File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecGB_VdwCSTab_GeomP1P1_sse4_1_single.c |
Location: | line 569, column 22 |
Description: | Value stored to 'one_sixth' during its initialization is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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_ElecGB_VdwCSTab_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: GeneralizedBorn |
55 | * VdW interaction: CubicSplineTable |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecGB_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 | __m128i gbitab; |
93 | __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp; |
94 | __m128 minushalf = _mm_set1_ps(-0.5); |
95 | real *invsqrta,*dvda,*gbtab; |
96 | int nvdwtype; |
97 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
98 | int *vdwtype; |
99 | real *vdwparam; |
100 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
101 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
102 | __m128i vfitab; |
103 | __m128i ifour = _mm_set1_epi32(4); |
104 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
105 | real *vftab; |
106 | __m128 dummy_mask,cutoff_mask; |
107 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
108 | __m128 one = _mm_set1_ps(1.0); |
109 | __m128 two = _mm_set1_ps(2.0); |
110 | x = xx[0]; |
111 | f = ff[0]; |
112 | |
113 | nri = nlist->nri; |
114 | iinr = nlist->iinr; |
115 | jindex = nlist->jindex; |
116 | jjnr = nlist->jjnr; |
117 | shiftidx = nlist->shift; |
118 | gid = nlist->gid; |
119 | shiftvec = fr->shift_vec[0]; |
120 | fshift = fr->fshift[0]; |
121 | facel = _mm_set1_ps(fr->epsfac); |
122 | charge = mdatoms->chargeA; |
123 | nvdwtype = fr->ntype; |
124 | vdwparam = fr->nbfp; |
125 | vdwtype = mdatoms->typeA; |
126 | |
127 | vftab = kernel_data->table_vdw->data; |
128 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
129 | |
130 | invsqrta = fr->invsqrta; |
131 | dvda = fr->dvda; |
132 | gbtabscale = _mm_set1_ps(fr->gbtab.scale); |
133 | gbtab = fr->gbtab.data; |
134 | gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent)); |
135 | |
136 | /* Avoid stupid compiler warnings */ |
137 | jnrA = jnrB = jnrC = jnrD = 0; |
138 | j_coord_offsetA = 0; |
139 | j_coord_offsetB = 0; |
140 | j_coord_offsetC = 0; |
141 | j_coord_offsetD = 0; |
142 | |
143 | outeriter = 0; |
144 | inneriter = 0; |
145 | |
146 | for(iidx=0;iidx<4*DIM3;iidx++) |
147 | { |
148 | scratch[iidx] = 0.0; |
149 | } |
150 | |
151 | /* Start outer loop over neighborlists */ |
152 | for(iidx=0; iidx<nri; iidx++) |
153 | { |
154 | /* Load shift vector for this list */ |
155 | i_shift_offset = DIM3*shiftidx[iidx]; |
156 | |
157 | /* Load limits for loop over neighbors */ |
158 | j_index_start = jindex[iidx]; |
159 | j_index_end = jindex[iidx+1]; |
160 | |
161 | /* Get outer coordinate index */ |
162 | inr = iinr[iidx]; |
163 | i_coord_offset = DIM3*inr; |
164 | |
165 | /* Load i particle coords and add shift vector */ |
166 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
167 | |
168 | fix0 = _mm_setzero_ps(); |
169 | fiy0 = _mm_setzero_ps(); |
170 | fiz0 = _mm_setzero_ps(); |
171 | |
172 | /* Load parameters for i particles */ |
173 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
174 | isai0 = _mm_load1_ps(invsqrta+inr+0); |
175 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
176 | |
177 | /* Reset potential sums */ |
178 | velecsum = _mm_setzero_ps(); |
179 | vgbsum = _mm_setzero_ps(); |
180 | vvdwsum = _mm_setzero_ps(); |
181 | dvdasum = _mm_setzero_ps(); |
182 | |
183 | /* Start inner kernel loop */ |
184 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
185 | { |
186 | |
187 | /* Get j neighbor index, and coordinate index */ |
188 | jnrA = jjnr[jidx]; |
189 | jnrB = jjnr[jidx+1]; |
190 | jnrC = jjnr[jidx+2]; |
191 | jnrD = jjnr[jidx+3]; |
192 | j_coord_offsetA = DIM3*jnrA; |
193 | j_coord_offsetB = DIM3*jnrB; |
194 | j_coord_offsetC = DIM3*jnrC; |
195 | j_coord_offsetD = DIM3*jnrD; |
196 | |
197 | /* load j atom coordinates */ |
198 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
199 | x+j_coord_offsetC,x+j_coord_offsetD, |
200 | &jx0,&jy0,&jz0); |
201 | |
202 | /* Calculate displacement vector */ |
203 | dx00 = _mm_sub_ps(ix0,jx0); |
204 | dy00 = _mm_sub_ps(iy0,jy0); |
205 | dz00 = _mm_sub_ps(iz0,jz0); |
206 | |
207 | /* Calculate squared distance and things based on it */ |
208 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
209 | |
210 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
