File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwNone_GeomP1P1_sse4_1_single.c |
Location: | line 125, column 5 |
Description: | Value stored to 'j_coord_offsetA' 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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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 |
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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_ElecEwSh_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_ElecEwSh_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 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
119 | rcutoff_scalar = fr->rcoulomb; |
120 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
121 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
122 | |
123 | /* Avoid stupid compiler warnings */ |
124 | jnrA = jnrB = jnrC = jnrD = 0; |
125 | j_coord_offsetA = 0; |
Value stored to 'j_coord_offsetA' is never read | |
126 | j_coord_offsetB = 0; |
127 | j_coord_offsetC = 0; |
128 | j_coord_offsetD = 0; |
129 | |
130 | outeriter = 0; |
131 | inneriter = 0; |
132 | |
133 | for(iidx=0;iidx<4*DIM3;iidx++) |
134 | { |
135 | scratch[iidx] = 0.0; |
136 | } |
137 | |
138 | /* Start outer loop over neighborlists */ |
139 | for(iidx=0; iidx<nri; iidx++) |
140 | { |
141 | /* Load shift vector for this list */ |
142 | i_shift_offset = DIM3*shiftidx[iidx]; |
143 | |
144 | /* Load limits for loop over neighbors */ |
145 | j_index_start = jindex[iidx]; |
146 | j_index_end = jindex[iidx+1]; |
147 | |
148 | /* Get outer coordinate index */ |
149 | inr = iinr[iidx]; |
150 | i_coord_offset = DIM3*inr; |
151 | |
152 | /* Load i particle coords and add shift vector */ |
153 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
154 | |
155 | fix0 = _mm_setzero_ps(); |
156 | fiy0 = _mm_setzero_ps(); |
157 | fiz0 = _mm_setzero_ps(); |
158 | |
159 | /* Load parameters for i particles */ |
160 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
161 | |
162 | /* Reset potential sums */ |
163 | velecsum = _mm_setzero_ps(); |
164 | |
165 | /* Start inner kernel loop */ |
166 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
167 | { |
168 | |
169 | /* Get j neighbor index, and coordinate index */ |
170 | jnrA = jjnr[jidx]; |
171 | jnrB = jjnr[jidx+1]; |
172 | jnrC = jjnr[jidx+2]; |
173 | jnrD = jjnr[jidx+3]; |
174 | j_coord_offsetA = DIM3*jnrA; |
175 | j_coord_offsetB = DIM3*jnrB; |
176 | j_coord_offsetC = DIM3*jnrC; |
177 | j_coord_offsetD = DIM3*jnrD; |
178 | |
179 | /* load j atom coordinates */ |
180 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
181 | x+j_coord_offsetC,x+j_coord_offsetD, |
182 | &jx0,&jy0,&jz0); |
183 | |
184 | /* Calculate displacement vector */ |
185 | dx00 = _mm_sub_ps(ix0,jx0); |
186 | dy00 = _mm_sub_ps(iy0,jy0); |
187 | dz00 = _mm_sub_ps(iz0,jz0); |
188 | |
189 | /* Calculate squared distance and things based on it */ |
190 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
191 | |
192 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
193 | |
194 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
195 | |
196 | /* Load parameters for j particles */ |
197 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
198 | charge+jnrC+0,charge+jnrD+0); |
199 | |
200 | /************************** |
201 | * CALCULATE INTERACTIONS * |
202 | **************************/ |
203 | |
204 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
205 | { |
206 | |
207 | r00 = _mm_mul_ps(rsq00,rinv00); |
208 | |
209 | /* Compute parameters for interactions between i and j atoms */ |
210 | qq00 = _mm_mul_ps(iq0,jq0); |
211 | |
212 | /* EWALD ELECTROSTATICS */ |
213 | |
214 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
215 | ewrt = _mm_mul_ps(r00,ewtabscale); |
216 | ewitab = _mm_cvttps_epi32(ewrt); |
217 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
218 | ewitab = _mm_slli_epi32(ewitab,2); |
219 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
220 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
221 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
222 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
223 | _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); |
