File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_sse4_1_single.c |
Location: | line 167, column 5 |
Description: | Value stored to 'j_coord_offsetA' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_sse4_1_single |
54 | * Electrostatics interaction: Coulomb |
55 | * VdW interaction: CubicSplineTable |
56 | * Geometry: Water3-Water3 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
94 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
95 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
96 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
97 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
98 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
99 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
100 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
101 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
102 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
103 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
104 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
105 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
106 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
107 | real *charge; |
108 | int nvdwtype; |
109 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
110 | int *vdwtype; |
111 | real *vdwparam; |
112 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
113 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
114 | __m128i vfitab; |
115 | __m128i ifour = _mm_set1_epi32(4); |
116 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
117 | real *vftab; |
118 | __m128 dummy_mask,cutoff_mask; |
119 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
120 | __m128 one = _mm_set1_ps(1.0); |
121 | __m128 two = _mm_set1_ps(2.0); |
122 | x = xx[0]; |
123 | f = ff[0]; |
124 | |
125 | nri = nlist->nri; |
126 | iinr = nlist->iinr; |
127 | jindex = nlist->jindex; |
128 | jjnr = nlist->jjnr; |
129 | shiftidx = nlist->shift; |
130 | gid = nlist->gid; |
131 | shiftvec = fr->shift_vec[0]; |
132 | fshift = fr->fshift[0]; |
133 | facel = _mm_set1_ps(fr->epsfac); |
134 | charge = mdatoms->chargeA; |
135 | nvdwtype = fr->ntype; |
136 | vdwparam = fr->nbfp; |
137 | vdwtype = mdatoms->typeA; |
138 | |
139 | vftab = kernel_data->table_vdw->data; |
140 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
141 | |
142 | /* Setup water-specific parameters */ |
143 | inr = nlist->iinr[0]; |
144 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
145 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
146 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
147 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
148 | |
149 | jq0 = _mm_set1_ps(charge[inr+0]); |
150 | jq1 = _mm_set1_ps(charge[inr+1]); |
151 | jq2 = _mm_set1_ps(charge[inr+2]); |
152 | vdwjidx0A = 2*vdwtype[inr+0]; |
153 | qq00 = _mm_mul_ps(iq0,jq0); |
154 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
155 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
156 | qq01 = _mm_mul_ps(iq0,jq1); |
157 | qq02 = _mm_mul_ps(iq0,jq2); |
158 | qq10 = _mm_mul_ps(iq1,jq0); |
159 | qq11 = _mm_mul_ps(iq1,jq1); |
160 | qq12 = _mm_mul_ps(iq1,jq2); |
161 | qq20 = _mm_mul_ps(iq2,jq0); |
162 | qq21 = _mm_mul_ps(iq2,jq1); |
163 | qq22 = _mm_mul_ps(iq2,jq2); |
164 | |
165 | /* Avoid stupid compiler warnings */ |
166 | jnrA = jnrB = jnrC = jnrD = 0; |
167 | j_coord_offsetA = 0; |
Value stored to 'j_coord_offsetA' is never read | |
168 | j_coord_offsetB = 0; |
169 | j_coord_offsetC = 0; |
170 | j_coord_offsetD = 0; |
171 | |
172 | outeriter = 0; |
173 | inneriter = 0; |
174 | |
175 | for(iidx=0;iidx<4*DIM3;iidx++) |
176 | { |
177 | scratch[iidx] = 0.0; |
178 | } |
179 | |
180 | /* Start outer loop over neighborlists */ |
181 | for(iidx=0; iidx<nri; iidx++) |
182 | { |
183 | /* Load shift vector for this list */ |
184 | i_shift_offset = DIM3*shiftidx[iidx]; |
185 | |
186 | /* Load limits for loop over neighbors */ |
187 | j_index_start = jindex[iidx]; |
188 | j_index_end = jindex[iidx+1]; |
189 | |
190 | /* Get outer coordinate index */ |
191 | inr = iinr[iidx]; |
192 | i_coord_offset = DIM3*inr; |
193 | |
194 | /* Load i particle coords and add shift vector */ |
195 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
196 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
197 | |
198 | fix0 = _mm_setzero_ps(); |
199 | fiy0 = _mm_setzero_ps(); |
200 | fiz0 = _mm_setzero_ps(); |
201 | fix1 = _mm_setzero_ps(); |
202 | fiy1 = _mm_setzero_ps(); |
203 | fiz1 = _mm_setzero_ps(); |
204 | fix2 = _mm_setzero_ps(); |
205 | fiy2 = _mm_setzero_ps(); |
206 | fiz2 = _mm_setzero_ps(); |
207 | |
208 | /* Reset potential sums */ |
209 | velecsum = _mm_setzero_ps(); |
210 | vvdwsum = _mm_setzero_ps(); |
211 | |
212 | /* Start inner kernel loop */ |
213 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
214 | { |
215 | |
216 | /* Get j neighbor index, and coordinate index */ |
217 | jnrA = jjnr[jidx]; |
218 | jnrB = jjnr[jidx+1]; |
219 | jnrC = jjnr[jidx+2]; |
220 | jnrD = jjnr[jidx+3]; |
221 | j_coord_offsetA = DIM3*jnrA; |
222 | j_coord_offsetB = DIM3*jnrB; |
223 | j_coord_offsetC = DIM3*jnrC; |
224 | j_coord_offsetD = DIM3*jnrD; |
225 | |
226 | /* load j atom coordinates */ |
227 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
228 | x+j_coord_offsetC,x+j_coord_offsetD, |
229 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
230 | |
231 | /* Calculate displacement vector */ |
232 | dx00 = _mm_sub_ps(ix0,jx0); |
233 | dy00 = _mm_sub_ps(iy0,jy0); |
234 | dz00 = _mm_sub_ps(iz0,jz0); |
235 | dx01 = _mm_sub_ps(ix0,jx1); |
236 | dy01 = _mm_sub_ps(iy0,jy1); |
237 | dz01 = _mm_sub_ps(iz0,jz1); |
238 | dx02 = _mm_sub_ps(ix0,jx2); |
239 | dy02 = _mm_sub_ps(iy0,jy2); |
240 | dz02 = _mm_sub_ps(iz0,jz2); |
241 | dx10 = _mm_sub_ps(ix1,jx0); |
242 | dy10 = _mm_sub_ps(iy1,jy0); |
243 | dz10 = _mm_sub_ps(iz1,jz0); |
244 | dx11 = _mm_sub_ps(ix1,jx1); |
245 | dy11 = _mm_sub_ps(iy1,jy1); |
246 | dz11 = _mm_sub_ps(iz1,jz1); |
247 | dx12 = _mm_sub_ps(ix1,jx2); |
248 | dy12 = _mm_sub_ps(iy1,jy2); |
249 | dz12 = _mm_sub_ps(iz1,jz2); |
250 | dx20 = _mm_sub_ps(ix2,jx0); |
251 | dy20 = _mm_sub_ps(iy2,jy0); |
252 | dz20 = _mm_sub_ps(iz2,jz0); |
253 | dx21 = _mm_sub_ps(ix2,jx1); |
254 | dy21 = _mm_sub_ps(iy2,jy1); |
255 | dz21 = _mm_sub_ps(iz2,jz1); |
256 | dx22 = _mm_sub_ps(ix2,jx2); |
257 | dy22 = _mm_sub_ps(iy2,jy2); |
258 | dz22 = _mm_sub_ps(iz2,jz2); |
259 | |
260 | /* Calculate squared distance and things based on it */ |
261 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
262 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
263 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
264 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
265 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
266 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
267 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
268 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
269 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
270 | |
271 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
272 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
273 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
274 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
275 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
276 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
277 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
278 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
279 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
280 | |
281 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
282 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
283 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
284 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
285 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
286 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
287 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
288 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
289 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
290 | |
291 | fjx0 = _mm_setzero_ps(); |
292 | fjy0 = _mm_setzero_ps(); |
293 | fjz0 = _mm_setzero_ps(); |
294 | fjx1 = _mm_setzero_ps(); |
295 | fjy1 = _mm_setzero_ps(); |
296 | fjz1 = _mm_setzero_ps(); |