211 | |
212 | /* Load parameters for j particles */ |
213 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
214 | charge+jnrC+0,charge+jnrD+0); |
215 | isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0, |
216 | invsqrta+jnrC+0,invsqrta+jnrD+0); |
217 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
218 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
219 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
220 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
221 | |
222 | /************************** |
223 | * CALCULATE INTERACTIONS * |
224 | **************************/ |
225 | |
226 | r00 = _mm_mul_ps(rsq00,rinv00); |
227 | |
228 | /* Compute parameters for interactions between i and j atoms */ |
229 | qq00 = _mm_mul_ps(iq0,jq0); |
230 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
231 | vdwparam+vdwioffset0+vdwjidx0B, |
232 | vdwparam+vdwioffset0+vdwjidx0C, |
233 | vdwparam+vdwioffset0+vdwjidx0D, |
234 | &c6_00,&c12_00); |
235 | |
236 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
237 | rt = _mm_mul_ps(r00,vftabscale); |
238 | vfitab = _mm_cvttps_epi32(rt); |
239 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
240 | vfitab = _mm_slli_epi32(vfitab,3); |
241 | |
242 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
243 | isaprod = _mm_mul_ps(isai0,isaj0); |
244 | gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff))); |
245 | gbscale = _mm_mul_ps(isaprod,gbtabscale); |
246 | |
247 | /* Calculate generalized born table index - this is a separate table from the normal one, |
248 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
249 | */ |
250 | rt = _mm_mul_ps(r00,gbscale); |
251 | gbitab = _mm_cvttps_epi32(rt); |
252 | gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
253 | gbitab = _mm_slli_epi32(gbitab,2); |
254 | Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(0) & 3];})) ); |
255 | F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(1) & 3];})) ); |
256 | G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(2) & 3];})) ); |
257 | H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(3) & 3];})) ); |
258 | _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); |
259 | Heps = _mm_mul_ps(gbeps,H); |
260 | Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps))); |
261 | VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp)); |
262 | vgb = _mm_mul_ps(gbqqfactor,VV); |
263 | |
264 | FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
265 | fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale)); |
266 | dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00))); |
267 | dvdasum = _mm_add_ps(dvdasum,dvdatmp); |
268 | fjptrA = dvda+jnrA; |
269 | fjptrB = dvda+jnrB; |
270 | fjptrC = dvda+jnrC; |
271 | fjptrD = dvda+jnrD; |
272 | gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0))); |
273 | velec = _mm_mul_ps(qq00,rinv00); |
274 | felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00); |
275 | |
276 | /* CUBIC SPLINE TABLE DISPERSION */ |
277 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
278 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
279 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
280 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
281 | _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); |
282 | Heps = _mm_mul_ps(vfeps,H); |
283 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
284 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
285 | vvdw6 = _mm_mul_ps(c6_00,VV); |
286 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
287 | fvdw6 = _mm_mul_ps(c6_00,FF); |
288 | |
289 | /* CUBIC SPLINE TABLE REPULSION */ |
290 | vfitab = _mm_add_epi32(vfitab,ifour); |
291 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
292 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
293 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
294 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
295 | _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); |
296 | Heps = _mm_mul_ps(vfeps,H); |
297 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
298 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
299 | vvdw12 = _mm_mul_ps(c12_00,VV); |
300 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
301 | fvdw12 = _mm_mul_ps(c12_00,FF); |
302 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
303 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
304 | |
305 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
