File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_sse4_1_single.c |
Location: | line 825, column 5 |
Description: | Value stored to 'j_coord_offsetD' 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, |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
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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_VdwLJ_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: CubicSplineTable |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCSTab_VdwLJ_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); |
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_elec->data; |
133 | vftabscale = _mm_set1_ps(kernel_data->table_elec->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 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
232 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
233 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
234 | |
235 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
236 | |
237 | /* Load parameters for j particles */ |
238 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
239 | charge+jnrC+0,charge+jnrD+0); |
240 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
241 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
242 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
243 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
244 | |
245 | fjx0 = _mm_setzero_ps(); |
246 | fjy0 = _mm_setzero_ps(); |
247 | fjz0 = _mm_setzero_ps(); |
248 | |
249 | /************************** |
250 | * CALCULATE INTERACTIONS * |
251 | **************************/ |
252 | |
253 | /* Compute parameters for interactions between i and j atoms */ |
254 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
255 | vdwparam+vdwioffset0+vdwjidx0B, |
256 | vdwparam+vdwioffset0+vdwjidx0C, |
257 | vdwparam+vdwioffset0+vdwjidx0D, |
258 | &c6_00,&c12_00); |
259 | |
260 | /* LENNARD-JONES DISPERSION/REPULSION */ |
261 | |
262 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
263 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
264 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
265 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
266 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
267 | |
268 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
269 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
270 | |
271 | fscal = fvdw; |
272 | |
273 | /* Calculate temporary vectorial force */ |
274 | tx = _mm_mul_ps(fscal,dx00); |
275 | ty = _mm_mul_ps(fscal,dy00); |
276 | tz = _mm_mul_ps(fscal,dz00); |
277 | |
278 | /* Update vectorial force */ |
279 | fix0 = _mm_add_ps(fix0,tx); |
280 | fiy0 = _mm_add_ps(fiy0,ty); |
281 | fiz0 = _mm_add_ps(fiz0,tz); |
282 | |
283 | fjx0 = _mm_add_ps(fjx0,tx); |
284 | fjy0 = _mm_add_ps(fjy0,ty); |
285 | fjz0 = _mm_add_ps(fjz0,tz); |
286 | |
287 | /************************** |
288 | * CALCULATE INTERACTIONS * |
289 | **************************/ |
290 | |
291 | r10 = _mm_mul_ps(rsq10,rinv10); |
292 | |
293 | /* Compute parameters for interactions between i and j atoms */ |
294 | qq10 = _mm_mul_ps(iq1,jq0); |
295 | |
296 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
297 | rt = _mm_mul_ps(r10,vftabscale); |
298 | vfitab = _mm_cvttps_epi32(rt); |
299 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
300 | vfitab = _mm_slli_epi32(vfitab,2); |
301 | |
302 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
303 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
304 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
305 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
306 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
307 | _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); |
308 | Heps = _mm_mul_ps(vfeps,H); |
309 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
310 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
311 | velec = _mm_mul_ps(qq10,VV); |
312 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
313 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
314 | |
315 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
316 | velecsum = _mm_add_ps(velecsum,velec); |
317 | |
318 | fscal = felec; |
319 | |
320 | /* Calculate temporary vectorial force */ |
321 | tx = _mm_mul_ps(fscal,dx10); |
322 | ty = _mm_mul_ps(fscal,dy10); |
323 | tz = _mm_mul_ps(fscal,dz10); |
324 | |
325 | /* Update vectorial force */ |
326 | fix1 = _mm_add_ps(fix1,tx); |
327 | fiy1 = _mm_add_ps(fiy1,ty); |
328 | fiz1 = _mm_add_ps(fiz1,tz); |
329 | |
330 | fjx0 = _mm_add_ps(fjx0,tx); |
331 | fjy0 = _mm_add_ps(fjy0,ty); |
332 | fjz0 = _mm_add_ps(fjz0,tz); |
333 | |
334 | /************************** |
335 | * CALCULATE INTERACTIONS * |
336 | **************************/ |
337 | |
338 | r20 = _mm_mul_ps(rsq20,rinv20); |
339 | |
340 | /* Compute parameters for interactions between i and j atoms */ |
341 | qq20 = _mm_mul_ps(iq2,jq0); |
342 | |
343 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
344 | rt = _mm_mul_ps(r20,vftabscale); |
345 | vfitab = _mm_cvttps_epi32(rt); |
346 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
347 | vfitab = _mm_slli_epi32(vfitab,2); |
348 | |
349 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
350 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
351 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
352 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
