File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwLJ_GeomW4P1_sse4_1_single.c |
Location: | line 817, column 5 |
Description: | Value stored to 'jnrA' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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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_VdwLJ_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEw_VdwLJ_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 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 vdwioffset3; |
92 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
93 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
94 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
95 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
96 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
97 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
98 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
99 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
100 | real *charge; |
101 | int nvdwtype; |
102 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
103 | int *vdwtype; |
104 | real *vdwparam; |
105 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
106 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
107 | __m128i ewitab; |
108 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
109 | real *ewtab; |
110 | __m128 dummy_mask,cutoff_mask; |
111 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
112 | __m128 one = _mm_set1_ps(1.0); |
113 | __m128 two = _mm_set1_ps(2.0); |
114 | x = xx[0]; |
115 | f = ff[0]; |
116 | |
117 | nri = nlist->nri; |
118 | iinr = nlist->iinr; |
119 | jindex = nlist->jindex; |
120 | jjnr = nlist->jjnr; |
121 | shiftidx = nlist->shift; |
122 | gid = nlist->gid; |
123 | shiftvec = fr->shift_vec[0]; |
124 | fshift = fr->fshift[0]; |
125 | facel = _mm_set1_ps(fr->epsfac); |
126 | charge = mdatoms->chargeA; |
127 | nvdwtype = fr->ntype; |
128 | vdwparam = fr->nbfp; |
129 | vdwtype = mdatoms->typeA; |
130 | |
131 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
132 | ewtab = fr->ic->tabq_coul_FDV0; |
133 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
134 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
135 | |
136 | /* Setup water-specific parameters */ |
137 | inr = nlist->iinr[0]; |
138 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
139 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
140 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
141 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
142 | |
143 | /* Avoid stupid compiler warnings */ |
144 | jnrA = jnrB = jnrC = jnrD = 0; |
145 | j_coord_offsetA = 0; |
146 | j_coord_offsetB = 0; |
147 | j_coord_offsetC = 0; |
148 | j_coord_offsetD = 0; |
149 | |
150 | outeriter = 0; |
151 | inneriter = 0; |
152 | |
153 | for(iidx=0;iidx<4*DIM3;iidx++) |
154 | { |
155 | scratch[iidx] = 0.0; |
156 | } |
157 | |
158 | /* Start outer loop over neighborlists */ |
159 | for(iidx=0; iidx<nri; iidx++) |
160 | { |
161 | /* Load shift vector for this list */ |
162 | i_shift_offset = DIM3*shiftidx[iidx]; |
163 | |
164 | /* Load limits for loop over neighbors */ |
165 | j_index_start = jindex[iidx]; |
166 | j_index_end = jindex[iidx+1]; |
167 | |
168 | /* Get outer coordinate index */ |
169 | inr = iinr[iidx]; |
170 | i_coord_offset = DIM3*inr; |
171 | |
172 | /* Load i particle coords and add shift vector */ |
173 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
174 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
175 | |
176 | fix0 = _mm_setzero_ps(); |
177 | fiy0 = _mm_setzero_ps(); |
178 | fiz0 = _mm_setzero_ps(); |
179 | fix1 = _mm_setzero_ps(); |
180 | fiy1 = _mm_setzero_ps(); |
181 | fiz1 = _mm_setzero_ps(); |
182 | fix2 = _mm_setzero_ps(); |
183 | fiy2 = _mm_setzero_ps(); |
184 | fiz2 = _mm_setzero_ps(); |
185 | fix3 = _mm_setzero_ps(); |
186 | fiy3 = _mm_setzero_ps(); |
187 | fiz3 = _mm_setzero_ps(); |
188 | |
189 | /* Reset potential sums */ |
190 | velecsum = _mm_setzero_ps(); |
191 | vvdwsum = _mm_setzero_ps(); |
192 | |
193 | /* Start inner kernel loop */ |
194 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
195 | { |
196 | |
197 | /* Get j neighbor index, and coordinate index */ |
198 | jnrA = jjnr[jidx]; |
199 | jnrB = jjnr[jidx+1]; |
200 | jnrC = jjnr[jidx+2]; |
201 | jnrD = jjnr[jidx+3]; |
202 | j_coord_offsetA = DIM3*jnrA; |
203 | j_coord_offsetB = DIM3*jnrB; |
204 | j_coord_offsetC = DIM3*jnrC; |
205 | j_coord_offsetD = DIM3*jnrD; |
206 | |
207 | /* load j atom coordinates */ |
208 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
209 | x+j_coord_offsetC,x+j_coord_offsetD, |
210 | &jx0,&jy0,&jz0); |
211 | |
212 | /* Calculate displacement vector */ |
213 | dx00 = _mm_sub_ps(ix0,jx0); |
214 | dy00 = _mm_sub_ps(iy0,jy0); |
215 | dz00 = _mm_sub_ps(iz0,jz0); |
216 | dx10 = _mm_sub_ps(ix1,jx0); |
217 | dy10 = _mm_sub_ps(iy1,jy0); |
218 | dz10 = _mm_sub_ps(iz1,jz0); |
219 | dx20 = _mm_sub_ps(ix2,jx0); |
220 | dy20 = _mm_sub_ps(iy2,jy0); |
221 | dz20 = _mm_sub_ps(iz2,jz0); |
222 | dx30 = _mm_sub_ps(ix3,jx0); |
223 | dy30 = _mm_sub_ps(iy3,jy0); |
224 | dz30 = _mm_sub_ps(iz3,jz0); |
225 | |
226 | /* Calculate squared distance and things based on it */ |
227 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
228 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
229 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
230 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
231 | |
232 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
233 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
234 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
235 | |
236 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
237 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
