File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwNone_GeomW3P1_sse4_1_single.c |
Location: | line 102, column 22 |
Description: | Value stored to 'signbit' 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_ElecEw_VdwNone_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: None |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEw_VdwNone_GeomW3P1_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 vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
94 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
95 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
96 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
97 | real *charge; |
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) ); |
Value stored to 'signbit' during its initialization is never read | |
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 | |
119 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
120 | ewtab = fr->ic->tabq_coul_FDV0; |
121 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
122 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
123 | |
124 | /* Setup water-specific parameters */ |
125 | inr = nlist->iinr[0]; |
126 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
127 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
128 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
129 | |
130 | /* Avoid stupid compiler warnings */ |
131 | jnrA = jnrB = jnrC = jnrD = 0; |
132 | j_coord_offsetA = 0; |
133 | j_coord_offsetB = 0; |
134 | j_coord_offsetC = 0; |
135 | j_coord_offsetD = 0; |
136 | |
137 | outeriter = 0; |
138 | inneriter = 0; |
139 | |
140 | for(iidx=0;iidx<4*DIM3;iidx++) |
141 | { |
142 | scratch[iidx] = 0.0; |
143 | } |
144 | |
145 | /* Start outer loop over neighborlists */ |
146 | for(iidx=0; iidx<nri; iidx++) |
147 | { |
148 | /* Load shift vector for this list */ |
149 | i_shift_offset = DIM3*shiftidx[iidx]; |
150 | |
151 | /* Load limits for loop over neighbors */ |
152 | j_index_start = jindex[iidx]; |
153 | j_index_end = jindex[iidx+1]; |
154 | |
155 | /* Get outer coordinate index */ |
156 | inr = iinr[iidx]; |
157 | i_coord_offset = DIM3*inr; |
158 | |
159 | /* Load i particle coords and add shift vector */ |
160 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
161 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
162 | |
163 | fix0 = _mm_setzero_ps(); |
164 | fiy0 = _mm_setzero_ps(); |
165 | fiz0 = _mm_setzero_ps(); |
166 | fix1 = _mm_setzero_ps(); |
167 | fiy1 = _mm_setzero_ps(); |
168 | fiz1 = _mm_setzero_ps(); |
169 | fix2 = _mm_setzero_ps(); |
170 | fiy2 = _mm_setzero_ps(); |
171 | fiz2 = _mm_setzero_ps(); |
172 | |
173 | /* Reset potential sums */ |
174 | velecsum = _mm_setzero_ps(); |
175 | |
176 | /* Start inner kernel loop */ |
177 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
178 | { |
179 | |
180 | /* Get j neighbor index, and coordinate index */ |
181 | jnrA = jjnr[jidx]; |
182 | jnrB = jjnr[jidx+1]; |
183 | jnrC = jjnr[jidx+2]; |
184 | jnrD = jjnr[jidx+3]; |
185 | j_coord_offsetA = DIM3*jnrA; |
186 | j_coord_offsetB = DIM3*jnrB; |
187 | j_coord_offsetC = DIM3*jnrC; |
188 | j_coord_offsetD = DIM3*jnrD; |
189 | |
190 | /* load j atom coordinates */ |
191 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
192 | x+j_coord_offsetC,x+j_coord_offsetD, |
193 | &jx0,&jy0,&jz0); |
194 | |
195 | /* Calculate displacement vector */ |
196 | dx00 = _mm_sub_ps(ix0,jx0); |
197 | dy00 = _mm_sub_ps(iy0,jy0); |
198 | dz00 = _mm_sub_ps(iz0,jz0); |
199 | dx10 = _mm_sub_ps(ix1,jx0); |
200 | dy10 = _mm_sub_ps(iy1,jy0); |
201 | dz10 = _mm_sub_ps(iz1,jz0); |
202 | dx20 = _mm_sub_ps(ix2,jx0); |
203 | dy20 = _mm_sub_ps(iy2,jy0); |
204 | dz20 = _mm_sub_ps(iz2,jz0); |
205 | |
206 | /* Calculate squared distance and things based on it */ |
207 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
208 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
209 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
210 | |
211 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
212 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
213 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
214 | |
215 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
216 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
217 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
218 | |
219 | /* Load parameters for j particles */ |
220 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
221 | charge+jnrC+0,charge+jnrD+0); |
222 | |
223 | fjx0 = _mm_setzero_ps(); |
224 | fjy0 = _mm_setzero_ps(); |
225 | fjz0 = _mm_setzero_ps(); |
226 | |
227 | /************************** |