306 | velecsum = _mm_add_ps(velecsum,velec); |
307 | vgbsum = _mm_add_ps(vgbsum,vgb); |
308 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
309 | |
310 | fscal = _mm_add_ps(felec,fvdw); |
311 | |
312 | /* Calculate temporary vectorial force */ |
313 | tx = _mm_mul_ps(fscal,dx00); |
314 | ty = _mm_mul_ps(fscal,dy00); |
315 | tz = _mm_mul_ps(fscal,dz00); |
316 | |
317 | /* Update vectorial force */ |
318 | fix0 = _mm_add_ps(fix0,tx); |
319 | fiy0 = _mm_add_ps(fiy0,ty); |
320 | fiz0 = _mm_add_ps(fiz0,tz); |
321 | |
322 | fjptrA = f+j_coord_offsetA; |
323 | fjptrB = f+j_coord_offsetB; |
324 | fjptrC = f+j_coord_offsetC; |
325 | fjptrD = f+j_coord_offsetD; |
326 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
327 | |
328 | /* Inner loop uses 92 flops */ |
329 | } |
330 | |
331 | if(jidx<j_index_end) |
332 | { |
333 | |
334 | /* Get j neighbor index, and coordinate index */ |
335 | jnrlistA = jjnr[jidx]; |
336 | jnrlistB = jjnr[jidx+1]; |
337 | jnrlistC = jjnr[jidx+2]; |
338 | jnrlistD = jjnr[jidx+3]; |
339 | /* Sign of each element will be negative for non-real atoms. |
340 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
341 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
342 | */ |
343 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
344 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
345 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
346 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
347 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
348 | j_coord_offsetA = DIM3*jnrA; |
349 | j_coord_offsetB = DIM3*jnrB; |
350 | j_coord_offsetC = DIM3*jnrC; |
351 | j_coord_offsetD = DIM3*jnrD; |
352 | |
353 | /* load j atom coordinates */ |
354 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
355 | x+j_coord_offsetC,x+j_coord_offsetD, |
356 | &jx0,&jy0,&jz0); |
357 | |
358 | /* Calculate displacement vector */ |
359 | dx00 = _mm_sub_ps(ix0,jx0); |
360 | dy00 = _mm_sub_ps(iy0,jy0); |
361 | dz00 = _mm_sub_ps(iz0,jz0); |
362 | |
363 | /* Calculate squared distance and things based on it */ |
364 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
365 | |
366 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
367 | |
368 | /* Load parameters for j particles */ |
369 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
370 | charge+jnrC+0,charge+jnrD+0); |
371 | isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0, |
372 | invsqrta+jnrC+0,invsqrta+jnrD+0); |
373 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
374 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
375 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
376 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
377 | |
378 | /************************** |
379 | * CALCULATE INTERACTIONS * |
380 | **************************/ |
381 | |
382 | r00 = _mm_mul_ps(rsq00,rinv00); |
383 | r00 = _mm_andnot_ps(dummy_mask,r00); |
384 | |
385 | /* Compute parameters for interactions between i and j atoms */ |
386 | qq00 = _mm_mul_ps(iq0,jq0); |
387 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
388 | vdwparam+vdwioffset0+vdwjidx0B, |
389 | vdwparam+vdwioffset0+vdwjidx0C, |
390 | vdwparam+vdwioffset0+vdwjidx0D, |
391 | &c6_00,&c12_00); |
392 | |
393 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
394 | rt = _mm_mul_ps(r00,vftabscale); |
395 | vfitab = _mm_cvttps_epi32(rt); |
396 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
397 | vfitab = _mm_slli_epi32(vfitab,3); |
398 | |
399 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
400 | isaprod = _mm_mul_ps(isai0,isaj0); |
401 | gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff))); |
402 | gbscale = _mm_mul_ps(isaprod,gbtabscale); |
403 | |
404 | /* Calculate generalized born table index - this is a separate table from the normal one, |
405 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
406 | */ |
407 | rt = _mm_mul_ps(r00,gbscale); |
408 | gbitab = _mm_cvttps_epi32(rt); |
409 | gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
410 | gbitab = _mm_slli_epi32(gbitab,2); |
411 | Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(0) & 3];})) ); |
412 | F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(1) & 3];})) ); |
413 | G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(2) & 3];})) ); |
414 | H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(3) & 3];})) ); |
415 | _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); |
416 | Heps = _mm_mul_ps(gbeps,H); |
