File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_sse4_1_single.c |
Location: | line 105, 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_ElecCoul_VdwCSTab_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Coulomb |
55 | * VdW interaction: CubicSplineTable |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_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 vdwioffset3; |
92 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
93 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
94 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
95 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
96 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
97 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
98 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
99 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
100 | real *charge; |
101 | int nvdwtype; |
102 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
103 | int *vdwtype; |
104 | real *vdwparam; |
105 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
Value stored to 'one_sixth' during its initialization is never read | |
106 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
107 | __m128i vfitab; |
108 | __m128i ifour = _mm_set1_epi32(4); |
109 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
110 | real *vftab; |
111 | __m128 dummy_mask,cutoff_mask; |
112 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
113 | __m128 one = _mm_set1_ps(1.0); |
114 | __m128 two = _mm_set1_ps(2.0); |
115 | x = xx[0]; |
116 | f = ff[0]; |
117 | |
118 | nri = nlist->nri; |
119 | iinr = nlist->iinr; |
120 | jindex = nlist->jindex; |
121 | jjnr = nlist->jjnr; |
122 | shiftidx = nlist->shift; |
123 | gid = nlist->gid; |
124 | shiftvec = fr->shift_vec[0]; |
125 | fshift = fr->fshift[0]; |
126 | facel = _mm_set1_ps(fr->epsfac); |
127 | charge = mdatoms->chargeA; |
128 | nvdwtype = fr->ntype; |
129 | vdwparam = fr->nbfp; |
130 | vdwtype = mdatoms->typeA; |
131 | |
132 | vftab = kernel_data->table_vdw->data; |
133 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
134 | |
135 | /* Setup water-specific parameters */ |
136 | inr = nlist->iinr[0]; |
137 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
138 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
139 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
140 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
141 | |
142 | /* Avoid stupid compiler warnings */ |
143 | jnrA = jnrB = jnrC = jnrD = 0; |
144 | j_coord_offsetA = 0; |
145 | j_coord_offsetB = 0; |
146 | j_coord_offsetC = 0; |
147 | j_coord_offsetD = 0; |
148 | |
149 | outeriter = 0; |
150 | inneriter = 0; |
151 | |
152 | for(iidx=0;iidx<4*DIM3;iidx++) |
153 | { |
154 | scratch[iidx] = 0.0; |
155 | } |
156 | |
157 | /* Start outer loop over neighborlists */ |
158 | for(iidx=0; iidx<nri; iidx++) |
159 | { |
160 | /* Load shift vector for this list */ |
161 | i_shift_offset = DIM3*shiftidx[iidx]; |
162 | |
163 | /* Load limits for loop over neighbors */ |
164 | j_index_start = jindex[iidx]; |
165 | j_index_end = jindex[iidx+1]; |
166 | |
167 | /* Get outer coordinate index */ |
168 | inr = iinr[iidx]; |
169 | i_coord_offset = DIM3*inr; |
170 | |
171 | /* Load i particle coords and add shift vector */ |
172 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
173 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
174 | |
175 | fix0 = _mm_setzero_ps(); |
176 | fiy0 = _mm_setzero_ps(); |
177 | fiz0 = _mm_setzero_ps(); |
178 | fix1 = _mm_setzero_ps(); |
179 | fiy1 = _mm_setzero_ps(); |
180 | fiz1 = _mm_setzero_ps(); |
181 | fix2 = _mm_setzero_ps(); |
182 | fiy2 = _mm_setzero_ps(); |
183 | fiz2 = _mm_setzero_ps(); |
184 | fix3 = _mm_setzero_ps(); |
185 | fiy3 = _mm_setzero_ps(); |
186 | fiz3 = _mm_setzero_ps(); |
187 | |
188 | /* Reset potential sums */ |
189 | velecsum = _mm_setzero_ps(); |
190 | vvdwsum = _mm_setzero_ps(); |
191 | |
192 | /* Start inner kernel loop */ |
193 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
194 | { |
195 | |
196 | /* Get j neighbor index, and coordinate index */ |
197 | jnrA = jjnr[jidx]; |
198 | jnrB = jjnr[jidx+1]; |
199 | jnrC = jjnr[jidx+2]; |
200 | jnrD = jjnr[jidx+3]; |
201 | j_coord_offsetA = DIM3*jnrA; |
202 | j_coord_offsetB = DIM3*jnrB; |
203 | j_coord_offsetC = DIM3*jnrC; |
204 | j_coord_offsetD = DIM3*jnrD; |
205 | |
206 | /* load j atom coordinates */ |
207 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
208 | x+j_coord_offsetC,x+j_coord_offsetD, |
209 | &jx0,&jy0,&jz0); |
210 | |
211 | /* Calculate displacement vector */ |
212 | dx00 = _mm_sub_ps(ix0,jx0); |
213 | dy00 = _mm_sub_ps(iy0,jy0); |
214 | dz00 = _mm_sub_ps(iz0,jz0); |
215 | dx10 = _mm_sub_ps(ix1,jx0); |
216 | dy10 = _mm_sub_ps(iy1,jy0); |
217 | dz10 = _mm_sub_ps(iz1,jz0); |
218 | dx20 = _mm_sub_ps(ix2,jx0); |
219 | dy20 = _mm_sub_ps(iy2,jy0); |
220 | dz20 = _mm_sub_ps(iz2,jz0); |
221 | dx30 = _mm_sub_ps(ix3,jx0); |
222 | dy30 = _mm_sub_ps(iy3,jy0); |
223 | dz30 = _mm_sub_ps(iz3,jz0); |
224 | |
225 | /* Calculate squared distance and things based on it */ |
226 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
227 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
228 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
