File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_sse4_1_single.c |
Location: | line 111, column 22 |
Description: | Value stored to 'two' 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_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: CubicSplineTable |
55 | * VdW interaction: CubicSplineTable |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_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 vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
94 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
95 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
96 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
97 | real *charge; |
98 | int nvdwtype; |
99 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
100 | int *vdwtype; |
101 | real *vdwparam; |
102 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
103 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
104 | __m128i vfitab; |
105 | __m128i ifour = _mm_set1_epi32(4); |
106 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
107 | real *vftab; |
108 | __m128 dummy_mask,cutoff_mask; |
109 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
110 | __m128 one = _mm_set1_ps(1.0); |
111 | __m128 two = _mm_set1_ps(2.0); |
Value stored to 'two' during its initialization is never read | |
112 | x = xx[0]; |
113 | f = ff[0]; |
114 | |
115 | nri = nlist->nri; |
116 | iinr = nlist->iinr; |
117 | jindex = nlist->jindex; |
118 | jjnr = nlist->jjnr; |
119 | shiftidx = nlist->shift; |
120 | gid = nlist->gid; |
121 | shiftvec = fr->shift_vec[0]; |
122 | fshift = fr->fshift[0]; |
123 | facel = _mm_set1_ps(fr->epsfac); |
124 | charge = mdatoms->chargeA; |
125 | nvdwtype = fr->ntype; |
126 | vdwparam = fr->nbfp; |
127 | vdwtype = mdatoms->typeA; |
128 | |
129 | vftab = kernel_data->table_elec_vdw->data; |
130 | vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale); |
131 | |
132 | /* Setup water-specific parameters */ |
133 | inr = nlist->iinr[0]; |
134 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
135 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
136 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
137 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
138 | |
139 | /* Avoid stupid compiler warnings */ |
140 | jnrA = jnrB = jnrC = jnrD = 0; |
141 | j_coord_offsetA = 0; |
142 | j_coord_offsetB = 0; |
143 | j_coord_offsetC = 0; |
144 | j_coord_offsetD = 0; |
145 | |
146 | outeriter = 0; |
147 | inneriter = 0; |
148 | |
149 | for(iidx=0;iidx<4*DIM3;iidx++) |
150 | { |
151 | scratch[iidx] = 0.0; |
152 | } |
153 | |
154 | /* Start outer loop over neighborlists */ |
155 | for(iidx=0; iidx<nri; iidx++) |
156 | { |
157 | /* Load shift vector for this list */ |
158 | i_shift_offset = DIM3*shiftidx[iidx]; |
159 | |
160 | /* Load limits for loop over neighbors */ |
161 | j_index_start = jindex[iidx]; |
162 | j_index_end = jindex[iidx+1]; |
163 | |
164 | /* Get outer coordinate index */ |
165 | inr = iinr[iidx]; |
166 | i_coord_offset = DIM3*inr; |
167 | |
168 | /* Load i particle coords and add shift vector */ |
169 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
170 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
171 | |
172 | fix0 = _mm_setzero_ps(); |
173 | fiy0 = _mm_setzero_ps(); |
174 | fiz0 = _mm_setzero_ps(); |
175 | fix1 = _mm_setzero_ps(); |
176 | fiy1 = _mm_setzero_ps(); |
177 | fiz1 = _mm_setzero_ps(); |
178 | fix2 = _mm_setzero_ps(); |
179 | fiy2 = _mm_setzero_ps(); |
180 | fiz2 = _mm_setzero_ps(); |
181 | |
182 | /* Reset potential sums */ |
183 | velecsum = _mm_setzero_ps(); |
184 | vvdwsum = _mm_setzero_ps(); |
185 | |
186 | /* Start inner kernel loop */ |
187 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
188 | { |
189 | |
190 | /* Get j neighbor index, and coordinate index */ |
191 | jnrA = jjnr[jidx]; |
192 | jnrB = jjnr[jidx+1]; |
193 | jnrC = jjnr[jidx+2]; |
194 | jnrD = jjnr[jidx+3]; |
195 | j_coord_offsetA = DIM3*jnrA; |
196 | j_coord_offsetB = DIM3*jnrB; |
197 | j_coord_offsetC = DIM3*jnrC; |
198 | j_coord_offsetD = DIM3*jnrD; |
199 | |
200 | /* load j atom coordinates */ |
201 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
202 | x+j_coord_offsetC,x+j_coord_offsetD, |
203 | &jx0,&jy0,&jz0); |
204 | |
205 | /* Calculate displacement vector */ |
206 | dx00 = _mm_sub_ps(ix0,jx0); |
207 | dy00 = _mm_sub_ps(iy0,jy0); |
208 | dz00 = _mm_sub_ps(iz0,jz0); |
209 | dx10 = _mm_sub_ps(ix1,jx0); |
210 | dy10 = _mm_sub_ps(iy1,jy0); |
211 | dz10 = _mm_sub_ps(iz1,jz0); |
212 | dx20 = _mm_sub_ps(ix2,jx0); |
213 | dy20 = _mm_sub_ps(iy2,jy0); |
214 | dz20 = _mm_sub_ps(iz2,jz0); |
215 | |
216 | /* Calculate squared distance and things based on it */ |
217 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
218 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
219 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
220 | |
221 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
222 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
223 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
224 | |
225 | /* Load parameters for j particles */ |
226 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
227 | charge+jnrC+0,charge+jnrD+0); |
228 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
229 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
230 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
231 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
232 | |
233 | fjx0 = _mm_setzero_ps(); |
234 | fjy0 = _mm_setzero_ps(); |
235 | fjz0 = _mm_setzero_ps(); |
236 | |
237 | /************************** |
238 | * CALCULATE INTERACTIONS * |
239 | **************************/ |
240 | |
241 | r00 = _mm_mul_ps(rsq00,rinv00); |
242 | |
243 | /* Compute parameters for interactions between i and j atoms */ |
244 | qq00 = _mm_mul_ps(iq0,jq0); |
245 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
246 | vdwparam+vdwioffset0+vdwjidx0B, |