417 | Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps))); |
418 | VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp)); |
419 | vgb = _mm_mul_ps(gbqqfactor,VV); |
420 | |
421 | FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
422 | fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale)); |
423 | dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00))); |
424 | dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp); |
425 | dvdasum = _mm_add_ps(dvdasum,dvdatmp); |
426 | /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */ |
427 | fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch; |
428 | fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch; |
429 | fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch; |
430 | fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch; |
431 | gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0))); |
432 | velec = _mm_mul_ps(qq00,rinv00); |
433 | felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00); |
434 | |
435 | /* CUBIC SPLINE TABLE DISPERSION */ |
436 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
437 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
438 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
439 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
440 | _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); |
441 | Heps = _mm_mul_ps(vfeps,H); |
442 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
443 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
444 | vvdw6 = _mm_mul_ps(c6_00,VV); |
445 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
446 | fvdw6 = _mm_mul_ps(c6_00,FF); |
447 | |
448 | /* CUBIC SPLINE TABLE REPULSION */ |
449 | vfitab = _mm_add_epi32(vfitab,ifour); |
450 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
451 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
452 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
453 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
454 | _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); |
455 | Heps = _mm_mul_ps(vfeps,H); |
456 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
457 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
458 | vvdw12 = _mm_mul_ps(c12_00,VV); |
459 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
460 | fvdw12 = _mm_mul_ps(c12_00,FF); |
461 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
462 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
463 | |
464 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
465 | velec = _mm_andnot_ps(dummy_mask,velec); |
466 | velecsum = _mm_add_ps(velecsum,velec); |
467 | vgb = _mm_andnot_ps(dummy_mask,vgb); |
468 | vgbsum = _mm_add_ps(vgbsum,vgb); |
469 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
470 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
471 | |
472 | fscal = _mm_add_ps(felec,fvdw); |
473 | |
474 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
475 | |
476 | /* Calculate temporary vectorial force */ |
477 | tx = _mm_mul_ps(fscal,dx00); |
478 | ty = _mm_mul_ps(fscal,dy00); |
479 | tz = _mm_mul_ps(fscal,dz00); |
480 | |
481 | /* Update vectorial force */ |
482 | fix0 = _mm_add_ps(fix0,tx); |
483 | fiy0 = _mm_add_ps(fiy0,ty); |
484 | fiz0 = _mm_add_ps(fiz0,tz); |
485 | |
486 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
487 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
488 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
489 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
490 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
491 | |
492 | /* Inner loop uses 93 flops */ |
493 | } |
494 | |
495 | /* End of innermost loop */ |
496 | |
497 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
498 | f+i_coord_offset,fshift+i_shift_offset); |
499 | |
500 | ggid = gid[iidx]; |
501 | /* Update potential energies */ |
502 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
503 | gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid); |
504 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
505 | dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0)); |
506 | gmx_mm_update_1pot_ps(dvdasum,dvda+inr); |
507 | |
508 | /* Increment number of inner iterations */ |
509 | inneriter += j_index_end - j_index_start; |
510 | |
511 | /* Outer loop uses 10 flops */ |
512 | } |
513 | |
514 | /* Increment number of outer iterations */ |
515 | outeriter += nri; |
516 | |
517 | /* Update outer/inner flops */ |
518 | |