353 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
354 | _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); |
355 | Heps = _mm_mul_ps(vfeps,H); |
356 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
357 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
358 | velec = _mm_mul_ps(qq20,VV); |
359 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
360 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
361 | |
362 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
363 | velecsum = _mm_add_ps(velecsum,velec); |
364 | |
365 | fscal = felec; |
366 | |
367 | /* Calculate temporary vectorial force */ |
368 | tx = _mm_mul_ps(fscal,dx20); |
369 | ty = _mm_mul_ps(fscal,dy20); |
370 | tz = _mm_mul_ps(fscal,dz20); |
371 | |
372 | /* Update vectorial force */ |
373 | fix2 = _mm_add_ps(fix2,tx); |
374 | fiy2 = _mm_add_ps(fiy2,ty); |
375 | fiz2 = _mm_add_ps(fiz2,tz); |
376 | |
377 | fjx0 = _mm_add_ps(fjx0,tx); |
378 | fjy0 = _mm_add_ps(fjy0,ty); |
379 | fjz0 = _mm_add_ps(fjz0,tz); |
380 | |
381 | /************************** |
382 | * CALCULATE INTERACTIONS * |
383 | **************************/ |
384 | |
385 | r30 = _mm_mul_ps(rsq30,rinv30); |
386 | |
387 | /* Compute parameters for interactions between i and j atoms */ |
388 | qq30 = _mm_mul_ps(iq3,jq0); |
389 | |
390 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
391 | rt = _mm_mul_ps(r30,vftabscale); |
392 | vfitab = _mm_cvttps_epi32(rt); |
393 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
394 | vfitab = _mm_slli_epi32(vfitab,2); |
395 | |
396 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
397 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
398 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
399 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
400 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
401 | _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); |
402 | Heps = _mm_mul_ps(vfeps,H); |
403 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
404 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
405 | velec = _mm_mul_ps(qq30,VV); |
406 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
407 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30))); |
408 | |
409 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
410 | velecsum = _mm_add_ps(velecsum,velec); |
411 | |
412 | fscal = felec; |
413 | |
414 | /* Calculate temporary vectorial force */ |
415 | tx = _mm_mul_ps(fscal,dx30); |
416 | ty = _mm_mul_ps(fscal,dy30); |
417 | tz = _mm_mul_ps(fscal,dz30); |
418 | |
419 | /* Update vectorial force */ |
420 | fix3 = _mm_add_ps(fix3,tx); |
421 | fiy3 = _mm_add_ps(fiy3,ty); |
422 | fiz3 = _mm_add_ps(fiz3,tz); |
423 | |
424 | fjx0 = _mm_add_ps(fjx0,tx); |
425 | fjy0 = _mm_add_ps(fjy0,ty); |
426 | fjz0 = _mm_add_ps(fjz0,tz); |
427 | |
428 | fjptrA = f+j_coord_offsetA; |
429 | fjptrB = f+j_coord_offsetB; |
430 | fjptrC = f+j_coord_offsetC; |
431 | fjptrD = f+j_coord_offsetD; |
432 | |
433 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
434 | |
435 | /* Inner loop uses 161 flops */ |
436 | } |
437 | |
438 | if(jidx<j_index_end) |
439 | { |
440 | |
441 | /* Get j neighbor index, and coordinate index */ |
442 | jnrlistA = jjnr[jidx]; |
443 | jnrlistB = jjnr[jidx+1]; |
444 | jnrlistC = jjnr[jidx+2]; |
445 | jnrlistD = jjnr[jidx+3]; |
446 | /* Sign of each element will be negative for non-real atoms. |
447 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
448 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
449 | */ |
450 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
451 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
452 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
453 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
454 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
455 | j_coord_offsetA = DIM3*jnrA; |
456 | j_coord_offsetB = DIM3*jnrB; |
457 | j_coord_offsetC = DIM3*jnrC; |
458 | j_coord_offsetD = DIM3*jnrD; |
459 | |
460 | /* load j atom coordinates */ |
461 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
462 | x+j_coord_offsetC,x+j_coord_offsetD, |
463 | &jx0,&jy0,&jz0); |
464 | |
465 | /* Calculate displacement vector */ |
466 | dx00 = _mm_sub_ps(ix0,jx0); |
467 | dy00 = _mm_sub_ps(iy0,jy0); |
468 | dz00 = _mm_sub_ps(iz0,jz0); |
469 | dx10 = _mm_sub_ps(ix1,jx0); |
470 | dy10 = _mm_sub_ps(iy1,jy0); |
471 | dz10 = _mm_sub_ps(iz1,jz0); |
472 | dx20 = _mm_sub_ps(ix2,jx0); |
473 | dy20 = _mm_sub_ps(iy2,jy0); |
474 | dz20 = _mm_sub_ps(iz2,jz0); |
475 | dx30 = _mm_sub_ps(ix3,jx0); |
476 | dy30 = _mm_sub_ps(iy3,jy0); |
477 | dz30 = _mm_sub_ps(iz3,jz0); |
478 | |
479 | /* Calculate squared distance and things based on it */ |
480 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
481 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
482 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
483 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
484 | |
485 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
486 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
487 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
488 | |
489 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
490 | |
491 | /* Load parameters for j particles */ |
492 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
493 | charge+jnrC+0,charge+jnrD+0); |