238 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
239 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
240 | |
241 | /* Load parameters for j particles */ |
242 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
243 | charge+jnrC+0,charge+jnrD+0); |
244 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
245 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
246 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
247 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
248 | |
249 | fjx0 = _mm_setzero_ps(); |
250 | fjy0 = _mm_setzero_ps(); |
251 | fjz0 = _mm_setzero_ps(); |
252 | |
253 | /************************** |
254 | * CALCULATE INTERACTIONS * |
255 | **************************/ |
256 | |
257 | /* Compute parameters for interactions between i and j atoms */ |
258 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
259 | vdwparam+vdwioffset0+vdwjidx0B, |
260 | vdwparam+vdwioffset0+vdwjidx0C, |
261 | vdwparam+vdwioffset0+vdwjidx0D, |
262 | &c6_00,&c12_00); |
263 | |
264 | /* LENNARD-JONES DISPERSION/REPULSION */ |
265 | |
266 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
267 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
268 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
269 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
270 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
271 | |
272 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
273 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
274 | |
275 | fscal = fvdw; |
276 | |
277 | /* Calculate temporary vectorial force */ |
278 | tx = _mm_mul_ps(fscal,dx00); |
279 | ty = _mm_mul_ps(fscal,dy00); |
280 | tz = _mm_mul_ps(fscal,dz00); |
281 | |
282 | /* Update vectorial force */ |
283 | fix0 = _mm_add_ps(fix0,tx); |
284 | fiy0 = _mm_add_ps(fiy0,ty); |
285 | fiz0 = _mm_add_ps(fiz0,tz); |
286 | |
287 | fjx0 = _mm_add_ps(fjx0,tx); |
288 | fjy0 = _mm_add_ps(fjy0,ty); |
289 | fjz0 = _mm_add_ps(fjz0,tz); |
290 | |
291 | /************************** |
292 | * CALCULATE INTERACTIONS * |
293 | **************************/ |
294 | |
295 | r10 = _mm_mul_ps(rsq10,rinv10); |
296 | |
297 | /* Compute parameters for interactions between i and j atoms */ |
298 | qq10 = _mm_mul_ps(iq1,jq0); |
299 | |
300 | /* EWALD ELECTROSTATICS */ |
301 | |
302 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
303 | ewrt = _mm_mul_ps(r10,ewtabscale); |
304 | ewitab = _mm_cvttps_epi32(ewrt); |
305 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
306 | ewitab = _mm_slli_epi32(ewitab,2); |
307 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
308 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
309 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
310 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
311 | _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); |
312 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
313 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
314 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
315 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
316 | |
317 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
318 | velecsum = _mm_add_ps(velecsum,velec); |
319 | |
320 | fscal = felec; |
321 | |
322 | /* Calculate temporary vectorial force */ |
323 | tx = _mm_mul_ps(fscal,dx10); |
324 | ty = _mm_mul_ps(fscal,dy10); |
325 | tz = _mm_mul_ps(fscal,dz10); |
326 | |
327 | /* Update vectorial force */ |
328 | fix1 = _mm_add_ps(fix1,tx); |
329 | fiy1 = _mm_add_ps(fiy1,ty); |
330 | fiz1 = _mm_add_ps(fiz1,tz); |
331 | |
332 | fjx0 = _mm_add_ps(fjx0,tx); |
333 | fjy0 = _mm_add_ps(fjy0,ty); |
334 | fjz0 = _mm_add_ps(fjz0,tz); |
335 | |
336 | /************************** |
337 | * CALCULATE INTERACTIONS * |
338 | **************************/ |
339 | |
340 | r20 = _mm_mul_ps(rsq20,rinv20); |
341 | |
342 | /* Compute parameters for interactions between i and j atoms */ |
343 | qq20 = _mm_mul_ps(iq2,jq0); |
344 | |
345 | /* EWALD ELECTROSTATICS */ |
346 | |
347 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
348 | ewrt = _mm_mul_ps(r20,ewtabscale); |
349 | ewitab = _mm_cvttps_epi32(ewrt); |
350 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
351 | ewitab = _mm_slli_epi32(ewitab,2); |
352 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
353 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
354 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
355 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
356 | _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); |
357 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
358 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
359 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
360 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
361 | |
362 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
363 | velecsum = _mm_add_ps(velecsum,velec); |
364 | |
365 | fscal = felec; |
366 | |
367 | /* Calculate temporary vectorial force */ |
368 | tx = _mm_mul_ps(fscal,dx20); |
369 | ty = _mm_mul_ps(fscal,dy20); |
370 | tz = _mm_mul_ps(fscal,dz20); |
371 | |
372 | /* Update vectorial force */ |
373 | fix2 = _mm_add_ps(fix2,tx); |
374 | fiy2 = _mm_add_ps(fiy2,ty); |
375 | fiz2 = _mm_add_ps(fiz2,tz); |
376 | |
377 | fjx0 = _mm_add_ps(fjx0,tx); |
378 | fjy0 = _mm_add_ps(fjy0,ty); |
379 | fjz0 = _mm_add_ps(fjz0,tz); |
380 | |
381 | /************************** |
382 | * CALCULATE INTERACTIONS * |
383 | **************************/ |
384 | |
385 | r30 = _mm_mul_ps(rsq30,rinv30); |
386 | |
387 | /* Compute parameters for interactions between i and j atoms */ |
388 | qq30 = _mm_mul_ps(iq3,jq0); |
389 | |
390 | /* EWALD ELECTROSTATICS */ |
391 | |
392 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
393 | ewrt = _mm_mul_ps(r30,ewtabscale); |