228 | * CALCULATE INTERACTIONS * |
229 | **************************/ |
230 | |
231 | r00 = _mm_mul_ps(rsq00,rinv00); |
232 | |
233 | /* Compute parameters for interactions between i and j atoms */ |
234 | qq00 = _mm_mul_ps(iq0,jq0); |
235 | |
236 | /* EWALD ELECTROSTATICS */ |
237 | |
238 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
239 | ewrt = _mm_mul_ps(r00,ewtabscale); |
240 | ewitab = _mm_cvttps_epi32(ewrt); |
241 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
242 | ewitab = _mm_slli_epi32(ewitab,2); |
243 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
244 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
245 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
246 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
247 | _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); |
248 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
249 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
250 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
251 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
252 | |
253 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
254 | velecsum = _mm_add_ps(velecsum,velec); |
255 | |
256 | fscal = felec; |
257 | |
258 | /* Calculate temporary vectorial force */ |
259 | tx = _mm_mul_ps(fscal,dx00); |
260 | ty = _mm_mul_ps(fscal,dy00); |
261 | tz = _mm_mul_ps(fscal,dz00); |
262 | |
263 | /* Update vectorial force */ |
264 | fix0 = _mm_add_ps(fix0,tx); |
265 | fiy0 = _mm_add_ps(fiy0,ty); |
266 | fiz0 = _mm_add_ps(fiz0,tz); |
267 | |
268 | fjx0 = _mm_add_ps(fjx0,tx); |
269 | fjy0 = _mm_add_ps(fjy0,ty); |
270 | fjz0 = _mm_add_ps(fjz0,tz); |
271 | |
272 | /************************** |
273 | * CALCULATE INTERACTIONS * |
274 | **************************/ |
275 | |
276 | r10 = _mm_mul_ps(rsq10,rinv10); |
277 | |
278 | /* Compute parameters for interactions between i and j atoms */ |
279 | qq10 = _mm_mul_ps(iq1,jq0); |
280 | |
281 | /* EWALD ELECTROSTATICS */ |
282 | |
283 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
284 | ewrt = _mm_mul_ps(r10,ewtabscale); |
285 | ewitab = _mm_cvttps_epi32(ewrt); |
286 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
287 | ewitab = _mm_slli_epi32(ewitab,2); |
288 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
289 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
290 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
291 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
292 | _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); |
293 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
294 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
295 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
296 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
297 | |
298 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
299 | velecsum = _mm_add_ps(velecsum,velec); |
300 | |
301 | fscal = felec; |
302 | |
303 | /* Calculate temporary vectorial force */ |
304 | tx = _mm_mul_ps(fscal,dx10); |
305 | ty = _mm_mul_ps(fscal,dy10); |
306 | tz = _mm_mul_ps(fscal,dz10); |
307 | |
308 | /* Update vectorial force */ |
309 | fix1 = _mm_add_ps(fix1,tx); |
310 | fiy1 = _mm_add_ps(fiy1,ty); |
311 | fiz1 = _mm_add_ps(fiz1,tz); |
312 | |
313 | fjx0 = _mm_add_ps(fjx0,tx); |
314 | fjy0 = _mm_add_ps(fjy0,ty); |
315 | fjz0 = _mm_add_ps(fjz0,tz); |
316 | |
317 | /************************** |
318 | * CALCULATE INTERACTIONS * |
319 | **************************/ |
320 | |
321 | r20 = _mm_mul_ps(rsq20,rinv20); |
322 | |
323 | /* Compute parameters for interactions between i and j atoms */ |
324 | qq20 = _mm_mul_ps(iq2,jq0); |
325 | |
326 | /* EWALD ELECTROSTATICS */ |
327 | |
328 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
329 | ewrt = _mm_mul_ps(r20,ewtabscale); |
330 | ewitab = _mm_cvttps_epi32(ewrt); |
331 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
332 | ewitab = _mm_slli_epi32(ewitab,2); |
333 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
334 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
335 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
336 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
337 | _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); |
338 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
339 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
340 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
341 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
342 | |
343 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
344 | velecsum = _mm_add_ps(velecsum,velec); |
345 | |
346 | fscal = felec; |
347 | |