297 | fjx2 = _mm_setzero_ps(); |
298 | fjy2 = _mm_setzero_ps(); |
299 | fjz2 = _mm_setzero_ps(); |
300 | |
301 | /************************** |
302 | * CALCULATE INTERACTIONS * |
303 | **************************/ |
304 | |
305 | r00 = _mm_mul_ps(rsq00,rinv00); |
306 | |
307 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
308 | rt = _mm_mul_ps(r00,vftabscale); |
309 | vfitab = _mm_cvttps_epi32(rt); |
310 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
311 | vfitab = _mm_slli_epi32(vfitab,3); |
312 | |
313 | /* COULOMB ELECTROSTATICS */ |
314 | velec = _mm_mul_ps(qq00,rinv00); |
315 | felec = _mm_mul_ps(velec,rinvsq00); |
316 | |
317 | /* CUBIC SPLINE TABLE DISPERSION */ |
318 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
319 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
320 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
321 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
322 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
323 | Heps = _mm_mul_ps(vfeps,H); |
324 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
325 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
326 | vvdw6 = _mm_mul_ps(c6_00,VV); |
327 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
328 | fvdw6 = _mm_mul_ps(c6_00,FF); |
329 | |
330 | /* CUBIC SPLINE TABLE REPULSION */ |
331 | vfitab = _mm_add_epi32(vfitab,ifour); |
332 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
333 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
334 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
335 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
336 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
337 | Heps = _mm_mul_ps(vfeps,H); |
338 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
339 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
340 | vvdw12 = _mm_mul_ps(c12_00,VV); |
341 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
342 | fvdw12 = _mm_mul_ps(c12_00,FF); |
343 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
344 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
345 | |
346 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
347 | velecsum = _mm_add_ps(velecsum,velec); |
348 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
349 | |
350 | fscal = _mm_add_ps(felec,fvdw); |
351 | |
352 | /* Calculate temporary vectorial force */ |
353 | tx = _mm_mul_ps(fscal,dx00); |
354 | ty = _mm_mul_ps(fscal,dy00); |
355 | tz = _mm_mul_ps(fscal,dz00); |
356 | |
357 | /* Update vectorial force */ |
358 | fix0 = _mm_add_ps(fix0,tx); |
359 | fiy0 = _mm_add_ps(fiy0,ty); |
360 | fiz0 = _mm_add_ps(fiz0,tz); |
361 | |
362 | fjx0 = _mm_add_ps(fjx0,tx); |
363 | fjy0 = _mm_add_ps(fjy0,ty); |
364 | fjz0 = _mm_add_ps(fjz0,tz); |
365 | |
366 | /************************** |
367 | * CALCULATE INTERACTIONS * |
368 | **************************/ |
369 | |
370 | /* COULOMB ELECTROSTATICS */ |
371 | velec = _mm_mul_ps(qq01,rinv01); |
372 | felec = _mm_mul_ps(velec,rinvsq01); |
373 | |
374 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
375 | velecsum = _mm_add_ps(velecsum,velec); |
376 | |
377 | fscal = felec; |
378 | |
379 | /* Calculate temporary vectorial force */ |
380 | tx = _mm_mul_ps(fscal,dx01); |
381 | ty = _mm_mul_ps(fscal,dy01); |
382 | tz = _mm_mul_ps(fscal,dz01); |
383 | |
384 | /* Update vectorial force */ |
385 | fix0 = _mm_add_ps(fix0,tx); |
386 | fiy0 = _mm_add_ps(fiy0,ty); |
387 | fiz0 = _mm_add_ps(fiz0,tz); |
388 | |
389 | fjx1 = _mm_add_ps(fjx1,tx); |
390 | fjy1 = _mm_add_ps(fjy1,ty); |
391 | fjz1 = _mm_add_ps(fjz1,tz); |
392 | |
393 | /************************** |
394 | * CALCULATE INTERACTIONS * |
395 | **************************/ |
396 | |
397 | /* COULOMB ELECTROSTATICS */ |
398 | velec = _mm_mul_ps(qq02,rinv02); |
399 | felec = _mm_mul_ps(velec,rinvsq02); |
400 | |
401 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
402 | velecsum = _mm_add_ps(velecsum,velec); |
403 | |
404 | fscal = felec; |
405 | |
406 | /* Calculate temporary vectorial force */ |
407 | tx = _mm_mul_ps(fscal,dx02); |
408 | ty = _mm_mul_ps(fscal,dy02); |
409 | tz = _mm_mul_ps(fscal,dz02); |
410 | |
411 | /* Update vectorial force */ |
412 | fix0 = _mm_add_ps(fix0,tx); |
413 | fiy0 = _mm_add_ps(fiy0,ty); |
414 | fiz0 = _mm_add_ps(fiz0,tz); |
415 | |
416 | fjx2 = _mm_add_ps(fjx2,tx); |
417 | fjy2 = _mm_add_ps(fjy2,ty); |
418 | fjz2 = _mm_add_ps(fjz2,tz); |
419 | |
420 | /************************** |
421 | * CALCULATE INTERACTIONS * |
422 | **************************/ |
423 | |
424 | /* COULOMB ELECTROSTATICS */ |
425 | velec = _mm_mul_ps(qq10,rinv10); |
426 | felec = _mm_mul_ps(velec,rinvsq10); |
427 | |
428 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
429 | velecsum = _mm_add_ps(velecsum,velec); |
430 | |
431 | fscal = felec; |
432 | |
433 | /* Calculate temporary vectorial force */ |
434 | tx = _mm_mul_ps(fscal,dx10); |
435 | ty = _mm_mul_ps(fscal,dy10); |
436 | tz = _mm_mul_ps(fscal,dz10); |
437 | |
438 | /* Update vectorial force */ |
439 | fix1 = _mm_add_ps(fix1,tx); |
440 | fiy1 = _mm_add_ps(fiy1,ty); |
441 | fiz1 = _mm_add_ps(fiz1,tz); |
442 | |
443 | fjx0 = _mm_add_ps(fjx0,tx); |
444 | fjy0 = _mm_add_ps(fjy0,ty); |
445 | fjz0 = _mm_add_ps(fjz0,tz); |
446 | |
447 | /************************** |
448 | * CALCULATE INTERACTIONS * |
449 | **************************/ |
450 | |
451 | /* COULOMB ELECTROSTATICS */ |
452 | velec = _mm_mul_ps(qq11,rinv11); |
453 | felec = _mm_mul_ps(velec,rinvsq11); |
454 | |
455 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
456 | velecsum = _mm_add_ps(velecsum,velec); |
457 | |
458 | fscal = felec; |
459 | |
460 | /* Calculate temporary vectorial force */ |
461 | tx = _mm_mul_ps(fscal,dx11); |
462 | ty = _mm_mul_ps(fscal,dy11); |
463 | tz = _mm_mul_ps(fscal,dz11); |
464 | |
465 | /* Update vectorial force */ |
466 | fix1 = _mm_add_ps(fix1,tx); |
467 | fiy1 = _mm_add_ps(fiy1,ty); |
468 | fiz1 = _mm_add_ps(fiz1,tz); |
469 | |
470 | fjx1 = _mm_add_ps(fjx1,tx); |
471 | fjy1 = _mm_add_ps(fjy1,ty); |
472 | fjz1 = _mm_add_ps(fjz1,tz); |
473 | |
474 | /************************** |
475 | * CALCULATE INTERACTIONS * |
476 | **************************/ |
477 | |
478 | /* COULOMB ELECTROSTATICS */ |
479 | velec = _mm_mul_ps(qq12,rinv12); |
480 | felec = _mm_mul_ps(velec,rinvsq12); |
481 | |
482 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
483 | velecsum = _mm_add_ps(velecsum,velec); |
484 | |
485 | fscal = felec; |
486 | |
487 | /* Calculate temporary vectorial force */ |
488 | tx = _mm_mul_ps(fscal,dx12); |
489 | ty = _mm_mul_ps(fscal,dy12); |
490 | tz = _mm_mul_ps(fscal,dz12); |
491 | |
492 | /* Update vectorial force */ |
493 | fix1 = _mm_add_ps(fix1,tx); |
494 | fiy1 = _mm_add_ps(fiy1,ty); |
495 | fiz1 = _mm_add_ps(fiz1,tz); |
496 | |
497 | fjx2 = _mm_add_ps(fjx2,tx); |
498 | fjy2 = _mm_add_ps(fjy2,ty); |
499 | fjz2 = _mm_add_ps(fjz2,tz); |
500 | |
501 | /************************** |
502 | * CALCULATE INTERACTIONS * |
503 | **************************/ |
504 | |
505 | /* COULOMB ELECTROSTATICS */ |
506 | velec = _mm_mul_ps(qq20,rinv20); |
507 | felec = _mm_mul_ps(velec,rinvsq20); |
508 | |
509 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
510 | velecsum = _mm_add_ps(velecsum,velec); |
511 | |
512 | fscal = felec; |
513 | |
514 | /* Calculate temporary vectorial force */ |
515 | tx = _mm_mul_ps(fscal,dx20); |
516 | ty = _mm_mul_ps(fscal,dy20); |
517 | tz = _mm_mul_ps(fscal,dz20); |
518 | |
519 | /* Update vectorial force */ |
520 | fix2 = _mm_add_ps(fix2,tx); |
521 | fiy2 = _mm_add_ps(fiy2,ty); |
522 | fiz2 = _mm_add_ps(fiz2,tz); |
523 | |
524 | fjx0 = _mm_add_ps(fjx0,tx); |
525 | fjy0 = _mm_add_ps(fjy0,ty); |
526 | fjz0 = _mm_add_ps(fjz0,tz); |
527 | |
528 | /************************** |
529 | * CALCULATE INTERACTIONS * |
530 | **************************/ |
531 | |
532 | /* COULOMB ELECTROSTATICS */ |
533 | velec = _mm_mul_ps(qq21,rinv21); |
534 | felec = _mm_mul_ps(velec,rinvsq21); |
535 | |
536 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
537 | velecsum = _mm_add_ps(velecsum,velec); |
538 | |
539 | fscal = felec; |
540 | |
541 | /* Calculate temporary vectorial force */ |
542 | tx = _mm_mul_ps(fscal,dx21); |
543 | ty = _mm_mul_ps(fscal,dy21); |