494 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
495 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
496 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
497 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
498 | |
499 | fjx0 = _mm_setzero_ps(); |
500 | fjy0 = _mm_setzero_ps(); |
501 | fjz0 = _mm_setzero_ps(); |
502 | |
503 | /************************** |
504 | * CALCULATE INTERACTIONS * |
505 | **************************/ |
506 | |
507 | /* Compute parameters for interactions between i and j atoms */ |
508 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
509 | vdwparam+vdwioffset0+vdwjidx0B, |
510 | vdwparam+vdwioffset0+vdwjidx0C, |
511 | vdwparam+vdwioffset0+vdwjidx0D, |
512 | &c6_00,&c12_00); |
513 | |
514 | /* LENNARD-JONES DISPERSION/REPULSION */ |
515 | |
516 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
517 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
518 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
519 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
520 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
521 | |
522 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
523 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
524 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
525 | |
526 | fscal = fvdw; |
527 | |
528 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
529 | |
530 | /* Calculate temporary vectorial force */ |
531 | tx = _mm_mul_ps(fscal,dx00); |
532 | ty = _mm_mul_ps(fscal,dy00); |
533 | tz = _mm_mul_ps(fscal,dz00); |
534 | |
535 | /* Update vectorial force */ |
536 | fix0 = _mm_add_ps(fix0,tx); |
537 | fiy0 = _mm_add_ps(fiy0,ty); |
538 | fiz0 = _mm_add_ps(fiz0,tz); |
539 | |
540 | fjx0 = _mm_add_ps(fjx0,tx); |
541 | fjy0 = _mm_add_ps(fjy0,ty); |
542 | fjz0 = _mm_add_ps(fjz0,tz); |
543 | |
544 | /************************** |
545 | * CALCULATE INTERACTIONS * |
546 | **************************/ |
547 | |
548 | r10 = _mm_mul_ps(rsq10,rinv10); |
549 | r10 = _mm_andnot_ps(dummy_mask,r10); |
550 | |
551 | /* Compute parameters for interactions between i and j atoms */ |
552 | qq10 = _mm_mul_ps(iq1,jq0); |
553 | |
554 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
555 | rt = _mm_mul_ps(r10,vftabscale); |
556 | vfitab = _mm_cvttps_epi32(rt); |
557 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
558 | vfitab = _mm_slli_epi32(vfitab,2); |
559 | |
560 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
561 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
562 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
563 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
564 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
565 | _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); |
566 | Heps = _mm_mul_ps(vfeps,H); |
567 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
568 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
569 | velec = _mm_mul_ps(qq10,VV); |
570 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
571 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
572 | |
573 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
574 | velec = _mm_andnot_ps(dummy_mask,velec); |
575 | velecsum = _mm_add_ps(velecsum,velec); |
576 | |
577 | fscal = felec; |
578 | |
579 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
580 | |
581 | /* Calculate temporary vectorial force */ |
582 | tx = _mm_mul_ps(fscal,dx10); |
583 | ty = _mm_mul_ps(fscal,dy10); |
584 | tz = _mm_mul_ps(fscal,dz10); |
585 | |
586 | /* Update vectorial force */ |
587 | fix1 = _mm_add_ps(fix1,tx); |
588 | fiy1 = _mm_add_ps(fiy1,ty); |
589 | fiz1 = _mm_add_ps(fiz1,tz); |
590 | |
591 | fjx0 = _mm_add_ps(fjx0,tx); |
592 | fjy0 = _mm_add_ps(fjy0,ty); |
593 | fjz0 = _mm_add_ps(fjz0,tz); |
594 | |
595 | /************************** |
596 | * CALCULATE INTERACTIONS * |
597 | **************************/ |
598 | |
599 | r20 = _mm_mul_ps(rsq20,rinv20); |
600 | r20 = _mm_andnot_ps(dummy_mask,r20); |
601 | |
602 | /* Compute parameters for interactions between i and j atoms */ |
603 | qq20 = _mm_mul_ps(iq2,jq0); |
604 | |
605 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
606 | rt = _mm_mul_ps(r20,vftabscale); |
607 | vfitab = _mm_cvttps_epi32(rt); |
608 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
609 | vfitab = _mm_slli_epi32(vfitab,2); |
610 | |
611 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
612 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
613 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
614 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
615 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
616 | _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); |
617 | Heps = _mm_mul_ps(vfeps,H); |
618 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
619 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
620 | velec = _mm_mul_ps(qq20,VV); |
621 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
622 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
623 | |
624 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
625 | velec = _mm_andnot_ps(dummy_mask,velec); |
626 | velecsum = _mm_add_ps(velecsum,velec); |
627 | |
628 | fscal = felec; |
629 | |
630 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
631 | |
632 | /* Calculate temporary vectorial force */ |
633 | tx = _mm_mul_ps(fscal,dx20); |
