File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwNone_GeomP1P1_sse4_1_single.c |
Location: | line 419, column 5 |
Description: | Value stored to 'gid' 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 |
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23 | * |
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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_ElecEw_VdwNone_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: None |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEw_VdwNone_GeomP1P1_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
88 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
89 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
90 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
91 | real *charge; |
92 | __m128i ewitab; |
93 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
94 | real *ewtab; |
95 | __m128 dummy_mask,cutoff_mask; |
96 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
97 | __m128 one = _mm_set1_ps(1.0); |
98 | __m128 two = _mm_set1_ps(2.0); |
99 | x = xx[0]; |
100 | f = ff[0]; |
101 | |
102 | nri = nlist->nri; |
103 | iinr = nlist->iinr; |
104 | jindex = nlist->jindex; |
105 | jjnr = nlist->jjnr; |
106 | shiftidx = nlist->shift; |
107 | gid = nlist->gid; |
108 | shiftvec = fr->shift_vec[0]; |
109 | fshift = fr->fshift[0]; |
110 | facel = _mm_set1_ps(fr->epsfac); |
111 | charge = mdatoms->chargeA; |
112 | |
113 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
114 | ewtab = fr->ic->tabq_coul_FDV0; |
115 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
116 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
117 | |
118 | /* Avoid stupid compiler warnings */ |
119 | jnrA = jnrB = jnrC = jnrD = 0; |
120 | j_coord_offsetA = 0; |
121 | j_coord_offsetB = 0; |
122 | j_coord_offsetC = 0; |
123 | j_coord_offsetD = 0; |
124 | |
125 | outeriter = 0; |
126 | inneriter = 0; |
127 | |
128 | for(iidx=0;iidx<4*DIM3;iidx++) |
129 | { |
130 | scratch[iidx] = 0.0; |
131 | } |
132 | |
133 | /* Start outer loop over neighborlists */ |
134 | for(iidx=0; iidx<nri; iidx++) |
135 | { |
136 | /* Load shift vector for this list */ |
137 | i_shift_offset = DIM3*shiftidx[iidx]; |
138 | |
139 | /* Load limits for loop over neighbors */ |
140 | j_index_start = jindex[iidx]; |
141 | j_index_end = jindex[iidx+1]; |
142 | |
143 | /* Get outer coordinate index */ |
144 | inr = iinr[iidx]; |
145 | i_coord_offset = DIM3*inr; |
146 | |
147 | /* Load i particle coords and add shift vector */ |
148 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
149 | |
150 | fix0 = _mm_setzero_ps(); |
151 | fiy0 = _mm_setzero_ps(); |
152 | fiz0 = _mm_setzero_ps(); |
153 | |
154 | /* Load parameters for i particles */ |
155 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
156 | |
157 | /* Reset potential sums */ |
158 | velecsum = _mm_setzero_ps(); |
159 | |
160 | /* Start inner kernel loop */ |
161 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
162 | { |
163 | |
164 | /* Get j neighbor index, and coordinate index */ |
165 | jnrA = jjnr[jidx]; |
166 | jnrB = jjnr[jidx+1]; |
167 | jnrC = jjnr[jidx+2]; |
168 | jnrD = jjnr[jidx+3]; |
169 | j_coord_offsetA = DIM3*jnrA; |
170 | j_coord_offsetB = DIM3*jnrB; |
171 | j_coord_offsetC = DIM3*jnrC; |
172 | j_coord_offsetD = DIM3*jnrD; |
173 | |
174 | /* load j atom coordinates */ |
175 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
176 | x+j_coord_offsetC,x+j_coord_offsetD, |
177 | &jx0,&jy0,&jz0); |
178 | |
179 | /* Calculate displacement vector */ |
180 | dx00 = _mm_sub_ps(ix0,jx0); |
181 | dy00 = _mm_sub_ps(iy0,jy0); |
182 | dz00 = _mm_sub_ps(iz0,jz0); |
183 | |
184 | /* Calculate squared distance and things based on it */ |
185 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
186 | |
187 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
188 | |
189 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
190 | |
191 | /* Load parameters for j particles */ |
192 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
193 | charge+jnrC+0,charge+jnrD+0); |
194 | |
195 | /************************** |