544 | tz = _mm_mul_ps(fscal,dz21); |
545 | |
546 | /* Update vectorial force */ |
547 | fix2 = _mm_add_ps(fix2,tx); |
548 | fiy2 = _mm_add_ps(fiy2,ty); |
549 | fiz2 = _mm_add_ps(fiz2,tz); |
550 | |
551 | fjx1 = _mm_add_ps(fjx1,tx); |
552 | fjy1 = _mm_add_ps(fjy1,ty); |
553 | fjz1 = _mm_add_ps(fjz1,tz); |
554 | |
555 | /************************** |
556 | * CALCULATE INTERACTIONS * |
557 | **************************/ |
558 | |
559 | /* COULOMB ELECTROSTATICS */ |
560 | velec = _mm_mul_ps(qq22,rinv22); |
561 | felec = _mm_mul_ps(velec,rinvsq22); |
562 | |
563 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
564 | velecsum = _mm_add_ps(velecsum,velec); |
565 | |
566 | fscal = felec; |
567 | |
568 | /* Calculate temporary vectorial force */ |
569 | tx = _mm_mul_ps(fscal,dx22); |
570 | ty = _mm_mul_ps(fscal,dy22); |
571 | tz = _mm_mul_ps(fscal,dz22); |
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 | fjx2 = _mm_add_ps(fjx2,tx); |
579 | fjy2 = _mm_add_ps(fjy2,ty); |
580 | fjz2 = _mm_add_ps(fjz2,tz); |
581 | |
582 | fjptrA = f+j_coord_offsetA; |
583 | fjptrB = f+j_coord_offsetB; |
584 | fjptrC = f+j_coord_offsetC; |
585 | fjptrD = f+j_coord_offsetD; |
586 | |
587 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
588 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
589 | |
590 | /* Inner loop uses 287 flops */ |
591 | } |
592 | |
593 | if(jidx<j_index_end) |
594 | { |
595 | |
596 | /* Get j neighbor index, and coordinate index */ |
597 | jnrlistA = jjnr[jidx]; |
598 | jnrlistB = jjnr[jidx+1]; |
599 | jnrlistC = jjnr[jidx+2]; |
600 | jnrlistD = jjnr[jidx+3]; |
601 | /* Sign of each element will be negative for non-real atoms. |
602 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
603 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
604 | */ |
605 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
606 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
607 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
608 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
609 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
610 | j_coord_offsetA = DIM3*jnrA; |
611 | j_coord_offsetB = DIM3*jnrB; |
612 | j_coord_offsetC = DIM3*jnrC; |
613 | j_coord_offsetD = DIM3*jnrD; |
614 | |
615 | /* load j atom coordinates */ |
616 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
617 | x+j_coord_offsetC,x+j_coord_offsetD, |
618 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
619 | |
620 | /* Calculate displacement vector */ |
621 | dx00 = _mm_sub_ps(ix0,jx0); |
622 | dy00 = _mm_sub_ps(iy0,jy0); |
623 | dz00 = _mm_sub_ps(iz0,jz0); |
624 | dx01 = _mm_sub_ps(ix0,jx1); |
625 | dy01 = _mm_sub_ps(iy0,jy1); |
626 | dz01 = _mm_sub_ps(iz0,jz1); |
627 | dx02 = _mm_sub_ps(ix0,jx2); |
628 | dy02 = _mm_sub_ps(iy0,jy2); |
629 | dz02 = _mm_sub_ps(iz0,jz2); |
630 | dx10 = _mm_sub_ps(ix1,jx0); |
631 | dy10 = _mm_sub_ps(iy1,jy0); |
632 | dz10 = _mm_sub_ps(iz1,jz0); |
633 | dx11 = _mm_sub_ps(ix1,jx1); |
634 | dy11 = _mm_sub_ps(iy1,jy1); |
635 | dz11 = _mm_sub_ps(iz1,jz1); |
636 | dx12 = _mm_sub_ps(ix1,jx2); |
637 | dy12 = _mm_sub_ps(iy1,jy2); |
638 | dz12 = _mm_sub_ps(iz1,jz2); |
639 | dx20 = _mm_sub_ps(ix2,jx0); |
640 | dy20 = _mm_sub_ps(iy2,jy0); |
641 | dz20 = _mm_sub_ps(iz2,jz0); |
642 | dx21 = _mm_sub_ps(ix2,jx1); |
643 | dy21 = _mm_sub_ps(iy2,jy1); |
644 | dz21 = _mm_sub_ps(iz2,jz1); |
645 | dx22 = _mm_sub_ps(ix2,jx2); |
646 | dy22 = _mm_sub_ps(iy2,jy2); |
647 | dz22 = _mm_sub_ps(iz2,jz2); |
648 | |
649 | /* Calculate squared distance and things based on it */ |
650 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
651 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
652 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
653 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
654 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
655 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
656 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
657 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
658 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
659 | |
660 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
661 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
662 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
663 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
664 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
665 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
666 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
667 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
668 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
669 | |
670 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
671 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
672 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
673 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
674 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
675 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
676 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
677 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
678 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
679 | |
680 | fjx0 = _mm_setzero_ps(); |
681 | fjy0 = _mm_setzero_ps(); |
682 | fjz0 = _mm_setzero_ps(); |
683 | fjx1 = _mm_setzero_ps(); |
684 | fjy1 = _mm_setzero_ps(); |
685 | fjz1 = _mm_setzero_ps(); |
686 | fjx2 = _mm_setzero_ps(); |
687 | fjy2 = _mm_setzero_ps(); |
688 | fjz2 = _mm_setzero_ps(); |
689 | |
690 | /************************** |
691 | * CALCULATE INTERACTIONS * |
692 | **************************/ |
693 | |
694 | r00 = _mm_mul_ps(rsq00,rinv00); |
695 | r00 = _mm_andnot_ps(dummy_mask,r00); |
696 | |
697 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
698 | rt = _mm_mul_ps(r00,vftabscale); |
699 | vfitab = _mm_cvttps_epi32(rt); |
700 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
701 | vfitab = _mm_slli_epi32(vfitab,3); |
702 | |
703 | /* COULOMB ELECTROSTATICS */ |
704 | velec = _mm_mul_ps(qq00,rinv00); |
705 | felec = _mm_mul_ps(velec,rinvsq00); |
706 | |
707 | /* CUBIC SPLINE TABLE DISPERSION */ |
708 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
709 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
710 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
711 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
712 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
713 | Heps = _mm_mul_ps(vfeps,H); |
714 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
715 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
716 | vvdw6 = _mm_mul_ps(c6_00,VV); |
717 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
718 | fvdw6 = _mm_mul_ps(c6_00,FF); |
719 | |
720 | /* CUBIC SPLINE TABLE REPULSION */ |
721 | vfitab = _mm_add_epi32(vfitab,ifour); |
722 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
723 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
724 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
725 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
726 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
727 | Heps = _mm_mul_ps(vfeps,H); |
728 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
729 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
730 | vvdw12 = _mm_mul_ps(c12_00,VV); |
731 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
732 | fvdw12 = _mm_mul_ps(c12_00,FF); |
733 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
734 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
735 | |
736 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
737 | velec = _mm_andnot_ps(dummy_mask,velec); |
738 | velecsum = _mm_add_ps(velecsum,velec); |
739 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
740 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
741 | |
742 | fscal = _mm_add_ps(felec,fvdw); |
743 | |
744 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
745 | |
746 | /* Calculate temporary vectorial force */ |
747 | tx = _mm_mul_ps(fscal,dx00); |
748 | ty = _mm_mul_ps(fscal,dy00); |
749 | tz = _mm_mul_ps(fscal,dz00); |
750 | |
751 | /* Update vectorial force */ |
752 | fix0 = _mm_add_ps(fix0,tx); |
753 | fiy0 = _mm_add_ps(fiy0,ty); |
754 | fiz0 = _mm_add_ps(fiz0,tz); |
755 | |
756 | fjx0 = _mm_add_ps(fjx0,tx); |
757 | fjy0 = _mm_add_ps(fjy0,ty); |