229 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
230 | |
231 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
232 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
233 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
234 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
235 | |
236 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
237 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
238 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
239 | |
240 | /* Load parameters for j particles */ |
241 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
242 | charge+jnrC+0,charge+jnrD+0); |
243 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
244 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
245 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
246 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
247 | |
248 | fjx0 = _mm_setzero_ps(); |
249 | fjy0 = _mm_setzero_ps(); |
250 | fjz0 = _mm_setzero_ps(); |
251 | |
252 | /************************** |
253 | * CALCULATE INTERACTIONS * |
254 | **************************/ |
255 | |
256 | r00 = _mm_mul_ps(rsq00,rinv00); |
257 | |
258 | /* Compute parameters for interactions between i and j atoms */ |
259 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
260 | vdwparam+vdwioffset0+vdwjidx0B, |
261 | vdwparam+vdwioffset0+vdwjidx0C, |
262 | vdwparam+vdwioffset0+vdwjidx0D, |
263 | &c6_00,&c12_00); |
264 | |
265 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
266 | rt = _mm_mul_ps(r00,vftabscale); |
267 | vfitab = _mm_cvttps_epi32(rt); |
268 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
269 | vfitab = _mm_slli_epi32(vfitab,3); |
270 | |
271 | /* CUBIC SPLINE TABLE DISPERSION */ |
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 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
302 | |
303 | fscal = fvdw; |
304 | |
305 | /* Calculate temporary vectorial force */ |
306 | tx = _mm_mul_ps(fscal,dx00); |
307 | ty = _mm_mul_ps(fscal,dy00); |
308 | tz = _mm_mul_ps(fscal,dz00); |
309 | |
310 | /* Update vectorial force */ |
311 | fix0 = _mm_add_ps(fix0,tx); |
312 | fiy0 = _mm_add_ps(fiy0,ty); |
313 | fiz0 = _mm_add_ps(fiz0,tz); |
314 | |
315 | fjx0 = _mm_add_ps(fjx0,tx); |
316 | fjy0 = _mm_add_ps(fjy0,ty); |
317 | fjz0 = _mm_add_ps(fjz0,tz); |
318 | |
319 | /************************** |
320 | * CALCULATE INTERACTIONS * |
321 | **************************/ |
322 | |
323 | /* Compute parameters for interactions between i and j atoms */ |
324 | qq10 = _mm_mul_ps(iq1,jq0); |
325 | |
326 | /* COULOMB ELECTROSTATICS */ |
327 | velec = _mm_mul_ps(qq10,rinv10); |
328 | felec = _mm_mul_ps(velec,rinvsq10); |
329 | |
330 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
331 | velecsum = _mm_add_ps(velecsum,velec); |
332 | |
333 | fscal = felec; |
334 | |
335 | /* Calculate temporary vectorial force */ |
336 | tx = _mm_mul_ps(fscal,dx10); |
337 | ty = _mm_mul_ps(fscal,dy10); |
338 | tz = _mm_mul_ps(fscal,dz10); |
339 | |
340 | /* Update vectorial force */ |
341 | fix1 = _mm_add_ps(fix1,tx); |
342 | fiy1 = _mm_add_ps(fiy1,ty); |
343 | fiz1 = _mm_add_ps(fiz1,tz); |
344 | |
345 | fjx0 = _mm_add_ps(fjx0,tx); |
346 | fjy0 = _mm_add_ps(fjy0,ty); |
347 | fjz0 = _mm_add_ps(fjz0,tz); |
348 | |
349 | /************************** |
350 | * CALCULATE INTERACTIONS * |
351 | **************************/ |
352 | |
353 | /* Compute parameters for interactions between i and j atoms */ |
354 | qq20 = _mm_mul_ps(iq2,jq0); |
355 | |
356 | /* COULOMB ELECTROSTATICS */ |
357 | velec = _mm_mul_ps(qq20,rinv20); |
358 | felec = _mm_mul_ps(velec,rinvsq20); |
359 | |
360 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
361 | velecsum = _mm_add_ps(velecsum,velec); |
362 | |
363 | fscal = felec; |
364 | |
365 | /* Calculate temporary vectorial force */ |
366 | tx = _mm_mul_ps(fscal,dx20); |
367 | ty = _mm_mul_ps(fscal,dy20); |
368 | tz = _mm_mul_ps(fscal,dz20); |
369 | |
370 | /* Update vectorial force */ |
371 | fix2 = _mm_add_ps(fix2,tx); |
372 | fiy2 = _mm_add_ps(fiy2,ty); |
373 | fiz2 = _mm_add_ps(fiz2,tz); |
374 | |
375 | fjx0 = _mm_add_ps(fjx0,tx); |
376 | fjy0 = _mm_add_ps(fjy0,ty); |
377 | fjz0 = _mm_add_ps(fjz0,tz); |
378 | |
379 | /************************** |
380 | * CALCULATE INTERACTIONS * |
381 | **************************/ |
382 | |
383 | /* Compute parameters for interactions between i and j atoms */ |
384 | qq30 = _mm_mul_ps(iq3,jq0); |
385 | |
386 | /* COULOMB ELECTROSTATICS */ |
387 | velec = _mm_mul_ps(qq30,rinv30); |
388 | felec = _mm_mul_ps(velec,rinvsq30); |
389 | |
390 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
391 | velecsum = _mm_add_ps(velecsum,velec); |
392 | |
393 | fscal = felec; |
394 | |
395 | /* Calculate temporary vectorial force */ |
396 | tx = _mm_mul_ps(fscal,dx30); |
397 | ty = _mm_mul_ps(fscal,dy30); |
398 | tz = _mm_mul_ps(fscal,dz30); |
399 | |
400 | /* Update vectorial force */ |
401 | fix3 = _mm_add_ps(fix3,tx); |
402 | fiy3 = _mm_add_ps(fiy3,ty); |
403 | fiz3 = _mm_add_ps(fiz3,tz); |
404 | |
405 | fjx0 = _mm_add_ps(fjx0,tx); |
406 | fjy0 = _mm_add_ps(fjy0,ty); |
407 | fjz0 = _mm_add_ps(fjz0,tz); |
408 | |
409 | fjptrA = f+j_coord_offsetA; |
410 | fjptrB = f+j_coord_offsetB; |
411 | fjptrC = f+j_coord_offsetC; |
412 | fjptrD = f+j_coord_offsetD; |
413 | |
