File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecGB_VdwNone_GeomP1P1_sse4_1_single.c |
Location: | line 128, column 5 |
Description: | Value stored to 'j_coord_offsetC' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
27 | * consider code for inclusion in the official distribution, but |
28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: GeneralizedBorn |
55 | * VdW interaction: None |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecGB_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 gbitab; |
93 | __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp; |
94 | __m128 minushalf = _mm_set1_ps(-0.5); |
95 | real *invsqrta,*dvda,*gbtab; |
96 | __m128i vfitab; |
97 | __m128i ifour = _mm_set1_epi32(4); |
98 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
99 | real *vftab; |
100 | __m128 dummy_mask,cutoff_mask; |
101 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
102 | __m128 one = _mm_set1_ps(1.0); |
103 | __m128 two = _mm_set1_ps(2.0); |
104 | x = xx[0]; |
105 | f = ff[0]; |
106 | |
107 | nri = nlist->nri; |
108 | iinr = nlist->iinr; |
109 | jindex = nlist->jindex; |
110 | jjnr = nlist->jjnr; |
111 | shiftidx = nlist->shift; |
112 | gid = nlist->gid; |
113 | shiftvec = fr->shift_vec[0]; |
114 | fshift = fr->fshift[0]; |
115 | facel = _mm_set1_ps(fr->epsfac); |
116 | charge = mdatoms->chargeA; |
117 | |
118 | invsqrta = fr->invsqrta; |
119 | dvda = fr->dvda; |
120 | gbtabscale = _mm_set1_ps(fr->gbtab.scale); |
121 | gbtab = fr->gbtab.data; |
122 | gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent)); |
123 | |
124 | /* Avoid stupid compiler warnings */ |
125 | jnrA = jnrB = jnrC = jnrD = 0; |
126 | j_coord_offsetA = 0; |
127 | j_coord_offsetB = 0; |
128 | j_coord_offsetC = 0; |
Value stored to 'j_coord_offsetC' is never read | |
129 | j_coord_offsetD = 0; |
130 | |
131 | outeriter = 0; |
132 | inneriter = 0; |
133 | |
134 | for(iidx=0;iidx<4*DIM3;iidx++) |
135 | { |
136 | scratch[iidx] = 0.0; |
137 | } |
138 | |
139 | /* Start outer loop over neighborlists */ |
140 | for(iidx=0; iidx<nri; iidx++) |
141 | { |
142 | /* Load shift vector for this list */ |
143 | i_shift_offset = DIM3*shiftidx[iidx]; |
144 | |
145 | /* Load limits for loop over neighbors */ |
146 | j_index_start = jindex[iidx]; |
147 | j_index_end = jindex[iidx+1]; |
148 | |
149 | /* Get outer coordinate index */ |
150 | inr = iinr[iidx]; |
151 | i_coord_offset = DIM3*inr; |
152 | |
153 | /* Load i particle coords and add shift vector */ |
154 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
155 | |
156 | fix0 = _mm_setzero_ps(); |
157 | fiy0 = _mm_setzero_ps(); |
158 | fiz0 = _mm_setzero_ps(); |
159 | |
160 | /* Load parameters for i particles */ |
161 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
162 | isai0 = _mm_load1_ps(invsqrta+inr+0); |
163 | |
164 | /* Reset potential sums */ |
165 | velecsum = _mm_setzero_ps(); |
166 | vgbsum = _mm_setzero_ps(); |
167 | dvdasum = _mm_setzero_ps(); |
168 | |
169 | /* Start inner kernel loop */ |
170 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
171 | { |
172 | |
173 | /* Get j neighbor index, and coordinate index */ |
174 | jnrA = jjnr[jidx]; |
175 | jnrB = jjnr[jidx+1]; |
176 | jnrC = jjnr[jidx+2]; |
177 | jnrD = jjnr[jidx+3]; |
178 | j_coord_offsetA = DIM3*jnrA; |
179 | j_coord_offsetB = DIM3*jnrB; |
180 | j_coord_offsetC = DIM3*jnrC; |
181 | j_coord_offsetD = DIM3*jnrD; |
182 | |
183 | /* load j atom coordinates */ |
184 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
185 | x+j_coord_offsetC,x+j_coord_offsetD, |
186 | &jx0,&jy0,&jz0); |
187 | |
188 | /* Calculate displacement vector */ |
189 | dx00 = _mm_sub_ps(ix0,jx0); |
190 | dy00 = _mm_sub_ps(iy0,jy0); |
191 | dz00 = _mm_sub_ps(iz0,jz0); |
192 | |
193 | /* Calculate squared distance and things based on it */ |
194 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
195 | |
196 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
197 | |
198 | /* Load parameters for j particles */ |
199 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
200 | charge+jnrC+0,charge+jnrD+0); |
201 | isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0, |
202 | invsqrta+jnrC+0,invsqrta+jnrD+0); |
203 | |