247 | vdwparam+vdwioffset0+vdwjidx0C, |
248 | vdwparam+vdwioffset0+vdwjidx0D, |
249 | &c6_00,&c12_00); |
250 | |
251 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
252 | rt = _mm_mul_ps(r00,vftabscale); |
253 | vfitab = _mm_cvttps_epi32(rt); |
254 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
255 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
256 | |
257 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
258 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
259 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
260 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
261 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
262 | _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); |
263 | Heps = _mm_mul_ps(vfeps,H); |
264 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
265 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
266 | velec = _mm_mul_ps(qq00,VV); |
267 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
268 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
269 | |
270 | /* CUBIC SPLINE TABLE DISPERSION */ |
271 | vfitab = _mm_add_epi32(vfitab,ifour); |
272 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
273 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
274 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
275 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
276 | _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); |
277 | Heps = _mm_mul_ps(vfeps,H); |
278 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
279 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
280 | vvdw6 = _mm_mul_ps(c6_00,VV); |
281 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
282 | fvdw6 = _mm_mul_ps(c6_00,FF); |
283 | |
284 | /* CUBIC SPLINE TABLE REPULSION */ |
285 | vfitab = _mm_add_epi32(vfitab,ifour); |
286 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
287 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
288 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
289 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
290 | _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); |
291 | Heps = _mm_mul_ps(vfeps,H); |
292 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
293 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
294 | vvdw12 = _mm_mul_ps(c12_00,VV); |
295 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
296 | fvdw12 = _mm_mul_ps(c12_00,FF); |
297 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
298 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
299 | |
300 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
301 | velecsum = _mm_add_ps(velecsum,velec); |
302 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
303 | |
304 | fscal = _mm_add_ps(felec,fvdw); |
305 | |
306 | /* Calculate temporary vectorial force */ |
307 | tx = _mm_mul_ps(fscal,dx00); |
308 | ty = _mm_mul_ps(fscal,dy00); |
309 | tz = _mm_mul_ps(fscal,dz00); |
310 | |
311 | /* Update vectorial force */ |
312 | fix0 = _mm_add_ps(fix0,tx); |
313 | fiy0 = _mm_add_ps(fiy0,ty); |
314 | fiz0 = _mm_add_ps(fiz0,tz); |
315 | |
316 | fjx0 = _mm_add_ps(fjx0,tx); |
317 | fjy0 = _mm_add_ps(fjy0,ty); |
318 | fjz0 = _mm_add_ps(fjz0,tz); |
319 | |
320 | /************************** |
321 | * CALCULATE INTERACTIONS * |
322 | **************************/ |
323 | |
324 | r10 = _mm_mul_ps(rsq10,rinv10); |
325 | |
326 | /* Compute parameters for interactions between i and j atoms */ |
327 | qq10 = _mm_mul_ps(iq1,jq0); |
328 | |
329 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
330 | rt = _mm_mul_ps(r10,vftabscale); |
331 | vfitab = _mm_cvttps_epi32(rt); |
332 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
333 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
334 | |
335 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
336 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
337 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
338 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
339 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
340 | _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); |
341 | Heps = _mm_mul_ps(vfeps,H); |
342 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
343 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
344 | velec = _mm_mul_ps(qq10,VV); |
345 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
346 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
347 | |
348 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
349 | velecsum = _mm_add_ps(velecsum,velec); |
350 | |
351 | fscal = felec; |
352 | |
353 | /* Calculate temporary vectorial force */ |
354 | tx = _mm_mul_ps(fscal,dx10); |
355 | ty = _mm_mul_ps(fscal,dy10); |
356 | tz = _mm_mul_ps(fscal,dz10); |
357 | |
358 | /* Update vectorial force */ |
359 | fix1 = _mm_add_ps(fix1,tx); |
360 | fiy1 = _mm_add_ps(fiy1,ty); |
361 | fiz1 = _mm_add_ps(fiz1,tz); |
362 | |
363 | fjx0 = _mm_add_ps(fjx0,tx); |
364 | fjy0 = _mm_add_ps(fjy0,ty); |
365 | fjz0 = _mm_add_ps(fjz0,tz); |
366 | |
367 | /************************** |
368 | * CALCULATE INTERACTIONS * |
369 | **************************/ |
370 | |
371 | r20 = _mm_mul_ps(rsq20,rinv20); |
372 | |
373 | /* Compute parameters for interactions between i and j atoms */ |
374 | qq20 = _mm_mul_ps(iq2,jq0); |
375 | |
376 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
377 | rt = _mm_mul_ps(r20,vftabscale); |
378 | vfitab = _mm_cvttps_epi32(rt); |
379 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
380 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
381 | |
382 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
383 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
384 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
385 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
386 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
387 | _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); |