348 | /* Calculate temporary vectorial force */ |
349 | tx = _mm_mul_ps(fscal,dx20); |
350 | ty = _mm_mul_ps(fscal,dy20); |
351 | tz = _mm_mul_ps(fscal,dz20); |
352 | |
353 | /* Update vectorial force */ |
354 | fix2 = _mm_add_ps(fix2,tx); |
355 | fiy2 = _mm_add_ps(fiy2,ty); |
356 | fiz2 = _mm_add_ps(fiz2,tz); |
357 | |
358 | fjx0 = _mm_add_ps(fjx0,tx); |
359 | fjy0 = _mm_add_ps(fjy0,ty); |
360 | fjz0 = _mm_add_ps(fjz0,tz); |
361 | |
362 | fjptrA = f+j_coord_offsetA; |
363 | fjptrB = f+j_coord_offsetB; |
364 | fjptrC = f+j_coord_offsetC; |
365 | fjptrD = f+j_coord_offsetD; |
366 | |
367 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
368 | |
369 | /* Inner loop uses 123 flops */ |
370 | } |
371 | |
372 | if(jidx<j_index_end) |
373 | { |
374 | |
375 | /* Get j neighbor index, and coordinate index */ |
376 | jnrlistA = jjnr[jidx]; |
377 | jnrlistB = jjnr[jidx+1]; |
378 | jnrlistC = jjnr[jidx+2]; |
379 | jnrlistD = jjnr[jidx+3]; |
380 | /* Sign of each element will be negative for non-real atoms. |
381 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
382 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
383 | */ |
384 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
385 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
386 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
387 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
388 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
389 | j_coord_offsetA = DIM3*jnrA; |
390 | j_coord_offsetB = DIM3*jnrB; |
391 | j_coord_offsetC = DIM3*jnrC; |
392 | j_coord_offsetD = DIM3*jnrD; |
393 | |
394 | /* load j atom coordinates */ |
395 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
396 | x+j_coord_offsetC,x+j_coord_offsetD, |
397 | &jx0,&jy0,&jz0); |
398 | |
399 | /* Calculate displacement vector */ |
400 | dx00 = _mm_sub_ps(ix0,jx0); |
401 | dy00 = _mm_sub_ps(iy0,jy0); |
402 | dz00 = _mm_sub_ps(iz0,jz0); |
403 | dx10 = _mm_sub_ps(ix1,jx0); |
404 | dy10 = _mm_sub_ps(iy1,jy0); |
405 | dz10 = _mm_sub_ps(iz1,jz0); |
406 | dx20 = _mm_sub_ps(ix2,jx0); |
407 | dy20 = _mm_sub_ps(iy2,jy0); |
408 | dz20 = _mm_sub_ps(iz2,jz0); |
409 | |
410 | /* Calculate squared distance and things based on it */ |
411 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
412 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
413 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
414 | |
415 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
416 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
417 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
418 | |
419 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
420 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
421 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
422 | |
423 | /* Load parameters for j particles */ |
424 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
425 | charge+jnrC+0,charge+jnrD+0); |
426 | |
427 | fjx0 = _mm_setzero_ps(); |
428 | fjy0 = _mm_setzero_ps(); |
429 | fjz0 = _mm_setzero_ps(); |
430 | |
431 | /************************** |
432 | * CALCULATE INTERACTIONS * |
433 | **************************/ |
434 | |
435 | r00 = _mm_mul_ps(rsq00,rinv00); |
436 | r00 = _mm_andnot_ps(dummy_mask,r00); |
437 | |
438 | /* Compute parameters for interactions between i and j atoms */ |
439 | qq00 = _mm_mul_ps(iq0,jq0); |
440 | |
441 | /* EWALD ELECTROSTATICS */ |
442 | |
443 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
444 | ewrt = _mm_mul_ps(r00,ewtabscale); |
445 | ewitab = _mm_cvttps_epi32(ewrt); |
446 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
447 | ewitab = _mm_slli_epi32(ewitab,2); |
448 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
449 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
450 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
451 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
452 | _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); |
453 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
454 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
455 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
456 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
457 | |
458 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
459 | velec = _mm_andnot_ps(dummy_mask,velec); |
460 | velecsum = _mm_add_ps(velecsum,velec); |
461 | |
462 | fscal = felec; |
463 | |
464 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
465 | |
466 | /* Calculate temporary vectorial force */ |
467 | tx = _mm_mul_ps(fscal,dx00); |
468 | ty = _mm_mul_ps(fscal,dy00); |
469 | tz = _mm_mul_ps(fscal,dz00); |
470 | |
471 | /* Update vectorial force */ |