204 | /************************** |
205 | * CALCULATE INTERACTIONS * |
206 | **************************/ |
207 | |
208 | r00 = _mm_mul_ps(rsq00,rinv00); |
209 | |
210 | /* Compute parameters for interactions between i and j atoms */ |
211 | qq00 = _mm_mul_ps(iq0,jq0); |
212 | |
213 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
214 | isaprod = _mm_mul_ps(isai0,isaj0); |
215 | gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff))); |
216 | gbscale = _mm_mul_ps(isaprod,gbtabscale); |
217 | |
218 | /* Calculate generalized born table index - this is a separate table from the normal one, |
219 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
220 | */ |
221 | rt = _mm_mul_ps(r00,gbscale); |
222 | gbitab = _mm_cvttps_epi32(rt); |
223 | gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
224 | gbitab = _mm_slli_epi32(gbitab,2); |
225 | Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(0) & 3];})) ); |
226 | F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(1) & 3];})) ); |
227 | G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(2) & 3];})) ); |
228 | H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(3) & 3];})) ); |
229 | _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); |
230 | Heps = _mm_mul_ps(gbeps,H); |
231 | Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps))); |
232 | VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp)); |
233 | vgb = _mm_mul_ps(gbqqfactor,VV); |
234 | |
235 | FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
236 | fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale)); |
237 | dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00))); |
238 | dvdasum = _mm_add_ps(dvdasum,dvdatmp); |
239 | fjptrA = dvda+jnrA; |
240 | fjptrB = dvda+jnrB; |
241 | fjptrC = dvda+jnrC; |
242 | fjptrD = dvda+jnrD; |
243 | gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0))); |
244 | velec = _mm_mul_ps(qq00,rinv00); |
245 | felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00); |
246 | |
247 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
248 | velecsum = _mm_add_ps(velecsum,velec); |
249 | vgbsum = _mm_add_ps(vgbsum,vgb); |
250 | |
251 | fscal = felec; |
252 | |
253 | /* Calculate temporary vectorial force */ |
254 | tx = _mm_mul_ps(fscal,dx00); |
255 | ty = _mm_mul_ps(fscal,dy00); |
256 | tz = _mm_mul_ps(fscal,dz00); |
257 | |
258 | /* Update vectorial force */ |
259 | fix0 = _mm_add_ps(fix0,tx); |
260 | fiy0 = _mm_add_ps(fiy0,ty); |
261 | fiz0 = _mm_add_ps(fiz0,tz); |
262 | |
263 | fjptrA = f+j_coord_offsetA; |
264 | fjptrB = f+j_coord_offsetB; |
265 | fjptrC = f+j_coord_offsetC; |
266 | fjptrD = f+j_coord_offsetD; |
267 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
268 | |
269 | /* Inner loop uses 58 flops */ |
270 | } |
271 | |
272 | if(jidx<j_index_end) |
273 | { |
274 | |
275 | /* Get j neighbor index, and coordinate index */ |
276 | jnrlistA = jjnr[jidx]; |
277 | jnrlistB = jjnr[jidx+1]; |
278 | jnrlistC = jjnr[jidx+2]; |
279 | jnrlistD = jjnr[jidx+3]; |
280 | /* Sign of each element will be negative for non-real atoms. |
281 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
282 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
283 | */ |
284 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
285 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
286 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
287 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
288 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
289 | j_coord_offsetA = DIM3*jnrA; |
290 | j_coord_offsetB = DIM3*jnrB; |
291 | j_coord_offsetC = DIM3*jnrC; |
292 | j_coord_offsetD = DIM3*jnrD; |
293 | |
294 | /* load j atom coordinates */ |
295 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
296 | x+j_coord_offsetC,x+j_coord_offsetD, |
297 | &jx0,&jy0,&jz0); |
298 | |
299 | /* Calculate displacement vector */ |
300 | dx00 = _mm_sub_ps(ix0,jx0); |
301 | dy00 = _mm_sub_ps(iy0,jy0); |
302 | dz00 = _mm_sub_ps(iz0,jz0); |
303 | |
304 | /* Calculate squared distance and things based on it */ |
305 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
306 | |
307 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
308 | |
309 | /* Load parameters for j particles */ |
