File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwNone_GeomW4P1_sse4_1_single.c |
Location: | line 139, column 5 |
Description: | Value stored to 'j_coord_offsetC' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
27 | * consider code for inclusion in the official distribution, but |
28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: None |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEwSh_VdwNone_GeomW4P1_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 vdwioffset1; |
86 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
87 | int vdwioffset2; |
88 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
89 | int vdwioffset3; |
90 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
91 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
94 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
95 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
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) ); |
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 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
127 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
128 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
129 | |
130 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
131 | rcutoff_scalar = fr->rcoulomb; |
132 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
133 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
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; |
Value stored to 'j_coord_offsetC' is never read | |
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_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM3, |
166 | &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
167 | |
168 | fix1 = _mm_setzero_ps(); |
169 | fiy1 = _mm_setzero_ps(); |
170 | fiz1 = _mm_setzero_ps(); |
171 | fix2 = _mm_setzero_ps(); |
172 | fiy2 = _mm_setzero_ps(); |
173 | fiz2 = _mm_setzero_ps(); |
174 | fix3 = _mm_setzero_ps(); |
175 | fiy3 = _mm_setzero_ps(); |
176 | fiz3 = _mm_setzero_ps(); |
177 | |
178 | /* Reset potential sums */ |
179 | velecsum = _mm_setzero_ps(); |
180 | |
181 | /* Start inner kernel loop */ |
182 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
183 | { |
184 | |
185 | /* Get j neighbor index, and coordinate index */ |
186 | jnrA = jjnr[jidx]; |
187 | jnrB = jjnr[jidx+1]; |
188 | jnrC = jjnr[jidx+2]; |
189 | jnrD = jjnr[jidx+3]; |
190 | j_coord_offsetA = DIM3*jnrA; |
191 | j_coord_offsetB = DIM3*jnrB; |
192 | j_coord_offsetC = DIM3*jnrC; |
193 | j_coord_offsetD = DIM3*jnrD; |
194 | |
195 | /* load j atom coordinates */ |
196 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
197 | x+j_coord_offsetC,x+j_coord_offsetD, |
198 | &jx0,&jy0,&jz0); |
199 | |
200 | /* Calculate displacement vector */ |
201 | dx10 = _mm_sub_ps(ix1,jx0); |
202 | dy10 = _mm_sub_ps(iy1,jy0); |
203 | dz10 = _mm_sub_ps(iz1,jz0); |
204 | dx20 = _mm_sub_ps(ix2,jx0); |
205 | dy20 = _mm_sub_ps(iy2,jy0); |
206 | dz20 = _mm_sub_ps(iz2,jz0); |
207 | dx30 = _mm_sub_ps(ix3,jx0); |
208 | dy30 = _mm_sub_ps(iy3,jy0); |
209 | dz30 = _mm_sub_ps(iz3,jz0); |
210 | |
211 | /* Calculate squared distance and things based on it */ |
212 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
213 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
214 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
215 | |
216 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
217 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
218 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
219 | |
220 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
221 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
222 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
223 | |
224 | /* Load parameters for j particles */ |
225 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
226 | charge+jnrC+0,charge+jnrD+0); |
227 | |
228 | fjx0 = _mm_setzero_ps(); |
229 | fjy0 = _mm_setzero_ps(); |
230 | fjz0 = _mm_setzero_ps(); |
231 | |
232 | /************************** |
233 | * CALCULATE INTERACTIONS * |
234 | **************************/ |
235 | |
236 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
237 | { |
238 | |
239 | r10 = _mm_mul_ps(rsq10,rinv10); |
240 | |
241 | /* Compute parameters for interactions between i and j atoms */ |
242 | qq10 = _mm_mul_ps(iq1,jq0); |
243 | |
244 | /* EWALD ELECTROSTATICS */ |
245 | |
246 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
247 | ewrt = _mm_mul_ps(r10,ewtabscale); |
248 | ewitab = _mm_cvttps_epi32(ewrt); |
249 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
250 | ewitab = _mm_slli_epi32(ewitab,2); |
251 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
252 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
253 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
254 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
255 | _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); |
256 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