634 | ty = _mm_mul_ps(fscal,dy20); |
635 | tz = _mm_mul_ps(fscal,dz20); |
636 | |
637 | /* Update vectorial force */ |
638 | fix2 = _mm_add_ps(fix2,tx); |
639 | fiy2 = _mm_add_ps(fiy2,ty); |
640 | fiz2 = _mm_add_ps(fiz2,tz); |
641 | |
642 | fjx0 = _mm_add_ps(fjx0,tx); |
643 | fjy0 = _mm_add_ps(fjy0,ty); |
644 | fjz0 = _mm_add_ps(fjz0,tz); |
645 | |
646 | /************************** |
647 | * CALCULATE INTERACTIONS * |
648 | **************************/ |
649 | |
650 | r30 = _mm_mul_ps(rsq30,rinv30); |
651 | r30 = _mm_andnot_ps(dummy_mask,r30); |
652 | |
653 | /* Compute parameters for interactions between i and j atoms */ |
654 | qq30 = _mm_mul_ps(iq3,jq0); |
655 | |
656 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
657 | rt = _mm_mul_ps(r30,vftabscale); |
658 | vfitab = _mm_cvttps_epi32(rt); |
659 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
660 | vfitab = _mm_slli_epi32(vfitab,2); |
661 | |
662 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
663 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
664 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
665 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
666 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
667 | _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); |
668 | Heps = _mm_mul_ps(vfeps,H); |
669 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
670 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
671 | velec = _mm_mul_ps(qq30,VV); |
672 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
673 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30))); |
674 | |
675 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
676 | velec = _mm_andnot_ps(dummy_mask,velec); |
677 | velecsum = _mm_add_ps(velecsum,velec); |
678 | |
679 | fscal = felec; |
680 | |
681 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
682 | |
683 | /* Calculate temporary vectorial force */ |
684 | tx = _mm_mul_ps(fscal,dx30); |
685 | ty = _mm_mul_ps(fscal,dy30); |
686 | tz = _mm_mul_ps(fscal,dz30); |
687 | |
688 | /* Update vectorial force */ |
689 | fix3 = _mm_add_ps(fix3,tx); |
690 | fiy3 = _mm_add_ps(fiy3,ty); |
691 | fiz3 = _mm_add_ps(fiz3,tz); |
692 | |
693 | fjx0 = _mm_add_ps(fjx0,tx); |
694 | fjy0 = _mm_add_ps(fjy0,ty); |
695 | fjz0 = _mm_add_ps(fjz0,tz); |
696 | |
697 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
698 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
699 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
700 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
701 | |
702 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
703 | |
704 | /* Inner loop uses 164 flops */ |
705 | } |
706 | |
707 | /* End of innermost loop */ |
708 | |
709 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
710 | f+i_coord_offset,fshift+i_shift_offset); |
711 | |
712 | ggid = gid[iidx]; |
713 | /* Update potential energies */ |
714 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
715 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
716 | |
717 | /* Increment number of inner iterations */ |
718 | inneriter += j_index_end - j_index_start; |
719 | |
720 | /* Outer loop uses 26 flops */ |
721 | } |
722 | |
723 | /* Increment number of outer iterations */ |
724 | outeriter += nri; |
725 | |
726 | /* Update outer/inner flops */ |
727 | |
728 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*164)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*26 + inneriter *164; |
729 | } |
730 | /* |
731 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_sse4_1_single |
732 | * Electrostatics interaction: CubicSplineTable |
733 | * VdW interaction: LennardJones |
734 | * Geometry: Water4-Particle |
735 | * Calculate force/pot: Force |
736 | */ |
737 | void |
738 | nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_sse4_1_single |
739 | (t_nblist * gmx_restrict nlist, |
740 | rvec * gmx_restrict xx, |
741 | rvec * gmx_restrict ff, |
742 | t_forcerec * gmx_restrict fr, |
743 | t_mdatoms * gmx_restrict mdatoms, |
744 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
745 | t_nrnb * gmx_restrict nrnb) |
746 | { |
747 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
748 | * just 0 for non-waters. |
749 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
750 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
751 | */ |
752 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
753 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
754 | int jnrA,jnrB,jnrC,jnrD; |
755 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
756 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
757 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
758 | real rcutoff_scalar; |
759 | real *shiftvec,*fshift,*x,*f; |
760 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
761 | real scratch[4*DIM3]; |
762 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
763 | int vdwioffset0; |
764 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
765 | int vdwioffset1; |
766 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
767 | int vdwioffset2; |
768 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
769 | int vdwioffset3; |
770 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
771 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
772 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
773 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
