File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_sse4_1_single.c |
Location: | line 489, column 22 |
Description: | Value stored to 'one_sixth' during its initialization 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_ElecEwSh_VdwLJSh_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_ElecEwSh_VdwLJSh_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 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
128 | rcutoff_scalar = fr->rcoulomb; |
129 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
130 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
131 | |
132 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
133 | rvdw = _mm_set1_ps(fr->rvdw); |
134 | |
135 | /* Avoid stupid compiler warnings */ |
136 | jnrA = jnrB = jnrC = jnrD = 0; |
137 | j_coord_offsetA = 0; |
138 | j_coord_offsetB = 0; |
139 | j_coord_offsetC = 0; |
140 | j_coord_offsetD = 0; |
141 | |
142 | outeriter = 0; |
143 | inneriter = 0; |
144 | |
145 | for(iidx=0;iidx<4*DIM3;iidx++) |
146 | { |
147 | scratch[iidx] = 0.0; |
148 | } |
149 | |
150 | /* Start outer loop over neighborlists */ |
151 | for(iidx=0; iidx<nri; iidx++) |
152 | { |
153 | /* Load shift vector for this list */ |
154 | i_shift_offset = DIM3*shiftidx[iidx]; |
155 | |
156 | /* Load limits for loop over neighbors */ |
157 | j_index_start = jindex[iidx]; |
158 | j_index_end = jindex[iidx+1]; |
159 | |
160 | /* Get outer coordinate index */ |
161 | inr = iinr[iidx]; |
162 | i_coord_offset = DIM3*inr; |
163 | |
164 | /* Load i particle coords and add shift vector */ |
165 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
166 | |
167 | fix0 = _mm_setzero_ps(); |
168 | fiy0 = _mm_setzero_ps(); |
169 | fiz0 = _mm_setzero_ps(); |
170 | |
171 | /* Load parameters for i particles */ |
172 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
173 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
174 | |
175 | /* Reset potential sums */ |
176 | velecsum = _mm_setzero_ps(); |
177 | vvdwsum = _mm_setzero_ps(); |
178 | |
179 | /* Start inner kernel loop */ |
180 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
181 | { |
182 | |
183 | /* Get j neighbor index, and coordinate index */ |
184 | jnrA = jjnr[jidx]; |
185 | jnrB = jjnr[jidx+1]; |
186 | jnrC = jjnr[jidx+2]; |
187 | jnrD = jjnr[jidx+3]; |
188 | j_coord_offsetA = DIM3*jnrA; |
189 | j_coord_offsetB = DIM3*jnrB; |
190 | j_coord_offsetC = DIM3*jnrC; |
191 | j_coord_offsetD = DIM3*jnrD; |
192 | |
193 | /* load j atom coordinates */ |
194 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
195 | x+j_coord_offsetC,x+j_coord_offsetD, |
196 | &jx0,&jy0,&jz0); |
197 | |
198 | /* Calculate displacement vector */ |
199 | dx00 = _mm_sub_ps(ix0,jx0); |
200 | dy00 = _mm_sub_ps(iy0,jy0); |
201 | dz00 = _mm_sub_ps(iz0,jz0); |
202 | |
203 | /* Calculate squared distance and things based on it */ |
204 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
205 | |
206 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
207 | |
208 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
209 | |
210 | /* Load parameters for j particles */ |
211 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
212 | charge+jnrC+0,charge+jnrD+0); |
213 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
214 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
215 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
216 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
217 | |
218 | /************************** |
219 | * CALCULATE INTERACTIONS * |
220 | **************************/ |
221 | |
222 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
223 | { |
224 | |
225 | r00 = _mm_mul_ps(rsq00,rinv00); |
226 | |
227 | /* Compute parameters for interactions between i and j atoms */ |
228 | qq00 = _mm_mul_ps(iq0,jq0); |
229 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
230 | vdwparam+vdwioffset0+vdwjidx0B, |
231 | vdwparam+vdwioffset0+vdwjidx0C, |
232 | vdwparam+vdwioffset0+vdwjidx0D, |
233 | &c6_00,&c12_00); |
234 | |
235 | /* EWALD ELECTROSTATICS */ |
236 | |
237 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
238 | ewrt = _mm_mul_ps(r00,ewtabscale); |
239 | ewitab = _mm_cvttps_epi32(ewrt); |
240 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
241 | ewitab = _mm_slli_epi32(ewitab,2); |
242 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
243 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
244 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
245 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
246 | _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); |
247 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
248 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
249 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
250 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
251 | |
252 | /* LENNARD-JONES DISPERSION/REPULSION */ |
253 | |
254 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