388 | Heps = _mm_mul_ps(vfeps,H); |
389 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
390 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
391 | velec = _mm_mul_ps(qq20,VV); |
392 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
393 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
394 | |
395 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
396 | velecsum = _mm_add_ps(velecsum,velec); |
397 | |
398 | fscal = felec; |
399 | |
400 | /* Calculate temporary vectorial force */ |
401 | tx = _mm_mul_ps(fscal,dx20); |
402 | ty = _mm_mul_ps(fscal,dy20); |
403 | tz = _mm_mul_ps(fscal,dz20); |
404 | |
405 | /* Update vectorial force */ |
406 | fix2 = _mm_add_ps(fix2,tx); |
407 | fiy2 = _mm_add_ps(fiy2,ty); |
408 | fiz2 = _mm_add_ps(fiz2,tz); |
409 | |
410 | fjx0 = _mm_add_ps(fjx0,tx); |
411 | fjy0 = _mm_add_ps(fjy0,ty); |
412 | fjz0 = _mm_add_ps(fjz0,tz); |
413 | |
414 | fjptrA = f+j_coord_offsetA; |
415 | fjptrB = f+j_coord_offsetB; |
416 | fjptrC = f+j_coord_offsetC; |
417 | fjptrD = f+j_coord_offsetD; |
418 | |
419 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
420 | |
421 | /* Inner loop uses 159 flops */ |
422 | } |
423 | |
424 | if(jidx<j_index_end) |
425 | { |
426 | |
427 | /* Get j neighbor index, and coordinate index */ |
428 | jnrlistA = jjnr[jidx]; |
429 | jnrlistB = jjnr[jidx+1]; |
430 | jnrlistC = jjnr[jidx+2]; |
431 | jnrlistD = jjnr[jidx+3]; |
432 | /* Sign of each element will be negative for non-real atoms. |
433 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
434 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
435 | */ |
436 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
437 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
438 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
439 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
440 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
441 | j_coord_offsetA = DIM3*jnrA; |
442 | j_coord_offsetB = DIM3*jnrB; |
443 | j_coord_offsetC = DIM3*jnrC; |
444 | j_coord_offsetD = DIM3*jnrD; |
445 | |
446 | /* load j atom coordinates */ |
447 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
448 | x+j_coord_offsetC,x+j_coord_offsetD, |
449 | &jx0,&jy0,&jz0); |
450 | |
451 | /* Calculate displacement vector */ |
452 | dx00 = _mm_sub_ps(ix0,jx0); |
453 | dy00 = _mm_sub_ps(iy0,jy0); |
454 | dz00 = _mm_sub_ps(iz0,jz0); |
455 | dx10 = _mm_sub_ps(ix1,jx0); |
456 | dy10 = _mm_sub_ps(iy1,jy0); |
457 | dz10 = _mm_sub_ps(iz1,jz0); |
458 | dx20 = _mm_sub_ps(ix2,jx0); |
459 | dy20 = _mm_sub_ps(iy2,jy0); |
460 | dz20 = _mm_sub_ps(iz2,jz0); |
461 | |
462 | /* Calculate squared distance and things based on it */ |
463 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
464 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
465 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
466 | |
467 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
468 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
469 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
470 | |
471 | /* Load parameters for j particles */ |
472 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
473 | charge+jnrC+0,charge+jnrD+0); |
474 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
475 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
476 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
477 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
478 | |
479 | fjx0 = _mm_setzero_ps(); |
480 | fjy0 = _mm_setzero_ps(); |
481 | fjz0 = _mm_setzero_ps(); |
482 | |
483 | /************************** |
484 | * CALCULATE INTERACTIONS * |
485 | **************************/ |
486 | |
487 | r00 = _mm_mul_ps(rsq00,rinv00); |
488 | r00 = _mm_andnot_ps(dummy_mask,r00); |
489 | |
490 | /* Compute parameters for interactions between i and j atoms */ |
491 | qq00 = _mm_mul_ps(iq0,jq0); |
492 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
493 | vdwparam+vdwioffset0+vdwjidx0B, |
494 | vdwparam+vdwioffset0+vdwjidx0C, |
495 | vdwparam+vdwioffset0+vdwjidx0D, |
496 | &c6_00,&c12_00); |
497 | |
498 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
499 | rt = _mm_mul_ps(r00,vftabscale); |
500 | vfitab = _mm_cvttps_epi32(rt); |
501 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
502 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
503 | |
504 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
505 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
506 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
507 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
508 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
509 | _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); |
510 | Heps = _mm_mul_ps(vfeps,H); |
511 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
512 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
513 | velec = _mm_mul_ps(qq00,VV); |
514 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
515 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
516 | |
517 | /* CUBIC SPLINE TABLE DISPERSION */ |
518 | vfitab = _mm_add_epi32(vfitab,ifour); |
519 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
520 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
521 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
522 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
523 | _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); |
524 | Heps = _mm_mul_ps(vfeps,H); |
525 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
526 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
527 | vvdw6 = _mm_mul_ps(c6_00,VV); |
528 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
529 | fvdw6 = _mm_mul_ps(c6_00,FF); |
530 | |
531 | /* CUBIC SPLINE TABLE REPULSION */ |
532 | vfitab = _mm_add_epi32(vfitab,ifour); |
533 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
534 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
