File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSw_VdwNone_GeomP1P1_sse4_1_single.c |
Location: | line 512, column 5 |
Description: | Value stored to 'j_coord_offsetA' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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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_ElecEwSw_VdwNone_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: None |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEwSw_VdwNone_GeomP1P1_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
88 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
89 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
90 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
91 | real *charge; |
92 | __m128i ewitab; |
93 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
94 | real *ewtab; |
95 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
96 | real rswitch_scalar,d_scalar; |
97 | __m128 dummy_mask,cutoff_mask; |
98 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
99 | __m128 one = _mm_set1_ps(1.0); |
100 | __m128 two = _mm_set1_ps(2.0); |
101 | x = xx[0]; |
102 | f = ff[0]; |
103 | |
104 | nri = nlist->nri; |
105 | iinr = nlist->iinr; |
106 | jindex = nlist->jindex; |
107 | jjnr = nlist->jjnr; |
108 | shiftidx = nlist->shift; |
109 | gid = nlist->gid; |
110 | shiftvec = fr->shift_vec[0]; |
111 | fshift = fr->fshift[0]; |
112 | facel = _mm_set1_ps(fr->epsfac); |
113 | charge = mdatoms->chargeA; |
114 | |
115 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
116 | ewtab = fr->ic->tabq_coul_FDV0; |
117 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
118 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
119 | |
120 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
121 | rcutoff_scalar = fr->rcoulomb; |
122 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
123 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
124 | |
125 | rswitch_scalar = fr->rcoulomb_switch; |
126 | rswitch = _mm_set1_ps(rswitch_scalar); |
127 | /* Setup switch parameters */ |
128 | d_scalar = rcutoff_scalar-rswitch_scalar; |
129 | d = _mm_set1_ps(d_scalar); |
130 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
131 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
132 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
133 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
134 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
135 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
136 | |
137 | /* Avoid stupid compiler warnings */ |
138 | jnrA = jnrB = jnrC = jnrD = 0; |
139 | j_coord_offsetA = 0; |
140 | j_coord_offsetB = 0; |
141 | j_coord_offsetC = 0; |
142 | j_coord_offsetD = 0; |
143 | |
144 | outeriter = 0; |
145 | inneriter = 0; |
146 | |
147 | for(iidx=0;iidx<4*DIM3;iidx++) |
148 | { |
149 | scratch[iidx] = 0.0; |
150 | } |
151 | |
152 | /* Start outer loop over neighborlists */ |
153 | for(iidx=0; iidx<nri; iidx++) |
154 | { |
155 | /* Load shift vector for this list */ |
156 | i_shift_offset = DIM3*shiftidx[iidx]; |
157 | |
158 | /* Load limits for loop over neighbors */ |
159 | j_index_start = jindex[iidx]; |
160 | j_index_end = jindex[iidx+1]; |
161 | |
162 | /* Get outer coordinate index */ |
163 | inr = iinr[iidx]; |
164 | i_coord_offset = DIM3*inr; |
165 | |
166 | /* Load i particle coords and add shift vector */ |
167 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
168 | |
169 | fix0 = _mm_setzero_ps(); |
170 | fiy0 = _mm_setzero_ps(); |
171 | fiz0 = _mm_setzero_ps(); |
172 | |
173 | /* Load parameters for i particles */ |
174 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
175 | |
176 | /* Reset potential sums */ |
177 | velecsum = _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 | |
214 | /************************** |
215 | * CALCULATE INTERACTIONS * |
216 | **************************/ |
217 | |
218 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
219 | { |
220 | |
221 | r00 = _mm_mul_ps(rsq00,rinv00); |
222 | |
223 | /* Compute parameters for interactions between i and j atoms */ |
224 | qq00 = _mm_mul_ps(iq0,jq0); |
225 | |
226 | /* EWALD ELECTROSTATICS */ |
227 | |
228 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
229 | ewrt = _mm_mul_ps(r00,ewtabscale); |
230 | ewitab = _mm_cvttps_epi32(ewrt); |
231 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
232 | ewitab = _mm_slli_epi32(ewitab,2); |
233 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
234 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
235 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
236 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
237 | _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); |
238 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
239 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
240 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
