0 = _mm_setzero_ps(); |
168 | fiz0 = _mm_setzero_ps(); |
169 | |
170 | /* Load parameters for i particles */ |
171 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
172 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
173 | |
174 | /* Reset potential sums */ |
175 | velecsum = _mm_setzero_ps(); |
176 | vvdwsum = _mm_setzero_ps(); |
177 | |
178 | /* Start inner kernel loop */ |
179 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
180 | { |
181 | |
182 | /* Get j neighbor index, and coordinate index */ |
183 | jnrA = jjnr[jidx]; |
184 | jnrB = jjnr[jidx+1]; |
185 | jnrC = jjnr[jidx+2]; |
186 | jnrD = jjnr[jidx+3]; |
187 | j_coord_offsetA = DIM3*jnrA; |
188 | j_coord_offsetB = DIM3*jnrB; |
189 | j_coord_offsetC = DIM3*jnrC; |
190 | j_coord_offsetD = DIM3*jnrD; |
191 | |
192 | /* load j atom coordinates */ |
193 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
194 | x+j_coord_offsetC,x+j_coord_offsetD, |
195 | &jx0,&jy0,&jz0); |
196 | |
197 | /* Calculate displacement vector */ |
198 | dx00 = _mm_sub_ps(ix0,jx0); |
199 | dy00 = _mm_sub_ps(iy0,jy0); |
200 | dz00 = _mm_sub_ps(iz0,jz0); |
201 | |
202 | /* Calculate squared distance and things based on it */ |
203 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
204 | |
205 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
206 | |
207 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
208 | |
209 | /* Load parameters for j particles */ |
210 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
211 | charge+jnrC+0,charge+jnrD+0); |
212 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
213 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
214 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
215 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
216 | |
217 | /************************** |
218 | * CALCULATE INTERACTIONS * |
219 | **************************/ |
220 | |
221 | r00 = _mm_mul_ps(rsq00,rinv00); |
222 | |
223 | /* Compute parameters for interactions between i and j atoms */ |
224 | qq00 = _mm_mul_ps(iq0,jq0); |
225 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
226 | vdwparam+vdwioffset0+vdwjidx0B, |
227 | vdwparam+vdwioffset0+vdwjidx0C, |
228 | vdwparam+vdwioffset0+vdwjidx0D, |
229 | &c6_00,&c12_00); |
230 | |
231 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
232 | rt = _mm_mul_ps(r00,vftabscale); |
233 | vfitab = _mm_cvttps_epi32(rt); |
234 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
235 | vfitab = _mm_slli_epi32(vfitab,3); |
236 | |
237 | /* EWALD ELECTROSTATICS */ |
238 | |
239 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
240 | ewrt = _mm_mul_ps(r00,ewtabscale); |
241 | ewitab = _mm_cvttps_epi32(ewrt); |
242 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
243 | ewitab = _mm_slli_epi32(ewitab,2); |
244 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
245 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
246 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
247 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
248 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
249 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
250 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
251 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
252 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
253 | |
254 | /* CUBIC SPLINE TABLE DISPERSION */ |
255 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
256 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
257 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
258 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
259 | _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); |
260 | Heps = _mm_mul_ps(vfeps,H); |
261 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
262 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
263 | vvdw6 = _mm_mul_ps(c6_00,VV); |
264 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
265 | fvdw6 = _mm_mul_ps(c6_00,FF); |
266 | |
267 | /* CUBIC SPLINE TABLE REPULSION */ |
268 | vfitab = _mm_add_epi32(vfitab,ifour); |
269 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
270 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
271 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
272 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
273 | _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); |
274 | Heps = _mm_mul_ps(vfeps,H); |
275 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
276 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