414 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
415 | |
416 | /* Inner loop uses 140 flops */ |
417 | } |
418 | |
419 | if(jidx<j_index_end) |
420 | { |
421 | |
422 | /* Get j neighbor index, and coordinate index */ |
423 | jnrlistA = jjnr[jidx]; |
424 | jnrlistB = jjnr[jidx+1]; |
425 | jnrlistC = jjnr[jidx+2]; |
426 | jnrlistD = jjnr[jidx+3]; |
427 | /* Sign of each element will be negative for non-real atoms. |
428 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
429 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
430 | */ |
431 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
432 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
433 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
434 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
435 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
436 | j_coord_offsetA = DIM3*jnrA; |
437 | j_coord_offsetB = DIM3*jnrB; |
438 | j_coord_offsetC = DIM3*jnrC; |
439 | j_coord_offsetD = DIM3*jnrD; |
440 | |
441 | /* load j atom coordinates */ |
442 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
443 | x+j_coord_offsetC,x+j_coord_offsetD, |
444 | &jx0,&jy0,&jz0); |
445 | |
446 | /* Calculate displacement vector */ |
447 | dx00 = _mm_sub_ps(ix0,jx0); |
448 | dy00 = _mm_sub_ps(iy0,jy0); |
449 | dz00 = _mm_sub_ps(iz0,jz0); |
450 | dx10 = _mm_sub_ps(ix1,jx0); |
451 | dy10 = _mm_sub_ps(iy1,jy0); |
452 | dz10 = _mm_sub_ps(iz1,jz0); |
453 | dx20 = _mm_sub_ps(ix2,jx0); |
454 | dy20 = _mm_sub_ps(iy2,jy0); |
455 | dz20 = _mm_sub_ps(iz2,jz0); |
456 | dx30 = _mm_sub_ps(ix3,jx0); |
457 | dy30 = _mm_sub_ps(iy3,jy0); |
458 | dz30 = _mm_sub_ps(iz3,jz0); |
459 | |
460 | /* Calculate squared distance and things based on it */ |
461 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
462 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
463 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
464 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
465 | |
466 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
467 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
468 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
469 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
470 | |
471 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
472 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
473 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
474 | |
475 | /* Load parameters for j particles */ |
476 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
477 | charge+jnrC+0,charge+jnrD+0); |
478 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
479 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
480 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
481 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
482 | |
483 | fjx0 = _mm_setzero_ps(); |
484 | fjy0 = _mm_setzero_ps(); |
485 | fjz0 = _mm_setzero_ps(); |
486 | |
487 | /************************** |
488 | * CALCULATE INTERACTIONS * |
489 | **************************/ |
490 | |
491 | r00 = _mm_mul_ps(rsq00,rinv00); |
492 | r00 = _mm_andnot_ps(dummy_mask,r00); |
493 | |
494 | /* Compute parameters for interactions between i and j atoms */ |
495 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
496 | vdwparam+vdwioffset0+vdwjidx0B, |
497 | vdwparam+vdwioffset0+vdwjidx0C, |
498 | vdwparam+vdwioffset0+vdwjidx0D, |
499 | &c6_00,&c12_00); |
500 | |
501 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
502 | rt = _mm_mul_ps(r00,vftabscale); |
503 | vfitab = _mm_cvttps_epi32(rt); |
504 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
505 | vfitab = _mm_slli_epi32(vfitab,3); |
506 | |
507 | /* CUBIC SPLINE TABLE DISPERSION */ |
508 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
509 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
510 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
511 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
512 | _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); |
513 | Heps = _mm_mul_ps(vfeps,H); |
514 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
515 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
516 | vvdw6 = _mm_mul_ps(c6_00,VV); |
517 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
518 | fvdw6 = _mm_mul_ps(c6_00,FF); |
519 | |
520 | /* CUBIC SPLINE TABLE REPULSION */ |
521 | vfitab = _mm_add_epi32(vfitab,ifour); |
522 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
523 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
524 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
525 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
526 | _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); |
527 | Heps = _mm_mul_ps(vfeps,H); |
528 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
529 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
530 | vvdw12 = _mm_mul_ps(c12_00,VV); |
531 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
532 | fvdw12 = _mm_mul_ps(c12_00,FF); |
533 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
534 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
535 | |
536 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
537 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
538 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
539 | |
540 | fscal = fvdw; |
541 | |