394 | ewitab = _mm_cvttps_epi32(ewrt); |
395 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
396 | ewitab = _mm_slli_epi32(ewitab,2); |
397 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
398 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
399 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
400 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
401 | _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); |
402 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
403 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
404 | velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec)); |
405 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
406 | |
407 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
408 | velecsum = _mm_add_ps(velecsum,velec); |
409 | |
410 | fscal = felec; |
411 | |
412 | /* Calculate temporary vectorial force */ |
413 | tx = _mm_mul_ps(fscal,dx30); |
414 | ty = _mm_mul_ps(fscal,dy30); |
415 | tz = _mm_mul_ps(fscal,dz30); |
416 | |
417 | /* Update vectorial force */ |
418 | fix3 = _mm_add_ps(fix3,tx); |
419 | fiy3 = _mm_add_ps(fiy3,ty); |
420 | fiz3 = _mm_add_ps(fiz3,tz); |
421 | |
422 | fjx0 = _mm_add_ps(fjx0,tx); |
423 | fjy0 = _mm_add_ps(fjy0,ty); |
424 | fjz0 = _mm_add_ps(fjz0,tz); |
425 | |
426 | fjptrA = f+j_coord_offsetA; |
427 | fjptrB = f+j_coord_offsetB; |
428 | fjptrC = f+j_coord_offsetC; |
429 | fjptrD = f+j_coord_offsetD; |
430 | |
431 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
432 | |
433 | /* Inner loop uses 155 flops */ |
434 | } |
435 | |
436 | if(jidx<j_index_end) |
437 | { |
438 | |
439 | /* Get j neighbor index, and coordinate index */ |
440 | jnrlistA = jjnr[jidx]; |
441 | jnrlistB = jjnr[jidx+1]; |
442 | jnrlistC = jjnr[jidx+2]; |
443 | jnrlistD = jjnr[jidx+3]; |
444 | /* Sign of each element will be negative for non-real atoms. |
445 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
446 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
447 | */ |
448 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
449 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
450 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
451 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
452 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
453 | j_coord_offsetA = DIM3*jnrA; |
454 | j_coord_offsetB = DIM3*jnrB; |
455 | j_coord_offsetC = DIM3*jnrC; |
456 | j_coord_offsetD = DIM3*jnrD; |
457 | |
458 | /* load j atom coordinates */ |
459 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
460 | x+j_coord_offsetC,x+j_coord_offsetD, |
461 | &jx0,&jy0,&jz0); |
462 | |
463 | /* Calculate displacement vector */ |
464 | dx00 = _mm_sub_ps(ix0,jx0); |
465 | dy00 = _mm_sub_ps(iy0,jy0); |
466 | dz00 = _mm_sub_ps(iz0,jz0); |
467 | dx10 = _mm_sub_ps(ix1,jx0); |
468 | dy10 = _mm_sub_ps(iy1,jy0); |
469 | dz10 = _mm_sub_ps(iz1,jz0); |
470 | dx20 = _mm_sub_ps(ix2,jx0); |
471 | dy20 = _mm_sub_ps(iy2,jy0); |
472 | dz20 = _mm_sub_ps(iz2,jz0); |
473 | dx30 = _mm_sub_ps(ix3,jx0); |
474 | dy30 = _mm_sub_ps(iy3,jy0); |
475 | dz30 = _mm_sub_ps(iz3,jz0); |
476 | |
477 | /* Calculate squared distance and things based on it */ |
478 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
479 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
480 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
481 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
482 | |
483 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
484 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
485 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
486 | |
487 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
488 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
489 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
490 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
491 | |
492 | /* Load parameters for j particles */ |
493 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
494 | charge+jnrC+0,charge+jnrD+0); |
495 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
496 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
497 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
498 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
499 | |
500 | fjx0 = _mm_setzero_ps(); |
501 | fjy0 = _mm_setzero_ps(); |
502 | fjz0 = _mm_setzero_ps(); |
503 | |
504 | /************************** |
505 | * CALCULATE INTERACTIONS * |
506 | **************************/ |
507 | |
508 | /* Compute parameters for interactions between i and j atoms */ |
509 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
510 | vdwparam+vdwioffset0+vdwjidx0B, |
511 | vdwparam+vdwioffset0+vdwjidx0C, |
512 | vdwparam+vdwioffset0+vdwjidx0D, |
513 | &c6_00,&c12_00); |
514 | |
515 | /* LENNARD-JONES DISPERSION/REPULSION */ |
516 | |
517 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
518 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
519 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
520 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
521 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
522 | |
523 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
524 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
525 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
526 | |
527 | fscal = fvdw; |
528 | |
529 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
530 | |
531 | /* Calculate temporary vectorial force */ |
532 | tx = _mm_mul_ps(fscal,dx00); |
533 | ty = _mm_mul_ps(fscal,dy00); |
534 | tz = _mm_mul_ps(fscal,dz00); |
535 | |
536 | /* Update vectorial force */ |
537 | fix0 = _mm_add_ps(fix0,tx); |
538 | fiy0 = _mm_add_ps(fiy0,ty); |
539 | fiz0 = _mm_add_ps(fiz0,tz); |
540 | |
541 | fjx0 = _mm_add_ps(fjx0,tx); |
542 | fjy0 = _mm_add_ps(fjy0,ty); |