257 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
258 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
259 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
260 | |
261 | cutoff_mask = _mm_cmplt_ps(rsq10,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 | |
267 | fscal = felec; |
268 | |
269 | fscal = _mm_and_ps(fscal,cutoff_mask); |
270 | |
271 | /* Calculate temporary vectorial force */ |
272 | tx = _mm_mul_ps(fscal,dx10); |
273 | ty = _mm_mul_ps(fscal,dy10); |
274 | tz = _mm_mul_ps(fscal,dz10); |
275 | |
276 | /* Update vectorial force */ |
277 | fix1 = _mm_add_ps(fix1,tx); |
278 | fiy1 = _mm_add_ps(fiy1,ty); |
279 | fiz1 = _mm_add_ps(fiz1,tz); |
280 | |
281 | fjx0 = _mm_add_ps(fjx0,tx); |
282 | fjy0 = _mm_add_ps(fjy0,ty); |
283 | fjz0 = _mm_add_ps(fjz0,tz); |
284 | |
285 | } |
286 | |
287 | /************************** |
288 | * CALCULATE INTERACTIONS * |
289 | **************************/ |
290 | |
291 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
292 | { |
293 | |
294 | r20 = _mm_mul_ps(rsq20,rinv20); |
295 | |
296 | /* Compute parameters for interactions between i and j atoms */ |
297 | qq20 = _mm_mul_ps(iq2,jq0); |
298 | |
299 | /* EWALD ELECTROSTATICS */ |
300 | |
301 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
302 | ewrt = _mm_mul_ps(r20,ewtabscale); |
303 | ewitab = _mm_cvttps_epi32(ewrt); |
304 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
305 | ewitab = _mm_slli_epi32(ewitab,2); |
306 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
307 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
308 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
309 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
310 | _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); |
311 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
312 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
313 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
314 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
315 | |
316 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
317 | |
318 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
319 | velec = _mm_and_ps(velec,cutoff_mask); |
320 | velecsum = _mm_add_ps(velecsum,velec); |
321 | |
322 | fscal = felec; |
323 | |
324 | fscal = _mm_and_ps(fscal,cutoff_mask); |
325 | |
326 | /* Calculate temporary vectorial force */ |
327 | tx = _mm_mul_ps(fscal,dx20); |
328 | ty = _mm_mul_ps(fscal,dy20); |
329 | tz = _mm_mul_ps(fscal,dz20); |
330 | |
331 | /* Update vectorial force */ |
332 | fix2 = _mm_add_ps(fix2,tx); |
333 | fiy2 = _mm_add_ps(fiy2,ty); |
334 | fiz2 = _mm_add_ps(fiz2,tz); |
335 | |
336 | fjx0 = _mm_add_ps(fjx0,tx); |
337 | fjy0 = _mm_add_ps(fjy0,ty); |
338 | fjz0 = _mm_add_ps(fjz0,tz); |
339 | |
340 | } |
341 | |
342 | /************************** |
343 | * CALCULATE INTERACTIONS * |
344 | **************************/ |
345 | |
346 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
347 | { |
348 | |
349 | r30 = _mm_mul_ps(rsq30,rinv30); |
350 | |
351 | /* Compute parameters for interactions between i and j atoms */ |
352 | qq30 = _mm_mul_ps(iq3,jq0); |
353 | |
354 | /* EWALD ELECTROSTATICS */ |
355 | |
356 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
357 | ewrt = _mm_mul_ps(r30,ewtabscale); |
358 | ewitab = _mm_cvttps_epi32(ewrt); |
359 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
360 | ewitab = _mm_slli_epi32(ewitab,2); |
361 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
362 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
363 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
364 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
365 | _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); |
366 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
367 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
368 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec)); |
369 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
370 | |
371 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
372 | |
373 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
374 | velec = _mm_and_ps(velec,cutoff_mask); |
375 | velecsum = _mm_add_ps(velecsum,velec); |
376 | |
377 | fscal = felec; |
378 | |
379 | fscal = _mm_and_ps(fscal,cutoff_mask); |
380 | |
381 | /* Calculate temporary vectorial force */ |
382 | tx = _mm_mul_ps(fscal,dx30); |
383 | ty = _mm_mul_ps(fscal,dy30); |
384 | tz = _mm_mul_ps(fscal,dz30); |
385 | |
386 | /* Update vectorial force */ |
387 | fix3 = _mm_add_ps(fix3,tx); |
388 | fiy3 = _mm_add_ps(fiy3,ty); |
389 | fiz3 = _mm_add_ps(fiz3,tz); |
390 | |
391 | fjx0 = _mm_add_ps(fjx0,tx); |
392 | fjy0 = _mm_add_ps(fjy0,ty); |
393 | fjz0 = _mm_add_ps(fjz0,tz); |
394 | |
395 | } |
396 | |
397 | fjptrA = f+j_coord_offsetA; |
398 | fjptrB = f+j_coord_offsetB; |
399 | fjptrC = f+j_coord_offsetC; |
400 | fjptrD = f+j_coord_offsetD; |
401 | |