224 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
225 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
226 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
227 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
228 | |
229 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
230 | |
231 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
232 | velec = _mm_and_ps(velec,cutoff_mask); |
233 | velecsum = _mm_add_ps(velecsum,velec); |
234 | |
235 | fscal = felec; |
236 | |
237 | fscal = _mm_and_ps(fscal,cutoff_mask); |
238 | |
239 | /* Calculate temporary vectorial force */ |
240 | tx = _mm_mul_ps(fscal,dx00); |
241 | ty = _mm_mul_ps(fscal,dy00); |
242 | tz = _mm_mul_ps(fscal,dz00); |
243 | |
244 | /* Update vectorial force */ |
245 | fix0 = _mm_add_ps(fix0,tx); |
246 | fiy0 = _mm_add_ps(fiy0,ty); |
247 | fiz0 = _mm_add_ps(fiz0,tz); |
248 | |
249 | fjptrA = f+j_coord_offsetA; |
250 | fjptrB = f+j_coord_offsetB; |
251 | fjptrC = f+j_coord_offsetC; |
252 | fjptrD = f+j_coord_offsetD; |
253 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
254 | |
255 | } |
256 | |
257 | /* Inner loop uses 46 flops */ |
258 | } |
259 | |
260 | if(jidx<j_index_end) |
261 | { |
262 | |
263 | /* Get j neighbor index, and coordinate index */ |
264 | jnrlistA = jjnr[jidx]; |
265 | jnrlistB = jjnr[jidx+1]; |
266 | jnrlistC = jjnr[jidx+2]; |
267 | jnrlistD = jjnr[jidx+3]; |
268 | /* Sign of each element will be negative for non-real atoms. |
269 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
270 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
271 | */ |
272 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
273 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
274 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
275 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
276 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
277 | j_coord_offsetA = DIM3*jnrA; |
278 | j_coord_offsetB = DIM3*jnrB; |
279 | j_coord_offsetC = DIM3*jnrC; |
280 | j_coord_offsetD = DIM3*jnrD; |
281 | |
282 | /* load j atom coordinates */ |
283 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
284 | x+j_coord_offsetC,x+j_coord_offsetD, |
285 | &jx0,&jy0,&jz0); |
286 | |
287 | /* Calculate displacement vector */ |
288 | dx00 = _mm_sub_ps(ix0,jx0); |
289 | dy00 = _mm_sub_ps(iy0,jy0); |
290 | dz00 = _mm_sub_ps(iz0,jz0); |
291 | |
292 | /* Calculate squared distance and things based on it */ |
293 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
294 | |
295 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
296 | |
297 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
298 | |
299 | /* Load parameters for j particles */ |
300 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
301 | charge+jnrC+0,charge+jnrD+0); |
302 | |
303 | /************************** |
304 | * CALCULATE INTERACTIONS * |
305 | **************************/ |
306 | |
307 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
308 | { |
309 | |
310 | r00 = _mm_mul_ps(rsq00,rinv00); |
311 | r00 = _mm_andnot_ps(dummy_mask,r00); |
312 | |
313 | /* Compute parameters for interactions between i and j atoms */ |
314 | qq00 = _mm_mul_ps(iq0,jq0); |
315 | |
316 | /* EWALD ELECTROSTATICS */ |
317 | |
318 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
319 | ewrt = _mm_mul_ps(r00,ewtabscale); |
320 | ewitab = _mm_cvttps_epi32(ewrt); |
321 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
322 | ewitab = _mm_slli_epi32(ewitab,2); |
323 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
324 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
325 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
326 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
327 | _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); |
328 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
329 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
330 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
331 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
332 | |
333 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
334 | |
335 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
336 | velec = _mm_and_ps(velec,cutoff_mask); |