543 | fjz0 = _mm_add_ps(fjz0,tz); |
544 | |
545 | /************************** |
546 | * CALCULATE INTERACTIONS * |
547 | **************************/ |
548 | |
549 | r10 = _mm_mul_ps(rsq10,rinv10); |
550 | r10 = _mm_andnot_ps(dummy_mask,r10); |
551 | |
552 | /* Compute parameters for interactions between i and j atoms */ |
553 | qq10 = _mm_mul_ps(iq1,jq0); |
554 | |
555 | /* EWALD ELECTROSTATICS */ |
556 | |
557 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
558 | ewrt = _mm_mul_ps(r10,ewtabscale); |
559 | ewitab = _mm_cvttps_epi32(ewrt); |
560 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
561 | ewitab = _mm_slli_epi32(ewitab,2); |
562 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
563 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
564 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
565 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
566 | _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); |
567 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
568 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
569 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
570 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
571 | |
572 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
573 | velec = _mm_andnot_ps(dummy_mask,velec); |
574 | velecsum = _mm_add_ps(velecsum,velec); |
575 | |
576 | fscal = felec; |
577 | |
578 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
579 | |
580 | /* Calculate temporary vectorial force */ |
581 | tx = _mm_mul_ps(fscal,dx10); |
582 | ty = _mm_mul_ps(fscal,dy10); |
583 | tz = _mm_mul_ps(fscal,dz10); |
584 | |
585 | /* Update vectorial force */ |
586 | fix1 = _mm_add_ps(fix1,tx); |
587 | fiy1 = _mm_add_ps(fiy1,ty); |
588 | fiz1 = _mm_add_ps(fiz1,tz); |
589 | |
590 | fjx0 = _mm_add_ps(fjx0,tx); |
591 | fjy0 = _mm_add_ps(fjy0,ty); |
592 | fjz0 = _mm_add_ps(fjz0,tz); |
593 | |
594 | /************************** |
595 | * CALCULATE INTERACTIONS * |
596 | **************************/ |
597 | |
598 | r20 = _mm_mul_ps(rsq20,rinv20); |
599 | r20 = _mm_andnot_ps(dummy_mask,r20); |
600 | |
601 | /* Compute parameters for interactions between i and j atoms */ |
602 | qq20 = _mm_mul_ps(iq2,jq0); |
603 | |
604 | /* EWALD ELECTROSTATICS */ |
605 | |
606 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
607 | ewrt = _mm_mul_ps(r20,ewtabscale); |
608 | ewitab = _mm_cvttps_epi32(ewrt); |
609 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
610 | ewitab = _mm_slli_epi32(ewitab,2); |
611 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
612 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
613 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
614 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
615 | _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); |
616 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
617 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
618 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
619 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
620 | |
621 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
622 | velec = _mm_andnot_ps(dummy_mask,velec); |
623 | velecsum = _mm_add_ps(velecsum,velec); |
624 | |
625 | fscal = felec; |
626 | |
627 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
628 | |
629 | /* Calculate temporary vectorial force */ |
630 | tx = _mm_mul_ps(fscal,dx20); |
631 | ty = _mm_mul_ps(fscal,dy20); |
632 | tz = _mm_mul_ps(fscal,dz20); |
633 | |
634 | /* Update vectorial force */ |
635 | fix2 = _mm_add_ps(fix2,tx); |
636 | fiy2 = _mm_add_ps(fiy2,ty); |
637 | fiz2 = _mm_add_ps(fiz2,tz); |
638 | |
639 | fjx0 = _mm_add_ps(fjx0,tx); |
640 | fjy0 = _mm_add_ps(fjy0,ty); |
641 | fjz0 = _mm_add_ps(fjz0,tz); |
642 | |
643 | /************************** |
644 | * CALCULATE INTERACTIONS * |
645 | **************************/ |
646 | |
647 | r30 = _mm_mul_ps(rsq30,rinv30); |
648 | r30 = _mm_andnot_ps(dummy_mask,r30); |
649 | |
650 | /* Compute parameters for interactions between i and j atoms */ |
651 | qq30 = _mm_mul_ps(iq3,jq0); |
652 | |
653 | /* EWALD ELECTROSTATICS */ |
654 | |
655 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
656 | ewrt = _mm_mul_ps(r30,ewtabscale); |
657 | ewitab = _mm_cvttps_epi32(ewrt); |
658 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
659 | ewitab = _mm_slli_epi32(ewitab,2); |
660 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
661 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
662 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
663 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
664 | _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); |
665 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
666 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
667 | velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec)); |
668 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
669 | |
670 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
671 | velec = _mm_andnot_ps(dummy_mask,velec); |
672 | velecsum = _mm_add_ps(velecsum,velec); |
673 | |
674 | fscal = felec; |
675 | |
676 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
677 | |
678 | /* Calculate temporary vectorial force */ |
679 | tx = _mm_mul_ps(fscal,dx30); |
680 | ty = _mm_mul_ps(fscal,dy30); |
681 | tz = _mm_mul_ps(fscal,dz30); |
682 | |
683 | /* Update vectorial force */ |
684 | fix3 = _mm_add_ps(fix3,tx); |
685 | fiy3 = _mm_add_ps(fiy3,ty); |
686 | fiz3 = _mm_add_ps(fiz3,tz); |
687 | |
688 | fjx0 = _mm_add_ps(fjx0,tx); |
689 | fjy0 = _mm_add_ps(fjy0,ty); |
690 | fjz0 = _mm_add_ps(fjz0,tz); |
691 | |
692 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
693 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
694 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