277 | vvdw12 = _mm_mul_ps(c12_00,VV); |
278 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
279 | fvdw12 = _mm_mul_ps(c12_00,FF); |
280 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
281 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
282 | |
283 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
284 | velecsum = _mm_add_ps(velecsum,velec); |
285 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
286 | |
287 | fscal = _mm_add_ps(felec,fvdw); |
288 | |
289 | /* Calculate temporary vectorial force */ |
290 | tx = _mm_mul_ps(fscal,dx00); |
291 | ty = _mm_mul_ps(fscal,dy00); |
292 | tz = _mm_mul_ps(fscal,dz00); |
293 | |
294 | /* Update vectorial force */ |
295 | fix0 = _mm_add_ps(fix0,tx); |
296 | fiy0 = _mm_add_ps(fiy0,ty); |
297 | fiz0 = _mm_add_ps(fiz0,tz); |
298 | |
299 | fjptrA = f+j_coord_offsetA; |
300 | fjptrB = f+j_coord_offsetB; |
301 | fjptrC = f+j_coord_offsetC; |
302 | fjptrD = f+j_coord_offsetD; |
303 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
304 | |
305 | /* Inner loop uses 75 flops */ |
306 | } |
307 | |
308 | if(jidx<j_index_end) |
309 | { |
310 | |
311 | /* Get j neighbor index, and coordinate index */ |
312 | jnrlistA = jjnr[jidx]; |
313 | jnrlistB = jjnr[jidx+1]; |
314 | jnrlistC = jjnr[jidx+2]; |
315 | jnrlistD = jjnr[jidx+3]; |
316 | /* Sign of each element will be negative for non-real atoms. |
317 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
318 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
319 | */ |
320 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
321 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
322 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
323 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
324 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
325 | j_coord_offsetA = DIM3*jnrA; |
326 | j_coord_offsetB = DIM3*jnrB; |
327 | j_coord_offsetC = DIM3*jnrC; |
328 | j_coord_offsetD = DIM3*jnrD; |
329 | |
330 | /* load j atom coordinates */ |
331 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
332 | x+j_coord_offsetC,x+j_coord_offsetD, |
333 | &jx0,&jy0,&jz0); |
334 | |
335 | /* Calculate displacement vector */ |
336 | dx00 = _mm_sub_ps(ix0,jx0); |
337 | dy00 = _mm_sub_ps(iy0,jy0); |
338 | dz00 = _mm_sub_ps(iz0,jz0); |
339 | |
340 | /* Calculate squared distance and things based on it */ |
341 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
342 | |
343 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
344 | |
345 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
346 | |
347 | /* Load parameters for j particles */ |
348 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
349 | charge+jnrC+0,charge+jnrD+0); |
350 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
351 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
352 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
353 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
354 | |
355 | /************************** |
356 | * CALCULATE INTERACTIONS * |
357 | **************************/ |
358 | |
359 | r00 = _mm_mul_ps(rsq00,rinv00); |
360 | r00 = _mm_andnot_ps(dummy_mask,r00); |
361 | |
362 | /* Compute parameters for interactions between i and j atoms */ |
363 | qq00 = _mm_mul_ps(iq0,jq0); |
364 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
365 | vdwparam+vdwioffset0+vdwjidx0B, |
366 | vdwparam+vdwioffset0+vdwjidx0C, |
367 | vdwparam+vdwioffset0+vdwjidx0D, |
368 | &c6_00,&c12_00); |
369 | |
370 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
371 | rt = _mm_mul_ps(r00,vftabscale); |
372 | vfitab = _mm_cvttps_epi32(rt); |
373 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
374 | vfitab = _mm_slli_epi32(vfitab,3); |
375 | |
376 | /* EWALD ELECTROSTATICS */ |
377 | |
378 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
379 | ewrt = _mm_mul_ps(r00,ewtabscale); |
380 | ewitab = _mm_cvttps_epi32(ewrt); |
381 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
382 | ewitab = _mm_slli_epi32(ewitab,2); |
383 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
384 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
385 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
386 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
387 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
388 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
389 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
390 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
