File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_sse4_1_single.c |
Location: | line 1526, column 5 |
Description: | Value stored to 'j_coord_offsetB' 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 | * |
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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_ElecCSTab_VdwCSTab_GeomW4W4_VF_sse4_1_single |
54 | * Electrostatics interaction: CubicSplineTable |
55 | * VdW interaction: CubicSplineTable |
56 | * Geometry: Water4-Water4 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_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 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
96 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
97 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
98 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
99 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
100 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
101 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
102 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
103 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
104 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
105 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
106 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
107 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
108 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
109 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
110 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
111 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
112 | real *charge; |
113 | int nvdwtype; |
114 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
115 | int *vdwtype; |
116 | real *vdwparam; |
117 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
118 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
119 | __m128i vfitab; |
120 | __m128i ifour = _mm_set1_epi32(4); |
121 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
122 | real *vftab; |
123 | __m128 dummy_mask,cutoff_mask; |
124 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
125 | __m128 one = _mm_set1_ps(1.0); |
126 | __m128 two = _mm_set1_ps(2.0); |
127 | x = xx[0]; |
128 | f = ff[0]; |
129 | |
130 | nri = nlist->nri; |
131 | iinr = nlist->iinr; |
132 | jindex = nlist->jindex; |
133 | jjnr = nlist->jjnr; |
134 | shiftidx = nlist->shift; |
135 | gid = nlist->gid; |
136 | shiftvec = fr->shift_vec[0]; |
137 | fshift = fr->fshift[0]; |
138 | facel = _mm_set1_ps(fr->epsfac); |
139 | charge = mdatoms->chargeA; |
140 | nvdwtype = fr->ntype; |
141 | vdwparam = fr->nbfp; |
142 | vdwtype = mdatoms->typeA; |
143 | |
144 | vftab = kernel_data->table_elec_vdw->data; |
145 | vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale); |
146 | |
147 | /* Setup water-specific parameters */ |
148 | inr = nlist->iinr[0]; |
149 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
150 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
151 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
152 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
153 | |
154 | jq1 = _mm_set1_ps(charge[inr+1]); |
155 | jq2 = _mm_set1_ps(charge[inr+2]); |
156 | jq3 = _mm_set1_ps(charge[inr+3]); |
157 | vdwjidx0A = 2*vdwtype[inr+0]; |
158 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
159 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
160 | qq11 = _mm_mul_ps(iq1,jq1); |
161 | qq12 = _mm_mul_ps(iq1,jq2); |
162 | qq13 = _mm_mul_ps(iq1,jq3); |
163 | qq21 = _mm_mul_ps(iq2,jq1); |
164 | qq22 = _mm_mul_ps(iq2,jq2); |
165 | qq23 = _mm_mul_ps(iq2,jq3); |
166 | qq31 = _mm_mul_ps(iq3,jq1); |
167 | qq32 = _mm_mul_ps(iq3,jq2); |
168 | qq33 = _mm_mul_ps(iq3,jq3); |
169 | |
170 | /* Avoid stupid compiler warnings */ |
171 | jnrA = jnrB = jnrC = jnrD = 0; |
172 | j_coord_offsetA = 0; |
173 | j_coord_offsetB = 0; |
174 | j_coord_offsetC = 0; |
175 | j_coord_offsetD = 0; |
176 | |
177 | outeriter = 0; |
178 | inneriter = 0; |
179 | |
180 | for(iidx=0;iidx<4*DIM3;iidx++) |
181 | { |
182 | scratch[iidx] = 0.0; |
183 | } |
184 | |
185 | /* Start outer loop over neighborlists */ |
186 | for(iidx=0; iidx<nri; iidx++) |
187 | { |
188 | /* Load shift vector for this list */ |
189 | i_shift_offset = DIM3*shiftidx[iidx]; |
190 | |
191 | /* Load limits for loop over neighbors */ |
192 | j_index_start = jindex[iidx]; |
193 | j_index_end = jindex[iidx+1]; |
194 | |
195 | /* Get outer coordinate index */ |
196 | inr = iinr[iidx]; |
197 | i_coord_offset = DIM3*inr; |
198 | |