310 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
311 | charge+jnrC+0,charge+jnrD+0); |
312 | isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0, |
313 | invsqrta+jnrC+0,invsqrta+jnrD+0); |
314 | |
315 | /************************** |
316 | * CALCULATE INTERACTIONS * |
317 | **************************/ |
318 | |
319 | r00 = _mm_mul_ps(rsq00,rinv00); |
320 | r00 = _mm_andnot_ps(dummy_mask,r00); |
321 | |
322 | /* Compute parameters for interactions between i and j atoms */ |
323 | qq00 = _mm_mul_ps(iq0,jq0); |
324 | |
325 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
326 | isaprod = _mm_mul_ps(isai0,isaj0); |
327 | gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff))); |
328 | gbscale = _mm_mul_ps(isaprod,gbtabscale); |
329 | |
330 | /* Calculate generalized born table index - this is a separate table from the normal one, |
331 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
332 | */ |
333 | rt = _mm_mul_ps(r00,gbscale); |
334 | gbitab = _mm_cvttps_epi32(rt); |
335 | gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
336 | gbitab = _mm_slli_epi32(gbitab,2); |
337 | Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(0) & 3];})) ); |
338 | F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(1) & 3];})) ); |
339 | G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(2) & 3];})) ); |
340 | H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(3) & 3];})) ); |
341 | _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); |
342 | Heps = _mm_mul_ps(gbeps,H); |
343 | Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps))); |
344 | VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp)); |
345 | vgb = _mm_mul_ps(gbqqfactor,VV); |
346 | |
347 | FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
348 | fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale)); |
349 | dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00))); |
350 | dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp); |
351 | dvdasum = _mm_add_ps(dvdasum,dvdatmp); |
352 | /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */ |
353 | fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch; |
354 | fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch; |
355 | fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch; |
356 | fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch; |
357 | gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0))); |
358 | velec = _mm_mul_ps(qq00,rinv00); |
359 | felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00); |
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 | vgb = _mm_andnot_ps(dummy_mask,vgb); |
365 | vgbsum = _mm_add_ps(vgbsum,vgb); |
366 | |
367 | fscal = felec; |
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 59 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(vgbsum,kernel_data->energygrp_polarization+ggid); |
399 | dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0)); |
400 | gmx_mm_update_1pot_ps(dvdasum,dvda+inr); |
401 | |
402 | /* Increment number of inner iterations */ |
403 | inneriter += j_index_end - j_index_start; |
404 | |
405 | /* Outer loop uses 9 flops */ |
406 | } |
407 | |
408 | /* Increment number of outer iterations */ |
409 | outeriter += nri; |
410 | |
411 | /* Update outer/inner flops */ |
412 | |
413 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*9 + inneriter*59)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*9 + inneriter *59; |
414 | } |
415 | /* |
416 | * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sse4_1_single |
417 | * Electrostatics interaction: GeneralizedBorn |
418 | * VdW interaction: None |
419 | * Geometry: Particle-Particle |
420 | * Calculate force/pot: Force |
421 | */ |
422 | void |
423 | nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sse4_1_single |
424 | (t_nblist * gmx_restrict nlist, |
425 | rvec * gmx_restrict xx, |
426 | rvec * gmx_restrict ff, |
427 | t_forcerec * gmx_restrict fr, |
428 | t_mdatoms * gmx_restrict mdatoms, |
429 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
430 | t_nrnb * gmx_restrict nrnb) |
431 | { |
432 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
433 | * just 0 for non-waters. |