391 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
392 | |
393 | /* CUBIC SPLINE TABLE DISPERSION */ |
394 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
395 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
396 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
397 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
398 | _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); |
399 | Heps = _mm_mul_ps(vfeps,H); |
400 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
401 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
402 | vvdw6 = _mm_mul_ps(c6_00,VV); |
403 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
404 | fvdw6 = _mm_mul_ps(c6_00,FF); |
405 | |
406 | /* CUBIC SPLINE TABLE REPULSION */ |
407 | vfitab = _mm_add_epi32(vfitab,ifour); |
408 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
409 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
410 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
411 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
412 | _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); |
413 | Heps = _mm_mul_ps(vfeps,H); |
414 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
415 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
416 | vvdw12 = _mm_mul_ps(c12_00,VV); |
417 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
418 | fvdw12 = _mm_mul_ps(c12_00,FF); |
419 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
420 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
421 | |
422 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
423 | velec = _mm_andnot_ps(dummy_mask,velec); |
424 | velecsum = _mm_add_ps(velecsum,velec); |
425 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
426 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
427 | |
428 | fscal = _mm_add_ps(felec,fvdw); |
429 | |
430 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
431 | |
432 | /* Calculate temporary vectorial force */ |
433 | tx = _mm_mul_ps(fscal,dx00); |
434 | ty = _mm_mul_ps(fscal,dy00); |
435 | tz = _mm_mul_ps(fscal,dz00); |
436 | |
437 | /* Update vectorial force */ |
438 | fix0 = _mm_add_ps(fix0,tx); |
439 | fiy0 = _mm_add_ps(fiy0,ty); |
440 | fiz0 = _mm_add_ps(fiz0,tz); |
441 | |
442 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
443 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
444 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
445 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
446 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
447 | |
448 | /* Inner loop uses 76 flops */ |
449 | } |
450 | |
451 | /* End of innermost loop */ |
452 | |
453 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
454 | f+i_coord_offset,fshift+i_shift_offset); |
455 | |
456 | ggid = gid[iidx]; |
457 | /* Update potential energies */ |
458 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
459 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
460 | |
461 | /* Increment number of inner iterations */ |
462 | inneriter += j_index_end - j_index_start; |
463 | |
464 | /* Outer loop uses 9 flops */ |
465 | } |
466 | |
467 | /* Increment number of outer iterations */ |
468 | outeriter += nri; |
469 | |
470 | /* Update outer/inner flops */ |
471 | |
472 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*76)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*9 + inneriter *76; |
473 | } |
474 | /* |
475 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_sse4_1_single |
476 | * Electrostatics interaction: Ewald |
477 | * VdW interaction: CubicSplineTable |
478 | * Geometry: Particle-Particle |
479 | * Calculate force/pot: Force |
480 | */ |
481 | void |
482 | nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_sse4_1_single |
483 | (t_nblist * gmx_restrict nlist, |
484 | rvec * gmx_restrict xx, |
485 | rvec * gmx_restrict ff, |
486 | t_forcerec * gmx_restrict fr, |
487 | t_mdatoms * gmx_restrict mdatoms, |
488 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
489 | t_nrnb * gmx_restrict nrnb) |
490 | { |
491 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
492 | * just 0 for non-waters. |
493 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
494 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
495 | */ |
496 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
497 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
498 | int jnrA,jnrB,jnrC,jnrD; |
499 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
500 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