542 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
543 | |
544 | /* Calculate temporary vectorial force */ |
545 | tx = _mm_mul_ps(fscal,dx00); |
546 | ty = _mm_mul_ps(fscal,dy00); |
547 | tz = _mm_mul_ps(fscal,dz00); |
548 | |
549 | /* Update vectorial force */ |
550 | fix0 = _mm_add_ps(fix0,tx); |
551 | fiy0 = _mm_add_ps(fiy0,ty); |
552 | fiz0 = _mm_add_ps(fiz0,tz); |
553 | |
554 | fjx0 = _mm_add_ps(fjx0,tx); |
555 | fjy0 = _mm_add_ps(fjy0,ty); |
556 | fjz0 = _mm_add_ps(fjz0,tz); |
557 | |
558 | /************************** |
559 | * CALCULATE INTERACTIONS * |
560 | **************************/ |
561 | |
562 | /* Compute parameters for interactions between i and j atoms */ |
563 | qq10 = _mm_mul_ps(iq1,jq0); |
564 | |
565 | /* COULOMB ELECTROSTATICS */ |
566 | velec = _mm_mul_ps(qq10,rinv10); |
567 | felec = _mm_mul_ps(velec,rinvsq10); |
568 | |
569 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
570 | velec = _mm_andnot_ps(dummy_mask,velec); |
571 | velecsum = _mm_add_ps(velecsum,velec); |
572 | |
573 | fscal = felec; |
574 | |
575 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
576 | |
577 | /* Calculate temporary vectorial force */ |
578 | tx = _mm_mul_ps(fscal,dx10); |
579 | ty = _mm_mul_ps(fscal,dy10); |
580 | tz = _mm_mul_ps(fscal,dz10); |
581 | |
582 | /* Update vectorial force */ |
583 | fix1 = _mm_add_ps(fix1,tx); |
584 | fiy1 = _mm_add_ps(fiy1,ty); |
585 | fiz1 = _mm_add_ps(fiz1,tz); |
586 | |
587 | fjx0 = _mm_add_ps(fjx0,tx); |
588 | fjy0 = _mm_add_ps(fjy0,ty); |
589 | fjz0 = _mm_add_ps(fjz0,tz); |
590 | |
591 | /************************** |
592 | * CALCULATE INTERACTIONS * |
593 | **************************/ |
594 | |
595 | /* Compute parameters for interactions between i and j atoms */ |
596 | qq20 = _mm_mul_ps(iq2,jq0); |
597 | |
598 | /* COULOMB ELECTROSTATICS */ |
599 | velec = _mm_mul_ps(qq20,rinv20); |
600 | felec = _mm_mul_ps(velec,rinvsq20); |
601 | |
602 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
603 | velec = _mm_andnot_ps(dummy_mask,velec); |
604 | velecsum = _mm_add_ps(velecsum,velec); |
605 | |
606 | fscal = felec; |
607 | |
608 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
609 | |
610 | /* Calculate temporary vectorial force */ |
611 | tx = _mm_mul_ps(fscal,dx20); |
612 | ty = _mm_mul_ps(fscal,dy20); |
613 | tz = _mm_mul_ps(fscal,dz20); |
614 | |
615 | /* Update vectorial force */ |
616 | fix2 = _mm_add_ps(fix2,tx); |
617 | fiy2 = _mm_add_ps(fiy2,ty); |
618 | fiz2 = _mm_add_ps(fiz2,tz); |
619 | |
620 | fjx0 = _mm_add_ps(fjx0,tx); |
621 | fjy0 = _mm_add_ps(fjy0,ty); |
622 | fjz0 = _mm_add_ps(fjz0,tz); |
623 | |
624 | /************************** |
625 | * CALCULATE INTERACTIONS * |
626 | **************************/ |
627 | |
628 | /* Compute parameters for interactions between i and j atoms */ |
629 | qq30 = _mm_mul_ps(iq3,jq0); |
630 | |
631 | /* COULOMB ELECTROSTATICS */ |
632 | velec = _mm_mul_ps(qq30,rinv30); |
633 | felec = _mm_mul_ps(velec,rinvsq30); |
634 | |
635 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
636 | velec = _mm_andnot_ps(dummy_mask,velec); |
637 | velecsum = _mm_add_ps(velecsum,velec); |
638 | |
639 | fscal = felec; |
640 | |
641 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
642 | |
643 | /* Calculate temporary vectorial force */ |
644 | tx = _mm_mul_ps(fscal,dx30); |
645 | ty = _mm_mul_ps(fscal,dy30); |
646 | tz = _mm_mul_ps(fscal,dz30); |
647 | |
648 | /* Update vectorial force */ |
649 | fix3 = _mm_add_ps(fix3,tx); |
650 | fiy3 = _mm_add_ps(fiy3,ty); |
651 | fiz3 = _mm_add_ps(fiz3,tz); |
652 | |
653 | fjx0 = _mm_add_ps(fjx0,tx); |
654 | fjy0 = _mm_add_ps(fjy0,ty); |
655 | fjz0 = _mm_add_ps(fjz0,tz); |
656 | |
657 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
658 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
659 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
660 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
661 | |
662 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
663 | |
664 | /* Inner loop uses 141 flops */ |
665 | } |
666 | |
667 | /* End of innermost loop */ |
668 | |
669 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
670 | f+i_coord_offset,fshift+i_shift_offset); |
671 | |
672 | ggid = gid[iidx]; |
673 | /* Update potential energies */ |
674 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
675 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
676 | |
677 | /* Increment number of inner iterations */ |
678 | inneriter += j_index_end - j_index_start; |
679 | |
680 | /* Outer loop uses 26 flops */ |
681 | } |
682 | |
683 | /* Increment number of outer iterations */ |
684 | outeriter += nri; |
685 | |
686 | /* Update outer/inner flops */ |
687 | |
688 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*141)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*26 + inneriter *141; |
689 | } |
690 | /* |
691 | * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_sse4_1_single |
692 | * Electrostatics interaction: Coulomb |
693 | * VdW interaction: CubicSplineTable |
694 | * Geometry: Water4-Particle |
695 | * Calculate force/pot: Force |
696 | */ |
697 | void |
698 | nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_sse4_1_single |
699 | (t_nblist * gmx_restrict nlist, |
700 | rvec * gmx_restrict xx, |
701 | rvec * gmx_restrict ff, |