519 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*93)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*10 + inneriter *93; |
520 | } |
521 | /* |
522 | * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse4_1_single |
523 | * Electrostatics interaction: GeneralizedBorn |
524 | * VdW interaction: CubicSplineTable |
525 | * Geometry: Particle-Particle |
526 | * Calculate force/pot: Force |
527 | */ |
528 | void |
529 | nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse4_1_single |
530 | (t_nblist * gmx_restrict nlist, |
531 | rvec * gmx_restrict xx, |
532 | rvec * gmx_restrict ff, |
533 | t_forcerec * gmx_restrict fr, |
534 | t_mdatoms * gmx_restrict mdatoms, |
535 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
536 | t_nrnb * gmx_restrict nrnb) |
537 | { |
538 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
539 | * just 0 for non-waters. |
540 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
541 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
542 | */ |
543 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
544 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
545 | int jnrA,jnrB,jnrC,jnrD; |
546 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
547 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
548 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
549 | real rcutoff_scalar; |
550 | real *shiftvec,*fshift,*x,*f; |
551 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
552 | real scratch[4*DIM3]; |
553 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
554 | int vdwioffset0; |
555 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
556 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
557 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
558 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
559 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
560 | real *charge; |
561 | __m128i gbitab; |
562 | __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp; |
563 | __m128 minushalf = _mm_set1_ps(-0.5); |
564 | real *invsqrta,*dvda,*gbtab; |
565 | int nvdwtype; |
566 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
567 | int *vdwtype; |
568 | real *vdwparam; |
569 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
Value stored to 'one_sixth' during its initialization is never read | |
570 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
571 | __m128i vfitab; |
572 | __m128i ifour = _mm_set1_epi32(4); |
573 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
574 | real *vftab; |
575 | __m128 dummy_mask,cutoff_mask; |
576 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
577 | __m128 one = _mm_set1_ps(1.0); |
578 | __m128 two = _mm_set1_ps(2.0); |
579 | x = xx[0]; |
580 | f = ff[0]; |
581 | |
582 | nri = nlist->nri; |
583 | iinr = nlist->iinr; |
584 | jindex = nlist->jindex; |
585 | jjnr = nlist->jjnr; |
586 | shiftidx = nlist->shift; |
587 | gid = nlist->gid; |
588 | shiftvec = fr->shift_vec[0]; |
589 | fshift = fr->fshift[0]; |
590 | facel = _mm_set1_ps(fr->epsfac); |
591 | charge = mdatoms->chargeA; |
592 | nvdwtype = fr->ntype; |
593 | vdwparam = fr->nbfp; |
594 | vdwtype = mdatoms->typeA; |
595 | |
596 | vftab = kernel_data->table_vdw->data; |
597 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
598 | |
599 | invsqrta = fr->invsqrta; |
600 | dvda = fr->dvda; |
601 | gbtabscale = _mm_set1_ps(fr->gbtab.scale); |
602 | gbtab = fr->gbtab.data; |
603 | gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent)); |
604 | |
605 | /* Avoid stupid compiler warnings */ |
606 | jnrA = jnrB = jnrC = jnrD = 0; |
607 | j_coord_offsetA = 0; |
608 | j_coord_offsetB = 0; |
609 | j_coord_offsetC = 0; |
610 | j_coord_offsetD = 0; |
611 | |
612 | outeriter = 0; |
613 | inneriter = 0; |
614 | |
615 | for(iidx=0;iidx<4*DIM3;iidx++) |
616 | { |
617 | scratch[iidx] = 0.0; |
618 | } |
619 | |
620 | /* Start outer loop over neighborlists */ |
621 | for(iidx=0; iidx<nri; iidx++) |
622 | { |
623 | /* Load shift vector for this list */ |
624 | i_shift_offset = DIM3*shiftidx[iidx]; |
625 | |
626 | /* Load limits for loop over neighbors */ |
627 | j_index_start = jindex[iidx]; |
628 | j_index_end = jindex[iidx+1]; |
629 | |
630 | /* Get outer coordinate index */ |
631 | inr = iinr[iidx]; |
632 | i_coord_offset = DIM3*inr; |
633 | |
634 | /* Load i particle coords and add shift vector */ |
635 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
636 | |
637 | fix0 = _mm_setzero_ps(); |
638 | fiy0 = _mm_setzero_ps(); |
639 | fiz0 = _mm_setzero_ps(); |