501 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
502 | real rcutoff_scalar; |
503 | real *shiftvec,*fshift,*x,*f; |
504 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
505 | real scratch[4*DIM3]; |
506 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
507 | int vdwioffset0; |
508 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
509 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
510 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
511 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
512 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
513 | real *charge; |
514 | int nvdwtype; |
515 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
516 | int *vdwtype; |
517 | real *vdwparam; |
518 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
519 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
520 | __m128i vfitab; |
521 | __m128i ifour = _mm_set1_epi32(4); |
522 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
523 | real *vftab; |
524 | __m128i ewitab; |
525 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
526 | real *ewtab; |
527 | __m128 dummy_mask,cutoff_mask; |
528 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
529 | __m128 one = _mm_set1_ps(1.0); |
530 | __m128 two = _mm_set1_ps(2.0); |
531 | x = xx[0]; |
532 | f = ff[0]; |
533 | |
534 | nri = nlist->nri; |
535 | iinr = nlist->iinr; |
536 | jindex = nlist->jindex; |
537 | jjnr = nlist->jjnr; |
538 | shiftidx = nlist->shift; |
539 | gid = nlist->gid; |
540 | shiftvec = fr->shift_vec[0]; |
541 | fshift = fr->fshift[0]; |
542 | facel = _mm_set1_ps(fr->epsfac); |
543 | charge = mdatoms->chargeA; |
544 | nvdwtype = fr->ntype; |
545 | vdwparam = fr->nbfp; |
546 | vdwtype = mdatoms->typeA; |
547 | |
548 | vftab = kernel_data->table_vdw->data; |
549 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
550 | |
551 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
552 | ewtab = fr->ic->tabq_coul_F; |
553 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
554 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
555 | |
556 | /* Avoid stupid compiler warnings */ |
557 | jnrA = jnrB = jnrC = jnrD = 0; |
558 | j_coord_offsetA = 0; |
559 | j_coord_offsetB = 0; |
560 | j_coord_offsetC = 0; |
561 | j_coord_offsetD = 0; |
562 | |
563 | outeriter = 0; |
564 | inneriter = 0; |
565 | |
566 | for(iidx=0;iidx<4*DIM3;iidx++) |
567 | { |
568 | scratch[iidx] = 0.0; |
569 | } |
570 | |
571 | /* Start outer loop over neighborlists */ |
572 | for(iidx=0; iidx<nri; iidx++) |
573 | { |
574 | /* Load shift vector for this list */ |
575 | i_shift_offset = DIM3*shiftidx[iidx]; |
576 | |
577 | /* Load limits for loop over neighbors */ |
578 | j_index_start = jindex[iidx]; |
579 | j_index_end = jindex[iidx+1]; |
580 | |
581 | /* Get outer coordinate index */ |
582 | inr = iinr[iidx]; |
583 | i_coord_offset = DIM3*inr; |
584 | |
585 | /* Load i particle coords and add shift vector */ |
586 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
587 | |
588 | fix0 = _mm_setzero_ps(); |
589 | fiy0 = _mm_setzero_ps(); |
590 | fiz0 = _mm_setzero_ps(); |
591 | |
592 | /* Load parameters for i particles */ |
593 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
594 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
595 | |
596 | /* Start inner kernel loop */ |
597 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
598 | { |
599 | |
600 | /* Get j neighbor index, and coordinate index */ |
601 | jnrA = jjnr[jidx]; |
602 | jnrB = jjnr[jidx+1]; |
603 | jnrC = jjnr[jidx+2]; |
604 | jnrD = jjnr[jidx+3]; |
605 | j_coord_offsetA = DIM3*jnrA; |
606 | j_coord_offsetB = DIM3*jnrB; |
607 | j_coord_offsetC = DIM3*jnrC; |
608 | j_coord_offsetD = DIM3*jnrD; |
609 | |
610 | /* load j atom coordinates */ |
611 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
612 | x+j_coord_offsetC,x+j_coord_offsetD, |
613 | &jx0,&jy0,&jz0); |
614 | |
615 | /* Calculate displacement vector */ |
616 | dx00 = _mm_sub_ps(ix0,jx0); |
617 | dy00 = _mm_sub_ps(iy0,jy0); |
618 | dz00 = _mm_sub_ps(iz0,jz0); |
619 | |
620 | /* Calculate squared distance and things based on it */ |
621 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
622 | |
623 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
624 | |
625 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
626 | |
627 | /* Load parameters for j particles */ |
628 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
629 | charge+jnrC+0,charge+jnrD+0); |
630 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