434 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
435 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
436 | */ |
437 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
438 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
439 | int jnrA,jnrB,jnrC,jnrD; |
440 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
441 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
442 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
443 | real rcutoff_scalar; |
444 | real *shiftvec,*fshift,*x,*f; |
445 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
446 | real scratch[4*DIM3]; |
447 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
448 | int vdwioffset0; |
449 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
450 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
451 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
452 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
453 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
454 | real *charge; |
455 | __m128i gbitab; |
456 | __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp; |
457 | __m128 minushalf = _mm_set1_ps(-0.5); |
458 | real *invsqrta,*dvda,*gbtab; |
459 | __m128i vfitab; |
460 | __m128i ifour = _mm_set1_epi32(4); |
461 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
462 | real *vftab; |
463 | __m128 dummy_mask,cutoff_mask; |
464 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
465 | __m128 one = _mm_set1_ps(1.0); |
466 | __m128 two = _mm_set1_ps(2.0); |
467 | x = xx[0]; |
468 | f = ff[0]; |
469 | |
470 | nri = nlist->nri; |
471 | iinr = nlist->iinr; |
472 | jindex = nlist->jindex; |
473 | jjnr = nlist->jjnr; |
474 | shiftidx = nlist->shift; |
475 | gid = nlist->gid; |
476 | shiftvec = fr->shift_vec[0]; |
477 | fshift = fr->fshift[0]; |
478 | facel = _mm_set1_ps(fr->epsfac); |
479 | charge = mdatoms->chargeA; |
480 | |
481 | invsqrta = fr->invsqrta; |
482 | dvda = fr->dvda; |
483 | gbtabscale = _mm_set1_ps(fr->gbtab.scale); |
484 | gbtab = fr->gbtab.data; |
485 | gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent)); |
486 | |
487 | /* Avoid stupid compiler warnings */ |
488 | jnrA = jnrB = jnrC = jnrD = 0; |
489 | j_coord_offsetA = 0; |
490 | j_coord_offsetB = 0; |
491 | j_coord_offsetC = 0; |
492 | j_coord_offsetD = 0; |
493 | |
494 | outeriter = 0; |
495 | inneriter = 0; |
496 | |
497 | for(iidx=0;iidx<4*DIM3;iidx++) |
498 | { |
499 | scratch[iidx] = 0.0; |
500 | } |
501 | |
502 | /* Start outer loop over neighborlists */ |
503 | for(iidx=0; iidx<nri; iidx++) |
504 | { |
505 | /* Load shift vector for this list */ |
506 | i_shift_offset = DIM3*shiftidx[iidx]; |
507 | |
508 | /* Load limits for loop over neighbors */ |
509 | j_index_start = jindex[iidx]; |
510 | j_index_end = jindex[iidx+1]; |
511 | |
512 | /* Get outer coordinate index */ |
513 | inr = iinr[iidx]; |
514 | i_coord_offset = DIM3*inr; |
515 | |
516 | /* Load i particle coords and add shift vector */ |
517 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
518 | |
519 | fix0 = _mm_setzero_ps(); |
520 | fiy0 = _mm_setzero_ps(); |
521 | fiz0 = _mm_setzero_ps(); |
522 | |
523 | /* Load parameters for i particles */ |
524 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
525 | isai0 = _mm_load1_ps(invsqrta+inr+0); |
526 | |
527 | dvdasum = _mm_setzero_ps(); |
528 | |
529 | /* Start inner kernel loop */ |
530 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
531 | { |
532 | |
533 | /* Get j neighbor index, and coordinate index */ |
534 | jnrA = jjnr[jidx]; |
535 | jnrB = jjnr[jidx+1]; |
536 | jnrC = jjnr[jidx+2]; |
537 | jnrD = jjnr[jidx+3]; |
538 | j_coord_offsetA = DIM3*jnrA; |
539 | j_coord_offsetB = DIM3*jnrB; |
540 | j_coord_offsetC = DIM3*jnrC; |
541 | j_coord_offsetD = DIM3*jnrD; |
542 | |
543 | /* load j atom coordinates */ |
544 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
545 | x+j_coord_offsetC,x+j_coord_offsetD, |
546 | &jx0,&jy0,&jz0); |
547 | |
548 | /* Calculate displacement vector */ |
549 | dx00 = _mm_sub_ps(ix0,jx0); |
550 | dy00 = _mm_sub_ps(iy0,jy0); |
551 | dz00 = _mm_sub_ps(iz0,jz0); |
552 | |
553 | /* Calculate squared distance and things based on it */ |
554 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
555 | |