702 | t_forcerec * gmx_restrict fr, |
703 | t_mdatoms * gmx_restrict mdatoms, |
704 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
705 | t_nrnb * gmx_restrict nrnb) |
706 | { |
707 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
708 | * just 0 for non-waters. |
709 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
710 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
711 | */ |
712 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
713 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
714 | int jnrA,jnrB,jnrC,jnrD; |
715 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
716 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
717 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
718 | real rcutoff_scalar; |
719 | real *shiftvec,*fshift,*x,*f; |
720 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
721 | real scratch[4*DIM3]; |
722 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
723 | int vdwioffset0; |
724 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
725 | int vdwioffset1; |
726 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
727 | int vdwioffset2; |
728 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
729 | int vdwioffset3; |
730 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
731 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
732 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
733 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
734 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
735 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
736 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
737 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
738 | real *charge; |
739 | int nvdwtype; |
740 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
741 | int *vdwtype; |
742 | real *vdwparam; |
743 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
744 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
745 | __m128i vfitab; |
746 | __m128i ifour = _mm_set1_epi32(4); |
747 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
748 | real *vftab; |
749 | __m128 dummy_mask,cutoff_mask; |
750 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
751 | __m128 one = _mm_set1_ps(1.0); |
752 | __m128 two = _mm_set1_ps(2.0); |
753 | x = xx[0]; |
754 | f = ff[0]; |
755 | |
756 | nri = nlist->nri; |
757 | iinr = nlist->iinr; |
758 | jindex = nlist->jindex; |
759 | jjnr = nlist->jjnr; |
760 | shiftidx = nlist->shift; |
761 | gid = nlist->gid; |
762 | shiftvec = fr->shift_vec[0]; |
763 | fshift = fr->fshift[0]; |
764 | facel = _mm_set1_ps(fr->epsfac); |
765 | charge = mdatoms->chargeA; |
766 | nvdwtype = fr->ntype; |
767 | vdwparam = fr->nbfp; |
768 | vdwtype = mdatoms->typeA; |
769 | |
770 | vftab = kernel_data->table_vdw->data; |
771 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
772 | |
773 | /* Setup water-specific parameters */ |
774 | inr = nlist->iinr[0]; |
775 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
776 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
777 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
778 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
779 | |
780 | /* Avoid stupid compiler warnings */ |
781 | jnrA = jnrB = jnrC = jnrD = 0; |
782 | j_coord_offsetA = 0; |
783 | j_coord_offsetB = 0; |
784 | j_coord_offsetC = 0; |
785 | j_coord_offsetD = 0; |
786 | |
787 | outeriter = 0; |
788 | inneriter = 0; |
789 | |
790 | for(iidx=0;iidx<4*DIM3;iidx++) |
791 | { |
792 | scratch[iidx] = 0.0; |
793 | } |
794 | |
795 | /* Start outer loop over neighborlists */ |
796 | for(iidx=0; iidx<nri; iidx++) |
797 | { |
798 | /* Load shift vector for this list */ |
799 | i_shift_offset = DIM3*shiftidx[iidx]; |
800 | |
801 | /* Load limits for loop over neighbors */ |
802 | j_index_start = jindex[iidx]; |
803 | j_index_end = jindex[iidx+1]; |
804 | |
805 | /* Get outer coordinate index */ |
806 | inr = iinr[iidx]; |
807 | i_coord_offset = DIM3*inr; |
808 | |
809 | /* Load i particle coords and add shift vector */ |
810 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
811 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
812 | |
813 | fix0 = _mm_setzero_ps(); |
814 | fiy0 = _mm_setzero_ps(); |
815 | fiz0 = _mm_setzero_ps(); |
816 | fix1 = _mm_setzero_ps(); |
817 | fiy1 = _mm_setzero_ps(); |
818 | fiz1 = _mm_setzero_ps(); |
819 | fix2 = _mm_setzero_ps(); |
820 | fiy2 = _mm_setzero_ps(); |
821 | fiz2 = _mm_setzero_ps(); |
822 | fix3 = _mm_setzero_ps(); |
823 | fiy3 = _mm_setzero_ps(); |
824 | fiz3 = _mm_setzero_ps(); |
825 | |
826 | /* Start inner kernel loop */ |
827 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
828 | { |
829 | |
830 | /* Get j neighbor index, and coordinate index */ |
831 | jnrA = jjnr[jidx]; |
832 | jnrB = jjnr[jidx+1]; |
833 | jnrC = jjnr[jidx+2]; |
834 | jnrD = jjnr[jidx+3]; |
835 | j_coord_offsetA = DIM3*jnrA; |
836 | j_coord_offsetB = DIM3*jnrB; |
837 | j_coord_offsetC = DIM3*jnrC; |
838 | j_coord_offsetD = DIM3*jnrD; |
839 | |
840 | /* load j atom coordinates */ |
841 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
842 | x+j_coord_offsetC,x+j_coord_offsetD, |
843 | &jx0,&jy0,&jz0); |
844 | |
845 | /* Calculate displacement vector */ |
846 | dx00 = _mm_sub_ps(ix0,jx0); |
847 | dy00 = _mm_sub_ps(iy0,jy0); |