472 | fix0 = _mm_add_ps(fix0,tx); |
473 | fiy0 = _mm_add_ps(fiy0,ty); |
474 | fiz0 = _mm_add_ps(fiz0,tz); |
475 | |
476 | fjx0 = _mm_add_ps(fjx0,tx); |
477 | fjy0 = _mm_add_ps(fjy0,ty); |
478 | fjz0 = _mm_add_ps(fjz0,tz); |
479 | |
480 | /************************** |
481 | * CALCULATE INTERACTIONS * |
482 | **************************/ |
483 | |
484 | r10 = _mm_mul_ps(rsq10,rinv10); |
485 | r10 = _mm_andnot_ps(dummy_mask,r10); |
486 | |
487 | /* Compute parameters for interactions between i and j atoms */ |
488 | qq10 = _mm_mul_ps(iq1,jq0); |
489 | |
490 | /* EWALD ELECTROSTATICS */ |
491 | |
492 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
493 | ewrt = _mm_mul_ps(r10,ewtabscale); |
494 | ewitab = _mm_cvttps_epi32(ewrt); |
495 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
496 | ewitab = _mm_slli_epi32(ewitab,2); |
497 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
498 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
499 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
500 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
501 | _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); |
502 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
503 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
504 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
505 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
506 | |
507 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
508 | velec = _mm_andnot_ps(dummy_mask,velec); |
509 | velecsum = _mm_add_ps(velecsum,velec); |
510 | |
511 | fscal = felec; |
512 | |
513 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
514 | |
515 | /* Calculate temporary vectorial force */ |
516 | tx = _mm_mul_ps(fscal,dx10); |
517 | ty = _mm_mul_ps(fscal,dy10); |
518 | tz = _mm_mul_ps(fscal,dz10); |
519 | |
520 | /* Update vectorial force */ |
521 | fix1 = _mm_add_ps(fix1,tx); |
522 | fiy1 = _mm_add_ps(fiy1,ty); |
523 | fiz1 = _mm_add_ps(fiz1,tz); |
524 | |
525 | fjx0 = _mm_add_ps(fjx0,tx); |
526 | fjy0 = _mm_add_ps(fjy0,ty); |
527 | fjz0 = _mm_add_ps(fjz0,tz); |
528 | |
529 | /************************** |
530 | * CALCULATE INTERACTIONS * |
531 | **************************/ |
532 | |
533 | r20 = _mm_mul_ps(rsq20,rinv20); |
534 | r20 = _mm_andnot_ps(dummy_mask,r20); |
535 | |
536 | /* Compute parameters for interactions between i and j atoms */ |
537 | qq20 = _mm_mul_ps(iq2,jq0); |
538 | |
539 | /* EWALD ELECTROSTATICS */ |
540 | |
541 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
542 | ewrt = _mm_mul_ps(r20,ewtabscale); |
543 | ewitab = _mm_cvttps_epi32(ewrt); |
544 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
545 | ewitab = _mm_slli_epi32(ewitab,2); |
546 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
547 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
548 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
549 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
550 | _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); |
551 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
552 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
553 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
554 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
555 | |
556 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
557 | velec = _mm_andnot_ps(dummy_mask,velec); |
558 | velecsum = _mm_add_ps(velecsum,velec); |
559 | |
560 | fscal = felec; |
561 | |
562 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
563 | |
564 | /* Calculate temporary vectorial force */ |
565 | tx = _mm_mul_ps(fscal,dx20); |
566 | ty = _mm_mul_ps(fscal,dy20); |
567 | tz = _mm_mul_ps(fscal,dz20); |
568 | |
569 | /* Update vectorial force */ |
570 | fix2 = _mm_add_ps(fix2,tx); |
571 | fiy2 = _mm_add_ps(fiy2,ty); |
572 | fiz2 = _mm_add_ps(fiz2,tz); |
573 | |
574 | fjx0 = _mm_add_ps(fjx0,tx); |
575 | fjy0 = _mm_add_ps(fjy0,ty); |
576 | fjz0 = _mm_add_ps(fjz0,tz); |
577 | |
578 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
579 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
580 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
581 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
582 | |
583 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
584 | |
585 | /* Inner loop uses 126 flops */ |
586 | } |
587 | |
588 | /* End of innermost loop */ |
589 | |
590 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
591 | f+i_coord_offset,fshift+i_shift_offset); |
592 | |
593 | ggid = gid[iidx]; |
594 | /* Update potential energies */ |
595 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
596 | |