758 | fjz0 = _mm_add_ps(fjz0,tz); |
759 | |
760 | /************************** |
761 | * CALCULATE INTERACTIONS * |
762 | **************************/ |
763 | |
764 | /* COULOMB ELECTROSTATICS */ |
765 | velec = _mm_mul_ps(qq01,rinv01); |
766 | felec = _mm_mul_ps(velec,rinvsq01); |
767 | |
768 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
769 | velec = _mm_andnot_ps(dummy_mask,velec); |
770 | velecsum = _mm_add_ps(velecsum,velec); |
771 | |
772 | fscal = felec; |
773 | |
774 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
775 | |
776 | /* Calculate temporary vectorial force */ |
777 | tx = _mm_mul_ps(fscal,dx01); |
778 | ty = _mm_mul_ps(fscal,dy01); |
779 | tz = _mm_mul_ps(fscal,dz01); |
780 | |
781 | /* Update vectorial force */ |
782 | fix0 = _mm_add_ps(fix0,tx); |
783 | fiy0 = _mm_add_ps(fiy0,ty); |
784 | fiz0 = _mm_add_ps(fiz0,tz); |
785 | |
786 | fjx1 = _mm_add_ps(fjx1,tx); |
787 | fjy1 = _mm_add_ps(fjy1,ty); |
788 | fjz1 = _mm_add_ps(fjz1,tz); |
789 | |
790 | /************************** |
791 | * CALCULATE INTERACTIONS * |
792 | **************************/ |
793 | |
794 | /* COULOMB ELECTROSTATICS */ |
795 | velec = _mm_mul_ps(qq02,rinv02); |
796 | felec = _mm_mul_ps(velec,rinvsq02); |
797 | |
798 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
799 | velec = _mm_andnot_ps(dummy_mask,velec); |
800 | velecsum = _mm_add_ps(velecsum,velec); |
801 | |
802 | fscal = felec; |
803 | |
804 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
805 | |
806 | /* Calculate temporary vectorial force */ |
807 | tx = _mm_mul_ps(fscal,dx02); |
808 | ty = _mm_mul_ps(fscal,dy02); |
809 | tz = _mm_mul_ps(fscal,dz02); |
810 | |
811 | /* Update vectorial force */ |
812 | fix0 = _mm_add_ps(fix0,tx); |
813 | fiy0 = _mm_add_ps(fiy0,ty); |
814 | fiz0 = _mm_add_ps(fiz0,tz); |
815 | |
816 | fjx2 = _mm_add_ps(fjx2,tx); |
817 | fjy2 = _mm_add_ps(fjy2,ty); |
818 | fjz2 = _mm_add_ps(fjz2,tz); |
819 | |
820 | /************************** |
821 | * CALCULATE INTERACTIONS * |
822 | **************************/ |
823 | |
824 | /* COULOMB ELECTROSTATICS */ |
825 | velec = _mm_mul_ps(qq10,rinv10); |
826 | felec = _mm_mul_ps(velec,rinvsq10); |
827 | |
828 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
829 | velec = _mm_andnot_ps(dummy_mask,velec); |
830 | velecsum = _mm_add_ps(velecsum,velec); |
831 | |
832 | fscal = felec; |
833 | |
834 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
835 | |
836 | /* Calculate temporary vectorial force */ |
837 | tx = _mm_mul_ps(fscal,dx10); |
838 | ty = _mm_mul_ps(fscal,dy10); |
839 | tz = _mm_mul_ps(fscal,dz10); |
840 | |
841 | /* Update vectorial force */ |
842 | fix1 = _mm_add_ps(fix1,tx); |
843 | fiy1 = _mm_add_ps(fiy1,ty); |
844 | fiz1 = _mm_add_ps(fiz1,tz); |
845 | |
846 | fjx0 = _mm_add_ps(fjx0,tx); |
847 | fjy0 = _mm_add_ps(fjy0,ty); |
848 | fjz0 = _mm_add_ps(fjz0,tz); |
849 | |
850 | /************************** |
851 | * CALCULATE INTERACTIONS * |
852 | **************************/ |
853 | |
854 | /* COULOMB ELECTROSTATICS */ |
855 | velec = _mm_mul_ps(qq11,rinv11); |
856 | felec = _mm_mul_ps(velec,rinvsq11); |
857 | |
858 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
859 | velec = _mm_andnot_ps(dummy_mask,velec); |
860 | velecsum = _mm_add_ps(velecsum,velec); |
861 | |
862 | fscal = felec; |
863 | |
864 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
865 | |
866 | /* Calculate temporary vectorial force */ |
867 | tx = _mm_mul_ps(fscal,dx11); |
868 | ty = _mm_mul_ps(fscal,dy11); |
869 | tz = _mm_mul_ps(fscal,dz11); |
870 | |
871 | /* Update vectorial force */ |
872 | fix1 = _mm_add_ps(fix1,tx); |
873 | fiy1 = _mm_add_ps(fiy1,ty); |
874 | fiz1 = _mm_add_ps(fiz1,tz); |
875 | |
876 | fjx1 = _mm_add_ps(fjx1,tx); |
877 | fjy1 = _mm_add_ps(fjy1,ty); |
878 | fjz1 = _mm_add_ps(fjz1,tz); |
879 | |
880 | /************************** |
881 | * CALCULATE INTERACTIONS * |
882 | **************************/ |
883 | |
884 | /* COULOMB ELECTROSTATICS */ |
885 | velec = _mm_mul_ps(qq12,rinv12); |
886 | felec = _mm_mul_ps(velec,rinvsq12); |
887 | |
888 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
889 | velec = _mm_andnot_ps(dummy_mask,velec); |
890 | velecsum = _mm_add_ps(velecsum,velec); |
891 | |
892 | fscal = felec; |
893 | |
894 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
895 | |
896 | /* Calculate temporary vectorial force */ |
897 | tx = _mm_mul_ps(fscal,dx12); |
898 | ty = _mm_mul_ps(fscal,dy12); |
899 | tz = _mm_mul_ps(fscal,dz12); |
900 | |
901 | /* Update vectorial force */ |
902 | fix1 = _mm_add_ps(fix1,tx); |
903 | fiy1 = _mm_add_ps(fiy1,ty); |
904 | fiz1 = _mm_add_ps(fiz1,tz); |
905 | |
906 | fjx2 = _mm_add_ps(fjx2,tx); |
907 | fjy2 = _mm_add_ps(fjy2,ty); |
908 | fjz2 = _mm_add_ps(fjz2,tz); |
909 | |
910 | /************************** |
911 | * CALCULATE INTERACTIONS * |
912 | **************************/ |
913 | |
914 | /* COULOMB ELECTROSTATICS */ |
915 | velec = _mm_mul_ps(qq20,rinv20); |
916 | felec = _mm_mul_ps(velec,rinvsq20); |
917 | |
918 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
919 | velec = _mm_andnot_ps(dummy_mask,velec); |
920 | velecsum = _mm_add_ps(velecsum,velec); |
921 | |
922 | fscal = felec; |
923 | |
924 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
925 | |
926 | /* Calculate temporary vectorial force */ |
927 | tx = _mm_mul_ps(fscal,dx20); |
928 | ty = _mm_mul_ps(fscal,dy20); |
929 | tz = _mm_mul_ps(fscal,dz20); |
930 | |
931 | /* Update vectorial force */ |
932 | fix2 = _mm_add_ps(fix2,tx); |
933 | fiy2 = _mm_add_ps(fiy2,ty); |
934 | fiz2 = _mm_add_ps(fiz2,tz); |
935 | |
936 | fjx0 = _mm_add_ps(fjx0,tx); |
937 | fjy0 = _mm_add_ps(fjy0,ty); |
938 | fjz0 = _mm_add_ps(fjz0,tz); |
939 | |
940 | /************************** |
941 | * CALCULATE INTERACTIONS * |
942 | **************************/ |
943 | |
944 | /* COULOMB ELECTROSTATICS */ |
945 | velec = _mm_mul_ps(qq21,rinv21); |
946 | felec = _mm_mul_ps(velec,rinvsq21); |
947 | |
948 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
949 | velec = _mm_andnot_ps(dummy_mask,velec); |
950 | velecsum = _mm_add_ps(velecsum,velec); |
951 | |
952 | fscal = felec; |
953 | |
954 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
955 | |
956 | /* Calculate temporary vectorial force */ |
957 | tx = _mm_mul_ps(fscal,dx21); |
958 | ty = _mm_mul_ps(fscal,dy21); |
959 | tz = _mm_mul_ps(fscal,dz21); |
960 | |
961 | /* Update vectorial force */ |
962 | fix2 = _mm_add_ps(fix2,tx); |
963 | fiy2 = _mm_add_ps(fiy2,ty); |
964 | fiz2 = _mm_add_ps(fiz2,tz); |
965 | |
966 | fjx1 = _mm_add_ps(fjx1,tx); |
967 | fjy1 = _mm_add_ps(fjy1,ty); |
968 | fjz1 = _mm_add_ps(fjz1,tz); |
969 | |
970 | /************************** |
971 | * CALCULATE INTERACTIONS * |
972 | **************************/ |
973 | |
974 | /* COULOMB ELECTROSTATICS */ |
975 | velec = _mm_mul_ps(qq22,rinv22); |
976 | felec = _mm_mul_ps(velec,rinvsq22); |
977 | |
978 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
979 | velec = _mm_andnot_ps(dummy_mask,velec); |
980 | velecsum = _mm_add_ps(velecsum,velec); |
981 | |
982 | fscal = felec; |
983 | |
984 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
985 | |
986 | /* Calculate temporary vectorial force */ |
987 | tx = _mm_mul_ps(fscal,dx22); |
988 | ty = _mm_mul_ps(fscal,dy22); |
989 | tz = _mm_mul_ps(fscal,dz22); |
990 | |
991 | /* Update vectorial force */ |
992 | fix2 = _mm_add_ps(fix2,tx); |
993 | fiy2 = _mm_add_ps(fiy2,ty); |
994 | fiz2 = _mm_add_ps(fiz2,tz); |
995 | |
996 | fjx2 = _mm_add_ps(fjx2,tx); |
997 | fjy2 = _mm_add_ps(fjy2,ty); |
998 | fjz2 = _mm_add_ps(fjz2,tz); |
999 | |
1000 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1001 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1002 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1003 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1004 | |
1005 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1006 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1007 | |
1008 | /* Inner loop uses 288 flops */ |
1009 | } |
1010 | |
1011 | /* End of innermost loop */ |
1012 | |
1013 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1014 | f+i_coord_offset,fshift+i_shift_offset); |
1015 | |
1016 | ggid = gid[iidx]; |