241 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
242 | |
243 | d = _mm_sub_ps(r00,rswitch); |
244 | d = _mm_max_ps(d,_mm_setzero_ps()); |
245 | d2 = _mm_mul_ps(d,d); |
246 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
247 | |
248 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
249 | |
250 | /* Evaluate switch function */ |
251 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
252 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
253 | velec = _mm_mul_ps(velec,sw); |
254 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
255 | |
256 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
257 | velec = _mm_and_ps(velec,cutoff_mask); |
258 | velecsum = _mm_add_ps(velecsum,velec); |
259 | |
260 | fscal = felec; |
261 | |
262 | fscal = _mm_and_ps(fscal,cutoff_mask); |
263 | |
264 | /* Calculate temporary vectorial force */ |
265 | tx = _mm_mul_ps(fscal,dx00); |
266 | ty = _mm_mul_ps(fscal,dy00); |
267 | tz = _mm_mul_ps(fscal,dz00); |
268 | |
269 | /* Update vectorial force */ |
270 | fix0 = _mm_add_ps(fix0,tx); |
271 | fiy0 = _mm_add_ps(fiy0,ty); |
272 | fiz0 = _mm_add_ps(fiz0,tz); |
273 | |
274 | fjptrA = f+j_coord_offsetA; |
275 | fjptrB = f+j_coord_offsetB; |
276 | fjptrC = f+j_coord_offsetC; |
277 | fjptrD = f+j_coord_offsetD; |
278 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
279 | |
280 | } |
281 | |
282 | /* Inner loop uses 65 flops */ |
283 | } |
284 | |
285 | if(jidx<j_index_end) |
286 | { |
287 | |
288 | /* Get j neighbor index, and coordinate index */ |
289 | jnrlistA = jjnr[jidx]; |
290 | jnrlistB = jjnr[jidx+1]; |
291 | jnrlistC = jjnr[jidx+2]; |
292 | jnrlistD = jjnr[jidx+3]; |
293 | /* Sign of each element will be negative for non-real atoms. |
294 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
295 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
296 | */ |
297 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
298 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
299 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
300 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
301 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
302 | j_coord_offsetA = DIM3*jnrA; |
303 | j_coord_offsetB = DIM3*jnrB; |
304 | j_coord_offsetC = DIM3*jnrC; |
305 | j_coord_offsetD = DIM3*jnrD; |
306 | |
307 | /* load j atom coordinates */ |
308 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
309 | x+j_coord_offsetC,x+j_coord_offsetD, |
310 | &jx0,&jy0,&jz0); |
311 | |
312 | /* Calculate displacement vector */ |
313 | dx00 = _mm_sub_ps(ix0,jx0); |
314 | dy00 = _mm_sub_ps(iy0,jy0); |
315 | dz00 = _mm_sub_ps(iz0,jz0); |
316 | |
317 | /* Calculate squared distance and things based on it */ |
318 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
319 | |
320 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
321 | |
322 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
323 | |
324 | /* Load parameters for j particles */ |
325 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
326 | charge+jnrC+0,charge+jnrD+0); |
327 | |
328 | /************************** |
329 | * CALCULATE INTERACTIONS * |
330 | **************************/ |
331 | |
332 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
333 | { |
334 | |
335 | r00 = _mm_mul_ps(rsq00,rinv00); |
336 | r00 = _mm_andnot_ps(dummy_mask,r00); |
337 | |
338 | /* Compute parameters for interactions between i and j atoms */ |
339 | qq00 = _mm_mul_ps(iq0,jq0); |
340 | |
341 | /* EWALD ELECTROSTATICS */ |
342 | |
343 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
344 | ewrt = _mm_mul_ps(r00,ewtabscale); |
345 | ewitab = _mm_cvttps_epi32(ewrt); |
346 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
347 | ewitab = _mm_slli_epi32(ewitab,2); |
348 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
349 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
350 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
351 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
352 | _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); |
353 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
354 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
355 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
356 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
357 | |
358 | d = _mm_sub_ps(r00,rswitch); |
359 | d = _mm_max_ps(d,_mm_setzero_ps()); |
360 | d2 = _mm_mul_ps(d,d); |
361 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
362 | |
363 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
364 | |
365 | /* Evaluate switch function */ |
366 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
367 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
368 | velec = _mm_mul_ps(velec,sw); |
369 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
370 | |
371 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
372 | velec = _mm_and_ps(velec,cutoff_mask); |
