File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwLJ_GeomP1P1_sse4_1_single.c |
Location: | line 132, 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, |
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 | * |
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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_VdwLJ_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEw_VdwLJ_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 | int nvdwtype; |
93 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
94 | int *vdwtype; |
95 | real *vdwparam; |
96 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
97 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
98 | __m128i ewitab; |
99 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
100 | real *ewtab; |
101 | __m128 dummy_mask,cutoff_mask; |
102 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
103 | __m128 one = _mm_set1_ps(1.0); |
104 | __m128 two = _mm_set1_ps(2.0); |
105 | x = xx[0]; |
106 | f = ff[0]; |
107 | |
108 | nri = nlist->nri; |
109 | iinr = nlist->iinr; |
110 | jindex = nlist->jindex; |
111 | jjnr = nlist->jjnr; |
112 | shiftidx = nlist->shift; |
113 | gid = nlist->gid; |
114 | shiftvec = fr->shift_vec[0]; |
115 | fshift = fr->fshift[0]; |
116 | facel = _mm_set1_ps(fr->epsfac); |
117 | charge = mdatoms->chargeA; |
118 | nvdwtype = fr->ntype; |
119 | vdwparam = fr->nbfp; |
120 | vdwtype = mdatoms->typeA; |
121 | |
122 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
123 | ewtab = fr->ic->tabq_coul_FDV0; |
124 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
125 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
126 | |
127 | /* Avoid stupid compiler warnings */ |
128 | jnrA = jnrB = jnrC = jnrD = 0; |
129 | j_coord_offsetA = 0; |
130 | j_coord_offsetB = 0; |
131 | j_coord_offsetC = 0; |
132 | j_coord_offsetD = 0; |
Value stored to 'j_coord_offsetD' is never read | |
133 | |
134 | outeriter = 0; |
135 | inneriter = 0; |
136 | |
137 | for(iidx=0;iidx<4*DIM3;iidx++) |
138 | { |
139 | scratch[iidx] = 0.0; |
140 | } |
141 | |
142 | /* Start outer loop over neighborlists */ |
143 | for(iidx=0; iidx<nri; iidx++) |
144 | { |
145 | /* Load shift vector for this list */ |
146 | i_shift_offset = DIM3*shiftidx[iidx]; |
147 | |
148 | /* Load limits for loop over neighbors */ |
149 | j_index_start = jindex[iidx]; |
150 | j_index_end = jindex[iidx+1]; |
151 | |
152 | /* Get outer coordinate index */ |
153 | inr = iinr[iidx]; |
154 | i_coord_offset = DIM3*inr; |
155 | |
156 | /* Load i particle coords and add shift vector */ |
157 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
158 | |
159 | fix0 = _mm_setzero_ps(); |
160 | fiy0 = _mm_setzero_ps(); |
161 | fiz0 = _mm_setzero_ps(); |
162 | |
163 | /* Load parameters for i particles */ |
164 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
165 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
166 | |
167 | /* Reset potential sums */ |
168 | velecsum = _mm_setzero_ps(); |
169 | vvdwsum = _mm_setzero_ps(); |
170 | |
171 | /* Start inner kernel loop */ |
172 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
173 | { |
174 | |
175 | /* Get j neighbor index, and coordinate index */ |
176 | jnrA = jjnr[jidx]; |
177 | jnrB = jjnr[jidx+1]; |
178 | jnrC = jjnr[jidx+2]; |
179 | jnrD = jjnr[jidx+3]; |
180 | j_coord_offsetA = DIM3*jnrA; |
181 | j_coord_offsetB = DIM3*jnrB; |
182 | j_coord_offsetC = DIM3*jnrC; |
183 | j_coord_offsetD = DIM3*jnrD; |
184 | |
185 | /* load j atom coordinates */ |
186 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
187 | x+j_coord_offsetC,x+j_coord_offsetD, |
188 | &jx0,&jy0,&jz0); |
189 | |
190 | /* Calculate displacement vector */ |
191 | dx00 = _mm_sub_ps(ix0,jx0); |
192 | dy00 = _mm_sub_ps(iy0,jy0); |
193 | dz00 = _mm_sub_ps(iz0,jz0); |
194 | |
195 | /* Calculate squared distance and things based on it */ |
196 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
197 | |
198 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
199 | |
200 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
201 | |
202 | /* Load parameters for j particles */ |
203 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
204 | charge+jnrC+0,charge+jnrD+0); |
205 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
206 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
207 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
208 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
209 | |
210 | /************************** |
211 | * CALCULATE INTERACTIONS * |
212 | **************************/ |
213 | |
214 | r00 = _mm_mul_ps(rsq00,rinv00); |
215 | |
216 | /* Compute parameters for interactions between i and j atoms */ |
217 | qq00 = _mm_mul_ps(iq0,jq0); |
218 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
219 | vdwparam+vdwioffset0+vdwjidx0B, |