631 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
632 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
633 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
634 | |
635 | /************************** |
636 | * CALCULATE INTERACTIONS * |
637 | **************************/ |
638 | |
639 | r00 = _mm_mul_ps(rsq00,rinv00); |
640 | |
641 | /* Compute parameters for interactions between i and j atoms */ |
642 | qq00 = _mm_mul_ps(iq0,jq0); |
643 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
644 | vdwparam+vdwioffset0+vdwjidx0B, |
645 | vdwparam+vdwioffset0+vdwjidx0C, |
646 | vdwparam+vdwioffset0+vdwjidx0D, |
647 | &c6_00,&c12_00); |
648 | |
649 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
650 | rt = _mm_mul_ps(r00,vftabscale); |
651 | vfitab = _mm_cvttps_epi32(rt); |
652 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
653 | vfitab = _mm_slli_epi32(vfitab,3); |
654 | |
655 | /* EWALD ELECTROSTATICS */ |
656 | |
657 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
658 | ewrt = _mm_mul_ps(r00,ewtabscale); |
659 | ewitab = _mm_cvttps_epi32(ewrt); |
660 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
661 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
662 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
663 | &ewtabF,&ewtabFn); |
664 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
665 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
666 | |
667 | /* CUBIC SPLINE TABLE DISPERSION */ |
668 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
669 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
670 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
671 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
672 | _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); |
673 | Heps = _mm_mul_ps(vfeps,H); |
674 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
675 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
676 | fvdw6 = _mm_mul_ps(c6_00,FF); |
677 | |
678 | /* CUBIC SPLINE TABLE REPULSION */ |
679 | vfitab = _mm_add_epi32(vfitab,ifour); |
680 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
681 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
682 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
683 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
684 | _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); |
685 | Heps = _mm_mul_ps(vfeps,H); |
686 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
687 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
688 | fvdw12 = _mm_mul_ps(c12_00,FF); |
689 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
690 | |
691 | fscal = _mm_add_ps(felec,fvdw); |
692 | |
693 | /* Calculate temporary vectorial force */ |
694 | tx = _mm_mul_ps(fscal,dx00); |
695 | ty = _mm_mul_ps(fscal,dy00); |
696 | tz = _mm_mul_ps(fscal,dz00); |
697 | |
698 | /* Update vectorial force */ |
699 | fix0 = _mm_add_ps(fix0,tx); |
700 | fiy0 = _mm_add_ps(fiy0,ty); |
701 | fiz0 = _mm_add_ps(fiz0,tz); |
702 | |
703 | fjptrA = f+j_coord_offsetA; |
704 | fjptrB = f+j_coord_offsetB; |
705 | fjptrC = f+j_coord_offsetC; |
706 | fjptrD = f+j_coord_offsetD; |
707 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
708 | |
709 | /* Inner loop uses 62 flops */ |
710 | } |
711 | |
712 | if(jidx<j_index_end) |
713 | { |
714 | |
715 | /* Get j neighbor index, and coordinate index */ |
716 | jnrlistA = jjnr[jidx]; |
717 | jnrlistB = jjnr[jidx+1]; |
718 | jnrlistC = jjnr[jidx+2]; |
719 | jnrlistD = jjnr[jidx+3]; |
720 | /* Sign of each element will be negative for non-real atoms. |
721 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
722 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
723 | */ |
724 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
725 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
726 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
727 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
728 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
729 | j_coord_offsetA = DIM3*jnrA; |
730 | j_coord_offsetB = DIM3*jnrB; |
731 | j_coord_offsetC = DIM3*jnrC; |
732 | j_coord_offsetD = DIM3*jnrD; |
733 | |
734 | /* load j atom coordinates */ |
735 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
736 | x+j_coord_offsetC,x+j_coord_offsetD, |
737 | &jx0,&jy0,&jz0); |
738 | |
739 | /* Calculate displacement vector */ |
740 | dx00 = _mm_sub_ps(ix0,jx0); |
741 | dy00 = _mm_sub_ps(iy0,jy0); |
742 | dz00 = _mm_sub_ps(iz0,jz0); |
743 | |