373 | velec = _mm_andnot_ps(dummy_mask,velec); |
374 | velecsum = _mm_add_ps(velecsum,velec); |
375 | |
376 | fscal = felec; |
377 | |
378 | fscal = _mm_and_ps(fscal,cutoff_mask); |
379 | |
380 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
381 | |
382 | /* Calculate temporary vectorial force */ |
383 | tx = _mm_mul_ps(fscal,dx00); |
384 | ty = _mm_mul_ps(fscal,dy00); |
385 | tz = _mm_mul_ps(fscal,dz00); |
386 | |
387 | /* Update vectorial force */ |
388 | fix0 = _mm_add_ps(fix0,tx); |
389 | fiy0 = _mm_add_ps(fiy0,ty); |
390 | fiz0 = _mm_add_ps(fiz0,tz); |
391 | |
392 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
393 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
394 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
395 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
396 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
397 | |
398 | } |
399 | |
400 | /* Inner loop uses 66 flops */ |
401 | } |
402 | |
403 | /* End of innermost loop */ |
404 | |
405 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
406 | f+i_coord_offset,fshift+i_shift_offset); |
407 | |
408 | ggid = gid[iidx]; |
409 | /* Update potential energies */ |
410 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
411 | |
412 | /* Increment number of inner iterations */ |
413 | inneriter += j_index_end - j_index_start; |
414 | |
415 | /* Outer loop uses 8 flops */ |
416 | } |
417 | |
418 | /* Increment number of outer iterations */ |
419 | outeriter += nri; |
420 | |
421 | /* Update outer/inner flops */ |
422 | |
423 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*66)(nrnb)->n[eNR_NBKERNEL_ELEC_VF] += outeriter*8 + inneriter *66; |
424 | } |
425 | /* |
426 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_sse4_1_single |
427 | * Electrostatics interaction: Ewald |
428 | * VdW interaction: None |
429 | * Geometry: Particle-Particle |
430 | * Calculate force/pot: Force |
431 | */ |
432 | void |
433 | nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_sse4_1_single |
434 | (t_nblist * gmx_restrict nlist, |
435 | rvec * gmx_restrict xx, |
436 | rvec * gmx_restrict ff, |
437 | t_forcerec * gmx_restrict fr, |
438 | t_mdatoms * gmx_restrict mdatoms, |
439 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
440 | t_nrnb * gmx_restrict nrnb) |
441 | { |
442 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
443 | * just 0 for non-waters. |
444 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
445 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
446 | */ |
447 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
448 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
449 | int jnrA,jnrB,jnrC,jnrD; |
450 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
451 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
452 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
453 | real rcutoff_scalar; |
454 | real *shiftvec,*fshift,*x,*f; |
455 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
456 | real scratch[4*DIM3]; |
457 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
458 | int vdwioffset0; |
459 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
460 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
461 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
462 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
463 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
464 | real *charge; |
465 | __m128i ewitab; |
466 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
467 | real *ewtab; |
468 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
469 | real rswitch_scalar,d_scalar; |
470 | __m128 dummy_mask,cutoff_mask; |
471 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
472 | __m128 one = _mm_set1_ps(1.0); |
473 | __m128 two = _mm_set1_ps(2.0); |
474 | x = xx[0]; |
475 | f = ff[0]; |
476 | |
477 | nri = nlist->nri; |
478 | iinr = nlist->iinr; |
479 | jindex = nlist->jindex; |
480 | jjnr = nlist->jjnr; |
481 | shiftidx = nlist->shift; |
482 | gid = nlist->gid; |
483 | shiftvec = fr->shift_vec[0]; |
484 | fshift = fr->fshift[0]; |
485 | facel = _mm_set1_ps(fr->epsfac); |
486 | charge = mdatoms->chargeA; |
487 | |
488 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
489 | ewtab = fr->ic->tabq_coul_FDV0; |
490 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
491 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
492 | |
493 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
494 | rcutoff_scalar = fr->rcoulomb; |
495 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
496 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
497 | |
498 | rswitch_scalar = fr->rcoulomb_switch; |
499 | rswitch = _mm_set1_ps(rswitch_scalar); |
500 | /* Setup switch parameters */ |
501 | d_scalar = rcutoff_scalar-rswitch_scalar; |
502 | d = _mm_set1_ps(d_scalar); |
503 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