402 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
403 | |
404 | /* Inner loop uses 138 flops */ |
405 | } |
406 | |
407 | if(jidx<j_index_end) |
408 | { |
409 | |
410 | /* Get j neighbor index, and coordinate index */ |
411 | jnrlistA = jjnr[jidx]; |
412 | jnrlistB = jjnr[jidx+1]; |
413 | jnrlistC = jjnr[jidx+2]; |
414 | jnrlistD = jjnr[jidx+3]; |
415 | /* Sign of each element will be negative for non-real atoms. |
416 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
417 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
418 | */ |
419 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
420 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
421 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
422 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
423 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
424 | j_coord_offsetA = DIM3*jnrA; |
425 | j_coord_offsetB = DIM3*jnrB; |
426 | j_coord_offsetC = DIM3*jnrC; |
427 | j_coord_offsetD = DIM3*jnrD; |
428 | |
429 | /* load j atom coordinates */ |
430 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
431 | x+j_coord_offsetC,x+j_coord_offsetD, |
432 | &jx0,&jy0,&jz0); |
433 | |
434 | /* Calculate displacement vector */ |
435 | dx10 = _mm_sub_ps(ix1,jx0); |
436 | dy10 = _mm_sub_ps(iy1,jy0); |
437 | dz10 = _mm_sub_ps(iz1,jz0); |
438 | dx20 = _mm_sub_ps(ix2,jx0); |
439 | dy20 = _mm_sub_ps(iy2,jy0); |
440 | dz20 = _mm_sub_ps(iz2,jz0); |
441 | dx30 = _mm_sub_ps(ix3,jx0); |
442 | dy30 = _mm_sub_ps(iy3,jy0); |
443 | dz30 = _mm_sub_ps(iz3,jz0); |
444 | |
445 | /* Calculate squared distance and things based on it */ |
446 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
447 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
448 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
449 | |
450 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
451 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
452 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
453 | |
454 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
455 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
456 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
457 | |
458 | /* Load parameters for j particles */ |
459 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
460 | charge+jnrC+0,charge+jnrD+0); |
461 | |
462 | fjx0 = _mm_setzero_ps(); |
463 | fjy0 = _mm_setzero_ps(); |
464 | fjz0 = _mm_setzero_ps(); |
465 | |
466 | /************************** |
467 | * CALCULATE INTERACTIONS * |
468 | **************************/ |
469 | |
470 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
471 | { |
472 | |
473 | r10 = _mm_mul_ps(rsq10,rinv10); |
474 | r10 = _mm_andnot_ps(dummy_mask,r10); |
475 | |
476 | /* Compute parameters for interactions between i and j atoms */ |
477 | qq10 = _mm_mul_ps(iq1,jq0); |
478 | |
479 | /* EWALD ELECTROSTATICS */ |
480 | |
481 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
482 | ewrt = _mm_mul_ps(r10,ewtabscale); |
483 | ewitab = _mm_cvttps_epi32(ewrt); |
484 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
485 | ewitab = _mm_slli_epi32(ewitab,2); |
486 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
487 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
488 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
489 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
490 | _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); |
491 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
492 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
493 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
494 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
495 | |
496 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
497 | |
498 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
499 | velec = _mm_and_ps(velec,cutoff_mask); |
500 | velec = _mm_andnot_ps(dummy_mask,velec); |
501 | velecsum = _mm_add_ps(velecsum,velec); |
502 | |
503 | fscal = felec; |
504 | |
505 | fscal = _mm_and_ps(fscal,cutoff_mask); |
506 | |
507 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
508 | |
509 | /* Calculate temporary vectorial force */ |
510 | tx = _mm_mul_ps(fscal,dx10); |
511 | ty = _mm_mul_ps(fscal,dy10); |
512 | tz = _mm_mul_ps(fscal,dz10); |
513 | |
514 | /* Update vectorial force */ |
515 | fix1 = _mm_add_ps(fix1,tx); |
516 | fiy1 = _mm_add_ps(fiy1,ty); |
517 | fiz1 = _mm_add_ps(fiz1,tz); |
518 | |
519 | fjx0 = _mm_add_ps(fjx0,tx); |
520 | fjy0 = _mm_add_ps(fjy0,ty); |
521 | fjz0 = _mm_add_ps(fjz0,tz); |
522 | |
523 | } |
524 | |
525 | /************************** |
526 | * CALCULATE INTERACTIONS * |
527 | **************************/ |
528 | |
529 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
530 | { |
531 | |
532 | r20 = _mm_mul_ps(rsq20,rinv20); |
533 | r20 = _mm_andnot_ps(dummy_mask,r20); |
534 | |
535 | /* Compute parameters for interactions between i and j atoms */ |
536 | qq20 = _mm_mul_ps(iq2,jq0); |