774 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
775 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
776 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
777 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
778 | real *charge; |
779 | int nvdwtype; |
780 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
781 | int *vdwtype; |
782 | real *vdwparam; |
783 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
784 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
785 | __m128i vfitab; |
786 | __m128i ifour = _mm_set1_epi32(4); |
787 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
788 | real *vftab; |
789 | __m128 dummy_mask,cutoff_mask; |
790 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
791 | __m128 one = _mm_set1_ps(1.0); |
792 | __m128 two = _mm_set1_ps(2.0); |
793 | x = xx[0]; |
794 | f = ff[0]; |
795 | |
796 | nri = nlist->nri; |
797 | iinr = nlist->iinr; |
798 | jindex = nlist->jindex; |
799 | jjnr = nlist->jjnr; |
800 | shiftidx = nlist->shift; |
801 | gid = nlist->gid; |
802 | shiftvec = fr->shift_vec[0]; |
803 | fshift = fr->fshift[0]; |
804 | facel = _mm_set1_ps(fr->epsfac); |
805 | charge = mdatoms->chargeA; |
806 | nvdwtype = fr->ntype; |
807 | vdwparam = fr->nbfp; |
808 | vdwtype = mdatoms->typeA; |
809 | |
810 | vftab = kernel_data->table_elec->data; |
811 | vftabscale = _mm_set1_ps(kernel_data->table_elec->scale); |
812 | |
813 | /* Setup water-specific parameters */ |
814 | inr = nlist->iinr[0]; |
815 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
816 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
817 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
818 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
819 | |
820 | /* Avoid stupid compiler warnings */ |
821 | jnrA = jnrB = jnrC = jnrD = 0; |
822 | j_coord_offsetA = 0; |
823 | j_coord_offsetB = 0; |
824 | j_coord_offsetC = 0; |
825 | j_coord_offsetD = 0; |
Value stored to 'j_coord_offsetD' is never read | |
826 | |
827 | outeriter = 0; |
828 | inneriter = 0; |
829 | |
830 | for(iidx=0;iidx<4*DIM3;iidx++) |
831 | { |
832 | scratch[iidx] = 0.0; |
833 | } |
834 | |
835 | /* Start outer loop over neighborlists */ |
836 | for(iidx=0; iidx<nri; iidx++) |
837 | { |
838 | /* Load shift vector for this list */ |
839 | i_shift_offset = DIM3*shiftidx[iidx]; |
840 | |
841 | /* Load limits for loop over neighbors */ |
842 | j_index_start = jindex[iidx]; |
843 | j_index_end = jindex[iidx+1]; |
844 | |
845 | /* Get outer coordinate index */ |
846 | inr = iinr[iidx]; |
847 | i_coord_offset = DIM3*inr; |
848 | |
849 | /* Load i particle coords and add shift vector */ |
850 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
851 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
852 | |
853 | fix0 = _mm_setzero_ps(); |
854 | fiy0 = _mm_setzero_ps(); |
855 | fiz0 = _mm_setzero_ps(); |
856 | fix1 = _mm_setzero_ps(); |
857 | fiy1 = _mm_setzero_ps(); |
858 | fiz1 = _mm_setzero_ps(); |
859 | fix2 = _mm_setzero_ps(); |
860 | fiy2 = _mm_setzero_ps(); |
861 | fiz2 = _mm_setzero_ps(); |
862 | fix3 = _mm_setzero_ps(); |
863 | fiy3 = _mm_setzero_ps(); |
864 | fiz3 = _mm_setzero_ps(); |
865 | |
866 | /* Start inner kernel loop */ |
867 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
868 | { |
869 | |
870 | /* Get j neighbor index, and coordinate index */ |
871 | jnrA = jjnr[jidx]; |
872 | jnrB = jjnr[jidx+1]; |
873 | jnrC = jjnr[jidx+2]; |
874 | jnrD = jjnr[jidx+3]; |
875 | j_coord_offsetA = DIM3*jnrA; |
876 | j_coord_offsetB = DIM3*jnrB; |
877 | j_coord_offsetC = DIM3*jnrC; |
878 | j_coord_offsetD = DIM3*jnrD; |
879 | |
880 | /* load j atom coordinates */ |
881 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
882 | x+j_coord_offsetC,x+j_coord_offsetD, |
883 | &jx0,&jy0,&jz0); |
884 | |
885 | /* Calculate displacement vector */ |
886 | dx00 = _mm_sub_ps(ix0,jx0); |
887 | dy00 = _mm_sub_ps(iy0,jy0); |
888 | dz00 = _mm_sub_ps(iz0,jz0); |
889 | dx10 = _mm_sub_ps(ix1,jx0); |
890 | dy10 = _mm_sub_ps(iy1,jy0); |
891 | dz10 = _mm_sub_ps(iz1,jz0); |
892 | dx20 = _mm_sub_ps(ix2,jx0); |
893 | dy20 = _mm_sub_ps(iy2,jy0); |
894 | dz20 = _mm_sub_ps(iz2,jz0); |
895 | dx30 = _mm_sub_ps(ix3,jx0); |
896 | dy30 = _mm_sub_ps(iy3,jy0); |
897 | dz30 = _mm_sub_ps(iz3,jz0); |
898 | |
899 | /* Calculate squared distance and things based on it */ |
900 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
901 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
902 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
903 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
904 | |
905 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
906 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
907 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
908 | |
909 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
910 | |
911 | /* Load parameters for j particles */ |
912 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
913 | charge+jnrC+0,charge+jnrD+0); |
914 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
915 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
916 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
917 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
918 | |
919 | fjx0 = _mm_setzero_ps(); |
920 | fjy0 = _mm_setzero_ps(); |
921 | fjz0 = _mm_setzero_ps(); |
922 | |
923 | /************************** |