255 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
256 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
257 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) , |
258 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
259 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
260 | |
261 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
262 | |
263 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
264 | velec = _mm_and_ps(velec,cutoff_mask); |
265 | velecsum = _mm_add_ps(velecsum,velec); |
266 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
267 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
268 | |
269 | fscal = _mm_add_ps(felec,fvdw); |
270 | |
271 | fscal = _mm_and_ps(fscal,cutoff_mask); |
272 | |
273 | /* Calculate temporary vectorial force */ |
274 | tx = _mm_mul_ps(fscal,dx00); |
275 | ty = _mm_mul_ps(fscal,dy00); |
276 | tz = _mm_mul_ps(fscal,dz00); |
277 | |
278 | /* Update vectorial force */ |
279 | fix0 = _mm_add_ps(fix0,tx); |
280 | fiy0 = _mm_add_ps(fiy0,ty); |
281 | fiz0 = _mm_add_ps(fiz0,tz); |
282 | |
283 | fjptrA = f+j_coord_offsetA; |
284 | fjptrB = f+j_coord_offsetB; |
285 | fjptrC = f+j_coord_offsetC; |
286 | fjptrD = f+j_coord_offsetD; |
287 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
288 | |
289 | } |
290 | |
291 | /* Inner loop uses 64 flops */ |
292 | } |
293 | |
294 | if(jidx<j_index_end) |
295 | { |
296 | |
297 | /* Get j neighbor index, and coordinate index */ |
298 | jnrlistA = jjnr[jidx]; |
299 | jnrlistB = jjnr[jidx+1]; |
300 | jnrlistC = jjnr[jidx+2]; |
301 | jnrlistD = jjnr[jidx+3]; |
302 | /* Sign of each element will be negative for non-real atoms. |
303 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
304 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
305 | */ |
306 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
307 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
308 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
309 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
310 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
311 | j_coord_offsetA = DIM3*jnrA; |
312 | j_coord_offsetB = DIM3*jnrB; |
313 | j_coord_offsetC = DIM3*jnrC; |
314 | j_coord_offsetD = DIM3*jnrD; |
315 | |
316 | /* load j atom coordinates */ |
317 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
318 | x+j_coord_offsetC,x+j_coord_offsetD, |
319 | &jx0,&jy0,&jz0); |
320 | |
321 | /* Calculate displacement vector */ |
322 | dx00 = _mm_sub_ps(ix0,jx0); |
323 | dy00 = _mm_sub_ps(iy0,jy0); |
324 | dz00 = _mm_sub_ps(iz0,jz0); |
325 | |
326 | /* Calculate squared distance and things based on it */ |
327 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
328 | |
329 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
330 | |
331 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
332 | |
333 | /* Load parameters for j particles */ |
334 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
335 | charge+jnrC+0,charge+jnrD+0); |
336 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
337 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
338 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
339 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
340 | |
341 | /************************** |
342 | * CALCULATE INTERACTIONS * |
343 | **************************/ |
344 | |
345 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
346 | { |
347 | |
348 | r00 = _mm_mul_ps(rsq00,rinv00); |
349 | r00 = _mm_andnot_ps(dummy_mask,r00); |
350 | |
351 | /* Compute parameters for interactions between i and j atoms */ |
352 | qq00 = _mm_mul_ps(iq0,jq0); |
353 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
354 | vdwparam+vdwioffset0+vdwjidx0B, |
355 | vdwparam+vdwioffset0+vdwjidx0C, |
356 | vdwparam+vdwioffset0+vdwjidx0D, |
357 | &c6_00,&c12_00); |
358 | |
359 | /* EWALD ELECTROSTATICS */ |
360 | |
361 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
362 | ewrt = _mm_mul_ps(r00,ewtabscale); |
363 | ewitab = _mm_cvttps_epi32(ewrt); |
364 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
365 | ewitab = _mm_slli_epi32(ewitab,2); |
366 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
367 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
368 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
369 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
370 | _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); |
371 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
372 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
373 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
374 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
375 | |
376 | /* LENNARD-JONES DISPERSION/REPULSION */ |
377 | |
378 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
379 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
380 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
381 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) , |
382 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