199 | /* Load i particle coords and add shift vector */ |
200 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
201 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
202 | |
203 | fix0 = _mm_setzero_ps(); |
204 | fiy0 = _mm_setzero_ps(); |
205 | fiz0 = _mm_setzero_ps(); |
206 | fix1 = _mm_setzero_ps(); |
207 | fiy1 = _mm_setzero_ps(); |
208 | fiz1 = _mm_setzero_ps(); |
209 | fix2 = _mm_setzero_ps(); |
210 | fiy2 = _mm_setzero_ps(); |
211 | fiz2 = _mm_setzero_ps(); |
212 | fix3 = _mm_setzero_ps(); |
213 | fiy3 = _mm_setzero_ps(); |
214 | fiz3 = _mm_setzero_ps(); |
215 | |
216 | /* Reset potential sums */ |
217 | velecsum = _mm_setzero_ps(); |
218 | vvdwsum = _mm_setzero_ps(); |
219 | |
220 | /* Start inner kernel loop */ |
221 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
222 | { |
223 | |
224 | /* Get j neighbor index, and coordinate index */ |
225 | jnrA = jjnr[jidx]; |
226 | jnrB = jjnr[jidx+1]; |
227 | jnrC = jjnr[jidx+2]; |
228 | jnrD = jjnr[jidx+3]; |
229 | j_coord_offsetA = DIM3*jnrA; |
230 | j_coord_offsetB = DIM3*jnrB; |
231 | j_coord_offsetC = DIM3*jnrC; |
232 | j_coord_offsetD = DIM3*jnrD; |
233 | |
234 | /* load j atom coordinates */ |
235 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
236 | x+j_coord_offsetC,x+j_coord_offsetD, |
237 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
238 | &jy2,&jz2,&jx3,&jy3,&jz3); |
239 | |
240 | /* Calculate displacement vector */ |
241 | dx00 = _mm_sub_ps(ix0,jx0); |
242 | dy00 = _mm_sub_ps(iy0,jy0); |
243 | dz00 = _mm_sub_ps(iz0,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 | dx13 = _mm_sub_ps(ix1,jx3); |
251 | dy13 = _mm_sub_ps(iy1,jy3); |
252 | dz13 = _mm_sub_ps(iz1,jz3); |
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 | dx23 = _mm_sub_ps(ix2,jx3); |
260 | dy23 = _mm_sub_ps(iy2,jy3); |
261 | dz23 = _mm_sub_ps(iz2,jz3); |
262 | dx31 = _mm_sub_ps(ix3,jx1); |
263 | dy31 = _mm_sub_ps(iy3,jy1); |
264 | dz31 = _mm_sub_ps(iz3,jz1); |
265 | dx32 = _mm_sub_ps(ix3,jx2); |
266 | dy32 = _mm_sub_ps(iy3,jy2); |
267 | dz32 = _mm_sub_ps(iz3,jz2); |
268 | dx33 = _mm_sub_ps(ix3,jx3); |
269 | dy33 = _mm_sub_ps(iy3,jy3); |
270 | dz33 = _mm_sub_ps(iz3,jz3); |
271 | |
272 | /* Calculate squared distance and things based on it */ |
273 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
274 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
275 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
276 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
277 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
278 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
279 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
280 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
281 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
282 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
283 | |
284 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
285 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
286 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
287 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
288 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
289 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
290 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
291 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
292 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
293 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
294 | |
295 | fjx0 = _mm_setzero_ps(); |
296 | fjy0 = _mm_setzero_ps(); |
297 | fjz0 = _mm_setzero_ps(); |
298 | fjx1 = _mm_setzero_ps(); |
299 | fjy1 = _mm_setzero_ps(); |
300 | fjz1 = _mm_setzero_ps(); |
301 | fjx2 = _mm_setzero_ps(); |
302 | fjy2 = _mm_setzero_ps(); |
303 | fjz2 = _mm_setzero_ps(); |
304 | fjx3 = _mm_setzero_ps(); |
305 | fjy3 = _mm_setzero_ps(); |
306 | fjz3 = _mm_setzero_ps(); |
307 | |
308 | /************************** |
309 | * CALCULATE INTERACTIONS * |
310 | **************************/ |
311 | |
312 | r00 = _mm_mul_ps(rsq00,rinv00); |
313 | |
314 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
315 | rt = _mm_mul_ps(r00,vftabscale); |
316 | vfitab = _mm_cvttps_epi32(rt); |
317 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
318 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
319 | |
320 | /* CUBIC SPLINE TABLE DISPERSION */ |
321 | vfitab = _mm_add_epi32(vfitab,ifour); |
322 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
323 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
324 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