848 | dz00 = _mm_sub_ps(iz0,jz0); |
849 | dx10 = _mm_sub_ps(ix1,jx0); |
850 | dy10 = _mm_sub_ps(iy1,jy0); |
851 | dz10 = _mm_sub_ps(iz1,jz0); |
852 | dx20 = _mm_sub_ps(ix2,jx0); |
853 | dy20 = _mm_sub_ps(iy2,jy0); |
854 | dz20 = _mm_sub_ps(iz2,jz0); |
855 | dx30 = _mm_sub_ps(ix3,jx0); |
856 | dy30 = _mm_sub_ps(iy3,jy0); |
857 | dz30 = _mm_sub_ps(iz3,jz0); |
858 | |
859 | /* Calculate squared distance and things based on it */ |
860 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
861 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
862 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
863 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
864 | |
865 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
866 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
867 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
868 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
869 | |
870 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
871 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
872 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
873 | |
874 | /* Load parameters for j particles */ |
875 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
876 | charge+jnrC+0,charge+jnrD+0); |
877 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
878 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
879 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
880 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
881 | |
882 | fjx0 = _mm_setzero_ps(); |
883 | fjy0 = _mm_setzero_ps(); |
884 | fjz0 = _mm_setzero_ps(); |
885 | |
886 | /************************** |
887 | * CALCULATE INTERACTIONS * |
888 | **************************/ |
889 | |
890 | r00 = _mm_mul_ps(rsq00,rinv00); |
891 | |
892 | /* Compute parameters for interactions between i and j atoms */ |
893 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
894 | vdwparam+vdwioffset0+vdwjidx0B, |
895 | vdwparam+vdwioffset0+vdwjidx0C, |
896 | vdwparam+vdwioffset0+vdwjidx0D, |
897 | &c6_00,&c12_00); |
898 | |
899 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
900 | rt = _mm_mul_ps(r00,vftabscale); |
901 | vfitab = _mm_cvttps_epi32(rt); |
902 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
903 | vfitab = _mm_slli_epi32(vfitab,3); |
904 | |
905 | /* CUBIC SPLINE TABLE DISPERSION */ |
906 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
907 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
908 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
909 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
910 | _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); |
911 | Heps = _mm_mul_ps(vfeps,H); |
912 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
913 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
914 | fvdw6 = _mm_mul_ps(c6_00,FF); |
915 | |
916 | /* CUBIC SPLINE TABLE REPULSION */ |
917 | vfitab = _mm_add_epi32(vfitab,ifour); |
918 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
919 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
920 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
921 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
922 | _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); |
923 | Heps = _mm_mul_ps(vfeps,H); |
924 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
925 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
926 | fvdw12 = _mm_mul_ps(c12_00,FF); |
927 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
928 | |
929 | fscal = fvdw; |
930 | |
931 | /* Calculate temporary vectorial force */ |
932 | tx = _mm_mul_ps(fscal,dx00); |
933 | ty = _mm_mul_ps(fscal,dy00); |
934 | tz = _mm_mul_ps(fscal,dz00); |
935 | |
936 | /* Update vectorial force */ |
937 | fix0 = _mm_add_ps(fix0,tx); |
938 | fiy0 = _mm_add_ps(fiy0,ty); |
939 | fiz0 = _mm_add_ps(fiz0,tz); |
940 | |
941 | fjx0 = _mm_add_ps(fjx0,tx); |
942 | fjy0 = _mm_add_ps(fjy0,ty); |
943 | fjz0 = _mm_add_ps(fjz0,tz); |
944 | |
945 | /************************** |
946 | * CALCULATE INTERACTIONS * |
947 | **************************/ |
948 | |
949 | /* Compute parameters for interactions between i and j atoms */ |
950 | qq10 = _mm_mul_ps(iq1,jq0); |
951 | |
952 | /* COULOMB ELECTROSTATICS */ |
953 | velec = _mm_mul_ps(qq10,rinv10); |
954 | felec = _mm_mul_ps(velec,rinvsq10); |
955 | |
956 | fscal = felec; |
957 | |
958 | /* Calculate temporary vectorial force */ |
959 | tx = _mm_mul_ps(fscal,dx10); |
960 | ty = _mm_mul_ps(fscal,dy10); |
961 | tz = _mm_mul_ps(fscal,dz10); |
962 | |
963 | /* Update vectorial force */ |
964 | fix1 = _mm_add_ps(fix1,tx); |
965 | fiy1 = _mm_add_ps(fiy1,ty); |
966 | fiz1 = _mm_add_ps(fiz1,tz); |
967 | |
968 | fjx0 = _mm_add_ps(fjx0,tx); |
969 | fjy0 = _mm_add_ps(fjy0,ty); |
970 | fjz0 = _mm_add_ps(fjz0,tz); |
971 | |
972 | /************************** |
973 | * CALCULATE INTERACTIONS * |
974 | **************************/ |
975 | |
976 | /* Compute parameters for interactions between i and j atoms */ |
977 | qq20 = _mm_mul_ps(iq2,jq0); |
978 | |
979 | /* COULOMB ELECTROSTATICS */ |
980 | velec = _mm_mul_ps(qq20,rinv20); |
981 | felec = _mm_mul_ps(velec,rinvsq20); |
982 | |
983 | fscal = felec; |
984 | |
985 | /* Calculate temporary vectorial force */ |
986 | tx = _mm_mul_ps(fscal,dx20); |
987 | ty = _mm_mul_ps(fscal,dy20); |