383 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
384 | |
385 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
386 | |
387 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
388 | velec = _mm_and_ps(velec,cutoff_mask); |
389 | velec = _mm_andnot_ps(dummy_mask,velec); |
390 | velecsum = _mm_add_ps(velecsum,velec); |
391 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
392 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
393 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
394 | |
395 | fscal = _mm_add_ps(felec,fvdw); |
396 | |
397 | fscal = _mm_and_ps(fscal,cutoff_mask); |
398 | |
399 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
400 | |
401 | /* Calculate temporary vectorial force */ |
402 | tx = _mm_mul_ps(fscal,dx00); |
403 | ty = _mm_mul_ps(fscal,dy00); |
404 | tz = _mm_mul_ps(fscal,dz00); |
405 | |
406 | /* Update vectorial force */ |
407 | fix0 = _mm_add_ps(fix0,tx); |
408 | fiy0 = _mm_add_ps(fiy0,ty); |
409 | fiz0 = _mm_add_ps(fiz0,tz); |
410 | |
411 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
412 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
413 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
414 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
415 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
416 | |
417 | } |
418 | |
419 | /* Inner loop uses 65 flops */ |
420 | } |
421 | |
422 | /* End of innermost loop */ |
423 | |
424 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
425 | f+i_coord_offset,fshift+i_shift_offset); |
426 | |
427 | ggid = gid[iidx]; |
428 | /* Update potential energies */ |
429 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
430 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
431 | |
432 | /* Increment number of inner iterations */ |
433 | inneriter += j_index_end - j_index_start; |
434 | |
435 | /* Outer loop uses 9 flops */ |
436 | } |
437 | |
438 | /* Increment number of outer iterations */ |
439 | outeriter += nri; |
440 | |
441 | /* Update outer/inner flops */ |
442 | |
443 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*65)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*9 + inneriter *65; |
444 | } |
445 | /* |
446 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_sse4_1_single |
447 | * Electrostatics interaction: Ewald |
448 | * VdW interaction: LennardJones |
449 | * Geometry: Particle-Particle |
450 | * Calculate force/pot: Force |
451 | */ |
452 | void |
453 | nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_sse4_1_single |
454 | (t_nblist * gmx_restrict nlist, |
455 | rvec * gmx_restrict xx, |
456 | rvec * gmx_restrict ff, |
457 | t_forcerec * gmx_restrict fr, |
458 | t_mdatoms * gmx_restrict mdatoms, |
459 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
460 | t_nrnb * gmx_restrict nrnb) |
461 | { |
462 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
463 | * just 0 for non-waters. |
464 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
465 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
466 | */ |
467 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
468 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
469 | int jnrA,jnrB,jnrC,jnrD; |
470 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
471 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
472 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
473 | real rcutoff_scalar; |
474 | real *shiftvec,*fshift,*x,*f; |
475 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
476 | real scratch[4*DIM3]; |
477 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
478 | int vdwioffset0; |
479 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
480 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
481 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
482 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
483 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
484 | real *charge; |
485 | int nvdwtype; |
486 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
487 | int *vdwtype; |
488 | real *vdwparam; |
489 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
Value stored to 'one_sixth' during its initialization is never read | |
490 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
491 | __m128i ewitab; |
492 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
493 | real *ewtab; |
494 | __m128 dummy_mask,cutoff_mask; |
495 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
496 | __m128 one = _mm_set1_ps(1.0); |
497 | __m128 two = _mm_set1_ps(2.0); |
498 | x = xx[0]; |
499 | f = ff[0]; |
500 | |
501 | nri = nlist->nri; |
502 | iinr = nlist->iinr; |
503 | jindex = nlist->jindex; |
504 | jjnr = nlist->jjnr; |
505 | shiftidx = nlist->shift; |
506 | gid = nlist->gid; |
507 | shiftvec = fr->shift_vec[0]; |
508 | fshift = fr->fshift[0]; |
509 | facel = _mm_set1_ps(fr->epsfac); |
510 | charge = mdatoms->chargeA; |
511 | nvdwtype = fr->ntype; |
512 | vdwparam = fr->nbfp; |
513 | vdwtype = mdatoms->typeA; |
514 | |