220 | vdwparam+vdwioffset0+vdwjidx0C, |
221 | vdwparam+vdwioffset0+vdwjidx0D, |
222 | &c6_00,&c12_00); |
223 | |
224 | /* EWALD ELECTROSTATICS */ |
225 | |
226 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
227 | ewrt = _mm_mul_ps(r00,ewtabscale); |
228 | ewitab = _mm_cvttps_epi32(ewrt); |
229 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
230 | ewitab = _mm_slli_epi32(ewitab,2); |
231 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
232 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
233 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
234 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
235 | _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); |
236 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
237 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
238 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
239 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
240 | |
241 | /* LENNARD-JONES DISPERSION/REPULSION */ |
242 | |
243 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
244 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
245 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
246 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
247 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
248 | |
249 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
250 | velecsum = _mm_add_ps(velecsum,velec); |
251 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
252 | |
253 | fscal = _mm_add_ps(felec,fvdw); |
254 | |
255 | /* Calculate temporary vectorial force */ |
256 | tx = _mm_mul_ps(fscal,dx00); |
257 | ty = _mm_mul_ps(fscal,dy00); |
258 | tz = _mm_mul_ps(fscal,dz00); |
259 | |
260 | /* Update vectorial force */ |
261 | fix0 = _mm_add_ps(fix0,tx); |
262 | fiy0 = _mm_add_ps(fiy0,ty); |
263 | fiz0 = _mm_add_ps(fiz0,tz); |
264 | |
265 | fjptrA = f+j_coord_offsetA; |
266 | fjptrB = f+j_coord_offsetB; |
267 | fjptrC = f+j_coord_offsetC; |
268 | fjptrD = f+j_coord_offsetD; |
269 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
270 | |
271 | /* Inner loop uses 53 flops */ |
272 | } |
273 | |
274 | if(jidx<j_index_end) |
275 | { |
276 | |
277 | /* Get j neighbor index, and coordinate index */ |
278 | jnrlistA = jjnr[jidx]; |
279 | jnrlistB = jjnr[jidx+1]; |
280 | jnrlistC = jjnr[jidx+2]; |
281 | jnrlistD = jjnr[jidx+3]; |
282 | /* Sign of each element will be negative for non-real atoms. |
283 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
284 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
285 | */ |
286 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
287 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
288 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
289 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
290 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
291 | j_coord_offsetA = DIM3*jnrA; |
292 | j_coord_offsetB = DIM3*jnrB; |
293 | j_coord_offsetC = DIM3*jnrC; |
294 | j_coord_offsetD = DIM3*jnrD; |
295 | |
296 | /* load j atom coordinates */ |
297 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
298 | x+j_coord_offsetC,x+j_coord_offsetD, |
299 | &jx0,&jy0,&jz0); |
300 | |
301 | /* Calculate displacement vector */ |
302 | dx00 = _mm_sub_ps(ix0,jx0); |
303 | dy00 = _mm_sub_ps(iy0,jy0); |
304 | dz00 = _mm_sub_ps(iz0,jz0); |
305 | |
306 | /* Calculate squared distance and things based on it */ |
307 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
308 | |
309 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
310 | |
311 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
312 | |
313 | /* Load parameters for j particles */ |
314 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
315 | charge+jnrC+0,charge+jnrD+0); |
316 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
317 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
318 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
319 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
320 | |
321 | /************************** |
322 | * CALCULATE INTERACTIONS * |
323 | **************************/ |
324 | |
325 | r00 = _mm_mul_ps(rsq00,rinv00); |
326 | r00 = _mm_andnot_ps(dummy_mask,r00); |
327 | |
328 | /* Compute parameters for interactions between i and j atoms */ |
329 | qq00 = _mm_mul_ps(iq0,jq0); |
330 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
331 | vdwparam+vdwioffset0+vdwjidx0B, |
332 | vdwparam+vdwioffset0+vdwjidx0C, |
333 | vdwparam+vdwioffset0+vdwjidx0D, |
334 | &c6_00,&c12_00); |
335 | |
336 | /* EWALD ELECTROSTATICS */ |
337 | |
338 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
339 | ewrt = _mm_mul_ps(r00,ewtabscale); |
340 | ewitab = _mm_cvttps_epi32(ewrt); |
341 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
342 | ewitab = _mm_slli_epi32(ewitab,2); |
343 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