1017 | /* Update potential energies */ |
1018 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1019 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1020 | |
1021 | /* Increment number of inner iterations */ |
1022 | inneriter += j_index_end - j_index_start; |
1023 | |
1024 | /* Outer loop uses 20 flops */ |
1025 | } |
1026 | |
1027 | /* Increment number of outer iterations */ |
1028 | outeriter += nri; |
1029 | |
1030 | /* Update outer/inner flops */ |
1031 | |
1032 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*288)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*20 + inneriter*288; |
1033 | } |
1034 | /* |
1035 | * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sse4_1_single |
1036 | * Electrostatics interaction: Coulomb |
1037 | * VdW interaction: CubicSplineTable |
1038 | * Geometry: Water3-Water3 |
1039 | * Calculate force/pot: Force |
1040 | */ |
1041 | void |
1042 | nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sse4_1_single |
1043 | (t_nblist * gmx_restrict nlist, |
1044 | rvec * gmx_restrict xx, |
1045 | rvec * gmx_restrict ff, |
1046 | t_forcerec * gmx_restrict fr, |
1047 | t_mdatoms * gmx_restrict mdatoms, |
1048 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1049 | t_nrnb * gmx_restrict nrnb) |
1050 | { |
1051 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1052 | * just 0 for non-waters. |
1053 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1054 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1055 | */ |
1056 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1057 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1058 | int jnrA,jnrB,jnrC,jnrD; |
1059 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1060 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1061 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1062 | real rcutoff_scalar; |
1063 | real *shiftvec,*fshift,*x,*f; |
1064 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1065 | real scratch[4*DIM3]; |
1066 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1067 | int vdwioffset0; |
1068 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1069 | int vdwioffset1; |
1070 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1071 | int vdwioffset2; |
1072 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1073 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1074 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1075 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1076 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1077 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1078 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1079 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1080 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
1081 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
1082 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
1083 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1084 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1085 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
1086 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1087 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1088 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1089 | real *charge; |
1090 | int nvdwtype; |
1091 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1092 | int *vdwtype; |
1093 | real *vdwparam; |
1094 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1095 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1096 | __m128i vfitab; |
1097 | __m128i ifour = _mm_set1_epi32(4); |
1098 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
1099 | real *vftab; |
1100 | __m128 dummy_mask,cutoff_mask; |
1101 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1102 | __m128 one = _mm_set1_ps(1.0); |
1103 | __m128 two = _mm_set1_ps(2.0); |
1104 | x = xx[0]; |
1105 | f = ff[0]; |
1106 | |
1107 | nri = nlist->nri; |
1108 | iinr = nlist->iinr; |
1109 | jindex = nlist->jindex; |
1110 | jjnr = nlist->jjnr; |
1111 | shiftidx = nlist->shift; |
1112 | gid = nlist->gid; |
1113 | shiftvec = fr->shift_vec[0]; |
1114 | fshift = fr->fshift[0]; |
1115 | facel = _mm_set1_ps(fr->epsfac); |
1116 | charge = mdatoms->chargeA; |
1117 | nvdwtype = fr->ntype; |
1118 | vdwparam = fr->nbfp; |
1119 | vdwtype = mdatoms->typeA; |
1120 | |
1121 | vftab = kernel_data->table_vdw->data; |
1122 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
1123 | |
1124 | /* Setup water-specific parameters */ |
1125 | inr = nlist->iinr[0]; |
1126 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
1127 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1128 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1129 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1130 | |
1131 | jq0 = _mm_set1_ps(charge[inr+0]); |
1132 | jq1 = _mm_set1_ps(charge[inr+1]); |
1133 | jq2 = _mm_set1_ps(charge[inr+2]); |
1134 | vdwjidx0A = 2*vdwtype[inr+0]; |
1135 | qq00 = _mm_mul_ps(iq0,jq0); |
1136 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1137 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1138 | qq01 = _mm_mul_ps(iq0,jq1); |
1139 | qq02 = _mm_mul_ps(iq0,jq2); |
1140 | qq10 = _mm_mul_ps(iq1,jq0); |
1141 | qq11 = _mm_mul_ps(iq1,jq1); |
1142 | qq12 = _mm_mul_ps(iq1,jq2); |
1143 | qq20 = _mm_mul_ps(iq2,jq0); |
1144 | qq21 = _mm_mul_ps(iq2,jq1); |
1145 | qq22 = _mm_mul_ps(iq2,jq2); |
1146 | |
1147 | /* Avoid stupid compiler warnings */ |
1148 | jnrA = jnrB = jnrC = jnrD = 0; |
1149 | j_coord_offsetA = 0; |
1150 | j_coord_offsetB = 0; |
1151 | j_coord_offsetC = 0; |
1152 | j_coord_offsetD = 0; |
1153 | |
1154 | outeriter = 0; |
1155 | inneriter = 0; |
1156 | |
1157 | for(iidx=0;iidx<4*DIM3;iidx++) |
1158 | { |
1159 | scratch[iidx] = 0.0; |
1160 | } |
1161 | |
1162 | /* Start outer loop over neighborlists */ |
1163 | for(iidx=0; iidx<nri; iidx++) |
1164 | { |
1165 | /* Load shift vector for this list */ |
1166 | i_shift_offset = DIM3*shiftidx[iidx]; |
1167 | |
1168 | /* Load limits for loop over neighbors */ |
1169 | j_index_start = jindex[iidx]; |
1170 | j_index_end = jindex[iidx+1]; |
1171 | |
1172 | /* Get outer coordinate index */ |
1173 | inr = iinr[iidx]; |
1174 | i_coord_offset = DIM3*inr; |
1175 | |
1176 | /* Load i particle coords and add shift vector */ |
1177 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1178 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
1179 | |
1180 | fix0 = _mm_setzero_ps(); |
1181 | fiy0 = _mm_setzero_ps(); |
1182 | fiz0 = _mm_setzero_ps(); |
1183 | fix1 = _mm_setzero_ps(); |
1184 | fiy1 = _mm_setzero_ps(); |
1185 | fiz1 = _mm_setzero_ps(); |
1186 | fix2 = _mm_setzero_ps(); |
1187 | fiy2 = _mm_setzero_ps(); |
1188 | fiz2 = _mm_setzero_ps(); |
1189 | |
1190 | /* Start inner kernel loop */ |
1191 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1192 | { |
1193 | |
1194 | /* Get j neighbor index, and coordinate index */ |
1195 | jnrA = jjnr[jidx]; |
1196 | jnrB = jjnr[jidx+1]; |
1197 | jnrC = jjnr[jidx+2]; |
1198 | jnrD = jjnr[jidx+3]; |
1199 | j_coord_offsetA = DIM3*jnrA; |
1200 | j_coord_offsetB = DIM3*jnrB; |
1201 | j_coord_offsetC = DIM3*jnrC; |
1202 | j_coord_offsetD = DIM3*jnrD; |
1203 | |
1204 | /* load j atom coordinates */ |
1205 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1206 | x+j_coord_offsetC,x+j_coord_offsetD, |
1207 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1208 | |
1209 | /* Calculate displacement vector */ |
1210 | dx00 = _mm_sub_ps(ix0,jx0); |
1211 | dy00 = _mm_sub_ps(iy0,jy0); |
1212 | dz00 = _mm_sub_ps(iz0,jz0); |
1213 | dx01 = _mm_sub_ps(ix0,jx1); |
1214 | dy01 = _mm_sub_ps(iy0,jy1); |
1215 | dz01 = _mm_sub_ps(iz0,jz1); |
1216 | dx02 = _mm_sub_ps(ix0,jx2); |
1217 | dy02 = _mm_sub_ps(iy0,jy2); |
1218 | dz02 = _mm_sub_ps(iz0,jz2); |
1219 | dx10 = _mm_sub_ps(ix1,jx0); |
1220 | dy10 = _mm_sub_ps(iy1,jy0); |
1221 | dz10 = _mm_sub_ps(iz1,jz0); |
1222 | dx11 = _mm_sub_ps(ix1,jx1); |
1223 | dy11 = _mm_sub_ps(iy1,jy1); |
1224 | dz11 = _mm_sub_ps(iz1,jz1); |
1225 | dx12 = _mm_sub_ps(ix1,jx2); |
1226 | dy12 = _mm_sub_ps(iy1,jy2); |
1227 | dz12 = _mm_sub_ps(iz1,jz2); |
1228 | dx20 = _mm_sub_ps(ix2,jx0); |
1229 | dy20 = _mm_sub_ps(iy2,jy0); |
1230 | dz20 = _mm_sub_ps(iz2,jz0); |
1231 | dx21 = _mm_sub_ps(ix2,jx1); |