640 | |
641 | /* Load parameters for i particles */ |
642 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
643 | isai0 = _mm_load1_ps(invsqrta+inr+0); |
644 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
645 | |
646 | dvdasum = _mm_setzero_ps(); |
647 | |
648 | /* Start inner kernel loop */ |
649 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
650 | { |
651 | |
652 | /* Get j neighbor index, and coordinate index */ |
653 | jnrA = jjnr[jidx]; |
654 | jnrB = jjnr[jidx+1]; |
655 | jnrC = jjnr[jidx+2]; |
656 | jnrD = jjnr[jidx+3]; |
657 | j_coord_offsetA = DIM3*jnrA; |
658 | j_coord_offsetB = DIM3*jnrB; |
659 | j_coord_offsetC = DIM3*jnrC; |
660 | j_coord_offsetD = DIM3*jnrD; |
661 | |
662 | /* load j atom coordinates */ |
663 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
664 | x+j_coord_offsetC,x+j_coord_offsetD, |
665 | &jx0,&jy0,&jz0); |
666 | |
667 | /* Calculate displacement vector */ |
668 | dx00 = _mm_sub_ps(ix0,jx0); |
669 | dy00 = _mm_sub_ps(iy0,jy0); |
670 | dz00 = _mm_sub_ps(iz0,jz0); |
671 | |
672 | /* Calculate squared distance and things based on it */ |
673 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
674 | |
675 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
676 | |
677 | /* Load parameters for j particles */ |
678 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
679 | charge+jnrC+0,charge+jnrD+0); |
680 | isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0, |
681 | invsqrta+jnrC+0,invsqrta+jnrD+0); |
682 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
683 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
684 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
685 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
686 | |
687 | /************************** |
688 | * CALCULATE INTERACTIONS * |
689 | **************************/ |
690 | |
691 | r00 = _mm_mul_ps(rsq00,rinv00); |
692 | |
693 | /* Compute parameters for interactions between i and j atoms */ |
694 | qq00 = _mm_mul_ps(iq0,jq0); |
695 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
696 | vdwparam+vdwioffset0+vdwjidx0B, |
697 | vdwparam+vdwioffset0+vdwjidx0C, |
698 | vdwparam+vdwioffset0+vdwjidx0D, |
699 | &c6_00,&c12_00); |
700 | |
701 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
702 | rt = _mm_mul_ps(r00,vftabscale); |
703 | vfitab = _mm_cvttps_epi32(rt); |
704 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
705 | vfitab = _mm_slli_epi32(vfitab,3); |
706 | |
707 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
708 | isaprod = _mm_mul_ps(isai0,isaj0); |
709 | gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff))); |
710 | gbscale = _mm_mul_ps(isaprod,gbtabscale); |
711 | |
712 | /* Calculate generalized born table index - this is a separate table from the normal one, |
713 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
714 | */ |
715 | rt = _mm_mul_ps(r00,gbscale); |
716 | gbitab = _mm_cvttps_epi32(rt); |
717 | gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
718 | gbitab = _mm_slli_epi32(gbitab,2); |
719 | Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(0) & 3];})) ); |
720 | F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(1) & 3];})) ); |
721 | G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(2) & 3];})) ); |
722 | H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(3) & 3];})) ); |
723 | _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); |
724 | Heps = _mm_mul_ps(gbeps,H); |
725 | Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps))); |
726 | VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp)); |
727 | vgb = _mm_mul_ps(gbqqfactor,VV); |
728 | |
729 | FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
730 | fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale)); |
731 | dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00))); |
732 | dvdasum = _mm_add_ps(dvdasum,dvdatmp); |
733 | fjptrA = dvda+jnrA; |
734 | fjptrB = dvda+jnrB; |
735 | fjptrC = dvda+jnrC; |
736 | fjptrD = dvda+jnrD; |
737 | gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0))); |
738 | velec = _mm_mul_ps(qq00,rinv00); |
739 | felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00); |
740 | |
741 | /* CUBIC SPLINE TABLE DISPERSION */ |
742 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
743 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
744 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
745 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