537 | |
538 | /* EWALD ELECTROSTATICS */ |
539 | |
540 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
541 | ewrt = _mm_mul_ps(r20,ewtabscale); |
542 | ewitab = _mm_cvttps_epi32(ewrt); |
543 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
544 | ewitab = _mm_slli_epi32(ewitab,2); |
545 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
546 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
547 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
548 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
549 | _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); |
550 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
551 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
552 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
553 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
554 | |
555 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
556 | |
557 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
558 | velec = _mm_and_ps(velec,cutoff_mask); |
559 | velec = _mm_andnot_ps(dummy_mask,velec); |
560 | velecsum = _mm_add_ps(velecsum,velec); |
561 | |
562 | fscal = felec; |
563 | |
564 | fscal = _mm_and_ps(fscal,cutoff_mask); |
565 | |
566 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
567 | |
568 | /* Calculate temporary vectorial force */ |
569 | tx = _mm_mul_ps(fscal,dx20); |
570 | ty = _mm_mul_ps(fscal,dy20); |
571 | tz = _mm_mul_ps(fscal,dz20); |
572 | |
573 | /* Update vectorial force */ |
574 | fix2 = _mm_add_ps(fix2,tx); |
575 | fiy2 = _mm_add_ps(fiy2,ty); |
576 | fiz2 = _mm_add_ps(fiz2,tz); |
577 | |
578 | fjx0 = _mm_add_ps(fjx0,tx); |
579 | fjy0 = _mm_add_ps(fjy0,ty); |
580 | fjz0 = _mm_add_ps(fjz0,tz); |
581 | |
582 | } |
583 | |
584 | /************************** |
585 | * CALCULATE INTERACTIONS * |
586 | **************************/ |
587 | |
588 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
589 | { |
590 | |
591 | r30 = _mm_mul_ps(rsq30,rinv30); |
592 | r30 = _mm_andnot_ps(dummy_mask,r30); |
593 | |
594 | /* Compute parameters for interactions between i and j atoms */ |
595 | qq30 = _mm_mul_ps(iq3,jq0); |
596 | |
597 | /* EWALD ELECTROSTATICS */ |
598 | |
599 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
600 | ewrt = _mm_mul_ps(r30,ewtabscale); |
601 | ewitab = _mm_cvttps_epi32(ewrt); |
602 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
603 | ewitab = _mm_slli_epi32(ewitab,2); |
604 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
605 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
606 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
607 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
608 | _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); |
609 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
610 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
611 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec)); |
612 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
613 | |
614 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
615 | |
616 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
617 | velec = _mm_and_ps(velec,cutoff_mask); |
618 | velec = _mm_andnot_ps(dummy_mask,velec); |
619 | velecsum = _mm_add_ps(velecsum,velec); |
620 | |
621 | fscal = felec; |
622 | |
623 | fscal = _mm_and_ps(fscal,cutoff_mask); |
624 | |
625 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
626 | |
627 | /* Calculate temporary vectorial force */ |
628 | tx = _mm_mul_ps(fscal,dx30); |
629 | ty = _mm_mul_ps(fscal,dy30); |
630 | tz = _mm_mul_ps(fscal,dz30); |
631 | |
632 | /* Update vectorial force */ |
633 | fix3 = _mm_add_ps(fix3,tx); |
634 | fiy3 = _mm_add_ps(fiy3,ty); |
635 | fiz3 = _mm_add_ps(fiz3,tz); |
636 | |
637 | fjx0 = _mm_add_ps(fjx0,tx); |
638 | fjy0 = _mm_add_ps(fjy0,ty); |
639 | fjz0 = _mm_add_ps(fjz0,tz); |
640 | |
641 | } |
642 | |
643 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
644 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
645 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
646 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
647 | |
648 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
649 | |
650 | /* Inner loop uses 141 flops */ |
651 | } |
652 | |
653 | /* End of innermost loop */ |
654 | |
655 | gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
656 | f+i_coord_offset+DIM3,fshift+i_shift_offset); |
657 | |
658 | ggid = gid[iidx]; |
659 | /* Update potential energies */ |
660 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
661 | |
662 | /* Increment number of inner iterations */ |
663 | inneriter += j_index_end - j_index_start; |
664 | |
665 | /* Outer loop uses 19 flops */ |
666 | } |
667 | |
668 | /* Increment number of outer iterations */ |
669 | outeriter += nri; |
670 | |
671 | /* Update outer/inner flops */ |
672 | |
673 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*141)(nrnb)->n[eNR_NBKERNEL_ELEC_W4_VF] += outeriter*19 + inneriter *141; |