344 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
345 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
346 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
347 | _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); |
348 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
349 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
350 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
351 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
352 | |
353 | /* LENNARD-JONES DISPERSION/REPULSION */ |
354 | |
355 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
356 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
357 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
358 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
359 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
360 | |
361 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
362 | velec = _mm_andnot_ps(dummy_mask,velec); |
363 | velecsum = _mm_add_ps(velecsum,velec); |
364 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
365 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
366 | |
367 | fscal = _mm_add_ps(felec,fvdw); |
368 | |
369 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
370 | |
371 | /* Calculate temporary vectorial force */ |
372 | tx = _mm_mul_ps(fscal,dx00); |
373 | ty = _mm_mul_ps(fscal,dy00); |
374 | tz = _mm_mul_ps(fscal,dz00); |
375 | |
376 | /* Update vectorial force */ |
377 | fix0 = _mm_add_ps(fix0,tx); |
378 | fiy0 = _mm_add_ps(fiy0,ty); |
379 | fiz0 = _mm_add_ps(fiz0,tz); |
380 | |
381 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
382 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
383 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
384 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
385 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
386 | |
387 | /* Inner loop uses 54 flops */ |
388 | } |
389 | |
390 | /* End of innermost loop */ |
391 | |
392 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
393 | f+i_coord_offset,fshift+i_shift_offset); |
394 | |
395 | ggid = gid[iidx]; |
396 | /* Update potential energies */ |
397 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
398 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
399 | |
400 | /* Increment number of inner iterations */ |
401 | inneriter += j_index_end - j_index_start; |
402 | |
403 | /* Outer loop uses 9 flops */ |
404 | } |
405 | |
406 | /* Increment number of outer iterations */ |
407 | outeriter += nri; |
408 | |
409 | /* Update outer/inner flops */ |
410 | |
411 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*9 + inneriter *54; |
412 | } |
413 | /* |
414 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse4_1_single |
415 | * Electrostatics interaction: Ewald |
416 | * VdW interaction: LennardJones |
417 | * Geometry: Particle-Particle |
418 | * Calculate force/pot: Force |
419 | */ |
420 | void |
421 | nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse4_1_single |
422 | (t_nblist * gmx_restrict nlist, |
423 | rvec * gmx_restrict xx, |
424 | rvec * gmx_restrict ff, |
425 | t_forcerec * gmx_restrict fr, |
426 | t_mdatoms * gmx_restrict mdatoms, |
427 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
428 | t_nrnb * gmx_restrict nrnb) |
429 | { |
430 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
431 | * just 0 for non-waters. |
432 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
433 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
434 | */ |
435 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
436 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
437 | int jnrA,jnrB,jnrC,jnrD; |
438 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
439 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
440 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
441 | real rcutoff_scalar; |
442 | real *shiftvec,*fshift,*x,*f; |
443 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
444 | real scratch[4*DIM3]; |
445 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
446 | int vdwioffset0; |
447 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
448 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
449 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
450 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
451 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
452 | real *charge; |
453 | int nvdwtype; |
454 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
455 | int *vdwtype; |
456 | real *vdwparam; |
457 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
458 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
459 | __m128i ewitab; |
460 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
461 | real *ewtab; |
462 | __m128 dummy_mask,cutoff_mask; |
463 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
464 | __m128 one = _mm_set1_ps(1.0); |