196 | * CALCULATE INTERACTIONS * |
197 | **************************/ |
198 | |
199 | r00 = _mm_mul_ps(rsq00,rinv00); |
200 | |
201 | /* Compute parameters for interactions between i and j atoms */ |
202 | qq00 = _mm_mul_ps(iq0,jq0); |
203 | |
204 | /* EWALD ELECTROSTATICS */ |
205 | |
206 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
207 | ewrt = _mm_mul_ps(r00,ewtabscale); |
208 | ewitab = _mm_cvttps_epi32(ewrt); |
209 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
210 | ewitab = _mm_slli_epi32(ewitab,2); |
211 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
212 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
213 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
214 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
215 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
216 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
217 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
218 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
219 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
220 | |
221 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
222 | velecsum = _mm_add_ps(velecsum,velec); |
223 | |
224 | fscal = felec; |
225 | |
226 | /* Calculate temporary vectorial force */ |
227 | tx = _mm_mul_ps(fscal,dx00); |
228 | ty = _mm_mul_ps(fscal,dy00); |
229 | tz = _mm_mul_ps(fscal,dz00); |
230 | |
231 | /* Update vectorial force */ |
232 | fix0 = _mm_add_ps(fix0,tx); |
233 | fiy0 = _mm_add_ps(fiy0,ty); |
234 | fiz0 = _mm_add_ps(fiz0,tz); |
235 | |
236 | fjptrA = f+j_coord_offsetA; |
237 | fjptrB = f+j_coord_offsetB; |
238 | fjptrC = f+j_coord_offsetC; |
239 | fjptrD = f+j_coord_offsetD; |
240 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
241 | |
242 | /* Inner loop uses 41 flops */ |
243 | } |
244 | |
245 | if(jidx<j_index_end) |
246 | { |
247 | |
248 | /* Get j neighbor index, and coordinate index */ |
249 | jnrlistA = jjnr[jidx]; |
250 | jnrlistB = jjnr[jidx+1]; |
251 | jnrlistC = jjnr[jidx+2]; |
252 | jnrlistD = jjnr[jidx+3]; |
253 | /* Sign of each element will be negative for non-real atoms. |
254 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
255 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
256 | */ |
257 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
258 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
259 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
260 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
261 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
262 | j_coord_offsetA = DIM3*jnrA; |
263 | j_coord_offsetB = DIM3*jnrB; |
264 | j_coord_offsetC = DIM3*jnrC; |
265 | j_coord_offsetD = DIM3*jnrD; |
266 | |
267 | /* load j atom coordinates */ |
268 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
269 | x+j_coord_offsetC,x+j_coord_offsetD, |
270 | &jx0,&jy0,&jz0); |
271 | |
272 | /* Calculate displacement vector */ |
273 | dx00 = _mm_sub_ps(ix0,jx0); |
274 | dy00 = _mm_sub_ps(iy0,jy0); |
275 | dz00 = _mm_sub_ps(iz0,jz0); |
276 | |
277 | /* Calculate squared distance and things based on it */ |
278 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
279 | |
280 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
281 | |
282 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
283 | |
284 | /* Load parameters for j particles */ |
285 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
286 | charge+jnrC+0,charge+jnrD+0); |
287 | |
288 | /************************** |
289 | * CALCULATE INTERACTIONS * |
290 | **************************/ |
291 | |
292 | r00 = _mm_mul_ps(rsq00,rinv00); |
293 | r00 = _mm_andnot_ps(dummy_mask,r00); |
294 | |
295 | /* Compute parameters for interactions between i and j atoms */ |
296 | qq00 = _mm_mul_ps(iq0,jq0); |
297 | |
298 | /* EWALD ELECTROSTATICS */ |
299 | |
300 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
301 | ewrt = _mm_mul_ps(r00,ewtabscale); |
302 | ewitab = _mm_cvttps_epi32(ewrt); |
303 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
304 | ewitab = _mm_slli_epi32(ewitab,2); |
305 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