924 | * CALCULATE INTERACTIONS * |
925 | **************************/ |
926 | |
927 | /* Compute parameters for interactions between i and j atoms */ |
928 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
929 | vdwparam+vdwioffset0+vdwjidx0B, |
930 | vdwparam+vdwioffset0+vdwjidx0C, |
931 | vdwparam+vdwioffset0+vdwjidx0D, |
932 | &c6_00,&c12_00); |
933 | |
934 | /* LENNARD-JONES DISPERSION/REPULSION */ |
935 | |
936 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
937 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
938 | |
939 | fscal = fvdw; |
940 | |
941 | /* Calculate temporary vectorial force */ |
942 | tx = _mm_mul_ps(fscal,dx00); |
943 | ty = _mm_mul_ps(fscal,dy00); |
944 | tz = _mm_mul_ps(fscal,dz00); |
945 | |
946 | /* Update vectorial force */ |
947 | fix0 = _mm_add_ps(fix0,tx); |
948 | fiy0 = _mm_add_ps(fiy0,ty); |
949 | fiz0 = _mm_add_ps(fiz0,tz); |
950 | |
951 | fjx0 = _mm_add_ps(fjx0,tx); |
952 | fjy0 = _mm_add_ps(fjy0,ty); |
953 | fjz0 = _mm_add_ps(fjz0,tz); |
954 | |
955 | /************************** |
956 | * CALCULATE INTERACTIONS * |
957 | **************************/ |
958 | |
959 | r10 = _mm_mul_ps(rsq10,rinv10); |
960 | |
961 | /* Compute parameters for interactions between i and j atoms */ |
962 | qq10 = _mm_mul_ps(iq1,jq0); |
963 | |
964 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
965 | rt = _mm_mul_ps(r10,vftabscale); |
966 | vfitab = _mm_cvttps_epi32(rt); |
967 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
968 | vfitab = _mm_slli_epi32(vfitab,2); |
969 | |
970 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
971 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
972 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
973 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
974 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
975 | _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); |
976 | Heps = _mm_mul_ps(vfeps,H); |
977 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
978 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
979 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
980 | |
981 | fscal = felec; |
982 | |
983 | /* Calculate temporary vectorial force */ |
984 | tx = _mm_mul_ps(fscal,dx10); |
985 | ty = _mm_mul_ps(fscal,dy10); |
986 | tz = _mm_mul_ps(fscal,dz10); |
987 | |
988 | /* Update vectorial force */ |
989 | fix1 = _mm_add_ps(fix1,tx); |
990 | fiy1 = _mm_add_ps(fiy1,ty); |
991 | fiz1 = _mm_add_ps(fiz1,tz); |
992 | |
993 | fjx0 = _mm_add_ps(fjx0,tx); |
994 | fjy0 = _mm_add_ps(fjy0,ty); |
995 | fjz0 = _mm_add_ps(fjz0,tz); |
996 | |
997 | /************************** |
998 | * CALCULATE INTERACTIONS * |
999 | **************************/ |
1000 | |
1001 | r20 = _mm_mul_ps(rsq20,rinv20); |
1002 | |
1003 | /* Compute parameters for interactions between i and j atoms */ |
1004 | qq20 = _mm_mul_ps(iq2,jq0); |
1005 | |
1006 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1007 | rt = _mm_mul_ps(r20,vftabscale); |
1008 | vfitab = _mm_cvttps_epi32(rt); |
1009 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1010 | vfitab = _mm_slli_epi32(vfitab,2); |
1011 | |
1012 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1013 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1014 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1015 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1016 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1017 | _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); |
1018 | Heps = _mm_mul_ps(vfeps,H); |
1019 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1020 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1021 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
1022 | |
1023 | fscal = felec; |
1024 | |
1025 | /* Calculate temporary vectorial force */ |
1026 | tx = _mm_mul_ps(fscal,dx20); |
1027 | ty = _mm_mul_ps(fscal,dy20); |
1028 | tz = _mm_mul_ps(fscal,dz20); |
1029 | |
1030 | /* Update vectorial force */ |
1031 | fix2 = _mm_add_ps(fix2,tx); |
1032 | fiy2 = _mm_add_ps(fiy2,ty); |
1033 | fiz2 = _mm_add_ps(fiz2,tz); |
1034 | |
1035 | fjx0 = _mm_add_ps(fjx0,tx); |
1036 | fjy0 = _mm_add_ps(fjy0,ty); |
1037 | fjz0 = _mm_add_ps(fjz0,tz); |
1038 | |
1039 | /************************** |
1040 | * CALCULATE INTERACTIONS * |
1041 | **************************/ |
1042 | |
1043 | r30 = _mm_mul_ps(rsq30,rinv30); |
1044 | |
1045 | /* Compute parameters for interactions between i and j atoms */ |
1046 | qq30 = _mm_mul_ps(iq3,jq0); |
1047 | |
1048 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1049 | rt = _mm_mul_ps(r30,vftabscale); |
1050 | vfitab = _mm_cvttps_epi32(rt); |
1051 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1052 | vfitab = _mm_slli_epi32(vfitab,2); |
1053 | |
1054 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1055 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1056 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1057 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1058 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1059 | _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); |
1060 | Heps = _mm_mul_ps(vfeps,H); |
1061 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1062 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1063 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30))); |
1064 | |
1065 | fscal = felec; |
1066 | |