504 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
505 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
506 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
507 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
508 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
509 | |
510 | /* Avoid stupid compiler warnings */ |
511 | jnrA = jnrB = jnrC = jnrD = 0; |
512 | j_coord_offsetA = 0; |
Value stored to 'j_coord_offsetA' is never read | |
513 | j_coord_offsetB = 0; |
514 | j_coord_offsetC = 0; |
515 | j_coord_offsetD = 0; |
516 | |
517 | outeriter = 0; |
518 | inneriter = 0; |
519 | |
520 | for(iidx=0;iidx<4*DIM3;iidx++) |
521 | { |
522 | scratch[iidx] = 0.0; |
523 | } |
524 | |
525 | /* Start outer loop over neighborlists */ |
526 | for(iidx=0; iidx<nri; iidx++) |
527 | { |
528 | /* Load shift vector for this list */ |
529 | i_shift_offset = DIM3*shiftidx[iidx]; |
530 | |
531 | /* Load limits for loop over neighbors */ |
532 | j_index_start = jindex[iidx]; |
533 | j_index_end = jindex[iidx+1]; |
534 | |
535 | /* Get outer coordinate index */ |
536 | inr = iinr[iidx]; |
537 | i_coord_offset = DIM3*inr; |
538 | |
539 | /* Load i particle coords and add shift vector */ |
540 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
541 | |
542 | fix0 = _mm_setzero_ps(); |
543 | fiy0 = _mm_setzero_ps(); |
544 | fiz0 = _mm_setzero_ps(); |
545 | |
546 | /* Load parameters for i particles */ |
547 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
548 | |
549 | /* Start inner kernel loop */ |
550 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
551 | { |
552 | |
553 | /* Get j neighbor index, and coordinate index */ |
554 | jnrA = jjnr[jidx]; |
555 | jnrB = jjnr[jidx+1]; |
556 | jnrC = jjnr[jidx+2]; |
557 | jnrD = jjnr[jidx+3]; |
558 | j_coord_offsetA = DIM3*jnrA; |
559 | j_coord_offsetB = DIM3*jnrB; |
560 | j_coord_offsetC = DIM3*jnrC; |
561 | j_coord_offsetD = DIM3*jnrD; |
562 | |
563 | /* load j atom coordinates */ |
564 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
565 | x+j_coord_offsetC,x+j_coord_offsetD, |
566 | &jx0,&jy0,&jz0); |
567 | |
568 | /* Calculate displacement vector */ |
569 | dx00 = _mm_sub_ps(ix0,jx0); |
570 | dy00 = _mm_sub_ps(iy0,jy0); |
571 | dz00 = _mm_sub_ps(iz0,jz0); |
572 | |
573 | /* Calculate squared distance and things based on it */ |
574 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
575 | |
576 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
577 | |
578 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
579 | |
580 | /* Load parameters for j particles */ |
581 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
582 | charge+jnrC+0,charge+jnrD+0); |
583 | |
584 | /************************** |
585 | * CALCULATE INTERACTIONS * |
586 | **************************/ |
587 | |
588 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
589 | { |
590 | |
591 | r00 = _mm_mul_ps(rsq00,rinv00); |
592 | |
593 | /* Compute parameters for interactions between i and j atoms */ |
594 | qq00 = _mm_mul_ps(iq0,jq0); |
595 | |
596 | /* EWALD ELECTROSTATICS */ |
597 | |
598 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
599 | ewrt = _mm_mul_ps(r00,ewtabscale); |
600 | ewitab = _mm_cvttps_epi32(ewrt); |
601 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
602 | ewitab = _mm_slli_epi32(ewitab,2); |
603 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
604 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
605 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
606 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
607 | _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); |
608 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
609 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
610 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
611 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
612 | |
613 | d = _mm_sub_ps(r00,rswitch); |
614 | d = _mm_max_ps(d,_mm_setzero_ps()); |
615 | d2 = _mm_mul_ps(d,d); |
616 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
617 | |
618 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
619 | |
620 | /* Evaluate switch function */ |
621 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
622 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
623 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
624 | |
625 | fscal = felec; |
626 | |
627 | fscal = _mm_and_ps(fscal,cutoff_mask); |
628 | |
629 | /* Calculate temporary vectorial force */ |
630 | tx = _mm_mul_ps(fscal,dx00); |
631 | ty = _mm_mul_ps(fscal,dy00); |
632 | tz = _mm_mul_ps(fscal,dz00); |
633 | |
634 | /* Update vectorial force */ |
635 | fix0 = _mm_add_ps(fix0,tx); |
636 | fiy0 = _mm_add_ps(fiy0,ty); |
637 | fiz0 = _mm_add_ps(fiz0,tz); |
638 | |
639 | fjptrA = f+j_coord_offsetA; |
640 | fjptrB = f+j_coord_offsetB; |
641 | fjptrC = f+j_coord_offsetC; |
642 | fjptrD = f+j_coord_offsetD; |