325 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
326 | _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); |
327 | Heps = _mm_mul_ps(vfeps,H); |
328 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
329 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
330 | vvdw6 = _mm_mul_ps(c6_00,VV); |
331 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
332 | fvdw6 = _mm_mul_ps(c6_00,FF); |
333 | |
334 | /* CUBIC SPLINE TABLE REPULSION */ |
335 | vfitab = _mm_add_epi32(vfitab,ifour); |
336 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
337 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
338 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
339 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
340 | _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); |
341 | Heps = _mm_mul_ps(vfeps,H); |
342 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
343 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
344 | vvdw12 = _mm_mul_ps(c12_00,VV); |
345 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
346 | fvdw12 = _mm_mul_ps(c12_00,FF); |
347 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
348 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
349 | |
350 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
351 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
352 | |
353 | fscal = fvdw; |
354 | |
355 | /* Calculate temporary vectorial force */ |
356 | tx = _mm_mul_ps(fscal,dx00); |
357 | ty = _mm_mul_ps(fscal,dy00); |
358 | tz = _mm_mul_ps(fscal,dz00); |
359 | |
360 | /* Update vectorial force */ |
361 | fix0 = _mm_add_ps(fix0,tx); |
362 | fiy0 = _mm_add_ps(fiy0,ty); |
363 | fiz0 = _mm_add_ps(fiz0,tz); |
364 | |
365 | fjx0 = _mm_add_ps(fjx0,tx); |
366 | fjy0 = _mm_add_ps(fjy0,ty); |
367 | fjz0 = _mm_add_ps(fjz0,tz); |
368 | |
369 | /************************** |
370 | * CALCULATE INTERACTIONS * |
371 | **************************/ |
372 | |
373 | r11 = _mm_mul_ps(rsq11,rinv11); |
374 | |
375 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
376 | rt = _mm_mul_ps(r11,vftabscale); |
377 | vfitab = _mm_cvttps_epi32(rt); |
378 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
379 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
380 | |
381 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
382 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
383 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
384 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
385 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
386 | _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); |
387 | Heps = _mm_mul_ps(vfeps,H); |
388 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
389 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
390 | velec = _mm_mul_ps(qq11,VV); |
391 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
392 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11))); |
393 | |
394 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
395 | velecsum = _mm_add_ps(velecsum,velec); |
396 | |
397 | fscal = felec; |
398 | |
399 | /* Calculate temporary vectorial force */ |
400 | tx = _mm_mul_ps(fscal,dx11); |
401 | ty = _mm_mul_ps(fscal,dy11); |
402 | tz = _mm_mul_ps(fscal,dz11); |
403 | |
404 | /* Update vectorial force */ |
405 | fix1 = _mm_add_ps(fix1,tx); |
406 | fiy1 = _mm_add_ps(fiy1,ty); |
407 | fiz1 = _mm_add_ps(fiz1,tz); |
408 | |
409 | fjx1 = _mm_add_ps(fjx1,tx); |
410 | fjy1 = _mm_add_ps(fjy1,ty); |
411 | fjz1 = _mm_add_ps(fjz1,tz); |
412 | |
413 | /************************** |
414 | * CALCULATE INTERACTIONS * |
415 | **************************/ |
416 | |
417 | r12 = _mm_mul_ps(rsq12,rinv12); |
418 | |
419 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
420 | rt = _mm_mul_ps(r12,vftabscale); |
421 | vfitab = _mm_cvttps_epi32(rt); |
422 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
423 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
424 | |
425 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
426 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
427 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
428 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
429 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
430 | _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); |
431 | Heps = _mm_mul_ps(vfeps,H); |
432 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
433 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
434 | velec = _mm_mul_ps(qq12,VV); |