695 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
696 | |
697 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
698 | |
699 | /* Inner loop uses 158 flops */ |
700 | } |
701 | |
702 | /* End of innermost loop */ |
703 | |
704 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
705 | f+i_coord_offset,fshift+i_shift_offset); |
706 | |
707 | ggid = gid[iidx]; |
708 | /* Update potential energies */ |
709 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
710 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
711 | |
712 | /* Increment number of inner iterations */ |
713 | inneriter += j_index_end - j_index_start; |
714 | |
715 | /* Outer loop uses 26 flops */ |
716 | } |
717 | |
718 | /* Increment number of outer iterations */ |
719 | outeriter += nri; |
720 | |
721 | /* Update outer/inner flops */ |
722 | |
723 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*158)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*26 + inneriter *158; |
724 | } |
725 | /* |
726 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sse4_1_single |
727 | * Electrostatics interaction: Ewald |
728 | * VdW interaction: LennardJones |
729 | * Geometry: Water4-Particle |
730 | * Calculate force/pot: Force |
731 | */ |
732 | void |
733 | nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sse4_1_single |
734 | (t_nblist * gmx_restrict nlist, |
735 | rvec * gmx_restrict xx, |
736 | rvec * gmx_restrict ff, |
737 | t_forcerec * gmx_restrict fr, |
738 | t_mdatoms * gmx_restrict mdatoms, |
739 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
740 | t_nrnb * gmx_restrict nrnb) |
741 | { |
742 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
743 | * just 0 for non-waters. |
744 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
745 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
746 | */ |
747 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
748 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
749 | int jnrA,jnrB,jnrC,jnrD; |
750 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
751 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
752 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
753 | real rcutoff_scalar; |
754 | real *shiftvec,*fshift,*x,*f; |
755 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
756 | real scratch[4*DIM3]; |
757 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
758 | int vdwioffset0; |
759 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
760 | int vdwioffset1; |
761 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
762 | int vdwioffset2; |
763 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
764 | int vdwioffset3; |
765 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
766 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
767 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
768 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
769 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
770 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
771 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
772 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
773 | real *charge; |
774 | int nvdwtype; |
775 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
776 | int *vdwtype; |
777 | real *vdwparam; |
778 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
779 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
780 | __m128i ewitab; |
781 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
782 | real *ewtab; |
783 | __m128 dummy_mask,cutoff_mask; |
784 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
785 | __m128 one = _mm_set1_ps(1.0); |
786 | __m128 two = _mm_set1_ps(2.0); |
787 | x = xx[0]; |
788 | f = ff[0]; |
789 | |
790 | nri = nlist->nri; |
791 | iinr = nlist->iinr; |
792 | jindex = nlist->jindex; |
793 | jjnr = nlist->jjnr; |
794 | shiftidx = nlist->shift; |
795 | gid = nlist->gid; |
796 | shiftvec = fr->shift_vec[0]; |
797 | fshift = fr->fshift[0]; |
798 | facel = _mm_set1_ps(fr->epsfac); |
799 | charge = mdatoms->chargeA; |
800 | nvdwtype = fr->ntype; |
801 | vdwparam = fr->nbfp; |
802 | vdwtype = mdatoms->typeA; |
803 | |
804 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
805 | ewtab = fr->ic->tabq_coul_F; |
806 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
807 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
808 | |
809 | /* Setup water-specific parameters */ |
810 | inr = nlist->iinr[0]; |
811 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
812 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
813 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
814 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
815 | |
816 | /* Avoid stupid compiler warnings */ |
817 | jnrA = jnrB = jnrC = jnrD = 0; |
Value stored to 'jnrA' is never read | |
818 | j_coord_offsetA = 0; |
819 | j_coord_offsetB = 0; |
820 | j_coord_offsetC = 0; |
821 | j_coord_offsetD = 0; |
822 | |
823 | outeriter = 0; |
824 | inneriter = 0; |
825 | |
826 | for(iidx=0;iidx<4*DIM3;iidx++) |
827 | { |
828 | scratch[iidx] = 0.0; |
829 | } |
830 | |
831 | /* Start outer loop over neighborlists */ |
832 | for(iidx=0; iidx<nri; iidx++) |
833 | { |
834 | /* Load shift vector for this list */ |
835 | i_shift_offset = DIM3*shiftidx[iidx]; |
836 | |
837 | /* Load limits for loop over neighbors */ |
838 | j_index_start = jindex[iidx]; |
839 | j_index_end = jindex[iidx+1]; |
840 | |
841 | /* Get outer coordinate index */ |
842 | inr = iinr[iidx]; |
843 | i_coord_offset = DIM3*inr; |
844 | |
845 | /* Load i particle coords and add shift vector */ |
846 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
847 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
848 | |
849 | fix0 = _mm_setzero_ps(); |