306 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
307 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
308 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
309 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
310 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
311 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
312 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
313 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
314 | |
315 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
316 | velec = _mm_andnot_ps(dummy_mask,velec); |
317 | velecsum = _mm_add_ps(velecsum,velec); |
318 | |
319 | fscal = felec; |
320 | |
321 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
322 | |
323 | /* Calculate temporary vectorial force */ |
324 | tx = _mm_mul_ps(fscal,dx00); |
325 | ty = _mm_mul_ps(fscal,dy00); |
326 | tz = _mm_mul_ps(fscal,dz00); |
327 | |
328 | /* Update vectorial force */ |
329 | fix0 = _mm_add_ps(fix0,tx); |
330 | fiy0 = _mm_add_ps(fiy0,ty); |
331 | fiz0 = _mm_add_ps(fiz0,tz); |
332 | |
333 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
334 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
335 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
336 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
337 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
338 | |
339 | /* Inner loop uses 42 flops */ |
340 | } |
341 | |
342 | /* End of innermost loop */ |
343 | |
344 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
345 | f+i_coord_offset,fshift+i_shift_offset); |
346 | |
347 | ggid = gid[iidx]; |
348 | /* Update potential energies */ |
349 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
350 | |
351 | /* Increment number of inner iterations */ |
352 | inneriter += j_index_end - j_index_start; |
353 | |
354 | /* Outer loop uses 8 flops */ |
355 | } |
356 | |
357 | /* Increment number of outer iterations */ |
358 | outeriter += nri; |
359 | |
360 | /* Update outer/inner flops */ |
361 | |
362 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*42)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*8 + inneriter *42; |
363 | } |
364 | /* |
365 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomP1P1_F_sse4_1_single |
366 | * Electrostatics interaction: Ewald |
367 | * VdW interaction: None |
368 | * Geometry: Particle-Particle |
369 | * Calculate force/pot: Force |
370 | */ |
371 | void |
372 | nb_kernel_ElecEw_VdwNone_GeomP1P1_F_sse4_1_single |
373 | (t_nblist * gmx_restrict nlist, |
374 | rvec * gmx_restrict xx, |
375 | rvec * gmx_restrict ff, |
376 | t_forcerec * gmx_restrict fr, |
377 | t_mdatoms * gmx_restrict mdatoms, |
378 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
379 | t_nrnb * gmx_restrict nrnb) |
380 | { |
381 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
382 | * just 0 for non-waters. |
383 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
384 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
385 | */ |
386 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
387 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
388 | int jnrA,jnrB,jnrC,jnrD; |
389 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
390 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
391 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
392 | real rcutoff_scalar; |
393 | real *shiftvec,*fshift,*x,*f; |
394 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
395 | real scratch[4*DIM3]; |
396 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
397 | int vdwioffset0; |
398 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
399 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
400 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
401 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
402 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
403 | real *charge; |
404 | __m128i ewitab; |
405 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
406 | real *ewtab; |
407 | __m128 dummy_mask,cutoff_mask; |
408 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
409 | __m128 one = _mm_set1_ps(1.0); |
410 | __m128 two = _mm_set1_ps(2.0); |