535 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
536 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
537 | _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); |
538 | Heps = _mm_mul_ps(vfeps,H); |
539 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
540 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
541 | vvdw12 = _mm_mul_ps(c12_00,VV); |
542 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
543 | fvdw12 = _mm_mul_ps(c12_00,FF); |
544 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
545 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
546 | |
547 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
548 | velec = _mm_andnot_ps(dummy_mask,velec); |
549 | velecsum = _mm_add_ps(velecsum,velec); |
550 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
551 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
552 | |
553 | fscal = _mm_add_ps(felec,fvdw); |
554 | |
555 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
556 | |
557 | /* Calculate temporary vectorial force */ |
558 | tx = _mm_mul_ps(fscal,dx00); |
559 | ty = _mm_mul_ps(fscal,dy00); |
560 | tz = _mm_mul_ps(fscal,dz00); |
561 | |
562 | /* Update vectorial force */ |
563 | fix0 = _mm_add_ps(fix0,tx); |
564 | fiy0 = _mm_add_ps(fiy0,ty); |
565 | fiz0 = _mm_add_ps(fiz0,tz); |
566 | |
567 | fjx0 = _mm_add_ps(fjx0,tx); |
568 | fjy0 = _mm_add_ps(fjy0,ty); |
569 | fjz0 = _mm_add_ps(fjz0,tz); |
570 | |
571 | /************************** |
572 | * CALCULATE INTERACTIONS * |
573 | **************************/ |
574 | |
575 | r10 = _mm_mul_ps(rsq10,rinv10); |
576 | r10 = _mm_andnot_ps(dummy_mask,r10); |
577 | |
578 | /* Compute parameters for interactions between i and j atoms */ |
579 | qq10 = _mm_mul_ps(iq1,jq0); |
580 | |
581 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
582 | rt = _mm_mul_ps(r10,vftabscale); |
583 | vfitab = _mm_cvttps_epi32(rt); |
584 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
585 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
586 | |
587 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
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 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
596 | velec = _mm_mul_ps(qq10,VV); |
597 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
598 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
599 | |
600 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
601 | velec = _mm_andnot_ps(dummy_mask,velec); |
602 | velecsum = _mm_add_ps(velecsum,velec); |
603 | |
604 | fscal = felec; |
605 | |
606 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
607 | |
608 | /* Calculate temporary vectorial force */ |
609 | tx = _mm_mul_ps(fscal,dx10); |
610 | ty = _mm_mul_ps(fscal,dy10); |
611 | tz = _mm_mul_ps(fscal,dz10); |
612 | |
613 | /* Update vectorial force */ |
614 | fix1 = _mm_add_ps(fix1,tx); |
615 | fiy1 = _mm_add_ps(fiy1,ty); |
616 | fiz1 = _mm_add_ps(fiz1,tz); |
617 | |
618 | fjx0 = _mm_add_ps(fjx0,tx); |
619 | fjy0 = _mm_add_ps(fjy0,ty); |
620 | fjz0 = _mm_add_ps(fjz0,tz); |
621 | |
622 | /************************** |
623 | * CALCULATE INTERACTIONS * |
624 | **************************/ |
625 | |
626 | r20 = _mm_mul_ps(rsq20,rinv20); |
627 | r20 = _mm_andnot_ps(dummy_mask,r20); |
628 | |
629 | /* Compute parameters for interactions between i and j atoms */ |
630 | qq20 = _mm_mul_ps(iq2,jq0); |
631 | |
632 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
633 | rt = _mm_mul_ps(r20,vftabscale); |
634 | vfitab = _mm_cvttps_epi32(rt); |
635 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
636 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
637 | |
638 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
639 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
640 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
641 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
642 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
643 | _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); |
644 | Heps = _mm_mul_ps(vfeps,H); |
645 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
646 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
647 | velec = _mm_mul_ps(qq20,VV); |
648 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
649 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
650 | |
651 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
652 | velec = _mm_andnot_ps(dummy_mask,velec); |
653 | velecsum = _mm_add_ps(velecsum,velec); |
654 | |
655 | fscal = felec; |
656 | |
657 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
658 | |
659 | /* Calculate temporary vectorial force */ |
660 | tx = _mm_mul_ps(fscal,dx20); |
661 | ty = _mm_mul_ps(fscal,dy20); |
662 | tz = _mm_mul_ps(fscal,dz20); |
663 | |
664 | /* Update vectorial force */ |
665 | fix2 = _mm_add_ps(fix2,tx); |
666 | fiy2 = _mm_add_ps(fiy2,ty); |
667 | fiz2 = _mm_add_ps(fiz2,tz); |
668 | |
669 | fjx0 = _mm_add_ps(fjx0,tx); |
670 | fjy0 = _mm_add_ps(fjy0,ty); |
671 | fjz0 = _mm_add_ps(fjz0,tz); |
672 | |
673 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
674 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
675 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
676 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
677 | |
678 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
679 | |
680 | /* Inner loop uses 162 flops */ |
681 | } |
682 | |
683 | /* End of innermost loop */ |
684 | |
685 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
686 | f+i_coord_offset,fshift+i_shift_offset); |
687 | |
688 | ggid = gid[iidx]; |
689 | /* Update potential energies */ |
690 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
691 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
692 | |
693 | /* Increment number of inner iterations */ |
694 | inneriter += j_index_end - j_index_start; |
695 | |
696 | /* Outer loop uses 20 flops */ |
697 | } |
698 | |