465 | __m128 two = _mm_set1_ps(2.0); |
466 | x = xx[0]; |
467 | f = ff[0]; |
468 | |
469 | nri = nlist->nri; |
470 | iinr = nlist->iinr; |
471 | jindex = nlist->jindex; |
472 | jjnr = nlist->jjnr; |
473 | shiftidx = nlist->shift; |
474 | gid = nlist->gid; |
475 | shiftvec = fr->shift_vec[0]; |
476 | fshift = fr->fshift[0]; |
477 | facel = _mm_set1_ps(fr->epsfac); |
478 | charge = mdatoms->chargeA; |
479 | nvdwtype = fr->ntype; |
480 | vdwparam = fr->nbfp; |
481 | vdwtype = mdatoms->typeA; |
482 | |
483 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
484 | ewtab = fr->ic->tabq_coul_F; |
485 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
486 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
487 | |
488 | /* Avoid stupid compiler warnings */ |
489 | jnrA = jnrB = jnrC = jnrD = 0; |
490 | j_coord_offsetA = 0; |
491 | j_coord_offsetB = 0; |
492 | j_coord_offsetC = 0; |
493 | j_coord_offsetD = 0; |
494 | |
495 | outeriter = 0; |
496 | inneriter = 0; |
497 | |
498 | for(iidx=0;iidx<4*DIM3;iidx++) |
499 | { |
500 | scratch[iidx] = 0.0; |
501 | } |
502 | |
503 | /* Start outer loop over neighborlists */ |
504 | for(iidx=0; iidx<nri; iidx++) |
505 | { |
506 | /* Load shift vector for this list */ |
507 | i_shift_offset = DIM3*shiftidx[iidx]; |
508 | |
509 | /* Load limits for loop over neighbors */ |
510 | j_index_start = jindex[iidx]; |
511 | j_index_end = jindex[iidx+1]; |
512 | |
513 | /* Get outer coordinate index */ |
514 | inr = iinr[iidx]; |
515 | i_coord_offset = DIM3*inr; |
516 | |
517 | /* Load i particle coords and add shift vector */ |
518 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
519 | |
520 | fix0 = _mm_setzero_ps(); |
521 | fiy0 = _mm_setzero_ps(); |
522 | fiz0 = _mm_setzero_ps(); |
523 | |
524 | /* Load parameters for i particles */ |
525 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
526 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
527 | |
528 | /* Start inner kernel loop */ |
529 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
530 | { |
531 | |
532 | /* Get j neighbor index, and coordinate index */ |
533 | jnrA = jjnr[jidx]; |
534 | jnrB = jjnr[jidx+1]; |
535 | jnrC = jjnr[jidx+2]; |
536 | jnrD = jjnr[jidx+3]; |
537 | j_coord_offsetA = DIM3*jnrA; |
538 | j_coord_offsetB = DIM3*jnrB; |
539 | j_coord_offsetC = DIM3*jnrC; |
540 | j_coord_offsetD = DIM3*jnrD; |
541 | |
542 | /* load j atom coordinates */ |
543 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
544 | x+j_coord_offsetC,x+j_coord_offsetD, |
545 | &jx0,&jy0,&jz0); |
546 | |
547 | /* Calculate displacement vector */ |
548 | dx00 = _mm_sub_ps(ix0,jx0); |
549 | dy00 = _mm_sub_ps(iy0,jy0); |
550 | dz00 = _mm_sub_ps(iz0,jz0); |
551 | |
552 | /* Calculate squared distance and things based on it */ |
553 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
554 | |
555 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
556 | |
557 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
558 | |
559 | /* Load parameters for j particles */ |
560 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
561 | charge+jnrC+0,charge+jnrD+0); |
562 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
563 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
564 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
565 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
566 | |
567 | /************************** |
568 | * CALCULATE INTERACTIONS * |
569 | **************************/ |
570 | |
571 | r00 = _mm_mul_ps(rsq00,rinv00); |
572 | |
573 | /* Compute parameters for interactions between i and j atoms */ |
574 | qq00 = _mm_mul_ps(iq0,jq0); |
575 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
576 | vdwparam+vdwioffset0+vdwjidx0B, |
577 | vdwparam+vdwioffset0+vdwjidx0C, |
578 | vdwparam+vdwioffset0+vdwjidx0D, |
579 | &c6_00,&c12_00); |
580 | |
581 | /* EWALD ELECTROSTATICS */ |
582 | |
583 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
584 | ewrt = _mm_mul_ps(r00,ewtabscale); |
585 | ewitab = _mm_cvttps_epi32(ewrt); |
586 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
587 | 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];})), |
588 | 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];})), |
589 | &ewtabF,&ewtabFn); |
590 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
591 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
592 | |
593 | /* LENNARD-JONES DISPERSION/REPULSION */ |
594 | |
595 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
596 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
597 | |
598 | fscal = _mm_add_ps(felec,fvdw); |
599 | |
600 | /* Calculate temporary vectorial force */ |
601 | tx = _mm_mul_ps(fscal,dx00); |
602 | ty = _mm_mul_ps(fscal,dy00); |
603 | tz = _mm_mul_ps(fscal,dz00); |
604 | |
605 | /* Update vectorial force */ |
606 | fix0 = _mm_add_ps(fix0,tx); |