597 | /* Increment number of inner iterations */ |
598 | inneriter += j_index_end - j_index_start; |
599 | |
600 | /* Outer loop uses 19 flops */ |
601 | } |
602 | |
603 | /* Increment number of outer iterations */ |
604 | outeriter += nri; |
605 | |
606 | /* Update outer/inner flops */ |
607 | |
608 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*126)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_VF] += outeriter*19 + inneriter *126; |
609 | } |
610 | /* |
611 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3P1_F_sse4_1_single |
612 | * Electrostatics interaction: Ewald |
613 | * VdW interaction: None |
614 | * Geometry: Water3-Particle |
615 | * Calculate force/pot: Force |
616 | */ |
617 | void |
618 | nb_kernel_ElecEw_VdwNone_GeomW3P1_F_sse4_1_single |
619 | (t_nblist * gmx_restrict nlist, |
620 | rvec * gmx_restrict xx, |
621 | rvec * gmx_restrict ff, |
622 | t_forcerec * gmx_restrict fr, |
623 | t_mdatoms * gmx_restrict mdatoms, |
624 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
625 | t_nrnb * gmx_restrict nrnb) |
626 | { |
627 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
628 | * just 0 for non-waters. |
629 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
630 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
631 | */ |
632 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
633 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
634 | int jnrA,jnrB,jnrC,jnrD; |
635 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
636 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
637 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
638 | real rcutoff_scalar; |
639 | real *shiftvec,*fshift,*x,*f; |
640 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
641 | real scratch[4*DIM3]; |
642 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
643 | int vdwioffset0; |
644 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
645 | int vdwioffset1; |
646 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
647 | int vdwioffset2; |
648 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
649 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
650 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
651 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
652 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
653 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
654 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
655 | real *charge; |
656 | __m128i ewitab; |
657 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
658 | real *ewtab; |
659 | __m128 dummy_mask,cutoff_mask; |
660 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
661 | __m128 one = _mm_set1_ps(1.0); |
662 | __m128 two = _mm_set1_ps(2.0); |
663 | x = xx[0]; |
664 | f = ff[0]; |
665 | |
666 | nri = nlist->nri; |
667 | iinr = nlist->iinr; |
668 | jindex = nlist->jindex; |
669 | jjnr = nlist->jjnr; |
670 | shiftidx = nlist->shift; |
671 | gid = nlist->gid; |
672 | shiftvec = fr->shift_vec[0]; |
673 | fshift = fr->fshift[0]; |
674 | facel = _mm_set1_ps(fr->epsfac); |
675 | charge = mdatoms->chargeA; |
676 | |
677 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
678 | ewtab = fr->ic->tabq_coul_F; |
679 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
680 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
681 | |
682 | /* Setup water-specific parameters */ |
683 | inr = nlist->iinr[0]; |
684 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
685 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
686 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
687 | |
688 | /* Avoid stupid compiler warnings */ |
689 | jnrA = jnrB = jnrC = jnrD = 0; |
690 | j_coord_offsetA = 0; |
691 | j_coord_offsetB = 0; |
692 | j_coord_offsetC = 0; |
693 | j_coord_offsetD = 0; |
694 | |
695 | outeriter = 0; |
696 | inneriter = 0; |
697 | |
698 | for(iidx=0;iidx<4*DIM3;iidx++) |
699 | { |
700 | scratch[iidx] = 0.0; |
701 | } |
702 | |
703 | /* Start outer loop over neighborlists */ |
704 | for(iidx=0; iidx<nri; iidx++) |
705 | { |
706 | /* Load shift vector for this list */ |
707 | i_shift_offset = DIM3*shiftidx[iidx]; |
708 | |
709 | /* Load limits for loop over neighbors */ |
710 | j_index_start = jindex[iidx]; |
711 | j_index_end = jindex[iidx+1]; |
712 | |
713 | /* Get outer coordinate index */ |
714 | inr = iinr[iidx]; |
715 | i_coord_offset = DIM3*inr; |
716 | |
717 | /* Load i particle coords and add shift vector */ |
718 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
719 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
720 | |
721 | fix0 = _mm_setzero_ps(); |
722 | fiy0 = _mm_setzero_ps(); |