1067 | /* Calculate temporary vectorial force */ |
1068 | tx = _mm_mul_ps(fscal,dx30); |
1069 | ty = _mm_mul_ps(fscal,dy30); |
1070 | tz = _mm_mul_ps(fscal,dz30); |
1071 | |
1072 | /* Update vectorial force */ |
1073 | fix3 = _mm_add_ps(fix3,tx); |
1074 | fiy3 = _mm_add_ps(fiy3,ty); |
1075 | fiz3 = _mm_add_ps(fiz3,tz); |
1076 | |
1077 | fjx0 = _mm_add_ps(fjx0,tx); |
1078 | fjy0 = _mm_add_ps(fjy0,ty); |
1079 | fjz0 = _mm_add_ps(fjz0,tz); |
1080 | |
1081 | fjptrA = f+j_coord_offsetA; |
1082 | fjptrB = f+j_coord_offsetB; |
1083 | fjptrC = f+j_coord_offsetC; |
1084 | fjptrD = f+j_coord_offsetD; |
1085 | |
1086 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1087 | |
1088 | /* Inner loop uses 144 flops */ |
1089 | } |
1090 | |
1091 | if(jidx<j_index_end) |
1092 | { |
1093 | |
1094 | /* Get j neighbor index, and coordinate index */ |
1095 | jnrlistA = jjnr[jidx]; |
1096 | jnrlistB = jjnr[jidx+1]; |
1097 | jnrlistC = jjnr[jidx+2]; |
1098 | jnrlistD = jjnr[jidx+3]; |
1099 | /* Sign of each element will be negative for non-real atoms. |
1100 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1101 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1102 | */ |
1103 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1104 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1105 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1106 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1107 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1108 | j_coord_offsetA = DIM3*jnrA; |
1109 | j_coord_offsetB = DIM3*jnrB; |
1110 | j_coord_offsetC = DIM3*jnrC; |
1111 | j_coord_offsetD = DIM3*jnrD; |
1112 | |
1113 | /* load j atom coordinates */ |
1114 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1115 | x+j_coord_offsetC,x+j_coord_offsetD, |
1116 | &jx0,&jy0,&jz0); |
1117 | |
1118 | /* Calculate displacement vector */ |
1119 | dx00 = _mm_sub_ps(ix0,jx0); |
1120 | dy00 = _mm_sub_ps(iy0,jy0); |
1121 | dz00 = _mm_sub_ps(iz0,jz0); |
1122 | dx10 = _mm_sub_ps(ix1,jx0); |
1123 | dy10 = _mm_sub_ps(iy1,jy0); |
1124 | dz10 = _mm_sub_ps(iz1,jz0); |
1125 | dx20 = _mm_sub_ps(ix2,jx0); |
1126 | dy20 = _mm_sub_ps(iy2,jy0); |
1127 | dz20 = _mm_sub_ps(iz2,jz0); |
1128 | dx30 = _mm_sub_ps(ix3,jx0); |
1129 | dy30 = _mm_sub_ps(iy3,jy0); |
1130 | dz30 = _mm_sub_ps(iz3,jz0); |
1131 | |
1132 | /* Calculate squared distance and things based on it */ |
1133 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1134 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1135 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1136 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
1137 | |
1138 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1139 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1140 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1141 | |
1142 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
1143 | |
1144 | /* Load parameters for j particles */ |
1145 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1146 | charge+jnrC+0,charge+jnrD+0); |
1147 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1148 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1149 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1150 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1151 | |
1152 | fjx0 = _mm_setzero_ps(); |
1153 | fjy0 = _mm_setzero_ps(); |
1154 | fjz0 = _mm_setzero_ps(); |
1155 | |
1156 | /************************** |
1157 | * CALCULATE INTERACTIONS * |
1158 | **************************/ |
1159 | |
1160 | /* Compute parameters for interactions between i and j atoms */ |
1161 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1162 | vdwparam+vdwioffset0+vdwjidx0B, |
1163 | vdwparam+vdwioffset0+vdwjidx0C, |
1164 | vdwparam+vdwioffset0+vdwjidx0D, |
1165 | &c6_00,&c12_00); |
1166 | |
1167 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1168 | |
1169 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1170 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1171 | |
1172 | fscal = fvdw; |
1173 | |
1174 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1175 | |
1176 | /* Calculate temporary vectorial force */ |
1177 | tx = _mm_mul_ps(fscal,dx00); |
1178 | ty = _mm_mul_ps(fscal,dy00); |
1179 | tz = _mm_mul_ps(fscal,dz00); |
1180 | |
1181 | /* Update vectorial force */ |
1182 | fix0 = _mm_add_ps(fix0,tx); |
1183 | fiy0 = _mm_add_ps(fiy0,ty); |
1184 | fiz0 = _mm_add_ps(fiz0,tz); |
1185 | |
1186 | fjx0 = _mm_add_ps(fjx0,tx); |
1187 | fjy0 = _mm_add_ps(fjy0,ty); |
1188 | fjz0 = _mm_add_ps(fjz0,tz); |
1189 | |
1190 | /************************** |
1191 | * CALCULATE INTERACTIONS * |
1192 | **************************/ |
1193 | |
1194 | r10 = _mm_mul_ps(rsq10,rinv10); |
1195 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1196 | |
1197 | /* Compute parameters for interactions between i and j atoms */ |
1198 | qq10 = _mm_mul_ps(iq1,jq0); |
1199 | |
1200 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1201 | rt = _mm_mul_ps(r10,vftabscale); |
1202 | vfitab = _mm_cvttps_epi32(rt); |
1203 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1204 | vfitab = _mm_slli_epi32(vfitab,2); |
1205 | |
1206 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1207 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1208 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1209 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1210 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1211 | _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); |