674 | } |
675 | /* |
676 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4P1_F_sse4_1_single |
677 | * Electrostatics interaction: Ewald |
678 | * VdW interaction: None |
679 | * Geometry: Water4-Particle |
680 | * Calculate force/pot: Force |
681 | */ |
682 | void |
683 | nb_kernel_ElecEwSh_VdwNone_GeomW4P1_F_sse4_1_single |
684 | (t_nblist * gmx_restrict nlist, |
685 | rvec * gmx_restrict xx, |
686 | rvec * gmx_restrict ff, |
687 | t_forcerec * gmx_restrict fr, |
688 | t_mdatoms * gmx_restrict mdatoms, |
689 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
690 | t_nrnb * gmx_restrict nrnb) |
691 | { |
692 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
693 | * just 0 for non-waters. |
694 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
695 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
696 | */ |
697 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
698 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
699 | int jnrA,jnrB,jnrC,jnrD; |
700 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
701 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
702 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
703 | real rcutoff_scalar; |
704 | real *shiftvec,*fshift,*x,*f; |
705 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
706 | real scratch[4*DIM3]; |
707 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
708 | int vdwioffset1; |
709 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
710 | int vdwioffset2; |
711 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
712 | int vdwioffset3; |
713 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
714 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
715 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
716 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
717 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
718 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
719 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
720 | real *charge; |
721 | __m128i ewitab; |
722 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
723 | real *ewtab; |
724 | __m128 dummy_mask,cutoff_mask; |
725 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
726 | __m128 one = _mm_set1_ps(1.0); |
727 | __m128 two = _mm_set1_ps(2.0); |
728 | x = xx[0]; |
729 | f = ff[0]; |
730 | |
731 | nri = nlist->nri; |
732 | iinr = nlist->iinr; |
733 | jindex = nlist->jindex; |
734 | jjnr = nlist->jjnr; |
735 | shiftidx = nlist->shift; |
736 | gid = nlist->gid; |
737 | shiftvec = fr->shift_vec[0]; |
738 | fshift = fr->fshift[0]; |
739 | facel = _mm_set1_ps(fr->epsfac); |
740 | charge = mdatoms->chargeA; |
741 | |
742 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
743 | ewtab = fr->ic->tabq_coul_F; |
744 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
745 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
746 | |
747 | /* Setup water-specific parameters */ |
748 | inr = nlist->iinr[0]; |
749 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
750 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
751 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
752 | |
753 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
754 | rcutoff_scalar = fr->rcoulomb; |
755 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
756 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
757 | |
758 | /* Avoid stupid compiler warnings */ |
759 | jnrA = jnrB = jnrC = jnrD = 0; |
760 | j_coord_offsetA = 0; |
761 | j_coord_offsetB = 0; |
762 | j_coord_offsetC = 0; |
763 | j_coord_offsetD = 0; |
764 | |
765 | outeriter = 0; |
766 | inneriter = 0; |
767 | |
768 | for(iidx=0;iidx<4*DIM3;iidx++) |
769 | { |
770 | scratch[iidx] = 0.0; |
771 | } |
772 | |
773 | /* Start outer loop over neighborlists */ |
774 | for(iidx=0; iidx<nri; iidx++) |
775 | { |
776 | /* Load shift vector for this list */ |
777 | i_shift_offset = DIM3*shiftidx[iidx]; |
778 | |
779 | /* Load limits for loop over neighbors */ |
780 | j_index_start = jindex[iidx]; |
781 | j_index_end = jindex[iidx+1]; |
782 | |
783 | /* Get outer coordinate index */ |
784 | inr = iinr[iidx]; |
785 | i_coord_offset = DIM3*inr; |
786 | |
787 | /* Load i particle coords and add shift vector */ |
788 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM3, |
789 | &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
790 | |
791 | fix1 = _mm_setzero_ps(); |
792 | fiy1 = _mm_setzero_ps(); |
793 | fiz1 = _mm_setzero_ps(); |
794 | fix2 = _mm_setzero_ps(); |
795 | fiy2 = _mm_setzero_ps(); |
796 | fiz2 = _mm_setzero_ps(); |
797 | fix3 = _mm_setzero_ps(); |
798 | fiy3 = _mm_setzero_ps(); |
799 | fiz3 = _mm_setzero_ps(); |
800 | |
801 | /* Start inner kernel loop */ |
802 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
803 | { |
804 | |
805 | /* Get j neighbor index, and coordinate index */ |
806 | jnrA = jjnr[jidx]; |
807 | jnrB = jjnr[jidx+1]; |
808 | jnrC = jjnr[jidx+2]; |