515 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
516 | ewtab = fr->ic->tabq_coul_F; |
517 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
518 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
519 | |
520 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
521 | rcutoff_scalar = fr->rcoulomb; |
522 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
523 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
524 | |
525 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
526 | rvdw = _mm_set1_ps(fr->rvdw); |
527 | |
528 | /* Avoid stupid compiler warnings */ |
529 | jnrA = jnrB = jnrC = jnrD = 0; |
530 | j_coord_offsetA = 0; |
531 | j_coord_offsetB = 0; |
532 | j_coord_offsetC = 0; |
533 | j_coord_offsetD = 0; |
534 | |
535 | outeriter = 0; |
536 | inneriter = 0; |
537 | |
538 | for(iidx=0;iidx<4*DIM3;iidx++) |
539 | { |
540 | scratch[iidx] = 0.0; |
541 | } |
542 | |
543 | /* Start outer loop over neighborlists */ |
544 | for(iidx=0; iidx<nri; iidx++) |
545 | { |
546 | /* Load shift vector for this list */ |
547 | i_shift_offset = DIM3*shiftidx[iidx]; |
548 | |
549 | /* Load limits for loop over neighbors */ |
550 | j_index_start = jindex[iidx]; |
551 | j_index_end = jindex[iidx+1]; |
552 | |
553 | /* Get outer coordinate index */ |
554 | inr = iinr[iidx]; |
555 | i_coord_offset = DIM3*inr; |
556 | |
557 | /* Load i particle coords and add shift vector */ |
558 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
559 | |
560 | fix0 = _mm_setzero_ps(); |
561 | fiy0 = _mm_setzero_ps(); |
562 | fiz0 = _mm_setzero_ps(); |
563 | |
564 | /* Load parameters for i particles */ |
565 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
566 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
567 | |
568 | /* Start inner kernel loop */ |
569 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
570 | { |
571 | |
572 | /* Get j neighbor index, and coordinate index */ |
573 | jnrA = jjnr[jidx]; |
574 | jnrB = jjnr[jidx+1]; |
575 | jnrC = jjnr[jidx+2]; |
576 | jnrD = jjnr[jidx+3]; |
577 | j_coord_offsetA = DIM3*jnrA; |
578 | j_coord_offsetB = DIM3*jnrB; |
579 | j_coord_offsetC = DIM3*jnrC; |
580 | j_coord_offsetD = DIM3*jnrD; |
581 | |
582 | /* load j atom coordinates */ |
583 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
584 | x+j_coord_offsetC,x+j_coord_offsetD, |
585 | &jx0,&jy0,&jz0); |
586 | |
587 | /* Calculate displacement vector */ |
588 | dx00 = _mm_sub_ps(ix0,jx0); |
589 | dy00 = _mm_sub_ps(iy0,jy0); |
590 | dz00 = _mm_sub_ps(iz0,jz0); |
591 | |
592 | /* Calculate squared distance and things based on it */ |
593 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
594 | |
595 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
596 | |
597 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
598 | |
599 | /* Load parameters for j particles */ |
600 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
601 | charge+jnrC+0,charge+jnrD+0); |
602 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
603 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
604 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
605 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
606 | |
607 | /************************** |
608 | * CALCULATE INTERACTIONS * |
609 | **************************/ |
610 | |
611 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
612 | { |
613 | |
614 | r00 = _mm_mul_ps(rsq00,rinv00); |
615 | |
616 | /* Compute parameters for interactions between i and j atoms */ |
617 | qq00 = _mm_mul_ps(iq0,jq0); |
618 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
619 | vdwparam+vdwioffset0+vdwjidx0B, |
620 | vdwparam+vdwioffset0+vdwjidx0C, |
621 | vdwparam+vdwioffset0+vdwjidx0D, |
622 | &c6_00,&c12_00); |
623 | |
624 | /* EWALD ELECTROSTATICS */ |
625 | |
626 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
627 | ewrt = _mm_mul_ps(r00,ewtabscale); |
628 | ewitab = _mm_cvttps_epi32(ewrt); |
629 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
630 | 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];})), |
631 | 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];})), |
632 | &ewtabF,&ewtabFn); |
633 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
634 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
635 | |
636 | /* LENNARD-JONES DISPERSION/REPULSION */ |
637 | |
638 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
639 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
640 | |
641 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
642 | |
643 | fscal = _mm_add_ps(felec,fvdw); |
644 | |
645 | fscal = _mm_and_ps(fscal,cutoff_mask); |
646 | |
647 | /* Calculate temporary vectorial force */ |
648 | tx = _mm_mul_ps(fscal,dx00); |
649 | ty = _mm_mul_ps(fscal,dy00); |
650 | tz = _mm_mul_ps(fscal,dz00); |
651 | |
652 | /* Update vectorial force */ |
653 | fix0 = _mm_add_ps(fix0,tx); |
654 | fiy0 = _mm_add_ps(fiy0,ty); |
655 | fiz0 = _mm_add_ps(fiz0,tz); |
656 | |
657 | fjptrA = f+j_coord_offsetA; |