723 | fiz0 = _mm_setzero_ps(); |
724 | fix1 = _mm_setzero_ps(); |
725 | fiy1 = _mm_setzero_ps(); |
726 | fiz1 = _mm_setzero_ps(); |
727 | fix2 = _mm_setzero_ps(); |
728 | fiy2 = _mm_setzero_ps(); |
729 | fiz2 = _mm_setzero_ps(); |
730 | |
731 | /* Start inner kernel loop */ |
732 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
733 | { |
734 | |
735 | /* Get j neighbor index, and coordinate index */ |
736 | jnrA = jjnr[jidx]; |
737 | jnrB = jjnr[jidx+1]; |
738 | jnrC = jjnr[jidx+2]; |
739 | jnrD = jjnr[jidx+3]; |
740 | j_coord_offsetA = DIM3*jnrA; |
741 | j_coord_offsetB = DIM3*jnrB; |
742 | j_coord_offsetC = DIM3*jnrC; |
743 | j_coord_offsetD = DIM3*jnrD; |
744 | |
745 | /* load j atom coordinates */ |
746 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
747 | x+j_coord_offsetC,x+j_coord_offsetD, |
748 | &jx0,&jy0,&jz0); |
749 | |
750 | /* Calculate displacement vector */ |
751 | dx00 = _mm_sub_ps(ix0,jx0); |
752 | dy00 = _mm_sub_ps(iy0,jy0); |
753 | dz00 = _mm_sub_ps(iz0,jz0); |
754 | dx10 = _mm_sub_ps(ix1,jx0); |
755 | dy10 = _mm_sub_ps(iy1,jy0); |
756 | dz10 = _mm_sub_ps(iz1,jz0); |
757 | dx20 = _mm_sub_ps(ix2,jx0); |
758 | dy20 = _mm_sub_ps(iy2,jy0); |
759 | dz20 = _mm_sub_ps(iz2,jz0); |
760 | |
761 | /* Calculate squared distance and things based on it */ |
762 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
763 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
764 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
765 | |
766 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
767 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
768 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
769 | |
770 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
771 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
772 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
773 | |
774 | /* Load parameters for j particles */ |
775 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
776 | charge+jnrC+0,charge+jnrD+0); |
777 | |
778 | fjx0 = _mm_setzero_ps(); |
779 | fjy0 = _mm_setzero_ps(); |
780 | fjz0 = _mm_setzero_ps(); |
781 | |
782 | /************************** |
783 | * CALCULATE INTERACTIONS * |
784 | **************************/ |
785 | |
786 | r00 = _mm_mul_ps(rsq00,rinv00); |
787 | |
788 | /* Compute parameters for interactions between i and j atoms */ |
789 | qq00 = _mm_mul_ps(iq0,jq0); |
790 | |
791 | /* EWALD ELECTROSTATICS */ |
792 | |
793 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
794 | ewrt = _mm_mul_ps(r00,ewtabscale); |
795 | ewitab = _mm_cvttps_epi32(ewrt); |
796 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
797 | 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];})), |
798 | 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];})), |
799 | &ewtabF,&ewtabFn); |
800 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
801 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
802 | |
803 | fscal = felec; |
804 | |
805 | /* Calculate temporary vectorial force */ |
806 | tx = _mm_mul_ps(fscal,dx00); |
807 | ty = _mm_mul_ps(fscal,dy00); |
808 | tz = _mm_mul_ps(fscal,dz00); |
809 | |
810 | /* Update vectorial force */ |
811 | fix0 = _mm_add_ps(fix0,tx); |
812 | fiy0 = _mm_add_ps(fiy0,ty); |
813 | fiz0 = _mm_add_ps(fiz0,tz); |
814 | |
815 | fjx0 = _mm_add_ps(fjx0,tx); |
816 | fjy0 = _mm_add_ps(fjy0,ty); |
817 | fjz0 = _mm_add_ps(fjz0,tz); |
818 | |
819 | /************************** |
820 | * CALCULATE INTERACTIONS * |
821 | **************************/ |
822 | |
823 | r10 = _mm_mul_ps(rsq10,rinv10); |
824 | |
825 | /* Compute parameters for interactions between i and j atoms */ |
826 | qq10 = _mm_mul_ps(iq1,jq0); |
827 | |
828 | /* EWALD ELECTROSTATICS */ |
829 | |
830 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
831 | ewrt = _mm_mul_ps(r10,ewtabscale); |
832 | ewitab = _mm_cvttps_epi32(ewrt); |
833 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
834 | 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];})), |
835 | 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];})), |
836 | &ewtabF,&ewtabFn); |
837 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
838 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
839 | |
840 | fscal = felec; |
841 | |
842 | /* Calculate temporary vectorial force */ |
843 | tx = _mm_mul_ps(fscal,dx10); |
844 | ty = _mm_mul_ps(fscal,dy10); |
845 | tz = _mm_mul_ps(fscal,dz10); |
846 | |
847 | /* Update vectorial force */ |
848 | fix1 = _mm_add_ps(fix1,tx); |
849 | fiy1 = _mm_add_ps(fiy1,ty); |
850 | fiz1 = _mm_add_ps(fiz1,tz); |
851 | |
852 | fjx0 = _mm_add_ps(fjx0,tx); |
853 | fjy0 = _mm_add_ps(fjy0,ty); |