988 | tz = _mm_mul_ps(fscal,dz20); |
989 | |
990 | /* Update vectorial force */ |
991 | fix2 = _mm_add_ps(fix2,tx); |
992 | fiy2 = _mm_add_ps(fiy2,ty); |
993 | fiz2 = _mm_add_ps(fiz2,tz); |
994 | |
995 | fjx0 = _mm_add_ps(fjx0,tx); |
996 | fjy0 = _mm_add_ps(fjy0,ty); |
997 | fjz0 = _mm_add_ps(fjz0,tz); |
998 | |
999 | /************************** |
1000 | * CALCULATE INTERACTIONS * |
1001 | **************************/ |
1002 | |
1003 | /* Compute parameters for interactions between i and j atoms */ |
1004 | qq30 = _mm_mul_ps(iq3,jq0); |
1005 | |
1006 | /* COULOMB ELECTROSTATICS */ |
1007 | velec = _mm_mul_ps(qq30,rinv30); |
1008 | felec = _mm_mul_ps(velec,rinvsq30); |
1009 | |
1010 | fscal = felec; |
1011 | |
1012 | /* Calculate temporary vectorial force */ |
1013 | tx = _mm_mul_ps(fscal,dx30); |
1014 | ty = _mm_mul_ps(fscal,dy30); |
1015 | tz = _mm_mul_ps(fscal,dz30); |
1016 | |
1017 | /* Update vectorial force */ |
1018 | fix3 = _mm_add_ps(fix3,tx); |
1019 | fiy3 = _mm_add_ps(fiy3,ty); |
1020 | fiz3 = _mm_add_ps(fiz3,tz); |
1021 | |
1022 | fjx0 = _mm_add_ps(fjx0,tx); |
1023 | fjy0 = _mm_add_ps(fjy0,ty); |
1024 | fjz0 = _mm_add_ps(fjz0,tz); |
1025 | |
1026 | fjptrA = f+j_coord_offsetA; |
1027 | fjptrB = f+j_coord_offsetB; |
1028 | fjptrC = f+j_coord_offsetC; |
1029 | fjptrD = f+j_coord_offsetD; |
1030 | |
1031 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1032 | |
1033 | /* Inner loop uses 129 flops */ |
1034 | } |
1035 | |
1036 | if(jidx<j_index_end) |
1037 | { |
1038 | |
1039 | /* Get j neighbor index, and coordinate index */ |
1040 | jnrlistA = jjnr[jidx]; |
1041 | jnrlistB = jjnr[jidx+1]; |
1042 | jnrlistC = jjnr[jidx+2]; |
1043 | jnrlistD = jjnr[jidx+3]; |
1044 | /* Sign of each element will be negative for non-real atoms. |
1045 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1046 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1047 | */ |
1048 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1049 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1050 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1051 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1052 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1053 | j_coord_offsetA = DIM3*jnrA; |
1054 | j_coord_offsetB = DIM3*jnrB; |
1055 | j_coord_offsetC = DIM3*jnrC; |
1056 | j_coord_offsetD = DIM3*jnrD; |
1057 | |
1058 | /* load j atom coordinates */ |
1059 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1060 | x+j_coord_offsetC,x+j_coord_offsetD, |
1061 | &jx0,&jy0,&jz0); |
1062 | |
1063 | /* Calculate displacement vector */ |
1064 | dx00 = _mm_sub_ps(ix0,jx0); |
1065 | dy00 = _mm_sub_ps(iy0,jy0); |
1066 | dz00 = _mm_sub_ps(iz0,jz0); |
1067 | dx10 = _mm_sub_ps(ix1,jx0); |
1068 | dy10 = _mm_sub_ps(iy1,jy0); |
1069 | dz10 = _mm_sub_ps(iz1,jz0); |
1070 | dx20 = _mm_sub_ps(ix2,jx0); |
1071 | dy20 = _mm_sub_ps(iy2,jy0); |
1072 | dz20 = _mm_sub_ps(iz2,jz0); |
1073 | dx30 = _mm_sub_ps(ix3,jx0); |
1074 | dy30 = _mm_sub_ps(iy3,jy0); |
1075 | dz30 = _mm_sub_ps(iz3,jz0); |
1076 | |
1077 | /* Calculate squared distance and things based on it */ |
1078 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1079 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1080 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1081 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
1082 | |
1083 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1084 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1085 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1086 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1087 | |
1088 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1089 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1090 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
1091 | |
1092 | /* Load parameters for j particles */ |
1093 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1094 | charge+jnrC+0,charge+jnrD+0); |
1095 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1096 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1097 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1098 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1099 | |
1100 | fjx0 = _mm_setzero_ps(); |
1101 | fjy0 = _mm_setzero_ps(); |
1102 | fjz0 = _mm_setzero_ps(); |
1103 | |
1104 | /************************** |
1105 | * CALCULATE INTERACTIONS * |
1106 | **************************/ |
1107 | |
1108 | r00 = _mm_mul_ps(rsq00,rinv00); |
1109 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1110 | |
1111 | /* Compute parameters for interactions between i and j atoms */ |
1112 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1113 | vdwparam+vdwioffset0+vdwjidx0B, |
1114 | vdwparam+vdwioffset0+vdwjidx0C, |
1115 | vdwparam+vdwioffset0+vdwjidx0D, |
1116 | &c6_00,&c12_00); |
1117 | |
1118 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1119 | rt = _mm_mul_ps(r00,vftabscale); |
1120 | vfitab = _mm_cvttps_epi32(rt); |
1121 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1122 | vfitab = _mm_slli_epi32(vfitab,3); |
1123 | |
1124 | /* CUBIC SPLINE TABLE DISPERSION */ |
1125 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1126 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1127 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1128 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1129 | _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); |