556 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
557 | |
558 | /* Load parameters for j particles */ |
559 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
560 | charge+jnrC+0,charge+jnrD+0); |
561 | isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0, |
562 | invsqrta+jnrC+0,invsqrta+jnrD+0); |
563 | |
564 | /************************** |
565 | * CALCULATE INTERACTIONS * |
566 | **************************/ |
567 | |
568 | r00 = _mm_mul_ps(rsq00,rinv00); |
569 | |
570 | /* Compute parameters for interactions between i and j atoms */ |
571 | qq00 = _mm_mul_ps(iq0,jq0); |
572 | |
573 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
574 | isaprod = _mm_mul_ps(isai0,isaj0); |
575 | gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff))); |
576 | gbscale = _mm_mul_ps(isaprod,gbtabscale); |
577 | |
578 | /* Calculate generalized born table index - this is a separate table from the normal one, |
579 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
580 | */ |
581 | rt = _mm_mul_ps(r00,gbscale); |
582 | gbitab = _mm_cvttps_epi32(rt); |
583 | gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
584 | gbitab = _mm_slli_epi32(gbitab,2); |
585 | Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(0) & 3];})) ); |
586 | F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(1) & 3];})) ); |
587 | G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(2) & 3];})) ); |
588 | H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(3) & 3];})) ); |
589 | _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); |
590 | Heps = _mm_mul_ps(gbeps,H); |
591 | Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps))); |
592 | VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp)); |
593 | vgb = _mm_mul_ps(gbqqfactor,VV); |
594 | |
595 | FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
596 | fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale)); |
597 | dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00))); |
598 | dvdasum = _mm_add_ps(dvdasum,dvdatmp); |
599 | fjptrA = dvda+jnrA; |
600 | fjptrB = dvda+jnrB; |
601 | fjptrC = dvda+jnrC; |
602 | fjptrD = dvda+jnrD; |
603 | gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0))); |
604 | velec = _mm_mul_ps(qq00,rinv00); |
605 | felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00); |
606 | |
607 | fscal = felec; |
608 | |
609 | /* Calculate temporary vectorial force */ |
610 | tx = _mm_mul_ps(fscal,dx00); |
611 | ty = _mm_mul_ps(fscal,dy00); |
612 | tz = _mm_mul_ps(fscal,dz00); |
613 | |
614 | /* Update vectorial force */ |
615 | fix0 = _mm_add_ps(fix0,tx); |
616 | fiy0 = _mm_add_ps(fiy0,ty); |
617 | fiz0 = _mm_add_ps(fiz0,tz); |
618 | |
619 | fjptrA = f+j_coord_offsetA; |
620 | fjptrB = f+j_coord_offsetB; |
621 | fjptrC = f+j_coord_offsetC; |
622 | fjptrD = f+j_coord_offsetD; |
623 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
624 | |
625 | /* Inner loop uses 56 flops */ |
626 | } |
627 | |
628 | if(jidx<j_index_end) |
629 | { |
630 | |
631 | /* Get j neighbor index, and coordinate index */ |
632 | jnrlistA = jjnr[jidx]; |
633 | jnrlistB = jjnr[jidx+1]; |
634 | jnrlistC = jjnr[jidx+2]; |
635 | jnrlistD = jjnr[jidx+3]; |
636 | /* Sign of each element will be negative for non-real atoms. |
637 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
638 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
639 | */ |
640 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
641 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
642 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
643 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
644 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
645 | j_coord_offsetA = DIM3*jnrA; |
646 | j_coord_offsetB = DIM3*jnrB; |
647 | j_coord_offsetC = DIM3*jnrC; |
648 | j_coord_offsetD = DIM3*jnrD; |
649 | |
650 | /* load j atom coordinates */ |
651 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
652 | x+j_coord_offsetC,x+j_coord_offsetD, |
653 | &jx0,&jy0,&jz0); |
654 | |
655 | /* Calculate displacement vector */ |
656 | dx00 = _mm_sub_ps(ix0,jx0); |
657 | dy00 = _mm_sub_ps(iy0,jy0); |
658 | dz00 = _mm_sub_ps(iz0,jz0); |
659 | |
660 | /* Calculate squared distance and things based on it */ |