337 | velec = _mm_andnot_ps(dummy_mask,velec); |
338 | velecsum = _mm_add_ps(velecsum,velec); |
339 | |
340 | fscal = felec; |
341 | |
342 | fscal = _mm_and_ps(fscal,cutoff_mask); |
343 | |
344 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
345 | |
346 | /* Calculate temporary vectorial force */ |
347 | tx = _mm_mul_ps(fscal,dx00); |
348 | ty = _mm_mul_ps(fscal,dy00); |
349 | tz = _mm_mul_ps(fscal,dz00); |
350 | |
351 | /* Update vectorial force */ |
352 | fix0 = _mm_add_ps(fix0,tx); |
353 | fiy0 = _mm_add_ps(fiy0,ty); |
354 | fiz0 = _mm_add_ps(fiz0,tz); |
355 | |
356 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
357 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
358 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
359 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
360 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
361 | |
362 | } |
363 | |
364 | /* Inner loop uses 47 flops */ |
365 | } |
366 | |
367 | /* End of innermost loop */ |
368 | |
369 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
370 | f+i_coord_offset,fshift+i_shift_offset); |
371 | |
372 | ggid = gid[iidx]; |
373 | /* Update potential energies */ |
374 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
375 | |
376 | /* Increment number of inner iterations */ |
377 | inneriter += j_index_end - j_index_start; |
378 | |
379 | /* Outer loop uses 8 flops */ |
380 | } |
381 | |
382 | /* Increment number of outer iterations */ |
383 | outeriter += nri; |
384 | |
385 | /* Update outer/inner flops */ |
386 | |
387 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*47)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*8 + inneriter *47; |
388 | } |
389 | /* |
390 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_sse4_1_single |
391 | * Electrostatics interaction: Ewald |
392 | * VdW interaction: None |
393 | * Geometry: Particle-Particle |
394 | * Calculate force/pot: Force |
395 | */ |
396 | void |
397 | nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_sse4_1_single |
398 | (t_nblist * gmx_restrict nlist, |
399 | rvec * gmx_restrict xx, |
400 | rvec * gmx_restrict ff, |
401 | t_forcerec * gmx_restrict fr, |
402 | t_mdatoms * gmx_restrict mdatoms, |
403 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
404 | t_nrnb * gmx_restrict nrnb) |
405 | { |
406 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
407 | * just 0 for non-waters. |
408 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
409 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
410 | */ |
411 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
412 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
413 | int jnrA,jnrB,jnrC,jnrD; |
414 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
415 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
416 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
417 | real rcutoff_scalar; |
418 | real *shiftvec,*fshift,*x,*f; |
419 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
420 | real scratch[4*DIM3]; |
421 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
422 | int vdwioffset0; |
423 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
424 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
425 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
426 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
427 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
428 | real *charge; |
429 | __m128i ewitab; |
430 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
431 | real *ewtab; |
432 | __m128 dummy_mask,cutoff_mask; |
433 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
434 | __m128 one = _mm_set1_ps(1.0); |
435 | __m128 two = _mm_set1_ps(2.0); |
436 | x = xx[0]; |
437 | f = ff[0]; |
438 | |
439 | nri = nlist->nri; |
440 | iinr = nlist->iinr; |
441 | jindex = nlist->jindex; |
442 | jjnr = nlist->jjnr; |
443 | shiftidx = nlist->shift; |
444 | gid = nlist->gid; |
445 | shiftvec = fr->shift_vec[0]; |
446 | fshift = fr->fshift[0]; |
447 | facel = _mm_set1_ps(fr->epsfac); |
448 | charge = mdatoms->chargeA; |
449 | |
450 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
451 | ewtab = fr->ic->tabq_coul_F; |