699 | /* Increment number of outer iterations */ |
700 | outeriter += nri; |
701 | |
702 | /* Update outer/inner flops */ |
703 | |
704 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*162)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *162; |
705 | } |
706 | /* |
707 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse4_1_single |
708 | * Electrostatics interaction: CubicSplineTable |
709 | * VdW interaction: CubicSplineTable |
710 | * Geometry: Water3-Particle |
711 | * Calculate force/pot: Force |
712 | */ |
713 | void |
714 | nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse4_1_single |
715 | (t_nblist * gmx_restrict nlist, |
716 | rvec * gmx_restrict xx, |
717 | rvec * gmx_restrict ff, |
718 | t_forcerec * gmx_restrict fr, |
719 | t_mdatoms * gmx_restrict mdatoms, |
720 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
721 | t_nrnb * gmx_restrict nrnb) |
722 | { |
723 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
724 | * just 0 for non-waters. |
725 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
726 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
727 | */ |
728 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
729 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
730 | int jnrA,jnrB,jnrC,jnrD; |
731 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
732 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
733 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
734 | real rcutoff_scalar; |
735 | real *shiftvec,*fshift,*x,*f; |
736 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
737 | real scratch[4*DIM3]; |
738 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
739 | int vdwioffset0; |
740 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
741 | int vdwioffset1; |
742 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
743 | int vdwioffset2; |
744 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
745 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
746 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
747 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
748 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
749 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
750 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
751 | real *charge; |
752 | int nvdwtype; |
753 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
754 | int *vdwtype; |
755 | real *vdwparam; |
756 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
757 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
758 | __m128i vfitab; |
759 | __m128i ifour = _mm_set1_epi32(4); |
760 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
761 | real *vftab; |
762 | __m128 dummy_mask,cutoff_mask; |
763 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
764 | __m128 one = _mm_set1_ps(1.0); |
765 | __m128 two = _mm_set1_ps(2.0); |
766 | x = xx[0]; |
767 | f = ff[0]; |
768 | |
769 | nri = nlist->nri; |
770 | iinr = nlist->iinr; |
771 | jindex = nlist->jindex; |
772 | jjnr = nlist->jjnr; |
773 | shiftidx = nlist->shift; |
774 | gid = nlist->gid; |
775 | shiftvec = fr->shift_vec[0]; |
776 | fshift = fr->fshift[0]; |
777 | facel = _mm_set1_ps(fr->epsfac); |
778 | charge = mdatoms->chargeA; |
779 | nvdwtype = fr->ntype; |
780 | vdwparam = fr->nbfp; |
781 | vdwtype = mdatoms->typeA; |
782 | |
783 | vftab = kernel_data->table_elec_vdw->data; |
784 | vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale); |
785 | |
786 | /* Setup water-specific parameters */ |
787 | inr = nlist->iinr[0]; |
788 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
789 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
790 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
791 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
792 | |
793 | /* Avoid stupid compiler warnings */ |
794 | jnrA = jnrB = jnrC = jnrD = 0; |
795 | j_coord_offsetA = 0; |
796 | j_coord_offsetB = 0; |
797 | j_coord_offsetC = 0; |
798 | j_coord_offsetD = 0; |
799 | |
800 | outeriter = 0; |
801 | inneriter = 0; |
802 | |
803 | for(iidx=0;iidx<4*DIM3;iidx++) |
804 | { |
805 | scratch[iidx] = 0.0; |
806 | } |
807 | |
808 | /* Start outer loop over neighborlists */ |
809 | for(iidx=0; iidx<nri; iidx++) |
810 | { |
811 | /* Load shift vector for this list */ |
812 | i_shift_offset = DIM3*shiftidx[iidx]; |
813 | |
814 | /* Load limits for loop over neighbors */ |
815 | j_index_start = jindex[iidx]; |
816 | j_index_end = jindex[iidx+1]; |
817 | |
818 | /* Get outer coordinate index */ |
819 | inr = iinr[iidx]; |
820 | i_coord_offset = DIM3*inr; |
821 | |
822 | /* Load i particle coords and add shift vector */ |
823 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
824 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
825 | |
826 | fix0 = _mm_setzero_ps(); |
827 | fiy0 = _mm_setzero_ps(); |
828 | fiz0 = _mm_setzero_ps(); |
829 | fix1 = _mm_setzero_ps(); |
830 | fiy1 = _mm_setzero_ps(); |
831 | fiz1 = _mm_setzero_ps(); |
832 | fix2 = _mm_setzero_ps(); |
833 | fiy2 = _mm_setzero_ps(); |
834 | fiz2 = _mm_setzero_ps(); |
835 | |
836 | /* Start inner kernel loop */ |
837 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
838 | { |
839 | |
840 | /* Get j neighbor index, and coordinate index */ |
841 | jnrA = jjnr[jidx]; |
842 | jnrB = jjnr[jidx+1]; |
843 | jnrC = jjnr[jidx+2]; |
844 | jnrD = jjnr[jidx+3]; |
845 | j_coord_offsetA = DIM3*jnrA; |
846 | j_coord_offsetB = DIM3*jnrB; |
847 | j_coord_offsetC = DIM3*jnrC; |
848 | j_coord_offsetD = DIM3*jnrD; |
849 | |
850 | /* load j atom coordinates */ |
851 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
852 | x+j_coord_offsetC,x+j_coord_offsetD, |
853 | &jx0,&jy0,&jz0); |
854 | |
855 | /* Calculate displacement vector */ |
856 | dx00 = _mm_sub_ps(ix0,jx0); |
857 | dy00 = _mm_sub_ps(iy0,jy0); |
858 | dz00 = _mm_sub_ps(iz0,jz0); |
859 | dx10 = _mm_sub_ps(ix1,jx0); |
860 | dy10 = _mm_sub_ps(iy1,jy0); |
861 | dz10 = _mm_sub_ps(iz1,jz0); |