850 | fiy0 = _mm_setzero_ps(); |
851 | fiz0 = _mm_setzero_ps(); |
852 | fix1 = _mm_setzero_ps(); |
853 | fiy1 = _mm_setzero_ps(); |
854 | fiz1 = _mm_setzero_ps(); |
855 | fix2 = _mm_setzero_ps(); |
856 | fiy2 = _mm_setzero_ps(); |
857 | fiz2 = _mm_setzero_ps(); |
858 | fix3 = _mm_setzero_ps(); |
859 | fiy3 = _mm_setzero_ps(); |
860 | fiz3 = _mm_setzero_ps(); |
861 | |
862 | /* Start inner kernel loop */ |
863 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
864 | { |
865 | |
866 | /* Get j neighbor index, and coordinate index */ |
867 | jnrA = jjnr[jidx]; |
868 | jnrB = jjnr[jidx+1]; |
869 | jnrC = jjnr[jidx+2]; |
870 | jnrD = jjnr[jidx+3]; |
871 | j_coord_offsetA = DIM3*jnrA; |
872 | j_coord_offsetB = DIM3*jnrB; |
873 | j_coord_offsetC = DIM3*jnrC; |
874 | j_coord_offsetD = DIM3*jnrD; |
875 | |
876 | /* load j atom coordinates */ |
877 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
878 | x+j_coord_offsetC,x+j_coord_offsetD, |
879 | &jx0,&jy0,&jz0); |
880 | |
881 | /* Calculate displacement vector */ |
882 | dx00 = _mm_sub_ps(ix0,jx0); |
883 | dy00 = _mm_sub_ps(iy0,jy0); |
884 | dz00 = _mm_sub_ps(iz0,jz0); |
885 | dx10 = _mm_sub_ps(ix1,jx0); |
886 | dy10 = _mm_sub_ps(iy1,jy0); |
887 | dz10 = _mm_sub_ps(iz1,jz0); |
888 | dx20 = _mm_sub_ps(ix2,jx0); |
889 | dy20 = _mm_sub_ps(iy2,jy0); |
890 | dz20 = _mm_sub_ps(iz2,jz0); |
891 | dx30 = _mm_sub_ps(ix3,jx0); |
892 | dy30 = _mm_sub_ps(iy3,jy0); |
893 | dz30 = _mm_sub_ps(iz3,jz0); |
894 | |
895 | /* Calculate squared distance and things based on it */ |
896 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
897 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
898 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
899 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
900 | |
901 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
902 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
903 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
904 | |
905 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
906 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
907 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
908 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
909 | |
910 | /* Load parameters for j particles */ |
911 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
912 | charge+jnrC+0,charge+jnrD+0); |
913 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
914 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
915 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
916 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
917 | |
918 | fjx0 = _mm_setzero_ps(); |
919 | fjy0 = _mm_setzero_ps(); |
920 | fjz0 = _mm_setzero_ps(); |
921 | |
922 | /************************** |
923 | * CALCULATE INTERACTIONS * |
924 | **************************/ |
925 | |
926 | /* Compute parameters for interactions between i and j atoms */ |
927 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
928 | vdwparam+vdwioffset0+vdwjidx0B, |
929 | vdwparam+vdwioffset0+vdwjidx0C, |
930 | vdwparam+vdwioffset0+vdwjidx0D, |
931 | &c6_00,&c12_00); |
932 | |
933 | /* LENNARD-JONES DISPERSION/REPULSION */ |
934 | |
935 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
936 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
937 | |
938 | fscal = fvdw; |
939 | |
940 | /* Calculate temporary vectorial force */ |
941 | tx = _mm_mul_ps(fscal,dx00); |
942 | ty = _mm_mul_ps(fscal,dy00); |
943 | tz = _mm_mul_ps(fscal,dz00); |
944 | |
945 | /* Update vectorial force */ |
946 | fix0 = _mm_add_ps(fix0,tx); |
947 | fiy0 = _mm_add_ps(fiy0,ty); |
948 | fiz0 = _mm_add_ps(fiz0,tz); |
949 | |
950 | fjx0 = _mm_add_ps(fjx0,tx); |
951 | fjy0 = _mm_add_ps(fjy0,ty); |
952 | fjz0 = _mm_add_ps(fjz0,tz); |
953 | |
954 | /************************** |
955 | * CALCULATE INTERACTIONS * |
956 | **************************/ |
957 | |
958 | r10 = _mm_mul_ps(rsq10,rinv10); |
959 | |
960 | /* Compute parameters for interactions between i and j atoms */ |
961 | qq10 = _mm_mul_ps(iq1,jq0); |
962 | |
963 | /* EWALD ELECTROSTATICS */ |
964 | |
965 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
966 | ewrt = _mm_mul_ps(r10,ewtabscale); |
967 | ewitab = _mm_cvttps_epi32(ewrt); |
968 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
969 | 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];})), |
970 | 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];})), |
971 | &ewtabF,&ewtabFn); |
972 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
973 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
974 | |
975 | fscal = felec; |
976 | |
977 | /* Calculate temporary vectorial force */ |
978 | tx = _mm_mul_ps(fscal,dx10); |
979 | ty = _mm_mul_ps(fscal,dy10); |
980 | tz = _mm_mul_ps(fscal,dz10); |
981 | |
982 | /* Update vectorial force */ |
983 | fix1 = _mm_add_ps(fix1,tx); |
984 | fiy1 = _mm_add_ps(fiy1,ty); |
985 | fiz1 = _mm_add_ps(fiz1,tz); |
986 | |
987 | fjx0 = _mm_add_ps(fjx0,tx); |
988 | fjy0 = _mm_add_ps(fjy0,ty); |
989 | fjz0 = _mm_add_ps(fjz0,tz); |
990 | |
991 | /************************** |
992 | * CALCULATE INTERACTIONS * |
993 | **************************/ |
994 | |
995 | r20 = _mm_mul_ps(rsq20,rinv20); |
996 | |
997 | /* Compute parameters for interactions between i and j atoms */ |
998 | qq20 = _mm_mul_ps(iq2,jq0); |
999 | |
1000 | /* EWALD ELECTROSTATICS */ |
1001 | |
1002 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1003 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1004 | ewitab = _mm_cvttps_epi32(ewrt); |
1005 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1006 | 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];})), |
1007 | 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];})), |
1008 | &ewtabF,&ewtabFn); |