854 | fjz0 = _mm_add_ps(fjz0,tz); |
855 | |
856 | /************************** |
857 | * CALCULATE INTERACTIONS * |
858 | **************************/ |
859 | |
860 | r20 = _mm_mul_ps(rsq20,rinv20); |
861 | |
862 | /* Compute parameters for interactions between i and j atoms */ |
863 | qq20 = _mm_mul_ps(iq2,jq0); |
864 | |
865 | /* EWALD ELECTROSTATICS */ |
866 | |
867 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
868 | ewrt = _mm_mul_ps(r20,ewtabscale); |
869 | ewitab = _mm_cvttps_epi32(ewrt); |
870 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
871 | 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];})), |
872 | 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];})), |
873 | &ewtabF,&ewtabFn); |
874 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
875 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
876 | |
877 | fscal = felec; |
878 | |
879 | /* Calculate temporary vectorial force */ |
880 | tx = _mm_mul_ps(fscal,dx20); |
881 | ty = _mm_mul_ps(fscal,dy20); |
882 | tz = _mm_mul_ps(fscal,dz20); |
883 | |
884 | /* Update vectorial force */ |
885 | fix2 = _mm_add_ps(fix2,tx); |
886 | fiy2 = _mm_add_ps(fiy2,ty); |
887 | fiz2 = _mm_add_ps(fiz2,tz); |
888 | |
889 | fjx0 = _mm_add_ps(fjx0,tx); |
890 | fjy0 = _mm_add_ps(fjy0,ty); |
891 | fjz0 = _mm_add_ps(fjz0,tz); |
892 | |
893 | fjptrA = f+j_coord_offsetA; |
894 | fjptrB = f+j_coord_offsetB; |
895 | fjptrC = f+j_coord_offsetC; |
896 | fjptrD = f+j_coord_offsetD; |
897 | |
898 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
899 | |
900 | /* Inner loop uses 108 flops */ |
901 | } |
902 | |
903 | if(jidx<j_index_end) |
904 | { |
905 | |
906 | /* Get j neighbor index, and coordinate index */ |
907 | jnrlistA = jjnr[jidx]; |
908 | jnrlistB = jjnr[jidx+1]; |
909 | jnrlistC = jjnr[jidx+2]; |
910 | jnrlistD = jjnr[jidx+3]; |
911 | /* Sign of each element will be negative for non-real atoms. |
912 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
913 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
914 | */ |
915 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
916 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
917 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
918 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
919 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
920 | j_coord_offsetA = DIM3*jnrA; |
921 | j_coord_offsetB = DIM3*jnrB; |
922 | j_coord_offsetC = DIM3*jnrC; |
923 | j_coord_offsetD = DIM3*jnrD; |
924 | |
925 | /* load j atom coordinates */ |
926 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
927 | x+j_coord_offsetC,x+j_coord_offsetD, |
928 | &jx0,&jy0,&jz0); |
929 | |
930 | /* Calculate displacement vector */ |
931 | dx00 = _mm_sub_ps(ix0,jx0); |
932 | dy00 = _mm_sub_ps(iy0,jy0); |
933 | dz00 = _mm_sub_ps(iz0,jz0); |
934 | dx10 = _mm_sub_ps(ix1,jx0); |
935 | dy10 = _mm_sub_ps(iy1,jy0); |
936 | dz10 = _mm_sub_ps(iz1,jz0); |
937 | dx20 = _mm_sub_ps(ix2,jx0); |
938 | dy20 = _mm_sub_ps(iy2,jy0); |
939 | dz20 = _mm_sub_ps(iz2,jz0); |
940 | |
941 | /* Calculate squared distance and things based on it */ |
942 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
943 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
944 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
945 | |
946 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
947 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
948 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
949 | |
950 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
951 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
952 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
953 | |
954 | /* Load parameters for j particles */ |
955 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
956 | charge+jnrC+0,charge+jnrD+0); |
957 | |
958 | fjx0 = _mm_setzero_ps(); |
959 | fjy0 = _mm_setzero_ps(); |
960 | fjz0 = _mm_setzero_ps(); |
961 | |
962 | /************************** |
963 | * CALCULATE INTERACTIONS * |
964 | **************************/ |
965 | |
966 | r00 = _mm_mul_ps(rsq00,rinv00); |
967 | r00 = _mm_andnot_ps(dummy_mask,r00); |
968 | |
969 | /* Compute parameters for interactions between i and j atoms */ |
970 | qq00 = _mm_mul_ps(iq0,jq0); |
971 | |
972 | /* EWALD ELECTROSTATICS */ |
973 | |
974 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
975 | ewrt = _mm_mul_ps(r00,ewtabscale); |
976 | ewitab = _mm_cvttps_epi32(ewrt); |
977 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
978 | 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];})), |
979 | 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];})), |