744 | /* Calculate squared distance and things based on it */ |
745 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
746 | |
747 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
748 | |
749 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
750 | |
751 | /* Load parameters for j particles */ |
752 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
753 | charge+jnrC+0,charge+jnrD+0); |
754 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
755 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
756 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
757 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
758 | |
759 | /************************** |
760 | * CALCULATE INTERACTIONS * |
761 | **************************/ |
762 | |
763 | r00 = _mm_mul_ps(rsq00,rinv00); |
764 | r00 = _mm_andnot_ps(dummy_mask,r00); |
765 | |
766 | /* Compute parameters for interactions between i and j atoms */ |
767 | qq00 = _mm_mul_ps(iq0,jq0); |
768 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
769 | vdwparam+vdwioffset0+vdwjidx0B, |
770 | vdwparam+vdwioffset0+vdwjidx0C, |
771 | vdwparam+vdwioffset0+vdwjidx0D, |
772 | &c6_00,&c12_00); |
773 | |
774 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
775 | rt = _mm_mul_ps(r00,vftabscale); |
776 | vfitab = _mm_cvttps_epi32(rt); |
777 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
778 | vfitab = _mm_slli_epi32(vfitab,3); |
779 | |
780 | /* EWALD ELECTROSTATICS */ |
781 | |
782 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
783 | ewrt = _mm_mul_ps(r00,ewtabscale); |
784 | ewitab = _mm_cvttps_epi32(ewrt); |
785 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
786 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
787 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
788 | &ewtabF,&ewtabFn); |
789 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
790 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
791 | |
792 | /* CUBIC SPLINE TABLE DISPERSION */ |
793 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
794 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
795 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
796 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
797 | _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); |
798 | Heps = _mm_mul_ps(vfeps,H); |
799 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
800 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
801 | fvdw6 = _mm_mul_ps(c6_00,FF); |
802 | |
803 | /* CUBIC SPLINE TABLE REPULSION */ |
804 | vfitab = _mm_add_epi32(vfitab,ifour); |
805 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
806 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
807 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
808 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
809 | _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); |
810 | Heps = _mm_mul_ps(vfeps,H); |
811 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
812 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
813 | fvdw12 = _mm_mul_ps(c12_00,FF); |
814 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
815 | |
816 | fscal = _mm_add_ps(felec,fvdw); |
817 | |
818 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
819 | |
820 | /* Calculate temporary vectorial force */ |
821 | tx = _mm_mul_ps(fscal,dx00); |
822 | ty = _mm_mul_ps(fscal,dy00); |
823 | tz = _mm_mul_ps(fscal,dz00); |
824 | |
825 | /* Update vectorial force */ |
826 | fix0 = _mm_add_ps(fix0,tx); |
827 | fiy0 = _mm_add_ps(fiy0,ty); |
828 | fiz0 = _mm_add_ps(fiz0,tz); |
829 | |
830 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
831 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
832 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
833 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
834 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
835 | |
836 | /* Inner loop uses 63 flops */ |
837 | } |
838 | |
839 | /* End of innermost loop */ |
840 | |
841 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
842 | f+i_coord_offset,fshift+i_shift_offset); |
843 | |
844 | /* Increment number of inner iterations */ |
845 | inneriter += j_index_end - j_index_start; |
846 | |
847 | /* Outer loop uses 7 flops */ |
848 | } |
849 | |
850 | /* Increment number of outer iterations */ |
851 | outeriter += nri; |
852 | |
853 | /* Update outer/inner flops */ |
854 | |
855 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*63)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*7 + inneriter *63; |
856 | } |