1130 | Heps = _mm_mul_ps(vfeps,H); |
1131 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1132 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1133 | fvdw6 = _mm_mul_ps(c6_00,FF); |
1134 | |
1135 | /* CUBIC SPLINE TABLE REPULSION */ |
1136 | vfitab = _mm_add_epi32(vfitab,ifour); |
1137 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1138 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1139 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1140 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1141 | _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); |
1142 | Heps = _mm_mul_ps(vfeps,H); |
1143 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1144 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1145 | fvdw12 = _mm_mul_ps(c12_00,FF); |
1146 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
1147 | |
1148 | fscal = fvdw; |
1149 | |
1150 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1151 | |
1152 | /* Calculate temporary vectorial force */ |
1153 | tx = _mm_mul_ps(fscal,dx00); |
1154 | ty = _mm_mul_ps(fscal,dy00); |
1155 | tz = _mm_mul_ps(fscal,dz00); |
1156 | |
1157 | /* Update vectorial force */ |
1158 | fix0 = _mm_add_ps(fix0,tx); |
1159 | fiy0 = _mm_add_ps(fiy0,ty); |
1160 | fiz0 = _mm_add_ps(fiz0,tz); |
1161 | |
1162 | fjx0 = _mm_add_ps(fjx0,tx); |
1163 | fjy0 = _mm_add_ps(fjy0,ty); |
1164 | fjz0 = _mm_add_ps(fjz0,tz); |
1165 | |
1166 | /************************** |
1167 | * CALCULATE INTERACTIONS * |
1168 | **************************/ |
1169 | |
1170 | /* Compute parameters for interactions between i and j atoms */ |
1171 | qq10 = _mm_mul_ps(iq1,jq0); |
1172 | |
1173 | /* COULOMB ELECTROSTATICS */ |
1174 | velec = _mm_mul_ps(qq10,rinv10); |
1175 | felec = _mm_mul_ps(velec,rinvsq10); |
1176 | |
1177 | fscal = felec; |
1178 | |
1179 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1180 | |
1181 | /* Calculate temporary vectorial force */ |
1182 | tx = _mm_mul_ps(fscal,dx10); |
1183 | ty = _mm_mul_ps(fscal,dy10); |
1184 | tz = _mm_mul_ps(fscal,dz10); |
1185 | |
1186 | /* Update vectorial force */ |
1187 | fix1 = _mm_add_ps(fix1,tx); |
1188 | fiy1 = _mm_add_ps(fiy1,ty); |
1189 | fiz1 = _mm_add_ps(fiz1,tz); |
1190 | |
1191 | fjx0 = _mm_add_ps(fjx0,tx); |
1192 | fjy0 = _mm_add_ps(fjy0,ty); |
1193 | fjz0 = _mm_add_ps(fjz0,tz); |
1194 | |
1195 | /************************** |
1196 | * CALCULATE INTERACTIONS * |
1197 | **************************/ |
1198 | |
1199 | /* Compute parameters for interactions between i and j atoms */ |
1200 | qq20 = _mm_mul_ps(iq2,jq0); |
1201 | |
1202 | /* COULOMB ELECTROSTATICS */ |
1203 | velec = _mm_mul_ps(qq20,rinv20); |
1204 | felec = _mm_mul_ps(velec,rinvsq20); |
1205 | |
1206 | fscal = felec; |
1207 | |
1208 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1209 | |
1210 | /* Calculate temporary vectorial force */ |
1211 | tx = _mm_mul_ps(fscal,dx20); |
1212 | ty = _mm_mul_ps(fscal,dy20); |
1213 | tz = _mm_mul_ps(fscal,dz20); |
1214 | |
1215 | /* Update vectorial force */ |
1216 | fix2 = _mm_add_ps(fix2,tx); |
1217 | fiy2 = _mm_add_ps(fiy2,ty); |
1218 | fiz2 = _mm_add_ps(fiz2,tz); |
1219 | |
1220 | fjx0 = _mm_add_ps(fjx0,tx); |
1221 | fjy0 = _mm_add_ps(fjy0,ty); |
1222 | fjz0 = _mm_add_ps(fjz0,tz); |
1223 | |
1224 | /************************** |
1225 | * CALCULATE INTERACTIONS * |
1226 | **************************/ |
1227 | |
1228 | /* Compute parameters for interactions between i and j atoms */ |
1229 | qq30 = _mm_mul_ps(iq3,jq0); |
1230 | |
1231 | /* COULOMB ELECTROSTATICS */ |
1232 | velec = _mm_mul_ps(qq30,rinv30); |
1233 | felec = _mm_mul_ps(velec,rinvsq30); |
1234 | |
1235 | fscal = felec; |
1236 | |
1237 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1238 | |
1239 | /* Calculate temporary vectorial force */ |
1240 | tx = _mm_mul_ps(fscal,dx30); |
1241 | ty = _mm_mul_ps(fscal,dy30); |
1242 | tz = _mm_mul_ps(fscal,dz30); |
1243 | |
1244 | /* Update vectorial force */ |
1245 | fix3 = _mm_add_ps(fix3,tx); |
1246 | fiy3 = _mm_add_ps(fiy3,ty); |
1247 | fiz3 = _mm_add_ps(fiz3,tz); |
1248 | |
1249 | fjx0 = _mm_add_ps(fjx0,tx); |
1250 | fjy0 = _mm_add_ps(fjy0,ty); |
1251 | fjz0 = _mm_add_ps(fjz0,tz); |
1252 | |
1253 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1254 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1255 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1256 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1257 | |
1258 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1259 | |
1260 | /* Inner loop uses 130 flops */ |
1261 | } |
1262 | |
1263 | /* End of innermost loop */ |
1264 | |
1265 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1266 | f+i_coord_offset,fshift+i_shift_offset); |
1267 | |
1268 | /* Increment number of inner iterations */ |
1269 | inneriter += j_index_end - j_index_start; |
1270 | |
1271 | /* Outer loop uses 24 flops */ |
1272 | } |
1273 | |
1274 | /* Increment number of outer iterations */ |
1275 | outeriter += nri; |
1276 | |
1277 | /* Update outer/inner flops */ |
1278 | |
1279 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*130)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*24 + inneriter *130; |
1280 | } |