980 | &ewtabF,&ewtabFn); |
981 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
982 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
983 | |
984 | fscal = felec; |
985 | |
986 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
987 | |
988 | /* Calculate temporary vectorial force */ |
989 | tx = _mm_mul_ps(fscal,dx00); |
990 | ty = _mm_mul_ps(fscal,dy00); |
991 | tz = _mm_mul_ps(fscal,dz00); |
992 | |
993 | /* Update vectorial force */ |
994 | fix0 = _mm_add_ps(fix0,tx); |
995 | fiy0 = _mm_add_ps(fiy0,ty); |
996 | fiz0 = _mm_add_ps(fiz0,tz); |
997 | |
998 | fjx0 = _mm_add_ps(fjx0,tx); |
999 | fjy0 = _mm_add_ps(fjy0,ty); |
1000 | fjz0 = _mm_add_ps(fjz0,tz); |
1001 | |
1002 | /************************** |
1003 | * CALCULATE INTERACTIONS * |
1004 | **************************/ |
1005 | |
1006 | r10 = _mm_mul_ps(rsq10,rinv10); |
1007 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1008 | |
1009 | /* Compute parameters for interactions between i and j atoms */ |
1010 | qq10 = _mm_mul_ps(iq1,jq0); |
1011 | |
1012 | /* EWALD ELECTROSTATICS */ |
1013 | |
1014 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1015 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1016 | ewitab = _mm_cvttps_epi32(ewrt); |
1017 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1018 | 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];})), |
1019 | 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];})), |
1020 | &ewtabF,&ewtabFn); |
1021 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1022 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1023 | |
1024 | fscal = felec; |
1025 | |
1026 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1027 | |
1028 | /* Calculate temporary vectorial force */ |
1029 | tx = _mm_mul_ps(fscal,dx10); |
1030 | ty = _mm_mul_ps(fscal,dy10); |
1031 | tz = _mm_mul_ps(fscal,dz10); |
1032 | |
1033 | /* Update vectorial force */ |
1034 | fix1 = _mm_add_ps(fix1,tx); |
1035 | fiy1 = _mm_add_ps(fiy1,ty); |
1036 | fiz1 = _mm_add_ps(fiz1,tz); |
1037 | |
1038 | fjx0 = _mm_add_ps(fjx0,tx); |
1039 | fjy0 = _mm_add_ps(fjy0,ty); |
1040 | fjz0 = _mm_add_ps(fjz0,tz); |
1041 | |
1042 | /************************** |
1043 | * CALCULATE INTERACTIONS * |
1044 | **************************/ |
1045 | |
1046 | r20 = _mm_mul_ps(rsq20,rinv20); |
1047 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1048 | |
1049 | /* Compute parameters for interactions between i and j atoms */ |
1050 | qq20 = _mm_mul_ps(iq2,jq0); |
1051 | |
1052 | /* EWALD ELECTROSTATICS */ |
1053 | |
1054 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1055 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1056 | ewitab = _mm_cvttps_epi32(ewrt); |
1057 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1058 | 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];})), |
1059 | 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];})), |
1060 | &ewtabF,&ewtabFn); |
1061 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1062 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1063 | |
1064 | fscal = felec; |
1065 | |
1066 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1067 | |
1068 | /* Calculate temporary vectorial force */ |
1069 | tx = _mm_mul_ps(fscal,dx20); |
1070 | ty = _mm_mul_ps(fscal,dy20); |
1071 | tz = _mm_mul_ps(fscal,dz20); |
1072 | |
1073 | /* Update vectorial force */ |
1074 | fix2 = _mm_add_ps(fix2,tx); |
1075 | fiy2 = _mm_add_ps(fiy2,ty); |
1076 | fiz2 = _mm_add_ps(fiz2,tz); |
1077 | |
1078 | fjx0 = _mm_add_ps(fjx0,tx); |
1079 | fjy0 = _mm_add_ps(fjy0,ty); |
1080 | fjz0 = _mm_add_ps(fjz0,tz); |
1081 | |
1082 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1083 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1084 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1085 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1086 | |
1087 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1088 | |
1089 | /* Inner loop uses 111 flops */ |
1090 | } |
1091 | |
1092 | /* End of innermost loop */ |
1093 | |
1094 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1095 | f+i_coord_offset,fshift+i_shift_offset); |
1096 | |
1097 | /* Increment number of inner iterations */ |
1098 | inneriter += j_index_end - j_index_start; |
1099 | |
1100 | /* Outer loop uses 18 flops */ |
1101 | } |
1102 | |
1103 | /* Increment number of outer iterations */ |
1104 | outeriter += nri; |
1105 | |
1106 | /* Update outer/inner flops */ |
1107 | |
1108 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*111)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_F] += outeriter*18 + inneriter *111; |
1109 | } |