1212 | Heps = _mm_mul_ps(vfeps,H); |
1213 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1214 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1215 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
1216 | |
1217 | fscal = felec; |
1218 | |
1219 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1220 | |
1221 | /* Calculate temporary vectorial force */ |
1222 | tx = _mm_mul_ps(fscal,dx10); |
1223 | ty = _mm_mul_ps(fscal,dy10); |
1224 | tz = _mm_mul_ps(fscal,dz10); |
1225 | |
1226 | /* Update vectorial force */ |
1227 | fix1 = _mm_add_ps(fix1,tx); |
1228 | fiy1 = _mm_add_ps(fiy1,ty); |
1229 | fiz1 = _mm_add_ps(fiz1,tz); |
1230 | |
1231 | fjx0 = _mm_add_ps(fjx0,tx); |
1232 | fjy0 = _mm_add_ps(fjy0,ty); |
1233 | fjz0 = _mm_add_ps(fjz0,tz); |
1234 | |
1235 | /************************** |
1236 | * CALCULATE INTERACTIONS * |
1237 | **************************/ |
1238 | |
1239 | r20 = _mm_mul_ps(rsq20,rinv20); |
1240 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1241 | |
1242 | /* Compute parameters for interactions between i and j atoms */ |
1243 | qq20 = _mm_mul_ps(iq2,jq0); |
1244 | |
1245 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1246 | rt = _mm_mul_ps(r20,vftabscale); |
1247 | vfitab = _mm_cvttps_epi32(rt); |
1248 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1249 | vfitab = _mm_slli_epi32(vfitab,2); |
1250 | |
1251 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1252 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1253 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1254 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1255 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1256 | _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); |
1257 | Heps = _mm_mul_ps(vfeps,H); |
1258 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1259 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1260 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
1261 | |
1262 | fscal = felec; |
1263 | |
1264 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1265 | |
1266 | /* Calculate temporary vectorial force */ |
1267 | tx = _mm_mul_ps(fscal,dx20); |
1268 | ty = _mm_mul_ps(fscal,dy20); |
1269 | tz = _mm_mul_ps(fscal,dz20); |
1270 | |
1271 | /* Update vectorial force */ |
1272 | fix2 = _mm_add_ps(fix2,tx); |
1273 | fiy2 = _mm_add_ps(fiy2,ty); |
1274 | fiz2 = _mm_add_ps(fiz2,tz); |
1275 | |
1276 | fjx0 = _mm_add_ps(fjx0,tx); |
1277 | fjy0 = _mm_add_ps(fjy0,ty); |
1278 | fjz0 = _mm_add_ps(fjz0,tz); |
1279 | |
1280 | /************************** |
1281 | * CALCULATE INTERACTIONS * |
1282 | **************************/ |
1283 | |
1284 | r30 = _mm_mul_ps(rsq30,rinv30); |
1285 | r30 = _mm_andnot_ps(dummy_mask,r30); |
1286 | |
1287 | /* Compute parameters for interactions between i and j atoms */ |
1288 | qq30 = _mm_mul_ps(iq3,jq0); |
1289 | |
1290 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1291 | rt = _mm_mul_ps(r30,vftabscale); |
1292 | vfitab = _mm_cvttps_epi32(rt); |
1293 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1294 | vfitab = _mm_slli_epi32(vfitab,2); |
1295 | |
1296 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1297 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1298 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1299 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1300 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1301 | _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); |
1302 | Heps = _mm_mul_ps(vfeps,H); |
1303 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1304 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1305 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30))); |
1306 | |
1307 | fscal = felec; |
1308 | |
1309 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1310 | |
1311 | /* Calculate temporary vectorial force */ |
1312 | tx = _mm_mul_ps(fscal,dx30); |
1313 | ty = _mm_mul_ps(fscal,dy30); |
1314 | tz = _mm_mul_ps(fscal,dz30); |
1315 | |
1316 | /* Update vectorial force */ |
1317 | fix3 = _mm_add_ps(fix3,tx); |
1318 | fiy3 = _mm_add_ps(fiy3,ty); |
1319 | fiz3 = _mm_add_ps(fiz3,tz); |
1320 | |
1321 | fjx0 = _mm_add_ps(fjx0,tx); |
1322 | fjy0 = _mm_add_ps(fjy0,ty); |
1323 | fjz0 = _mm_add_ps(fjz0,tz); |
1324 | |
1325 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1326 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1327 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1328 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1329 | |
1330 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1331 | |
1332 | /* Inner loop uses 147 flops */ |
1333 | } |
1334 | |
1335 | /* End of innermost loop */ |
1336 | |
1337 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1338 | f+i_coord_offset,fshift+i_shift_offset); |
1339 | |
1340 | /* Increment number of inner iterations */ |
1341 | inneriter += j_index_end - j_index_start; |
1342 | |
1343 | /* Outer loop uses 24 flops */ |
1344 | } |
1345 | |
1346 | /* Increment number of outer iterations */ |
1347 | outeriter += nri; |
1348 | |
1349 | /* Update outer/inner flops */ |
1350 | |
1351 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*147)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*24 + inneriter *147; |
1352 | } |