809 | jnrD = jjnr[jidx+3]; |
810 | j_coord_offsetA = DIM3*jnrA; |
811 | j_coord_offsetB = DIM3*jnrB; |
812 | j_coord_offsetC = DIM3*jnrC; |
813 | j_coord_offsetD = DIM3*jnrD; |
814 | |
815 | /* load j atom coordinates */ |
816 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
817 | x+j_coord_offsetC,x+j_coord_offsetD, |
818 | &jx0,&jy0,&jz0); |
819 | |
820 | /* Calculate displacement vector */ |
821 | dx10 = _mm_sub_ps(ix1,jx0); |
822 | dy10 = _mm_sub_ps(iy1,jy0); |
823 | dz10 = _mm_sub_ps(iz1,jz0); |
824 | dx20 = _mm_sub_ps(ix2,jx0); |
825 | dy20 = _mm_sub_ps(iy2,jy0); |
826 | dz20 = _mm_sub_ps(iz2,jz0); |
827 | dx30 = _mm_sub_ps(ix3,jx0); |
828 | dy30 = _mm_sub_ps(iy3,jy0); |
829 | dz30 = _mm_sub_ps(iz3,jz0); |
830 | |
831 | /* Calculate squared distance and things based on it */ |
832 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
833 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
834 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
835 | |
836 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
837 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
838 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
839 | |
840 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
841 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
842 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
843 | |
844 | /* Load parameters for j particles */ |
845 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
846 | charge+jnrC+0,charge+jnrD+0); |
847 | |
848 | fjx0 = _mm_setzero_ps(); |
849 | fjy0 = _mm_setzero_ps(); |
850 | fjz0 = _mm_setzero_ps(); |
851 | |
852 | /************************** |
853 | * CALCULATE INTERACTIONS * |
854 | **************************/ |
855 | |
856 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
857 | { |
858 | |
859 | r10 = _mm_mul_ps(rsq10,rinv10); |
860 | |
861 | /* Compute parameters for interactions between i and j atoms */ |
862 | qq10 = _mm_mul_ps(iq1,jq0); |
863 | |
864 | /* EWALD ELECTROSTATICS */ |
865 | |
866 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
867 | ewrt = _mm_mul_ps(r10,ewtabscale); |
868 | ewitab = _mm_cvttps_epi32(ewrt); |
869 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
870 | 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];})), |
871 | 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];})), |
872 | &ewtabF,&ewtabFn); |
873 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
874 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
875 | |
876 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
877 | |
878 | fscal = felec; |
879 | |
880 | fscal = _mm_and_ps(fscal,cutoff_mask); |
881 | |
882 | /* Calculate temporary vectorial force */ |
883 | tx = _mm_mul_ps(fscal,dx10); |
884 | ty = _mm_mul_ps(fscal,dy10); |
885 | tz = _mm_mul_ps(fscal,dz10); |
886 | |
887 | /* Update vectorial force */ |
888 | fix1 = _mm_add_ps(fix1,tx); |
889 | fiy1 = _mm_add_ps(fiy1,ty); |
890 | fiz1 = _mm_add_ps(fiz1,tz); |
891 | |
892 | fjx0 = _mm_add_ps(fjx0,tx); |
893 | fjy0 = _mm_add_ps(fjy0,ty); |
894 | fjz0 = _mm_add_ps(fjz0,tz); |
895 | |
896 | } |
897 | |
898 | /************************** |
899 | * CALCULATE INTERACTIONS * |
900 | **************************/ |
901 | |
902 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
903 | { |
904 | |
905 | r20 = _mm_mul_ps(rsq20,rinv20); |
906 | |
907 | /* Compute parameters for interactions between i and j atoms */ |
908 | qq20 = _mm_mul_ps(iq2,jq0); |
909 | |
910 | /* EWALD ELECTROSTATICS */ |
911 | |
912 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
913 | ewrt = _mm_mul_ps(r20,ewtabscale); |
914 | ewitab = _mm_cvttps_epi32(ewrt); |
915 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
916 | 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];})), |
917 | 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];})), |
918 | &ewtabF,&ewtabFn); |
919 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
920 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
921 | |
922 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
923 | |
924 | fscal = felec; |
925 | |
926 | fscal = _mm_and_ps(fscal,cutoff_mask); |
927 | |
928 | /* Calculate temporary vectorial force */ |
929 | tx = _mm_mul_ps(fscal,dx20); |
930 | ty = _mm_mul_ps(fscal,dy20); |
931 | tz = _mm_mul_ps(fscal,dz20); |
932 | |
933 | /* Update vectorial force */ |
934 | fix2 = _mm_add_ps(fix2,tx); |
935 | fiy2 = _mm_add_ps(fiy2,ty); |
936 | fiz2 = _mm_add_ps(fiz2,tz); |
937 | |
938 | fjx0 = _mm_add_ps(fjx0,tx); |
939 | fjy0 = _mm_add_ps(fjy0,ty); |
940 | fjz0 = _mm_add_ps(fjz0,tz); |
941 | |
942 | } |
943 | |
944 | /************************** |
945 | * CALCULATE INTERACTIONS * |
946 | **************************/ |
947 | |
948 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
949 | { |
950 | |
951 | r30 = _mm_mul_ps(rsq30,rinv30); |
952 | |
953 | /* Compute parameters for interactions between i and j atoms */ |