1232 | dy21 = _mm_sub_ps(iy2,jy1); |
1233 | dz21 = _mm_sub_ps(iz2,jz1); |
1234 | dx22 = _mm_sub_ps(ix2,jx2); |
1235 | dy22 = _mm_sub_ps(iy2,jy2); |
1236 | dz22 = _mm_sub_ps(iz2,jz2); |
1237 | |
1238 | /* Calculate squared distance and things based on it */ |
1239 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1240 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1241 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1242 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1243 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1244 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1245 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1246 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1247 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1248 | |
1249 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1250 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1251 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1252 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1253 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1254 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1255 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1256 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1257 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1258 | |
1259 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1260 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1261 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1262 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1263 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1264 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1265 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1266 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1267 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1268 | |
1269 | fjx0 = _mm_setzero_ps(); |
1270 | fjy0 = _mm_setzero_ps(); |
1271 | fjz0 = _mm_setzero_ps(); |
1272 | fjx1 = _mm_setzero_ps(); |
1273 | fjy1 = _mm_setzero_ps(); |
1274 | fjz1 = _mm_setzero_ps(); |
1275 | fjx2 = _mm_setzero_ps(); |
1276 | fjy2 = _mm_setzero_ps(); |
1277 | fjz2 = _mm_setzero_ps(); |
1278 | |
1279 | /************************** |
1280 | * CALCULATE INTERACTIONS * |
1281 | **************************/ |
1282 | |
1283 | r00 = _mm_mul_ps(rsq00,rinv00); |
1284 | |
1285 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1286 | rt = _mm_mul_ps(r00,vftabscale); |
1287 | vfitab = _mm_cvttps_epi32(rt); |
1288 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1289 | vfitab = _mm_slli_epi32(vfitab,3); |
1290 | |
1291 | /* COULOMB ELECTROSTATICS */ |
1292 | velec = _mm_mul_ps(qq00,rinv00); |
1293 | felec = _mm_mul_ps(velec,rinvsq00); |
1294 | |
1295 | /* CUBIC SPLINE TABLE DISPERSION */ |
1296 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1297 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1298 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1299 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1300 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1301 | Heps = _mm_mul_ps(vfeps,H); |
1302 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1303 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1304 | fvdw6 = _mm_mul_ps(c6_00,FF); |
1305 | |
1306 | /* CUBIC SPLINE TABLE REPULSION */ |
1307 | vfitab = _mm_add_epi32(vfitab,ifour); |
1308 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1309 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1310 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1311 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1312 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1313 | Heps = _mm_mul_ps(vfeps,H); |
1314 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1315 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1316 | fvdw12 = _mm_mul_ps(c12_00,FF); |
1317 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
1318 | |
1319 | fscal = _mm_add_ps(felec,fvdw); |
1320 | |
1321 | /* Calculate temporary vectorial force */ |
1322 | tx = _mm_mul_ps(fscal,dx00); |
1323 | ty = _mm_mul_ps(fscal,dy00); |
1324 | tz = _mm_mul_ps(fscal,dz00); |
1325 | |
1326 | /* Update vectorial force */ |
1327 | fix0 = _mm_add_ps(fix0,tx); |
1328 | fiy0 = _mm_add_ps(fiy0,ty); |
1329 | fiz0 = _mm_add_ps(fiz0,tz); |
1330 | |
1331 | fjx0 = _mm_add_ps(fjx0,tx); |
1332 | fjy0 = _mm_add_ps(fjy0,ty); |
1333 | fjz0 = _mm_add_ps(fjz0,tz); |
1334 | |
1335 | /************************** |
1336 | * CALCULATE INTERACTIONS * |
1337 | **************************/ |
1338 | |
1339 | /* COULOMB ELECTROSTATICS */ |
1340 | velec = _mm_mul_ps(qq01,rinv01); |
1341 | felec = _mm_mul_ps(velec,rinvsq01); |
1342 | |
1343 | fscal = felec; |
1344 | |
1345 | /* Calculate temporary vectorial force */ |
1346 | tx = _mm_mul_ps(fscal,dx01); |
1347 | ty = _mm_mul_ps(fscal,dy01); |
1348 | tz = _mm_mul_ps(fscal,dz01); |
1349 | |
1350 | /* Update vectorial force */ |
1351 | fix0 = _mm_add_ps(fix0,tx); |
1352 | fiy0 = _mm_add_ps(fiy0,ty); |
1353 | fiz0 = _mm_add_ps(fiz0,tz); |
1354 | |
1355 | fjx1 = _mm_add_ps(fjx1,tx); |
1356 | fjy1 = _mm_add_ps(fjy1,ty); |
1357 | fjz1 = _mm_add_ps(fjz1,tz); |
1358 | |
1359 | /************************** |
1360 | * CALCULATE INTERACTIONS * |
1361 | **************************/ |
1362 | |
1363 | /* COULOMB ELECTROSTATICS */ |
1364 | velec = _mm_mul_ps(qq02,rinv02); |
1365 | felec = _mm_mul_ps(velec,rinvsq02); |
1366 | |
1367 | fscal = felec; |
1368 | |
1369 | /* Calculate temporary vectorial force */ |
1370 | tx = _mm_mul_ps(fscal,dx02); |
1371 | ty = _mm_mul_ps(fscal,dy02); |
1372 | tz = _mm_mul_ps(fscal,dz02); |
1373 | |
1374 | /* Update vectorial force */ |
1375 | fix0 = _mm_add_ps(fix0,tx); |
1376 | fiy0 = _mm_add_ps(fiy0,ty); |
1377 | fiz0 = _mm_add_ps(fiz0,tz); |
1378 | |
1379 | fjx2 = _mm_add_ps(fjx2,tx); |
1380 | fjy2 = _mm_add_ps(fjy2,ty); |
1381 | fjz2 = _mm_add_ps(fjz2,tz); |
1382 | |
1383 | /************************** |
1384 | * CALCULATE INTERACTIONS * |
1385 | **************************/ |
1386 | |
1387 | /* COULOMB ELECTROSTATICS */ |
1388 | velec = _mm_mul_ps(qq10,rinv10); |
1389 | felec = _mm_mul_ps(velec,rinvsq10); |
1390 | |
1391 | fscal = felec; |
1392 | |
1393 | /* Calculate temporary vectorial force */ |
1394 | tx = _mm_mul_ps(fscal,dx10); |
1395 | ty = _mm_mul_ps(fscal,dy10); |
1396 | tz = _mm_mul_ps(fscal,dz10); |
1397 | |
1398 | /* Update vectorial force */ |
1399 | fix1 = _mm_add_ps(fix1,tx); |
1400 | fiy1 = _mm_add_ps(fiy1,ty); |
1401 | fiz1 = _mm_add_ps(fiz1,tz); |
1402 | |
1403 | fjx0 = _mm_add_ps(fjx0,tx); |
1404 | fjy0 = _mm_add_ps(fjy0,ty); |
1405 | fjz0 = _mm_add_ps(fjz0,tz); |
1406 | |
1407 | /************************** |
1408 | * CALCULATE INTERACTIONS * |
1409 | **************************/ |
1410 | |
1411 | /* COULOMB ELECTROSTATICS */ |
1412 | velec = _mm_mul_ps(qq11,rinv11); |
1413 | felec = _mm_mul_ps(velec,rinvsq11); |
1414 | |
1415 | fscal = felec; |
1416 | |
1417 | /* Calculate temporary vectorial force */ |
1418 | tx = _mm_mul_ps(fscal,dx11); |
1419 | ty = _mm_mul_ps(fscal,dy11); |
1420 | tz = _mm_mul_ps(fscal,dz11); |
1421 | |
1422 | /* Update vectorial force */ |
1423 | fix1 = _mm_add_ps(fix1,tx); |
1424 | fiy1 = _mm_add_ps(fiy1,ty); |
1425 | fiz1 = _mm_add_ps(fiz1,tz); |
1426 | |
1427 | fjx1 = _mm_add_ps(fjx1,tx); |
1428 | fjy1 = _mm_add_ps(fjy1,ty); |
1429 | fjz1 = _mm_add_ps(fjz1,tz); |
1430 | |
1431 | /************************** |
1432 | * CALCULATE INTERACTIONS * |
1433 | **************************/ |
1434 | |
1435 | /* COULOMB ELECTROSTATICS */ |
1436 | velec = _mm_mul_ps(qq12,rinv12); |
1437 | felec = _mm_mul_ps(velec,rinvsq12); |
1438 | |
1439 | fscal = felec; |
1440 | |
1441 | /* Calculate temporary vectorial force */ |
1442 | tx = _mm_mul_ps(fscal,dx12); |
1443 | ty = _mm_mul_ps(fscal,dy12); |
1444 | tz = _mm_mul_ps(fscal,dz12); |
1445 | |
1446 | /* Update vectorial force */ |
1447 | fix1 = _mm_add_ps(fix1,tx); |
1448 | fiy1 = _mm_add_ps(fiy1,ty); |
1449 | fiz1 = _mm_add_ps(fiz1,tz); |
1450 | |
1451 | fjx2 = _mm_add_ps(fjx2,tx); |
1452 | fjy2 = _mm_add_ps(fjy2,ty); |
1453 | fjz2 = _mm_add_ps(fjz2,tz); |
1454 | |
1455 | /************************** |
1456 | * CALCULATE INTERACTIONS * |
1457 | **************************/ |
1458 | |