1009 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1010 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1011 | |
1012 | fscal = felec; |
1013 | |
1014 | /* Calculate temporary vectorial force */ |
1015 | tx = _mm_mul_ps(fscal,dx20); |
1016 | ty = _mm_mul_ps(fscal,dy20); |
1017 | tz = _mm_mul_ps(fscal,dz20); |
1018 | |
1019 | /* Update vectorial force */ |
1020 | fix2 = _mm_add_ps(fix2,tx); |
1021 | fiy2 = _mm_add_ps(fiy2,ty); |
1022 | fiz2 = _mm_add_ps(fiz2,tz); |
1023 | |
1024 | fjx0 = _mm_add_ps(fjx0,tx); |
1025 | fjy0 = _mm_add_ps(fjy0,ty); |
1026 | fjz0 = _mm_add_ps(fjz0,tz); |
1027 | |
1028 | /************************** |
1029 | * CALCULATE INTERACTIONS * |
1030 | **************************/ |
1031 | |
1032 | r30 = _mm_mul_ps(rsq30,rinv30); |
1033 | |
1034 | /* Compute parameters for interactions between i and j atoms */ |
1035 | qq30 = _mm_mul_ps(iq3,jq0); |
1036 | |
1037 | /* EWALD ELECTROSTATICS */ |
1038 | |
1039 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1040 | ewrt = _mm_mul_ps(r30,ewtabscale); |
1041 | ewitab = _mm_cvttps_epi32(ewrt); |
1042 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1043 | 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];})), |
1044 | 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];})), |
1045 | &ewtabF,&ewtabFn); |
1046 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1047 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
1048 | |
1049 | fscal = felec; |
1050 | |
1051 | /* Calculate temporary vectorial force */ |
1052 | tx = _mm_mul_ps(fscal,dx30); |
1053 | ty = _mm_mul_ps(fscal,dy30); |
1054 | tz = _mm_mul_ps(fscal,dz30); |
1055 | |
1056 | /* Update vectorial force */ |
1057 | fix3 = _mm_add_ps(fix3,tx); |
1058 | fiy3 = _mm_add_ps(fiy3,ty); |
1059 | fiz3 = _mm_add_ps(fiz3,tz); |
1060 | |
1061 | fjx0 = _mm_add_ps(fjx0,tx); |
1062 | fjy0 = _mm_add_ps(fjy0,ty); |
1063 | fjz0 = _mm_add_ps(fjz0,tz); |
1064 | |
1065 | fjptrA = f+j_coord_offsetA; |
1066 | fjptrB = f+j_coord_offsetB; |
1067 | fjptrC = f+j_coord_offsetC; |
1068 | fjptrD = f+j_coord_offsetD; |
1069 | |
1070 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1071 | |
1072 | /* Inner loop uses 135 flops */ |
1073 | } |
1074 | |
1075 | if(jidx<j_index_end) |
1076 | { |
1077 | |
1078 | /* Get j neighbor index, and coordinate index */ |
1079 | jnrlistA = jjnr[jidx]; |
1080 | jnrlistB = jjnr[jidx+1]; |
1081 | jnrlistC = jjnr[jidx+2]; |
1082 | jnrlistD = jjnr[jidx+3]; |
1083 | /* Sign of each element will be negative for non-real atoms. |
1084 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1085 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1086 | */ |
1087 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1088 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1089 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1090 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1091 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1092 | j_coord_offsetA = DIM3*jnrA; |
1093 | j_coord_offsetB = DIM3*jnrB; |
1094 | j_coord_offsetC = DIM3*jnrC; |
1095 | j_coord_offsetD = DIM3*jnrD; |
1096 | |
1097 | /* load j atom coordinates */ |
1098 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1099 | x+j_coord_offsetC,x+j_coord_offsetD, |
1100 | &jx0,&jy0,&jz0); |
1101 | |
1102 | /* Calculate displacement vector */ |
1103 | dx00 = _mm_sub_ps(ix0,jx0); |
1104 | dy00 = _mm_sub_ps(iy0,jy0); |
1105 | dz00 = _mm_sub_ps(iz0,jz0); |
1106 | dx10 = _mm_sub_ps(ix1,jx0); |
1107 | dy10 = _mm_sub_ps(iy1,jy0); |
1108 | dz10 = _mm_sub_ps(iz1,jz0); |
1109 | dx20 = _mm_sub_ps(ix2,jx0); |
1110 | dy20 = _mm_sub_ps(iy2,jy0); |
1111 | dz20 = _mm_sub_ps(iz2,jz0); |
1112 | dx30 = _mm_sub_ps(ix3,jx0); |
1113 | dy30 = _mm_sub_ps(iy3,jy0); |
1114 | dz30 = _mm_sub_ps(iz3,jz0); |
1115 | |
1116 | /* Calculate squared distance and things based on it */ |
1117 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1118 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1119 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1120 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
1121 | |
1122 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1123 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1124 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1125 | |
1126 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
1127 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1128 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1129 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
1130 | |
1131 | /* Load parameters for j particles */ |
1132 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1133 | charge+jnrC+0,charge+jnrD+0); |
1134 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1135 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1136 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1137 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1138 | |
1139 | fjx0 = _mm_setzero_ps(); |
1140 | fjy0 = _mm_setzero_ps(); |
1141 | fjz0 = _mm_setzero_ps(); |
1142 | |
1143 | /************************** |
1144 | * CALCULATE INTERACTIONS * |
1145 | **************************/ |
1146 | |
1147 | /* Compute parameters for interactions between i and j atoms */ |
1148 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1149 | vdwparam+vdwioffset0+vdwjidx0B, |
1150 | vdwparam+vdwioffset0+vdwjidx0C, |
1151 | vdwparam+vdwioffset0+vdwjidx0D, |
1152 | &c6_00,&c12_00); |
1153 | |
1154 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1155 | |
1156 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1157 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1158 | |
1159 | fscal = fvdw; |
1160 | |
1161 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1162 | |
1163 | /* Calculate temporary vectorial force */ |