954 | qq30 = _mm_mul_ps(iq3,jq0); |
955 | |
956 | /* EWALD ELECTROSTATICS */ |
957 | |
958 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
959 | ewrt = _mm_mul_ps(r30,ewtabscale); |
960 | ewitab = _mm_cvttps_epi32(ewrt); |
961 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
962 | 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];})), |
963 | 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];})), |
964 | &ewtabF,&ewtabFn); |
965 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
966 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
967 | |
968 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
969 | |
970 | fscal = felec; |
971 | |
972 | fscal = _mm_and_ps(fscal,cutoff_mask); |
973 | |
974 | /* Calculate temporary vectorial force */ |
975 | tx = _mm_mul_ps(fscal,dx30); |
976 | ty = _mm_mul_ps(fscal,dy30); |
977 | tz = _mm_mul_ps(fscal,dz30); |
978 | |
979 | /* Update vectorial force */ |
980 | fix3 = _mm_add_ps(fix3,tx); |
981 | fiy3 = _mm_add_ps(fiy3,ty); |
982 | fiz3 = _mm_add_ps(fiz3,tz); |
983 | |
984 | fjx0 = _mm_add_ps(fjx0,tx); |
985 | fjy0 = _mm_add_ps(fjy0,ty); |
986 | fjz0 = _mm_add_ps(fjz0,tz); |
987 | |
988 | } |
989 | |
990 | fjptrA = f+j_coord_offsetA; |
991 | fjptrB = f+j_coord_offsetB; |
992 | fjptrC = f+j_coord_offsetC; |
993 | fjptrD = f+j_coord_offsetD; |
994 | |
995 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
996 | |
997 | /* Inner loop uses 117 flops */ |
998 | } |
999 | |
1000 | if(jidx<j_index_end) |
1001 | { |
1002 | |
1003 | /* Get j neighbor index, and coordinate index */ |
1004 | jnrlistA = jjnr[jidx]; |
1005 | jnrlistB = jjnr[jidx+1]; |
1006 | jnrlistC = jjnr[jidx+2]; |
1007 | jnrlistD = jjnr[jidx+3]; |
1008 | /* Sign of each element will be negative for non-real atoms. |
1009 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1010 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1011 | */ |
1012 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1013 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1014 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1015 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1016 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1017 | j_coord_offsetA = DIM3*jnrA; |
1018 | j_coord_offsetB = DIM3*jnrB; |
1019 | j_coord_offsetC = DIM3*jnrC; |
1020 | j_coord_offsetD = DIM3*jnrD; |
1021 | |
1022 | /* load j atom coordinates */ |
1023 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1024 | x+j_coord_offsetC,x+j_coord_offsetD, |
1025 | &jx0,&jy0,&jz0); |
1026 | |
1027 | /* Calculate displacement vector */ |
1028 | dx10 = _mm_sub_ps(ix1,jx0); |
1029 | dy10 = _mm_sub_ps(iy1,jy0); |
1030 | dz10 = _mm_sub_ps(iz1,jz0); |
1031 | dx20 = _mm_sub_ps(ix2,jx0); |
1032 | dy20 = _mm_sub_ps(iy2,jy0); |
1033 | dz20 = _mm_sub_ps(iz2,jz0); |
1034 | dx30 = _mm_sub_ps(ix3,jx0); |
1035 | dy30 = _mm_sub_ps(iy3,jy0); |
1036 | dz30 = _mm_sub_ps(iz3,jz0); |
1037 | |
1038 | /* Calculate squared distance and things based on it */ |
1039 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1040 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1041 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
1042 | |
1043 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1044 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1045 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1046 | |
1047 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1048 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1049 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
1050 | |
1051 | /* Load parameters for j particles */ |
1052 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1053 | charge+jnrC+0,charge+jnrD+0); |
1054 | |
1055 | fjx0 = _mm_setzero_ps(); |
1056 | fjy0 = _mm_setzero_ps(); |
1057 | fjz0 = _mm_setzero_ps(); |
1058 | |
1059 | /************************** |
1060 | * CALCULATE INTERACTIONS * |
1061 | **************************/ |
1062 | |
1063 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1064 | { |
1065 | |
1066 | r10 = _mm_mul_ps(rsq10,rinv10); |
1067 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1068 | |
1069 | /* Compute parameters for interactions between i and j atoms */ |
1070 | qq10 = _mm_mul_ps(iq1,jq0); |
1071 | |
1072 | /* EWALD ELECTROSTATICS */ |
1073 | |
1074 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1075 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1076 | ewitab = _mm_cvttps_epi32(ewrt); |
1077 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1078 | 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];})), |
1079 | 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];})), |
1080 | &ewtabF,&ewtabFn); |
1081 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1082 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1083 | |
1084 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1085 | |
1086 | fscal = felec; |
1087 | |
1088 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1089 | |