1459 | /* COULOMB ELECTROSTATICS */ |
1460 | velec = _mm_mul_ps(qq20,rinv20); |
1461 | felec = _mm_mul_ps(velec,rinvsq20); |
1462 | |
1463 | fscal = felec; |
1464 | |
1465 | /* Calculate temporary vectorial force */ |
1466 | tx = _mm_mul_ps(fscal,dx20); |
1467 | ty = _mm_mul_ps(fscal,dy20); |
1468 | tz = _mm_mul_ps(fscal,dz20); |
1469 | |
1470 | /* Update vectorial force */ |
1471 | fix2 = _mm_add_ps(fix2,tx); |
1472 | fiy2 = _mm_add_ps(fiy2,ty); |
1473 | fiz2 = _mm_add_ps(fiz2,tz); |
1474 | |
1475 | fjx0 = _mm_add_ps(fjx0,tx); |
1476 | fjy0 = _mm_add_ps(fjy0,ty); |
1477 | fjz0 = _mm_add_ps(fjz0,tz); |
1478 | |
1479 | /************************** |
1480 | * CALCULATE INTERACTIONS * |
1481 | **************************/ |
1482 | |
1483 | /* COULOMB ELECTROSTATICS */ |
1484 | velec = _mm_mul_ps(qq21,rinv21); |
1485 | felec = _mm_mul_ps(velec,rinvsq21); |
1486 | |
1487 | fscal = felec; |
1488 | |
1489 | /* Calculate temporary vectorial force */ |
1490 | tx = _mm_mul_ps(fscal,dx21); |
1491 | ty = _mm_mul_ps(fscal,dy21); |
1492 | tz = _mm_mul_ps(fscal,dz21); |
1493 | |
1494 | /* Update vectorial force */ |
1495 | fix2 = _mm_add_ps(fix2,tx); |
1496 | fiy2 = _mm_add_ps(fiy2,ty); |
1497 | fiz2 = _mm_add_ps(fiz2,tz); |
1498 | |
1499 | fjx1 = _mm_add_ps(fjx1,tx); |
1500 | fjy1 = _mm_add_ps(fjy1,ty); |
1501 | fjz1 = _mm_add_ps(fjz1,tz); |
1502 | |
1503 | /************************** |
1504 | * CALCULATE INTERACTIONS * |
1505 | **************************/ |
1506 | |
1507 | /* COULOMB ELECTROSTATICS */ |
1508 | velec = _mm_mul_ps(qq22,rinv22); |
1509 | felec = _mm_mul_ps(velec,rinvsq22); |
1510 | |
1511 | fscal = felec; |
1512 | |
1513 | /* Calculate temporary vectorial force */ |
1514 | tx = _mm_mul_ps(fscal,dx22); |
1515 | ty = _mm_mul_ps(fscal,dy22); |
1516 | tz = _mm_mul_ps(fscal,dz22); |
1517 | |
1518 | /* Update vectorial force */ |
1519 | fix2 = _mm_add_ps(fix2,tx); |
1520 | fiy2 = _mm_add_ps(fiy2,ty); |
1521 | fiz2 = _mm_add_ps(fiz2,tz); |
1522 | |
1523 | fjx2 = _mm_add_ps(fjx2,tx); |
1524 | fjy2 = _mm_add_ps(fjy2,ty); |
1525 | fjz2 = _mm_add_ps(fjz2,tz); |
1526 | |
1527 | fjptrA = f+j_coord_offsetA; |
1528 | fjptrB = f+j_coord_offsetB; |
1529 | fjptrC = f+j_coord_offsetC; |
1530 | fjptrD = f+j_coord_offsetD; |
1531 | |
1532 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1533 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1534 | |
1535 | /* Inner loop uses 270 flops */ |
1536 | } |
1537 | |
1538 | if(jidx<j_index_end) |
1539 | { |
1540 | |
1541 | /* Get j neighbor index, and coordinate index */ |
1542 | jnrlistA = jjnr[jidx]; |
1543 | jnrlistB = jjnr[jidx+1]; |
1544 | jnrlistC = jjnr[jidx+2]; |
1545 | jnrlistD = jjnr[jidx+3]; |
1546 | /* Sign of each element will be negative for non-real atoms. |
1547 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1548 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1549 | */ |
1550 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1551 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1552 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1553 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1554 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1555 | j_coord_offsetA = DIM3*jnrA; |
1556 | j_coord_offsetB = DIM3*jnrB; |
1557 | j_coord_offsetC = DIM3*jnrC; |
1558 | j_coord_offsetD = DIM3*jnrD; |
1559 | |
1560 | /* load j atom coordinates */ |
1561 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1562 | x+j_coord_offsetC,x+j_coord_offsetD, |
1563 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1564 | |
1565 | /* Calculate displacement vector */ |
1566 | dx00 = _mm_sub_ps(ix0,jx0); |
1567 | dy00 = _mm_sub_ps(iy0,jy0); |
1568 | dz00 = _mm_sub_ps(iz0,jz0); |
1569 | dx01 = _mm_sub_ps(ix0,jx1); |
1570 | dy01 = _mm_sub_ps(iy0,jy1); |
1571 | dz01 = _mm_sub_ps(iz0,jz1); |
1572 | dx02 = _mm_sub_ps(ix0,jx2); |
1573 | dy02 = _mm_sub_ps(iy0,jy2); |
1574 | dz02 = _mm_sub_ps(iz0,jz2); |
1575 | dx10 = _mm_sub_ps(ix1,jx0); |
1576 | dy10 = _mm_sub_ps(iy1,jy0); |
1577 | dz10 = _mm_sub_ps(iz1,jz0); |
1578 | dx11 = _mm_sub_ps(ix1,jx1); |
1579 | dy11 = _mm_sub_ps(iy1,jy1); |
1580 | dz11 = _mm_sub_ps(iz1,jz1); |
1581 | dx12 = _mm_sub_ps(ix1,jx2); |
1582 | dy12 = _mm_sub_ps(iy1,jy2); |
1583 | dz12 = _mm_sub_ps(iz1,jz2); |
1584 | dx20 = _mm_sub_ps(ix2,jx0); |
1585 | dy20 = _mm_sub_ps(iy2,jy0); |
1586 | dz20 = _mm_sub_ps(iz2,jz0); |
1587 | dx21 = _mm_sub_ps(ix2,jx1); |
1588 | dy21 = _mm_sub_ps(iy2,jy1); |
1589 | dz21 = _mm_sub_ps(iz2,jz1); |
1590 | dx22 = _mm_sub_ps(ix2,jx2); |
1591 | dy22 = _mm_sub_ps(iy2,jy2); |
1592 | dz22 = _mm_sub_ps(iz2,jz2); |
1593 | |
1594 | /* Calculate squared distance and things based on it */ |
1595 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1596 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1597 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1598 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1599 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1600 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1601 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1602 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1603 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1604 | |
1605 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1606 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1607 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1608 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1609 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1610 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1611 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1612 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1613 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1614 | |
1615 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1616 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1617 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1618 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1619 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1620 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1621 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1622 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1623 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1624 | |
1625 | fjx0 = _mm_setzero_ps(); |
1626 | fjy0 = _mm_setzero_ps(); |
1627 | fjz0 = _mm_setzero_ps(); |
1628 | fjx1 = _mm_setzero_ps(); |
1629 | fjy1 = _mm_setzero_ps(); |
1630 | fjz1 = _mm_setzero_ps(); |
1631 | fjx2 = _mm_setzero_ps(); |
1632 | fjy2 = _mm_setzero_ps(); |
1633 | fjz2 = _mm_setzero_ps(); |
1634 | |
1635 | /************************** |
1636 | * CALCULATE INTERACTIONS * |
1637 | **************************/ |
1638 | |
1639 | r00 = _mm_mul_ps(rsq00,rinv00); |
1640 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1641 | |
1642 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1643 | rt = _mm_mul_ps(r00,vftabscale); |
1644 | vfitab = _mm_cvttps_epi32(rt); |
1645 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1646 | vfitab = _mm_slli_epi32(vfitab,3); |
1647 | |
1648 | /* COULOMB ELECTROSTATICS */ |
1649 | velec = _mm_mul_ps(qq00,rinv00); |
1650 | felec = _mm_mul_ps(velec,rinvsq00); |
1651 | |
1652 | /* CUBIC SPLINE TABLE DISPERSION */ |
1653 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1654 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1655 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1656 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1657 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1658 | Heps = _mm_mul_ps(vfeps,H); |
1659 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1660 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1661 | fvdw6 = _mm_mul_ps(c6_00,FF); |
1662 | |
1663 | /* CUBIC SPLINE TABLE REPULSION */ |
1664 | vfitab = _mm_add_epi32(vfitab,ifour); |
1665 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1666 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1667 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1668 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1669 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
1670 | Heps = _mm_mul_ps(vfeps,H); |