411 | x = xx[0]; |
412 | f = ff[0]; |
413 | |
414 | nri = nlist->nri; |
415 | iinr = nlist->iinr; |
416 | jindex = nlist->jindex; |
417 | jjnr = nlist->jjnr; |
418 | shiftidx = nlist->shift; |
419 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
420 | shiftvec = fr->shift_vec[0]; |
421 | fshift = fr->fshift[0]; |
422 | facel = _mm_set1_ps(fr->epsfac); |
423 | charge = mdatoms->chargeA; |
424 | |
425 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
426 | ewtab = fr->ic->tabq_coul_F; |
427 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
428 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
429 | |
430 | /* Avoid stupid compiler warnings */ |
431 | jnrA = jnrB = jnrC = jnrD = 0; |
432 | j_coord_offsetA = 0; |
433 | j_coord_offsetB = 0; |
434 | j_coord_offsetC = 0; |
435 | j_coord_offsetD = 0; |
436 | |
437 | outeriter = 0; |
438 | inneriter = 0; |
439 | |
440 | for(iidx=0;iidx<4*DIM3;iidx++) |
441 | { |
442 | scratch[iidx] = 0.0; |
443 | } |
444 | |
445 | /* Start outer loop over neighborlists */ |
446 | for(iidx=0; iidx<nri; iidx++) |
447 | { |
448 | /* Load shift vector for this list */ |
449 | i_shift_offset = DIM3*shiftidx[iidx]; |
450 | |
451 | /* Load limits for loop over neighbors */ |
452 | j_index_start = jindex[iidx]; |
453 | j_index_end = jindex[iidx+1]; |
454 | |
455 | /* Get outer coordinate index */ |
456 | inr = iinr[iidx]; |
457 | i_coord_offset = DIM3*inr; |
458 | |
459 | /* Load i particle coords and add shift vector */ |
460 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
461 | |
462 | fix0 = _mm_setzero_ps(); |
463 | fiy0 = _mm_setzero_ps(); |
464 | fiz0 = _mm_setzero_ps(); |
465 | |
466 | /* Load parameters for i particles */ |
467 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
468 | |
469 | /* Start inner kernel loop */ |
470 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
471 | { |
472 | |
473 | /* Get j neighbor index, and coordinate index */ |
474 | jnrA = jjnr[jidx]; |
475 | jnrB = jjnr[jidx+1]; |
476 | jnrC = jjnr[jidx+2]; |
477 | jnrD = jjnr[jidx+3]; |
478 | j_coord_offsetA = DIM3*jnrA; |
479 | j_coord_offsetB = DIM3*jnrB; |
480 | j_coord_offsetC = DIM3*jnrC; |
481 | j_coord_offsetD = DIM3*jnrD; |
482 | |
483 | /* load j atom coordinates */ |
484 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
485 | x+j_coord_offsetC,x+j_coord_offsetD, |
486 | &jx0,&jy0,&jz0); |
487 | |
488 | /* Calculate displacement vector */ |
489 | dx00 = _mm_sub_ps(ix0,jx0); |
490 | dy00 = _mm_sub_ps(iy0,jy0); |
491 | dz00 = _mm_sub_ps(iz0,jz0); |
492 | |
493 | /* Calculate squared distance and things based on it */ |
494 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
495 | |
496 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
497 | |
498 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
499 | |
500 | /* Load parameters for j particles */ |
501 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
502 | charge+jnrC+0,charge+jnrD+0); |
503 | |
504 | /************************** |
505 | * CALCULATE INTERACTIONS * |
506 | **************************/ |
507 | |
508 | r00 = _mm_mul_ps(rsq00,rinv00); |
509 | |
510 | /* Compute parameters for interactions between i and j atoms */ |
511 | qq00 = _mm_mul_ps(iq0,jq0); |
512 | |
513 | /* EWALD ELECTROSTATICS */ |
514 | |
515 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
516 | ewrt = _mm_mul_ps(r00,ewtabscale); |
517 | ewitab = _mm_cvttps_epi32(ewrt); |
518 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
519 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
520 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
521 | &ewtabF,&ewtabFn); |
522 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
523 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
524 | |
525 | fscal = felec; |
526 | |
527 | /* Calculate temporary vectorial force */ |
528 | tx = _mm_mul_ps(fscal,dx00); |
529 | ty = _mm_mul_ps(fscal,dy00); |
530 | tz = _mm_mul_ps(fscal,dz00); |
531 | |
532 | /* Update vectorial force */ |
533 | fix0 = _mm_add_ps(fix0,tx); |
534 | fiy0 = _mm_add_ps(fiy0,ty); |
535 | fiz0 = _mm_add_ps(fiz0,tz); |
536 | |