862 | dx20 = _mm_sub_ps(ix2,jx0); |
863 | dy20 = _mm_sub_ps(iy2,jy0); |
864 | dz20 = _mm_sub_ps(iz2,jz0); |
865 | |
866 | /* Calculate squared distance and things based on it */ |
867 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
868 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
869 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
870 | |
871 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
872 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
873 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
874 | |
875 | /* Load parameters for j particles */ |
876 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
877 | charge+jnrC+0,charge+jnrD+0); |
878 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
879 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
880 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
881 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
882 | |
883 | fjx0 = _mm_setzero_ps(); |
884 | fjy0 = _mm_setzero_ps(); |
885 | fjz0 = _mm_setzero_ps(); |
886 | |
887 | /************************** |
888 | * CALCULATE INTERACTIONS * |
889 | **************************/ |
890 | |
891 | r00 = _mm_mul_ps(rsq00,rinv00); |
892 | |
893 | /* Compute parameters for interactions between i and j atoms */ |
894 | qq00 = _mm_mul_ps(iq0,jq0); |
895 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
896 | vdwparam+vdwioffset0+vdwjidx0B, |
897 | vdwparam+vdwioffset0+vdwjidx0C, |
898 | vdwparam+vdwioffset0+vdwjidx0D, |
899 | &c6_00,&c12_00); |
900 | |
901 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
902 | rt = _mm_mul_ps(r00,vftabscale); |
903 | vfitab = _mm_cvttps_epi32(rt); |
904 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
905 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
906 | |
907 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
908 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
909 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
910 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
911 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
912 | _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); |
913 | Heps = _mm_mul_ps(vfeps,H); |
914 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
915 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
916 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
917 | |
918 | /* CUBIC SPLINE TABLE DISPERSION */ |
919 | vfitab = _mm_add_epi32(vfitab,ifour); |
920 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
921 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
922 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
923 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
924 | _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); |
925 | Heps = _mm_mul_ps(vfeps,H); |
926 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
927 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
928 | fvdw6 = _mm_mul_ps(c6_00,FF); |
929 | |
930 | /* CUBIC SPLINE TABLE REPULSION */ |
931 | vfitab = _mm_add_epi32(vfitab,ifour); |
932 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
933 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
934 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
935 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
936 | _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); |
937 | Heps = _mm_mul_ps(vfeps,H); |
938 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
939 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
940 | fvdw12 = _mm_mul_ps(c12_00,FF); |
941 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
942 | |
943 | fscal = _mm_add_ps(felec,fvdw); |
944 | |
945 | /* Calculate temporary vectorial force */ |
946 | tx = _mm_mul_ps(fscal,dx00); |
947 | ty = _mm_mul_ps(fscal,dy00); |
948 | tz = _mm_mul_ps(fscal,dz00); |
949 | |
950 | /* Update vectorial force */ |
951 | fix0 = _mm_add_ps(fix0,tx); |
952 | fiy0 = _mm_add_ps(fiy0,ty); |
953 | fiz0 = _mm_add_ps(fiz0,tz); |
954 | |
955 | fjx0 = _mm_add_ps(fjx0,tx); |
956 | fjy0 = _mm_add_ps(fjy0,ty); |
957 | fjz0 = _mm_add_ps(fjz0,tz); |
958 | |
959 | /************************** |
960 | * CALCULATE INTERACTIONS * |
961 | **************************/ |
962 | |
963 | r10 = _mm_mul_ps(rsq10,rinv10); |
964 | |
965 | /* Compute parameters for interactions between i and j atoms */ |
966 | qq10 = _mm_mul_ps(iq1,jq0); |
967 | |
968 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
969 | rt = _mm_mul_ps(r10,vftabscale); |
970 | vfitab = _mm_cvttps_epi32(rt); |
971 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
972 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
973 | |
974 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
975 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
976 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
977 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
978 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
979 | _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); |
980 | Heps = _mm_mul_ps(vfeps,H); |
981 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
982 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
983 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
984 | |
985 | fscal = felec; |
986 | |
987 | /* Calculate temporary vectorial force */ |
988 | tx = _mm_mul_ps(fscal,dx10); |
989 | ty = _mm_mul_ps(fscal,dy10); |
990 | tz = _mm_mul_ps(fscal,dz10); |
991 | |
992 | /* Update vectorial force */ |
993 | fix1 = _mm_add_ps(fix1,tx); |
994 | fiy1 = _mm_add_ps(fiy1,ty); |
995 | fiz1 = _mm_add_ps(fiz1,tz); |
996 | |
997 | fjx0 = _mm_add_ps(fjx0,tx); |
998 | fjy0 = _mm_add_ps(fjy0,ty); |
999 | fjz0 = _mm_add_ps(fjz0,tz); |
1000 | |
1001 | /************************** |
1002 | * CALCULATE INTERACTIONS * |
1003 | **************************/ |
1004 | |
1005 | r20 = _mm_mul_ps(rsq20,rinv20); |
1006 | |
1007 | /* Compute parameters for interactions between i and j atoms */ |