607 | fiy0 = _mm_add_ps(fiy0,ty); |
608 | fiz0 = _mm_add_ps(fiz0,tz); |
609 | |
610 | fjptrA = f+j_coord_offsetA; |
611 | fjptrB = f+j_coord_offsetB; |
612 | fjptrC = f+j_coord_offsetC; |
613 | fjptrD = f+j_coord_offsetD; |
614 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
615 | |
616 | /* Inner loop uses 43 flops */ |
617 | } |
618 | |
619 | if(jidx<j_index_end) |
620 | { |
621 | |
622 | /* Get j neighbor index, and coordinate index */ |
623 | jnrlistA = jjnr[jidx]; |
624 | jnrlistB = jjnr[jidx+1]; |
625 | jnrlistC = jjnr[jidx+2]; |
626 | jnrlistD = jjnr[jidx+3]; |
627 | /* Sign of each element will be negative for non-real atoms. |
628 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
629 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
630 | */ |
631 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
632 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
633 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
634 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
635 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
636 | j_coord_offsetA = DIM3*jnrA; |
637 | j_coord_offsetB = DIM3*jnrB; |
638 | j_coord_offsetC = DIM3*jnrC; |
639 | j_coord_offsetD = DIM3*jnrD; |
640 | |
641 | /* load j atom coordinates */ |
642 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
643 | x+j_coord_offsetC,x+j_coord_offsetD, |
644 | &jx0,&jy0,&jz0); |
645 | |
646 | /* Calculate displacement vector */ |
647 | dx00 = _mm_sub_ps(ix0,jx0); |
648 | dy00 = _mm_sub_ps(iy0,jy0); |
649 | dz00 = _mm_sub_ps(iz0,jz0); |
650 | |
651 | /* Calculate squared distance and things based on it */ |
652 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
653 | |
654 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
655 | |
656 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
657 | |
658 | /* Load parameters for j particles */ |
659 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
660 | charge+jnrC+0,charge+jnrD+0); |
661 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
662 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
663 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
664 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
665 | |
666 | /************************** |
667 | * CALCULATE INTERACTIONS * |
668 | **************************/ |
669 | |
670 | r00 = _mm_mul_ps(rsq00,rinv00); |
671 | r00 = _mm_andnot_ps(dummy_mask,r00); |
672 | |
673 | /* Compute parameters for interactions between i and j atoms */ |
674 | qq00 = _mm_mul_ps(iq0,jq0); |
675 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
676 | vdwparam+vdwioffset0+vdwjidx0B, |
677 | vdwparam+vdwioffset0+vdwjidx0C, |
678 | vdwparam+vdwioffset0+vdwjidx0D, |
679 | &c6_00,&c12_00); |
680 | |
681 | /* EWALD ELECTROSTATICS */ |
682 | |
683 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
684 | ewrt = _mm_mul_ps(r00,ewtabscale); |
685 | ewitab = _mm_cvttps_epi32(ewrt); |
686 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
687 | 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];})), |
688 | 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];})), |
689 | &ewtabF,&ewtabFn); |
690 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
691 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
692 | |
693 | /* LENNARD-JONES DISPERSION/REPULSION */ |
694 | |
695 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
696 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
697 | |
698 | fscal = _mm_add_ps(felec,fvdw); |
699 | |
700 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
701 | |
702 | /* Calculate temporary vectorial force */ |
703 | tx = _mm_mul_ps(fscal,dx00); |
704 | ty = _mm_mul_ps(fscal,dy00); |
705 | tz = _mm_mul_ps(fscal,dz00); |
706 | |
707 | /* Update vectorial force */ |
708 | fix0 = _mm_add_ps(fix0,tx); |
709 | fiy0 = _mm_add_ps(fiy0,ty); |
710 | fiz0 = _mm_add_ps(fiz0,tz); |
711 | |
712 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
713 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
714 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
715 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
716 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
717 | |
718 | /* Inner loop uses 44 flops */ |
719 | } |
720 | |
721 | /* End of innermost loop */ |
722 | |
723 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
724 | f+i_coord_offset,fshift+i_shift_offset); |
725 | |
726 | /* Increment number of inner iterations */ |
727 | inneriter += j_index_end - j_index_start; |
728 | |
729 | /* Outer loop uses 7 flops */ |
730 | } |
731 | |
732 | /* Increment number of outer iterations */ |
733 | outeriter += nri; |
734 | |
735 | /* Update outer/inner flops */ |
736 | |
737 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*44)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*7 + inneriter *44; |
738 | } |