435 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
436 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12))); |
437 | |
438 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
439 | velecsum = _mm_add_ps(velecsum,velec); |
440 | |
441 | fscal = felec; |
442 | |
443 | /* Calculate temporary vectorial force */ |
444 | tx = _mm_mul_ps(fscal,dx12); |
445 | ty = _mm_mul_ps(fscal,dy12); |
446 | tz = _mm_mul_ps(fscal,dz12); |
447 | |
448 | /* Update vectorial force */ |
449 | fix1 = _mm_add_ps(fix1,tx); |
450 | fiy1 = _mm_add_ps(fiy1,ty); |
451 | fiz1 = _mm_add_ps(fiz1,tz); |
452 | |
453 | fjx2 = _mm_add_ps(fjx2,tx); |
454 | fjy2 = _mm_add_ps(fjy2,ty); |
455 | fjz2 = _mm_add_ps(fjz2,tz); |
456 | |
457 | /************************** |
458 | * CALCULATE INTERACTIONS * |
459 | **************************/ |
460 | |
461 | r13 = _mm_mul_ps(rsq13,rinv13); |
462 | |
463 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
464 | rt = _mm_mul_ps(r13,vftabscale); |
465 | vfitab = _mm_cvttps_epi32(rt); |
466 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
467 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
468 | |
469 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
470 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
471 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
472 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
473 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
474 | _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); |
475 | Heps = _mm_mul_ps(vfeps,H); |
476 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
477 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
478 | velec = _mm_mul_ps(qq13,VV); |
479 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
480 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13))); |
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,dx13); |
489 | ty = _mm_mul_ps(fscal,dy13); |
490 | tz = _mm_mul_ps(fscal,dz13); |
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 | fjx3 = _mm_add_ps(fjx3,tx); |
498 | fjy3 = _mm_add_ps(fjy3,ty); |
499 | fjz3 = _mm_add_ps(fjz3,tz); |
500 | |
501 | /************************** |
502 | * CALCULATE INTERACTIONS * |
503 | **************************/ |
504 | |
505 | r21 = _mm_mul_ps(rsq21,rinv21); |
506 | |
507 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
508 | rt = _mm_mul_ps(r21,vftabscale); |
509 | vfitab = _mm_cvttps_epi32(rt); |
510 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
511 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
512 | |
513 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
514 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
515 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
516 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
517 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
518 | _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); |
519 | Heps = _mm_mul_ps(vfeps,H); |
520 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
521 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
522 | velec = _mm_mul_ps(qq21,VV); |
523 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
524 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21))); |
525 | |
526 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
527 | velecsum = _mm_add_ps(velecsum,velec); |
528 | |
529 | fscal = felec; |
530 | |
531 | /* Calculate temporary vectorial force */ |
532 | tx = _mm_mul_ps(fscal,dx21); |
533 | ty = _mm_mul_ps(fscal,dy21); |
534 | tz = _mm_mul_ps(fscal,dz21); |
535 | |
536 | /* Update vectorial force */ |
537 | fix2 = _mm_add_ps(fix2,tx); |
538 | fiy2 = _mm_add_ps(fiy2,ty); |
539 | fiz2 = _mm_add_ps(fiz2,tz); |
540 | |
541 | fjx1 = _mm_add_ps(fjx1,tx); |
542 | fjy1 = _mm_add_ps(fjy1,ty); |
543 | fjz1 = _mm_add_ps(fjz1,tz); |
544 | |
545 | /************************** |
546 | * CALCULATE INTERACTIONS * |
547 | **************************/ |
548 | |
549 | r22 = _mm_mul_ps(rsq22,rinv22); |
550 | |
551 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
552 | rt = _mm_mul_ps(r22,vftabscale); |
553 | vfitab = _mm_cvttps_epi32(rt); |
554 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
555 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
556 | |
557 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
558 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
559 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
560 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
561 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