1164 | tx = _mm_mul_ps(fscal,dx00); |
1165 | ty = _mm_mul_ps(fscal,dy00); |
1166 | tz = _mm_mul_ps(fscal,dz00); |
1167 | |
1168 | /* Update vectorial force */ |
1169 | fix0 = _mm_add_ps(fix0,tx); |
1170 | fiy0 = _mm_add_ps(fiy0,ty); |
1171 | fiz0 = _mm_add_ps(fiz0,tz); |
1172 | |
1173 | fjx0 = _mm_add_ps(fjx0,tx); |
1174 | fjy0 = _mm_add_ps(fjy0,ty); |
1175 | fjz0 = _mm_add_ps(fjz0,tz); |
1176 | |
1177 | /************************** |
1178 | * CALCULATE INTERACTIONS * |
1179 | **************************/ |
1180 | |
1181 | r10 = _mm_mul_ps(rsq10,rinv10); |
1182 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1183 | |
1184 | /* Compute parameters for interactions between i and j atoms */ |
1185 | qq10 = _mm_mul_ps(iq1,jq0); |
1186 | |
1187 | /* EWALD ELECTROSTATICS */ |
1188 | |
1189 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1190 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1191 | ewitab = _mm_cvttps_epi32(ewrt); |
1192 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1193 | 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];})), |
1194 | 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];})), |
1195 | &ewtabF,&ewtabFn); |
1196 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1197 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1198 | |
1199 | fscal = felec; |
1200 | |
1201 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1202 | |
1203 | /* Calculate temporary vectorial force */ |
1204 | tx = _mm_mul_ps(fscal,dx10); |
1205 | ty = _mm_mul_ps(fscal,dy10); |
1206 | tz = _mm_mul_ps(fscal,dz10); |
1207 | |
1208 | /* Update vectorial force */ |
1209 | fix1 = _mm_add_ps(fix1,tx); |
1210 | fiy1 = _mm_add_ps(fiy1,ty); |
1211 | fiz1 = _mm_add_ps(fiz1,tz); |
1212 | |
1213 | fjx0 = _mm_add_ps(fjx0,tx); |
1214 | fjy0 = _mm_add_ps(fjy0,ty); |
1215 | fjz0 = _mm_add_ps(fjz0,tz); |
1216 | |
1217 | /************************** |
1218 | * CALCULATE INTERACTIONS * |
1219 | **************************/ |
1220 | |
1221 | r20 = _mm_mul_ps(rsq20,rinv20); |
1222 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1223 | |
1224 | /* Compute parameters for interactions between i and j atoms */ |
1225 | qq20 = _mm_mul_ps(iq2,jq0); |
1226 | |
1227 | /* EWALD ELECTROSTATICS */ |
1228 | |
1229 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1230 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1231 | ewitab = _mm_cvttps_epi32(ewrt); |
1232 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1233 | 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];})), |
1234 | 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];})), |
1235 | &ewtabF,&ewtabFn); |
1236 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1237 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1238 | |
1239 | fscal = felec; |
1240 | |
1241 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1242 | |
1243 | /* Calculate temporary vectorial force */ |
1244 | tx = _mm_mul_ps(fscal,dx20); |
1245 | ty = _mm_mul_ps(fscal,dy20); |
1246 | tz = _mm_mul_ps(fscal,dz20); |
1247 | |
1248 | /* Update vectorial force */ |
1249 | fix2 = _mm_add_ps(fix2,tx); |
1250 | fiy2 = _mm_add_ps(fiy2,ty); |
1251 | fiz2 = _mm_add_ps(fiz2,tz); |
1252 | |
1253 | fjx0 = _mm_add_ps(fjx0,tx); |
1254 | fjy0 = _mm_add_ps(fjy0,ty); |
1255 | fjz0 = _mm_add_ps(fjz0,tz); |
1256 | |
1257 | /************************** |
1258 | * CALCULATE INTERACTIONS * |
1259 | **************************/ |
1260 | |
1261 | r30 = _mm_mul_ps(rsq30,rinv30); |
1262 | r30 = _mm_andnot_ps(dummy_mask,r30); |
1263 | |
1264 | /* Compute parameters for interactions between i and j atoms */ |
1265 | qq30 = _mm_mul_ps(iq3,jq0); |
1266 | |
1267 | /* EWALD ELECTROSTATICS */ |
1268 | |
1269 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1270 | ewrt = _mm_mul_ps(r30,ewtabscale); |
1271 | ewitab = _mm_cvttps_epi32(ewrt); |
1272 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1273 | 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];})), |
1274 | 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];})), |
1275 | &ewtabF,&ewtabFn); |
1276 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1277 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
1278 | |
1279 | fscal = felec; |
1280 | |
1281 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1282 | |
1283 | /* Calculate temporary vectorial force */ |
1284 | tx = _mm_mul_ps(fscal,dx30); |
1285 | ty = _mm_mul_ps(fscal,dy30); |
1286 | tz = _mm_mul_ps(fscal,dz30); |
1287 | |
1288 | /* Update vectorial force */ |
1289 | fix3 = _mm_add_ps(fix3,tx); |
1290 | fiy3 = _mm_add_ps(fiy3,ty); |
1291 | fiz3 = _mm_add_ps(fiz3,tz); |
1292 | |
1293 | fjx0 = _mm_add_ps(fjx0,tx); |
1294 | fjy0 = _mm_add_ps(fjy0,ty); |
1295 | fjz0 = _mm_add_ps(fjz0,tz); |
1296 | |
1297 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1298 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1299 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1300 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1301 | |
1302 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1303 | |
1304 | /* Inner loop uses 138 flops */ |
1305 | } |
1306 | |
1307 | /* End of innermost loop */ |
1308 | |
1309 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1310 | f+i_coord_offset,fshift+i_shift_offset); |
1311 | |
1312 | /* Increment number of inner iterations */ |
1313 | inneriter += j_index_end - j_index_start; |
1314 | |
1315 | /* Outer loop uses 24 flops */ |
1316 | } |
1317 | |
1318 | /* Increment number of outer iterations */ |
1319 | outeriter += nri; |
1320 | |
1321 | /* Update outer/inner flops */ |
1322 | |
1323 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*138)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*24 + inneriter *138; |
1324 | } |