643 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
644 | |
645 | } |
646 | |
647 | /* Inner loop uses 62 flops */ |
648 | } |
649 | |
650 | if(jidx<j_index_end) |
651 | { |
652 | |
653 | /* Get j neighbor index, and coordinate index */ |
654 | jnrlistA = jjnr[jidx]; |
655 | jnrlistB = jjnr[jidx+1]; |
656 | jnrlistC = jjnr[jidx+2]; |
657 | jnrlistD = jjnr[jidx+3]; |
658 | /* Sign of each element will be negative for non-real atoms. |
659 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
660 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
661 | */ |
662 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
663 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
664 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
665 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
666 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
667 | j_coord_offsetA = DIM3*jnrA; |
668 | j_coord_offsetB = DIM3*jnrB; |
669 | j_coord_offsetC = DIM3*jnrC; |
670 | j_coord_offsetD = DIM3*jnrD; |
671 | |
672 | /* load j atom coordinates */ |
673 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
674 | x+j_coord_offsetC,x+j_coord_offsetD, |
675 | &jx0,&jy0,&jz0); |
676 | |
677 | /* Calculate displacement vector */ |
678 | dx00 = _mm_sub_ps(ix0,jx0); |
679 | dy00 = _mm_sub_ps(iy0,jy0); |
680 | dz00 = _mm_sub_ps(iz0,jz0); |
681 | |
682 | /* Calculate squared distance and things based on it */ |
683 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
684 | |
685 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
686 | |
687 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
688 | |
689 | /* Load parameters for j particles */ |
690 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
691 | charge+jnrC+0,charge+jnrD+0); |
692 | |
693 | /************************** |
694 | * CALCULATE INTERACTIONS * |
695 | **************************/ |
696 | |
697 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
698 | { |
699 | |
700 | r00 = _mm_mul_ps(rsq00,rinv00); |
701 | r00 = _mm_andnot_ps(dummy_mask,r00); |
702 | |
703 | /* Compute parameters for interactions between i and j atoms */ |
704 | qq00 = _mm_mul_ps(iq0,jq0); |
705 | |
706 | /* EWALD ELECTROSTATICS */ |
707 | |
708 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
709 | ewrt = _mm_mul_ps(r00,ewtabscale); |
710 | ewitab = _mm_cvttps_epi32(ewrt); |
711 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
712 | ewitab = _mm_slli_epi32(ewitab,2); |
713 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
714 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
715 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
716 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
717 | _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); |
718 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
719 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
720 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
721 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
722 | |
723 | d = _mm_sub_ps(r00,rswitch); |
724 | d = _mm_max_ps(d,_mm_setzero_ps()); |
725 | d2 = _mm_mul_ps(d,d); |
726 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
727 | |
728 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
729 | |
730 | /* Evaluate switch function */ |
731 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
732 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
733 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
734 | |
735 | fscal = felec; |
736 | |
737 | fscal = _mm_and_ps(fscal,cutoff_mask); |
738 | |
739 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
740 | |
741 | /* Calculate temporary vectorial force */ |
742 | tx = _mm_mul_ps(fscal,dx00); |
743 | ty = _mm_mul_ps(fscal,dy00); |
744 | tz = _mm_mul_ps(fscal,dz00); |
745 | |
746 | /* Update vectorial force */ |
747 | fix0 = _mm_add_ps(fix0,tx); |
748 | fiy0 = _mm_add_ps(fiy0,ty); |
749 | fiz0 = _mm_add_ps(fiz0,tz); |
750 | |
751 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
752 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
753 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
754 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
755 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
756 | |
757 | } |
758 | |
759 | /* Inner loop uses 63 flops */ |
760 | } |
761 | |
762 | /* End of innermost loop */ |
763 | |
764 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
765 | f+i_coord_offset,fshift+i_shift_offset); |
766 | |
767 | /* Increment number of inner iterations */ |
768 | inneriter += j_index_end - j_index_start; |
769 | |
770 | /* Outer loop uses 7 flops */ |
771 | } |
772 | |
773 | /* Increment number of outer iterations */ |
774 | outeriter += nri; |
775 | |
776 | /* Update outer/inner flops */ |
777 | |
778 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*63)(nrnb)->n[eNR_NBKERNEL_ELEC_F] += outeriter*7 + inneriter* 63; |
779 | } |