1008 | qq20 = _mm_mul_ps(iq2,jq0); |
1009 | |
1010 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1011 | rt = _mm_mul_ps(r20,vftabscale); |
1012 | vfitab = _mm_cvttps_epi32(rt); |
1013 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1014 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1015 | |
1016 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1017 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1018 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1019 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1020 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1021 | _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); |
1022 | Heps = _mm_mul_ps(vfeps,H); |
1023 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1024 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1025 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
1026 | |
1027 | fscal = felec; |
1028 | |
1029 | /* Calculate temporary vectorial force */ |
1030 | tx = _mm_mul_ps(fscal,dx20); |
1031 | ty = _mm_mul_ps(fscal,dy20); |
1032 | tz = _mm_mul_ps(fscal,dz20); |
1033 | |
1034 | /* Update vectorial force */ |
1035 | fix2 = _mm_add_ps(fix2,tx); |
1036 | fiy2 = _mm_add_ps(fiy2,ty); |
1037 | fiz2 = _mm_add_ps(fiz2,tz); |
1038 | |
1039 | fjx0 = _mm_add_ps(fjx0,tx); |
1040 | fjy0 = _mm_add_ps(fjy0,ty); |
1041 | fjz0 = _mm_add_ps(fjz0,tz); |
1042 | |
1043 | fjptrA = f+j_coord_offsetA; |
1044 | fjptrB = f+j_coord_offsetB; |
1045 | fjptrC = f+j_coord_offsetC; |
1046 | fjptrD = f+j_coord_offsetD; |
1047 | |
1048 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1049 | |
1050 | /* Inner loop uses 139 flops */ |
1051 | } |
1052 | |
1053 | if(jidx<j_index_end) |
1054 | { |
1055 | |
1056 | /* Get j neighbor index, and coordinate index */ |
1057 | jnrlistA = jjnr[jidx]; |
1058 | jnrlistB = jjnr[jidx+1]; |
1059 | jnrlistC = jjnr[jidx+2]; |
1060 | jnrlistD = jjnr[jidx+3]; |
1061 | /* Sign of each element will be negative for non-real atoms. |
1062 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1063 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1064 | */ |
1065 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1066 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1067 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1068 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1069 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1070 | j_coord_offsetA = DIM3*jnrA; |
1071 | j_coord_offsetB = DIM3*jnrB; |
1072 | j_coord_offsetC = DIM3*jnrC; |
1073 | j_coord_offsetD = DIM3*jnrD; |
1074 | |
1075 | /* load j atom coordinates */ |
1076 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1077 | x+j_coord_offsetC,x+j_coord_offsetD, |
1078 | &jx0,&jy0,&jz0); |
1079 | |
1080 | /* Calculate displacement vector */ |
1081 | dx00 = _mm_sub_ps(ix0,jx0); |
1082 | dy00 = _mm_sub_ps(iy0,jy0); |
1083 | dz00 = _mm_sub_ps(iz0,jz0); |
1084 | dx10 = _mm_sub_ps(ix1,jx0); |
1085 | dy10 = _mm_sub_ps(iy1,jy0); |
1086 | dz10 = _mm_sub_ps(iz1,jz0); |
1087 | dx20 = _mm_sub_ps(ix2,jx0); |
1088 | dy20 = _mm_sub_ps(iy2,jy0); |
1089 | dz20 = _mm_sub_ps(iz2,jz0); |
1090 | |
1091 | /* Calculate squared distance and things based on it */ |
1092 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1093 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1094 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1095 | |
1096 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1097 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1098 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1099 | |
1100 | /* Load parameters for j particles */ |
1101 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1102 | charge+jnrC+0,charge+jnrD+0); |
1103 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1104 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1105 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1106 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1107 | |
1108 | fjx0 = _mm_setzero_ps(); |
1109 | fjy0 = _mm_setzero_ps(); |
1110 | fjz0 = _mm_setzero_ps(); |
1111 | |
1112 | /************************** |
1113 | * CALCULATE INTERACTIONS * |
1114 | **************************/ |
1115 | |
1116 | r00 = _mm_mul_ps(rsq00,rinv00); |
1117 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1118 | |
1119 | /* Compute parameters for interactions between i and j atoms */ |
1120 | qq00 = _mm_mul_ps(iq0,jq0); |
1121 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1122 | vdwparam+vdwioffset0+vdwjidx0B, |
1123 | vdwparam+vdwioffset0+vdwjidx0C, |
1124 | vdwparam+vdwioffset0+vdwjidx0D, |
1125 | &c6_00,&c12_00); |
1126 | |
1127 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1128 | rt = _mm_mul_ps(r00,vftabscale); |
1129 | vfitab = _mm_cvttps_epi32(rt); |
1130 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1131 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1132 | |
1133 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1134 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1135 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1136 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1137 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1138 | _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); |
1139 | Heps = _mm_mul_ps(vfeps,H); |
1140 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1141 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1142 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
1143 | |
1144 | /* CUBIC SPLINE TABLE DISPERSION */ |
1145 | vfitab = _mm_add_epi32(vfitab,ifour); |
1146 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1147 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1148 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1149 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1150 | _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); |