1671 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1672 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1673 | fvdw12 = _mm_mul_ps(c12_00,FF); |
1674 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
1675 | |
1676 | fscal = _mm_add_ps(felec,fvdw); |
1677 | |
1678 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1679 | |
1680 | /* Calculate temporary vectorial force */ |
1681 | tx = _mm_mul_ps(fscal,dx00); |
1682 | ty = _mm_mul_ps(fscal,dy00); |
1683 | tz = _mm_mul_ps(fscal,dz00); |
1684 | |
1685 | /* Update vectorial force */ |
1686 | fix0 = _mm_add_ps(fix0,tx); |
1687 | fiy0 = _mm_add_ps(fiy0,ty); |
1688 | fiz0 = _mm_add_ps(fiz0,tz); |
1689 | |
1690 | fjx0 = _mm_add_ps(fjx0,tx); |
1691 | fjy0 = _mm_add_ps(fjy0,ty); |
1692 | fjz0 = _mm_add_ps(fjz0,tz); |
1693 | |
1694 | /************************** |
1695 | * CALCULATE INTERACTIONS * |
1696 | **************************/ |
1697 | |
1698 | /* COULOMB ELECTROSTATICS */ |
1699 | velec = _mm_mul_ps(qq01,rinv01); |
1700 | felec = _mm_mul_ps(velec,rinvsq01); |
1701 | |
1702 | fscal = felec; |
1703 | |
1704 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1705 | |
1706 | /* Calculate temporary vectorial force */ |
1707 | tx = _mm_mul_ps(fscal,dx01); |
1708 | ty = _mm_mul_ps(fscal,dy01); |
1709 | tz = _mm_mul_ps(fscal,dz01); |
1710 | |
1711 | /* Update vectorial force */ |
1712 | fix0 = _mm_add_ps(fix0,tx); |
1713 | fiy0 = _mm_add_ps(fiy0,ty); |
1714 | fiz0 = _mm_add_ps(fiz0,tz); |
1715 | |
1716 | fjx1 = _mm_add_ps(fjx1,tx); |
1717 | fjy1 = _mm_add_ps(fjy1,ty); |
1718 | fjz1 = _mm_add_ps(fjz1,tz); |
1719 | |
1720 | /************************** |
1721 | * CALCULATE INTERACTIONS * |
1722 | **************************/ |
1723 | |
1724 | /* COULOMB ELECTROSTATICS */ |
1725 | velec = _mm_mul_ps(qq02,rinv02); |
1726 | felec = _mm_mul_ps(velec,rinvsq02); |
1727 | |
1728 | fscal = felec; |
1729 | |
1730 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1731 | |
1732 | /* Calculate temporary vectorial force */ |
1733 | tx = _mm_mul_ps(fscal,dx02); |
1734 | ty = _mm_mul_ps(fscal,dy02); |
1735 | tz = _mm_mul_ps(fscal,dz02); |
1736 | |
1737 | /* Update vectorial force */ |
1738 | fix0 = _mm_add_ps(fix0,tx); |
1739 | fiy0 = _mm_add_ps(fiy0,ty); |
1740 | fiz0 = _mm_add_ps(fiz0,tz); |
1741 | |
1742 | fjx2 = _mm_add_ps(fjx2,tx); |
1743 | fjy2 = _mm_add_ps(fjy2,ty); |
1744 | fjz2 = _mm_add_ps(fjz2,tz); |
1745 | |
1746 | /************************** |
1747 | * CALCULATE INTERACTIONS * |
1748 | **************************/ |
1749 | |
1750 | /* COULOMB ELECTROSTATICS */ |
1751 | velec = _mm_mul_ps(qq10,rinv10); |
1752 | felec = _mm_mul_ps(velec,rinvsq10); |
1753 | |
1754 | fscal = felec; |
1755 | |
1756 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1757 | |
1758 | /* Calculate temporary vectorial force */ |
1759 | tx = _mm_mul_ps(fscal,dx10); |
1760 | ty = _mm_mul_ps(fscal,dy10); |
1761 | tz = _mm_mul_ps(fscal,dz10); |
1762 | |
1763 | /* Update vectorial force */ |
1764 | fix1 = _mm_add_ps(fix1,tx); |
1765 | fiy1 = _mm_add_ps(fiy1,ty); |
1766 | fiz1 = _mm_add_ps(fiz1,tz); |
1767 | |
1768 | fjx0 = _mm_add_ps(fjx0,tx); |
1769 | fjy0 = _mm_add_ps(fjy0,ty); |
1770 | fjz0 = _mm_add_ps(fjz0,tz); |
1771 | |
1772 | /************************** |
1773 | * CALCULATE INTERACTIONS * |
1774 | **************************/ |
1775 | |
1776 | /* COULOMB ELECTROSTATICS */ |
1777 | velec = _mm_mul_ps(qq11,rinv11); |
1778 | felec = _mm_mul_ps(velec,rinvsq11); |
1779 | |
1780 | fscal = felec; |
1781 | |
1782 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1783 | |
1784 | /* Calculate temporary vectorial force */ |
1785 | tx = _mm_mul_ps(fscal,dx11); |
1786 | ty = _mm_mul_ps(fscal,dy11); |
1787 | tz = _mm_mul_ps(fscal,dz11); |
1788 | |
1789 | /* Update vectorial force */ |
1790 | fix1 = _mm_add_ps(fix1,tx); |
1791 | fiy1 = _mm_add_ps(fiy1,ty); |
1792 | fiz1 = _mm_add_ps(fiz1,tz); |
1793 | |
1794 | fjx1 = _mm_add_ps(fjx1,tx); |
1795 | fjy1 = _mm_add_ps(fjy1,ty); |
1796 | fjz1 = _mm_add_ps(fjz1,tz); |
1797 | |
1798 | /************************** |
1799 | * CALCULATE INTERACTIONS * |
1800 | **************************/ |
1801 | |
1802 | /* COULOMB ELECTROSTATICS */ |
1803 | velec = _mm_mul_ps(qq12,rinv12); |
1804 | felec = _mm_mul_ps(velec,rinvsq12); |
1805 | |
1806 | fscal = felec; |
1807 | |
1808 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1809 | |
1810 | /* Calculate temporary vectorial force */ |
1811 | tx = _mm_mul_ps(fscal,dx12); |
1812 | ty = _mm_mul_ps(fscal,dy12); |
1813 | tz = _mm_mul_ps(fscal,dz12); |
1814 | |
1815 | /* Update vectorial force */ |
1816 | fix1 = _mm_add_ps(fix1,tx); |
1817 | fiy1 = _mm_add_ps(fiy1,ty); |
1818 | fiz1 = _mm_add_ps(fiz1,tz); |
1819 | |
1820 | fjx2 = _mm_add_ps(fjx2,tx); |
1821 | fjy2 = _mm_add_ps(fjy2,ty); |
1822 | fjz2 = _mm_add_ps(fjz2,tz); |
1823 | |
1824 | /************************** |
1825 | * CALCULATE INTERACTIONS * |
1826 | **************************/ |
1827 | |
1828 | /* COULOMB ELECTROSTATICS */ |
1829 | velec = _mm_mul_ps(qq20,rinv20); |
1830 | felec = _mm_mul_ps(velec,rinvsq20); |
1831 | |
1832 | fscal = felec; |
1833 | |
1834 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1835 | |
1836 | /* Calculate temporary vectorial force */ |
1837 | tx = _mm_mul_ps(fscal,dx20); |
1838 | ty = _mm_mul_ps(fscal,dy20); |
1839 | tz = _mm_mul_ps(fscal,dz20); |
1840 | |
1841 | /* Update vectorial force */ |
1842 | fix2 = _mm_add_ps(fix2,tx); |
1843 | fiy2 = _mm_add_ps(fiy2,ty); |
1844 | fiz2 = _mm_add_ps(fiz2,tz); |
1845 | |
1846 | fjx0 = _mm_add_ps(fjx0,tx); |
1847 | fjy0 = _mm_add_ps(fjy0,ty); |
1848 | fjz0 = _mm_add_ps(fjz0,tz); |
1849 | |
1850 | /************************** |
1851 | * CALCULATE INTERACTIONS * |
1852 | **************************/ |
1853 | |
1854 | /* COULOMB ELECTROSTATICS */ |
1855 | velec = _mm_mul_ps(qq21,rinv21); |
1856 | felec = _mm_mul_ps(velec,rinvsq21); |
1857 | |
1858 | fscal = felec; |
1859 | |
1860 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1861 | |
1862 | /* Calculate temporary vectorial force */ |
1863 | tx = _mm_mul_ps(fscal,dx21); |
1864 | ty = _mm_mul_ps(fscal,dy21); |
1865 | tz = _mm_mul_ps(fscal,dz21); |
1866 | |
1867 | /* Update vectorial force */ |
1868 | fix2 = _mm_add_ps(fix2,tx); |
1869 | fiy2 = _mm_add_ps(fiy2,ty); |
1870 | fiz2 = _mm_add_ps(fiz2,tz); |
1871 | |
1872 | fjx1 = _mm_add_ps(fjx1,tx); |
1873 | fjy1 = _mm_add_ps(fjy1,ty); |
1874 | fjz1 = _mm_add_ps(fjz1,tz); |
1875 | |
1876 | /************************** |
1877 | * CALCULATE INTERACTIONS * |
1878 | **************************/ |
1879 | |
1880 | /* COULOMB ELECTROSTATICS */ |
1881 | velec = _mm_mul_ps(qq22,rinv22); |
1882 | felec = _mm_mul_ps(velec,rinvsq22); |
1883 | |
1884 | fscal = felec; |
1885 | |
1886 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1887 | |
1888 | /* Calculate temporary vectorial force */ |
1889 | tx = _mm_mul_ps(fscal,dx22); |
1890 | ty = _mm_mul_ps(fscal,dy22); |
1891 | tz = _mm_mul_ps(fscal,dz22); |
1892 | |
1893 | /* Update vectorial force */ |
1894 | fix2 = _mm_add_ps(fix2,tx); |
1895 | fiy2 = _mm_add_ps(fiy2,ty); |
1896 | fiz2 = _mm_add_ps(fiz2,tz); |
1897 | |
1898 | fjx2 = _mm_add_ps(fjx2,tx); |
1899 | fjy2 = _mm_add_ps(fjy2,ty); |
1900 | fjz2 = _mm_add_ps(fjz2,tz); |
1901 | |
1902 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1903 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1904 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1905 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1906 | |
1907 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1908 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1909 | |
1910 | /* Inner loop uses 271 flops */ |
1911 | } |
1912 | |
1913 | /* End of innermost loop */ |
1914 | |
1915 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1916 | f+i_coord_offset,fshift+i_shift_offset); |
1917 | |
1918 | /* Increment number of inner iterations */ |
1919 | inneriter += j_index_end - j_index_start; |
1920 | |
1921 | /* Outer loop uses 18 flops */ |
1922 | } |
1923 | |
1924 | /* Increment number of outer iterations */ |
1925 | outeriter += nri; |
1926 | |
1927 | /* Update outer/inner flops */ |
1928 | |
1929 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*271)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*18 + inneriter *271; |
1930 | } |