746 | _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); |
747 | Heps = _mm_mul_ps(vfeps,H); |
748 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
749 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
750 | fvdw6 = _mm_mul_ps(c6_00,FF); |
751 | |
752 | /* CUBIC SPLINE TABLE REPULSION */ |
753 | vfitab = _mm_add_epi32(vfitab,ifour); |
754 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
755 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
756 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
757 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
758 | _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); |
759 | Heps = _mm_mul_ps(vfeps,H); |
760 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
761 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
762 | fvdw12 = _mm_mul_ps(c12_00,FF); |
763 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
764 | |
765 | fscal = _mm_add_ps(felec,fvdw); |
766 | |
767 | /* Calculate temporary vectorial force */ |
768 | tx = _mm_mul_ps(fscal,dx00); |
769 | ty = _mm_mul_ps(fscal,dy00); |
770 | tz = _mm_mul_ps(fscal,dz00); |
771 | |
772 | /* Update vectorial force */ |
773 | fix0 = _mm_add_ps(fix0,tx); |
774 | fiy0 = _mm_add_ps(fiy0,ty); |
775 | fiz0 = _mm_add_ps(fiz0,tz); |
776 | |
777 | fjptrA = f+j_coord_offsetA; |
778 | fjptrB = f+j_coord_offsetB; |
779 | fjptrC = f+j_coord_offsetC; |
780 | fjptrD = f+j_coord_offsetD; |
781 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
782 | |
783 | /* Inner loop uses 82 flops */ |
784 | } |
785 | |
786 | if(jidx<j_index_end) |
787 | { |
788 | |
789 | /* Get j neighbor index, and coordinate index */ |
790 | jnrlistA = jjnr[jidx]; |
791 | jnrlistB = jjnr[jidx+1]; |
792 | jnrlistC = jjnr[jidx+2]; |
793 | jnrlistD = jjnr[jidx+3]; |
794 | /* Sign of each element will be negative for non-real atoms. |
795 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
796 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
797 | */ |
798 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
799 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
800 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
801 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
802 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
803 | j_coord_offsetA = DIM3*jnrA; |
804 | j_coord_offsetB = DIM3*jnrB; |
805 | j_coord_offsetC = DIM3*jnrC; |
806 | j_coord_offsetD = DIM3*jnrD; |
807 | |
808 | /* load j atom coordinates */ |
809 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
810 | x+j_coord_offsetC,x+j_coord_offsetD, |
811 | &jx0,&jy0,&jz0); |
812 | |
813 | /* Calculate displacement vector */ |
814 | dx00 = _mm_sub_ps(ix0,jx0); |
815 | dy00 = _mm_sub_ps(iy0,jy0); |
816 | dz00 = _mm_sub_ps(iz0,jz0); |
817 | |
818 | /* Calculate squared distance and things based on it */ |
819 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
820 | |
821 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
822 | |
823 | /* Load parameters for j particles */ |
824 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
825 | charge+jnrC+0,charge+jnrD+0); |
826 | isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0, |
827 | invsqrta+jnrC+0,invsqrta+jnrD+0); |
828 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
829 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
830 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
831 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
832 | |
833 | /************************** |
834 | * CALCULATE INTERACTIONS * |
835 | **************************/ |
836 | |
837 | r00 = _mm_mul_ps(rsq00,rinv00); |
838 | r00 = _mm_andnot_ps(dummy_mask,r00); |
839 | |
840 | /* Compute parameters for interactions between i and j atoms */ |
841 | qq00 = _mm_mul_ps(iq0,jq0); |
842 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
843 | vdwparam+vdwioffset0+vdwjidx0B, |
844 | vdwparam+vdwioffset0+vdwjidx0C, |
845 | vdwparam+vdwioffset0+vdwjidx0D, |
846 | &c6_00,&c12_00); |
847 | |
848 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
849 | rt = _mm_mul_ps(r00,vftabscale); |
850 | vfitab = _mm_cvttps_epi32(rt); |
851 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
852 | vfitab = _mm_slli_epi32(vfitab,3); |
853 | |
854 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
855 | isaprod = _mm_mul_ps(isai0,isaj0); |
856 | gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff))); |
857 | gbscale = _mm_mul_ps(isaprod,gbtabscale); |
858 | |