452 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
453 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
454 | |
455 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
456 | rcutoff_scalar = fr->rcoulomb; |
457 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
458 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
459 | |
460 | /* Avoid stupid compiler warnings */ |
461 | jnrA = jnrB = jnrC = jnrD = 0; |
462 | j_coord_offsetA = 0; |
463 | j_coord_offsetB = 0; |
464 | j_coord_offsetC = 0; |
465 | j_coord_offsetD = 0; |
466 | |
467 | outeriter = 0; |
468 | inneriter = 0; |
469 | |
470 | for(iidx=0;iidx<4*DIM3;iidx++) |
471 | { |
472 | scratch[iidx] = 0.0; |
473 | } |
474 | |
475 | /* Start outer loop over neighborlists */ |
476 | for(iidx=0; iidx<nri; iidx++) |
477 | { |
478 | /* Load shift vector for this list */ |
479 | i_shift_offset = DIM3*shiftidx[iidx]; |
480 | |
481 | /* Load limits for loop over neighbors */ |
482 | j_index_start = jindex[iidx]; |
483 | j_index_end = jindex[iidx+1]; |
484 | |
485 | /* Get outer coordinate index */ |
486 | inr = iinr[iidx]; |
487 | i_coord_offset = DIM3*inr; |
488 | |
489 | /* Load i particle coords and add shift vector */ |
490 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
491 | |
492 | fix0 = _mm_setzero_ps(); |
493 | fiy0 = _mm_setzero_ps(); |
494 | fiz0 = _mm_setzero_ps(); |
495 | |
496 | /* Load parameters for i particles */ |
497 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
498 | |
499 | /* Start inner kernel loop */ |
500 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
501 | { |
502 | |
503 | /* Get j neighbor index, and coordinate index */ |
504 | jnrA = jjnr[jidx]; |
505 | jnrB = jjnr[jidx+1]; |
506 | jnrC = jjnr[jidx+2]; |
507 | jnrD = jjnr[jidx+3]; |
508 | j_coord_offsetA = DIM3*jnrA; |
509 | j_coord_offsetB = DIM3*jnrB; |
510 | j_coord_offsetC = DIM3*jnrC; |
511 | j_coord_offsetD = DIM3*jnrD; |
512 | |
513 | /* load j atom coordinates */ |
514 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
515 | x+j_coord_offsetC,x+j_coord_offsetD, |
516 | &jx0,&jy0,&jz0); |
517 | |
518 | /* Calculate displacement vector */ |
519 | dx00 = _mm_sub_ps(ix0,jx0); |
520 | dy00 = _mm_sub_ps(iy0,jy0); |
521 | dz00 = _mm_sub_ps(iz0,jz0); |
522 | |
523 | /* Calculate squared distance and things based on it */ |
524 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
525 | |
526 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
527 | |
528 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
529 | |
530 | /* Load parameters for j particles */ |
531 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
532 | charge+jnrC+0,charge+jnrD+0); |
533 | |
534 | /************************** |
535 | * CALCULATE INTERACTIONS * |
536 | **************************/ |
537 | |
538 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
539 | { |
540 | |
541 | r00 = _mm_mul_ps(rsq00,rinv00); |
542 | |
543 | /* Compute parameters for interactions between i and j atoms */ |
544 | qq00 = _mm_mul_ps(iq0,jq0); |
545 | |
546 | /* EWALD ELECTROSTATICS */ |
547 | |
548 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
549 | ewrt = _mm_mul_ps(r00,ewtabscale); |
550 | ewitab = _mm_cvttps_epi32(ewrt); |
551 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
552 | 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];})), |
553 | 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];})), |
554 | &ewtabF,&ewtabFn); |
555 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
556 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
557 | |
558 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
559 | |
560 | fscal = felec; |
561 | |
562 | fscal = _mm_and_ps(fscal,cutoff_mask); |
563 | |
564 | /* Calculate temporary vectorial force */ |
565 | tx = _mm_mul_ps(fscal,dx00); |
566 | ty = _mm_mul_ps(fscal,dy00); |
567 | tz = _mm_mul_ps(fscal,dz00); |
568 | |
569 | /* Update vectorial force */ |
570 | fix0 = _mm_add_ps(fix0,tx); |
571 | fiy0 = _mm_add_ps(fiy0,ty); |
572 | fiz0 = _mm_add_ps(fiz0,tz); |
573 | |
574 | fjptrA = f+j_coord_offsetA; |
575 | fjptrB = f+j_coord_offsetB; |
576 | fjptrC = f+j_coord_offsetC; |
577 | fjptrD = f+j_coord_offsetD; |