661 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
662 | |
663 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
664 | |
665 | /* Load parameters for j particles */ |
666 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
667 | charge+jnrC+0,charge+jnrD+0); |
668 | isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0, |
669 | invsqrta+jnrC+0,invsqrta+jnrD+0); |
670 | |
671 | /************************** |
672 | * CALCULATE INTERACTIONS * |
673 | **************************/ |
674 | |
675 | r00 = _mm_mul_ps(rsq00,rinv00); |
676 | r00 = _mm_andnot_ps(dummy_mask,r00); |
677 | |
678 | /* Compute parameters for interactions between i and j atoms */ |
679 | qq00 = _mm_mul_ps(iq0,jq0); |
680 | |
681 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
682 | isaprod = _mm_mul_ps(isai0,isaj0); |
683 | gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff))); |
684 | gbscale = _mm_mul_ps(isaprod,gbtabscale); |
685 | |
686 | /* Calculate generalized born table index - this is a separate table from the normal one, |
687 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
688 | */ |
689 | rt = _mm_mul_ps(r00,gbscale); |
690 | gbitab = _mm_cvttps_epi32(rt); |
691 | gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
692 | gbitab = _mm_slli_epi32(gbitab,2); |
693 | Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(0) & 3];})) ); |
694 | F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(1) & 3];})) ); |
695 | G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(2) & 3];})) ); |
696 | H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(3) & 3];})) ); |
697 | _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); |
698 | Heps = _mm_mul_ps(gbeps,H); |
699 | Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps))); |
700 | VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp)); |
701 | vgb = _mm_mul_ps(gbqqfactor,VV); |
702 | |
703 | FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
704 | fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale)); |
705 | dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00))); |
706 | dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp); |
707 | dvdasum = _mm_add_ps(dvdasum,dvdatmp); |
708 | /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */ |
709 | fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch; |
710 | fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch; |
711 | fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch; |
712 | fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch; |
713 | gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0))); |
714 | velec = _mm_mul_ps(qq00,rinv00); |
715 | felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00); |
716 | |
717 | fscal = felec; |
718 | |
719 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
720 | |
721 | /* Calculate temporary vectorial force */ |
722 | tx = _mm_mul_ps(fscal,dx00); |
723 | ty = _mm_mul_ps(fscal,dy00); |
724 | tz = _mm_mul_ps(fscal,dz00); |
725 | |
726 | /* Update vectorial force */ |
727 | fix0 = _mm_add_ps(fix0,tx); |
728 | fiy0 = _mm_add_ps(fiy0,ty); |
729 | fiz0 = _mm_add_ps(fiz0,tz); |
730 | |
731 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
732 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
733 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
734 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
735 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
736 | |
737 | /* Inner loop uses 57 flops */ |
738 | } |
739 | |
740 | /* End of innermost loop */ |
741 | |
742 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
743 | f+i_coord_offset,fshift+i_shift_offset); |
744 | |
745 | dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0)); |
746 | gmx_mm_update_1pot_ps(dvdasum,dvda+inr); |
747 | |
748 | /* Increment number of inner iterations */ |
749 | inneriter += j_index_end - j_index_start; |
750 | |
751 | /* Outer loop uses 7 flops */ |
752 | } |
753 | |
754 | /* Increment number of outer iterations */ |
755 | outeriter += nri; |
756 | |
757 | /* Update outer/inner flops */ |
758 | |
759 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*57)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*7 + inneriter* 57; |
760 | } |