1090 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1091 | |
1092 | /* Calculate temporary vectorial force */ |
1093 | tx = _mm_mul_ps(fscal,dx10); |
1094 | ty = _mm_mul_ps(fscal,dy10); |
1095 | tz = _mm_mul_ps(fscal,dz10); |
1096 | |
1097 | /* Update vectorial force */ |
1098 | fix1 = _mm_add_ps(fix1,tx); |
1099 | fiy1 = _mm_add_ps(fiy1,ty); |
1100 | fiz1 = _mm_add_ps(fiz1,tz); |
1101 | |
1102 | fjx0 = _mm_add_ps(fjx0,tx); |
1103 | fjy0 = _mm_add_ps(fjy0,ty); |
1104 | fjz0 = _mm_add_ps(fjz0,tz); |
1105 | |
1106 | } |
1107 | |
1108 | /************************** |
1109 | * CALCULATE INTERACTIONS * |
1110 | **************************/ |
1111 | |
1112 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1113 | { |
1114 | |
1115 | r20 = _mm_mul_ps(rsq20,rinv20); |
1116 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1117 | |
1118 | /* Compute parameters for interactions between i and j atoms */ |
1119 | qq20 = _mm_mul_ps(iq2,jq0); |
1120 | |
1121 | /* EWALD ELECTROSTATICS */ |
1122 | |
1123 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1124 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1125 | ewitab = _mm_cvttps_epi32(ewrt); |
1126 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1127 | 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];})), |
1128 | 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];})), |
1129 | &ewtabF,&ewtabFn); |
1130 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1131 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1132 | |
1133 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1134 | |
1135 | fscal = felec; |
1136 | |
1137 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1138 | |
1139 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1140 | |
1141 | /* Calculate temporary vectorial force */ |
1142 | tx = _mm_mul_ps(fscal,dx20); |
1143 | ty = _mm_mul_ps(fscal,dy20); |
1144 | tz = _mm_mul_ps(fscal,dz20); |
1145 | |
1146 | /* Update vectorial force */ |
1147 | fix2 = _mm_add_ps(fix2,tx); |
1148 | fiy2 = _mm_add_ps(fiy2,ty); |
1149 | fiz2 = _mm_add_ps(fiz2,tz); |
1150 | |
1151 | fjx0 = _mm_add_ps(fjx0,tx); |
1152 | fjy0 = _mm_add_ps(fjy0,ty); |
1153 | fjz0 = _mm_add_ps(fjz0,tz); |
1154 | |
1155 | } |
1156 | |
1157 | /************************** |
1158 | * CALCULATE INTERACTIONS * |
1159 | **************************/ |
1160 | |
1161 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
1162 | { |
1163 | |
1164 | r30 = _mm_mul_ps(rsq30,rinv30); |
1165 | r30 = _mm_andnot_ps(dummy_mask,r30); |
1166 | |
1167 | /* Compute parameters for interactions between i and j atoms */ |
1168 | qq30 = _mm_mul_ps(iq3,jq0); |
1169 | |
1170 | /* EWALD ELECTROSTATICS */ |
1171 | |
1172 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1173 | ewrt = _mm_mul_ps(r30,ewtabscale); |
1174 | ewitab = _mm_cvttps_epi32(ewrt); |
1175 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1176 | 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];})), |
1177 | 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];})), |
1178 | &ewtabF,&ewtabFn); |
1179 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1180 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
1181 | |
1182 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
1183 | |
1184 | fscal = felec; |
1185 | |
1186 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1187 | |
1188 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1189 | |
1190 | /* Calculate temporary vectorial force */ |
1191 | tx = _mm_mul_ps(fscal,dx30); |
1192 | ty = _mm_mul_ps(fscal,dy30); |
1193 | tz = _mm_mul_ps(fscal,dz30); |
1194 | |
1195 | /* Update vectorial force */ |
1196 | fix3 = _mm_add_ps(fix3,tx); |
1197 | fiy3 = _mm_add_ps(fiy3,ty); |
1198 | fiz3 = _mm_add_ps(fiz3,tz); |
1199 | |
1200 | fjx0 = _mm_add_ps(fjx0,tx); |
1201 | fjy0 = _mm_add_ps(fjy0,ty); |
1202 | fjz0 = _mm_add_ps(fjz0,tz); |
1203 | |
1204 | } |
1205 | |
1206 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1207 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1208 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1209 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1210 | |
1211 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1212 | |
1213 | /* Inner loop uses 120 flops */ |
1214 | } |
1215 | |
1216 | /* End of innermost loop */ |
1217 | |
1218 | gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1219 | f+i_coord_offset+DIM3,fshift+i_shift_offset); |
1220 | |
1221 | /* Increment number of inner iterations */ |
1222 | inneriter += j_index_end - j_index_start; |
1223 | |
1224 | /* Outer loop uses 18 flops */ |
1225 | } |
1226 | |
1227 | /* Increment number of outer iterations */ |
1228 | outeriter += nri; |
1229 | |
1230 | /* Update outer/inner flops */ |
1231 | |
1232 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*120)(nrnb)->n[eNR_NBKERNEL_ELEC_W4_F] += outeriter*18 + inneriter *120; |
1233 | } |