537 | fjptrA = f+j_coord_offsetA; |
538 | fjptrB = f+j_coord_offsetB; |
539 | fjptrC = f+j_coord_offsetC; |
540 | fjptrD = f+j_coord_offsetD; |
541 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
542 | |
543 | /* Inner loop uses 36 flops */ |
544 | } |
545 | |
546 | if(jidx<j_index_end) |
547 | { |
548 | |
549 | /* Get j neighbor index, and coordinate index */ |
550 | jnrlistA = jjnr[jidx]; |
551 | jnrlistB = jjnr[jidx+1]; |
552 | jnrlistC = jjnr[jidx+2]; |
553 | jnrlistD = jjnr[jidx+3]; |
554 | /* Sign of each element will be negative for non-real atoms. |
555 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
556 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
557 | */ |
558 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
559 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
560 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
561 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
562 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
563 | j_coord_offsetA = DIM3*jnrA; |
564 | j_coord_offsetB = DIM3*jnrB; |
565 | j_coord_offsetC = DIM3*jnrC; |
566 | j_coord_offsetD = DIM3*jnrD; |
567 | |
568 | /* load j atom coordinates */ |
569 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
570 | x+j_coord_offsetC,x+j_coord_offsetD, |
571 | &jx0,&jy0,&jz0); |
572 | |
573 | /* Calculate displacement vector */ |
574 | dx00 = _mm_sub_ps(ix0,jx0); |
575 | dy00 = _mm_sub_ps(iy0,jy0); |
576 | dz00 = _mm_sub_ps(iz0,jz0); |
577 | |
578 | /* Calculate squared distance and things based on it */ |
579 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
580 | |
581 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
582 | |
583 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
584 | |
585 | /* Load parameters for j particles */ |
586 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
587 | charge+jnrC+0,charge+jnrD+0); |
588 | |
589 | /************************** |
590 | * CALCULATE INTERACTIONS * |
591 | **************************/ |
592 | |
593 | r00 = _mm_mul_ps(rsq00,rinv00); |
594 | r00 = _mm_andnot_ps(dummy_mask,r00); |
595 | |
596 | /* Compute parameters for interactions between i and j atoms */ |
597 | qq00 = _mm_mul_ps(iq0,jq0); |
598 | |
599 | /* EWALD ELECTROSTATICS */ |
600 | |
601 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
602 | ewrt = _mm_mul_ps(r00,ewtabscale); |
603 | ewitab = _mm_cvttps_epi32(ewrt); |
604 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
605 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
606 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
607 | &ewtabF,&ewtabFn); |
608 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
609 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
610 | |
611 | fscal = felec; |
612 | |
613 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
614 | |
615 | /* Calculate temporary vectorial force */ |
616 | tx = _mm_mul_ps(fscal,dx00); |
617 | ty = _mm_mul_ps(fscal,dy00); |
618 | tz = _mm_mul_ps(fscal,dz00); |
619 | |
620 | /* Update vectorial force */ |
621 | fix0 = _mm_add_ps(fix0,tx); |
622 | fiy0 = _mm_add_ps(fiy0,ty); |
623 | fiz0 = _mm_add_ps(fiz0,tz); |
624 | |
625 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
626 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
627 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
628 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
629 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
630 | |
631 | /* Inner loop uses 37 flops */ |
632 | } |
633 | |
634 | /* End of innermost loop */ |
635 | |
636 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
637 | f+i_coord_offset,fshift+i_shift_offset); |
638 | |
639 | /* Increment number of inner iterations */ |
640 | inneriter += j_index_end - j_index_start; |
641 | |
642 | /* Outer loop uses 7 flops */ |
643 | } |
644 | |
645 | /* Increment number of outer iterations */ |
646 | outeriter += nri; |
647 | |
648 | /* Update outer/inner flops */ |
649 | |
650 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*37)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*7 + inneriter* 37; |
651 | } |