578 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
579 | |
580 | } |
581 | |
582 | /* Inner loop uses 39 flops */ |
583 | } |
584 | |
585 | if(jidx<j_index_end) |
586 | { |
587 | |
588 | /* Get j neighbor index, and coordinate index */ |
589 | jnrlistA = jjnr[jidx]; |
590 | jnrlistB = jjnr[jidx+1]; |
591 | jnrlistC = jjnr[jidx+2]; |
592 | jnrlistD = jjnr[jidx+3]; |
593 | /* Sign of each element will be negative for non-real atoms. |
594 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
595 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
596 | */ |
597 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
598 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
599 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
600 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
601 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
602 | j_coord_offsetA = DIM3*jnrA; |
603 | j_coord_offsetB = DIM3*jnrB; |
604 | j_coord_offsetC = DIM3*jnrC; |
605 | j_coord_offsetD = DIM3*jnrD; |
606 | |
607 | /* load j atom coordinates */ |
608 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
609 | x+j_coord_offsetC,x+j_coord_offsetD, |
610 | &jx0,&jy0,&jz0); |
611 | |
612 | /* Calculate displacement vector */ |
613 | dx00 = _mm_sub_ps(ix0,jx0); |
614 | dy00 = _mm_sub_ps(iy0,jy0); |
615 | dz00 = _mm_sub_ps(iz0,jz0); |
616 | |
617 | /* Calculate squared distance and things based on it */ |
618 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
619 | |
620 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
621 | |
622 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
623 | |
624 | /* Load parameters for j particles */ |
625 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
626 | charge+jnrC+0,charge+jnrD+0); |
627 | |
628 | /************************** |
629 | * CALCULATE INTERACTIONS * |
630 | **************************/ |
631 | |
632 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
633 | { |
634 | |
635 | r00 = _mm_mul_ps(rsq00,rinv00); |
636 | r00 = _mm_andnot_ps(dummy_mask,r00); |
637 | |
638 | /* Compute parameters for interactions between i and j atoms */ |
639 | qq00 = _mm_mul_ps(iq0,jq0); |
640 | |
641 | /* EWALD ELECTROSTATICS */ |
642 | |
643 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
644 | ewrt = _mm_mul_ps(r00,ewtabscale); |
645 | ewitab = _mm_cvttps_epi32(ewrt); |
646 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
647 | 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];})), |
648 | 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];})), |
649 | &ewtabF,&ewtabFn); |
650 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
651 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
652 | |
653 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
654 | |
655 | fscal = felec; |
656 | |
657 | fscal = _mm_and_ps(fscal,cutoff_mask); |
658 | |
659 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
660 | |
661 | /* Calculate temporary vectorial force */ |
662 | tx = _mm_mul_ps(fscal,dx00); |
663 | ty = _mm_mul_ps(fscal,dy00); |
664 | tz = _mm_mul_ps(fscal,dz00); |
665 | |
666 | /* Update vectorial force */ |
667 | fix0 = _mm_add_ps(fix0,tx); |
668 | fiy0 = _mm_add_ps(fiy0,ty); |
669 | fiz0 = _mm_add_ps(fiz0,tz); |
670 | |
671 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
672 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
673 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
674 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
675 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
676 | |
677 | } |
678 | |
679 | /* Inner loop uses 40 flops */ |
680 | } |
681 | |
682 | /* End of innermost loop */ |
683 | |
684 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
685 | f+i_coord_offset,fshift+i_shift_offset); |
686 | |
687 | /* Increment number of inner iterations */ |
688 | inneriter += j_index_end - j_index_start; |
689 | |
690 | /* Outer loop uses 7 flops */ |
691 | } |
692 | |
693 | /* Increment number of outer iterations */ |
694 | outeriter += nri; |
695 | |
696 | /* Update outer/inner flops */ |
697 | |
698 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*40)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*7 + inneriter* 40; |
699 | } |