859 | /* Calculate generalized born table index - this is a separate table from the normal one, |
860 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
861 | */ |
862 | rt = _mm_mul_ps(r00,gbscale); |
863 | gbitab = _mm_cvttps_epi32(rt); |
864 | gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
865 | gbitab = _mm_slli_epi32(gbitab,2); |
866 | Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(0) & 3];})) ); |
867 | F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(1) & 3];})) ); |
868 | G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(2) & 3];})) ); |
869 | H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(3) & 3];})) ); |
870 | _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); |
871 | Heps = _mm_mul_ps(gbeps,H); |
872 | Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps))); |
873 | VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp)); |
874 | vgb = _mm_mul_ps(gbqqfactor,VV); |
875 | |
876 | FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
877 | fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale)); |
878 | dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00))); |
879 | dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp); |
880 | dvdasum = _mm_add_ps(dvdasum,dvdatmp); |
881 | /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */ |
882 | fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch; |
883 | fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch; |
884 | fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch; |
885 | fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch; |
886 | gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0))); |
887 | velec = _mm_mul_ps(qq00,rinv00); |
888 | felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00); |
889 | |
890 | /* CUBIC SPLINE TABLE DISPERSION */ |
891 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
892 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
893 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
894 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
895 | _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); |
896 | Heps = _mm_mul_ps(vfeps,H); |
897 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
898 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
899 | fvdw6 = _mm_mul_ps(c6_00,FF); |
900 | |
901 | /* CUBIC SPLINE TABLE REPULSION */ |
902 | vfitab = _mm_add_epi32(vfitab,ifour); |
903 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
904 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
905 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
906 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
907 | _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); |
908 | Heps = _mm_mul_ps(vfeps,H); |
909 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
910 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
911 | fvdw12 = _mm_mul_ps(c12_00,FF); |
912 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
913 | |
914 | fscal = _mm_add_ps(felec,fvdw); |
915 | |
916 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
917 | |
918 | /* Calculate temporary vectorial force */ |
919 | tx = _mm_mul_ps(fscal,dx00); |
920 | ty = _mm_mul_ps(fscal,dy00); |
921 | tz = _mm_mul_ps(fscal,dz00); |
922 | |
923 | /* Update vectorial force */ |
924 | fix0 = _mm_add_ps(fix0,tx); |
925 | fiy0 = _mm_add_ps(fiy0,ty); |
926 | fiz0 = _mm_add_ps(fiz0,tz); |
927 | |
928 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
929 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
930 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
931 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
932 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
933 | |
934 | /* Inner loop uses 83 flops */ |
935 | } |
936 | |
937 | /* End of innermost loop */ |
938 | |
939 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
940 | f+i_coord_offset,fshift+i_shift_offset); |
941 | |
942 | dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0)); |
943 | gmx_mm_update_1pot_ps(dvdasum,dvda+inr); |
944 | |
945 | /* Increment number of inner iterations */ |
946 | inneriter += j_index_end - j_index_start; |
947 | |
948 | /* Outer loop uses 7 flops */ |
949 | } |
950 | |
951 | /* Increment number of outer iterations */ |
952 | outeriter += nri; |
953 | |
954 | /* Update outer/inner flops */ |
955 | |
956 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*83)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*7 + inneriter *83; |
957 | } |