1151 | Heps = _mm_mul_ps(vfeps,H); |
1152 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1153 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1154 | fvdw6 = _mm_mul_ps(c6_00,FF); |
1155 | |
1156 | /* CUBIC SPLINE TABLE REPULSION */ |
1157 | vfitab = _mm_add_epi32(vfitab,ifour); |
1158 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1159 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1160 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1161 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1162 | _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); |
1163 | Heps = _mm_mul_ps(vfeps,H); |
1164 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1165 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1166 | fvdw12 = _mm_mul_ps(c12_00,FF); |
1167 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
1168 | |
1169 | fscal = _mm_add_ps(felec,fvdw); |
1170 | |
1171 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1172 | |
1173 | /* Calculate temporary vectorial force */ |
1174 | tx = _mm_mul_ps(fscal,dx00); |
1175 | ty = _mm_mul_ps(fscal,dy00); |
1176 | tz = _mm_mul_ps(fscal,dz00); |
1177 | |
1178 | /* Update vectorial force */ |
1179 | fix0 = _mm_add_ps(fix0,tx); |
1180 | fiy0 = _mm_add_ps(fiy0,ty); |
1181 | fiz0 = _mm_add_ps(fiz0,tz); |
1182 | |
1183 | fjx0 = _mm_add_ps(fjx0,tx); |
1184 | fjy0 = _mm_add_ps(fjy0,ty); |
1185 | fjz0 = _mm_add_ps(fjz0,tz); |
1186 | |
1187 | /************************** |
1188 | * CALCULATE INTERACTIONS * |
1189 | **************************/ |
1190 | |
1191 | r10 = _mm_mul_ps(rsq10,rinv10); |
1192 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1193 | |
1194 | /* Compute parameters for interactions between i and j atoms */ |
1195 | qq10 = _mm_mul_ps(iq1,jq0); |
1196 | |
1197 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1198 | rt = _mm_mul_ps(r10,vftabscale); |
1199 | vfitab = _mm_cvttps_epi32(rt); |
1200 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1201 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1202 | |
1203 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1204 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1205 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1206 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1207 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1208 | _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); |
1209 | Heps = _mm_mul_ps(vfeps,H); |
1210 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1211 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1212 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
1213 | |
1214 | fscal = felec; |
1215 | |
1216 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1217 | |
1218 | /* Calculate temporary vectorial force */ |
1219 | tx = _mm_mul_ps(fscal,dx10); |
1220 | ty = _mm_mul_ps(fscal,dy10); |
1221 | tz = _mm_mul_ps(fscal,dz10); |
1222 | |
1223 | /* Update vectorial force */ |
1224 | fix1 = _mm_add_ps(fix1,tx); |
1225 | fiy1 = _mm_add_ps(fiy1,ty); |
1226 | fiz1 = _mm_add_ps(fiz1,tz); |
1227 | |
1228 | fjx0 = _mm_add_ps(fjx0,tx); |
1229 | fjy0 = _mm_add_ps(fjy0,ty); |
1230 | fjz0 = _mm_add_ps(fjz0,tz); |
1231 | |
1232 | /************************** |
1233 | * CALCULATE INTERACTIONS * |
1234 | **************************/ |
1235 | |
1236 | r20 = _mm_mul_ps(rsq20,rinv20); |
1237 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1238 | |
1239 | /* Compute parameters for interactions between i and j atoms */ |
1240 | qq20 = _mm_mul_ps(iq2,jq0); |
1241 | |
1242 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1243 | rt = _mm_mul_ps(r20,vftabscale); |
1244 | vfitab = _mm_cvttps_epi32(rt); |
1245 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1246 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1247 | |
1248 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1249 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1250 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1251 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1252 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1253 | _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); |
1254 | Heps = _mm_mul_ps(vfeps,H); |
1255 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1256 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1257 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
1258 | |
1259 | fscal = felec; |
1260 | |
1261 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1262 | |
1263 | /* Calculate temporary vectorial force */ |
1264 | tx = _mm_mul_ps(fscal,dx20); |
1265 | ty = _mm_mul_ps(fscal,dy20); |
1266 | tz = _mm_mul_ps(fscal,dz20); |
1267 | |
1268 | /* Update vectorial force */ |
1269 | fix2 = _mm_add_ps(fix2,tx); |
1270 | fiy2 = _mm_add_ps(fiy2,ty); |
1271 | fiz2 = _mm_add_ps(fiz2,tz); |
1272 | |
1273 | fjx0 = _mm_add_ps(fjx0,tx); |
1274 | fjy0 = _mm_add_ps(fjy0,ty); |
1275 | fjz0 = _mm_add_ps(fjz0,tz); |
1276 | |
1277 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1278 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1279 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1280 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1281 | |
1282 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1283 | |
1284 | /* Inner loop uses 142 flops */ |
1285 | } |
1286 | |
1287 | /* End of innermost loop */ |
1288 | |
1289 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1290 | f+i_coord_offset,fshift+i_shift_offset); |
1291 | |
1292 | /* Increment number of inner iterations */ |
1293 | inneriter += j_index_end - j_index_start; |
1294 | |
1295 | /* Outer loop uses 18 flops */ |
1296 | } |
1297 | |
1298 | /* Increment number of outer iterations */ |
1299 | outeriter += nri; |
1300 | |
1301 | /* Update outer/inner flops */ |
1302 | |
1303 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*142)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*18 + inneriter *142; |
1304 | } |