658 | fjptrB = f+j_coord_offsetB; |
659 | fjptrC = f+j_coord_offsetC; |
660 | fjptrD = f+j_coord_offsetD; |
661 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
662 | |
663 | } |
664 | |
665 | /* Inner loop uses 46 flops */ |
666 | } |
667 | |
668 | if(jidx<j_index_end) |
669 | { |
670 | |
671 | /* Get j neighbor index, and coordinate index */ |
672 | jnrlistA = jjnr[jidx]; |
673 | jnrlistB = jjnr[jidx+1]; |
674 | jnrlistC = jjnr[jidx+2]; |
675 | jnrlistD = jjnr[jidx+3]; |
676 | /* Sign of each element will be negative for non-real atoms. |
677 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
678 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
679 | */ |
680 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
681 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
682 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
683 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
684 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
685 | j_coord_offsetA = DIM3*jnrA; |
686 | j_coord_offsetB = DIM3*jnrB; |
687 | j_coord_offsetC = DIM3*jnrC; |
688 | j_coord_offsetD = DIM3*jnrD; |
689 | |
690 | /* load j atom coordinates */ |
691 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
692 | x+j_coord_offsetC,x+j_coord_offsetD, |
693 | &jx0,&jy0,&jz0); |
694 | |
695 | /* Calculate displacement vector */ |
696 | dx00 = _mm_sub_ps(ix0,jx0); |
697 | dy00 = _mm_sub_ps(iy0,jy0); |
698 | dz00 = _mm_sub_ps(iz0,jz0); |
699 | |
700 | /* Calculate squared distance and things based on it */ |
701 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
702 | |
703 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
704 | |
705 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
706 | |
707 | /* Load parameters for j particles */ |
708 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
709 | charge+jnrC+0,charge+jnrD+0); |
710 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
711 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
712 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
713 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
714 | |
715 | /************************** |
716 | * CALCULATE INTERACTIONS * |
717 | **************************/ |
718 | |
719 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
720 | { |
721 | |
722 | r00 = _mm_mul_ps(rsq00,rinv00); |
723 | r00 = _mm_andnot_ps(dummy_mask,r00); |
724 | |
725 | /* Compute parameters for interactions between i and j atoms */ |
726 | qq00 = _mm_mul_ps(iq0,jq0); |
727 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
728 | vdwparam+vdwioffset0+vdwjidx0B, |
729 | vdwparam+vdwioffset0+vdwjidx0C, |
730 | vdwparam+vdwioffset0+vdwjidx0D, |
731 | &c6_00,&c12_00); |
732 | |
733 | /* EWALD ELECTROSTATICS */ |
734 | |
735 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
736 | ewrt = _mm_mul_ps(r00,ewtabscale); |
737 | ewitab = _mm_cvttps_epi32(ewrt); |
738 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
739 | 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];})), |
740 | 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];})), |
741 | &ewtabF,&ewtabFn); |
742 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
743 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
744 | |
745 | /* LENNARD-JONES DISPERSION/REPULSION */ |
746 | |
747 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
748 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
749 | |
750 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
751 | |
752 | fscal = _mm_add_ps(felec,fvdw); |
753 | |
754 | fscal = _mm_and_ps(fscal,cutoff_mask); |
755 | |
756 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
757 | |
758 | /* Calculate temporary vectorial force */ |
759 | tx = _mm_mul_ps(fscal,dx00); |
760 | ty = _mm_mul_ps(fscal,dy00); |
761 | tz = _mm_mul_ps(fscal,dz00); |
762 | |
763 | /* Update vectorial force */ |
764 | fix0 = _mm_add_ps(fix0,tx); |
765 | fiy0 = _mm_add_ps(fiy0,ty); |
766 | fiz0 = _mm_add_ps(fiz0,tz); |
767 | |
768 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
769 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
770 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
771 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
772 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
773 | |
774 | } |
775 | |
776 | /* Inner loop uses 47 flops */ |
777 | } |
778 | |
779 | /* End of innermost loop */ |
780 | |
781 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
782 | f+i_coord_offset,fshift+i_shift_offset); |
783 | |
784 | /* Increment number of inner iterations */ |
785 | inneriter += j_index_end - j_index_start; |
786 | |
787 | /* Outer loop uses 7 flops */ |
788 | } |
789 | |
790 | /* Increment number of outer iterations */ |
791 | outeriter += nri; |
792 | |
793 | /* Update outer/inner flops */ |
794 | |
795 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*47)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*7 + inneriter *47; |
796 | } |