562 | _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); |
563 | Heps = _mm_mul_ps(vfeps,H); |
564 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
565 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
566 | velec = _mm_mul_ps(qq22,VV); |
567 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
568 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22))); |
569 | |
570 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
571 | velecsum = _mm_add_ps(velecsum,velec); |
572 | |
573 | fscal = felec; |
574 | |
575 | /* Calculate temporary vectorial force */ |
576 | tx = _mm_mul_ps(fscal,dx22); |
577 | ty = _mm_mul_ps(fscal,dy22); |
578 | tz = _mm_mul_ps(fscal,dz22); |
579 | |
580 | /* Update vectorial force */ |
581 | fix2 = _mm_add_ps(fix2,tx); |
582 | fiy2 = _mm_add_ps(fiy2,ty); |
583 | fiz2 = _mm_add_ps(fiz2,tz); |
584 | |
585 | fjx2 = _mm_add_ps(fjx2,tx); |
586 | fjy2 = _mm_add_ps(fjy2,ty); |
587 | fjz2 = _mm_add_ps(fjz2,tz); |
588 | |
589 | /************************** |
590 | * CALCULATE INTERACTIONS * |
591 | **************************/ |
592 | |
593 | r23 = _mm_mul_ps(rsq23,rinv23); |
594 | |
595 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
596 | rt = _mm_mul_ps(r23,vftabscale); |
597 | vfitab = _mm_cvttps_epi32(rt); |
598 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
599 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
600 | |
601 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
602 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
603 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
604 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
605 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
606 | _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); |
607 | Heps = _mm_mul_ps(vfeps,H); |
608 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
609 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
610 | velec = _mm_mul_ps(qq23,VV); |
611 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
612 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23))); |
613 | |
614 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
615 | velecsum = _mm_add_ps(velecsum,velec); |
616 | |
617 | fscal = felec; |
618 | |
619 | /* Calculate temporary vectorial force */ |
620 | tx = _mm_mul_ps(fscal,dx23); |
621 | ty = _mm_mul_ps(fscal,dy23); |
622 | tz = _mm_mul_ps(fscal,dz23); |
623 | |
624 | /* Update vectorial force */ |
625 | fix2 = _mm_add_ps(fix2,tx); |
626 | fiy2 = _mm_add_ps(fiy2,ty); |
627 | fiz2 = _mm_add_ps(fiz2,tz); |
628 | |
629 | fjx3 = _mm_add_ps(fjx3,tx); |
630 | fjy3 = _mm_add_ps(fjy3,ty); |
631 | fjz3 = _mm_add_ps(fjz3,tz); |
632 | |
633 | /************************** |
634 | * CALCULATE INTERACTIONS * |
635 | **************************/ |
636 | |
637 | r31 = _mm_mul_ps(rsq31,rinv31); |
638 | |
639 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
640 | rt = _mm_mul_ps(r31,vftabscale); |
641 | vfitab = _mm_cvttps_epi32(rt); |
642 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
643 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
644 | |
645 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
646 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
647 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
648 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
649 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
650 | _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); |
651 | Heps = _mm_mul_ps(vfeps,H); |
652 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
653 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
654 | velec = _mm_mul_ps(qq31,VV); |
655 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
656 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31))); |
657 | |
658 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
659 | velecsum = _mm_add_ps(velecsum,velec); |
660 | |
661 | fscal = felec; |
662 | |
663 | /* Calculate temporary vectorial force */ |
664 | tx = _mm_mul_ps(fscal,dx31); |
665 | ty = _mm_mul_ps(fscal,dy31); |
666 | tz = _mm_mul_ps(fscal,dz31); |
667 | |
668 | /* Update vectorial force */ |
669 | fix3 = _mm_add_ps(fix3,tx); |
670 | fiy3 = _mm_add_ps(fiy3,ty); |
671 | fiz3 = _mm_add_ps(fiz3,tz); |
672 | |
673 | fjx1 = _mm_add_ps(fjx1,tx); |
674 | fjy1 = _mm_add_ps(fjy1,ty); |
675 | fjz1 = _mm_add_ps(fjz1,tz); |
676 | |
677 | /************************** |
678 | * CALCULATE INTERACTIONS * |
679 | **************************/ |
680 | |
681 | r32 = _mm_mul_ps(rsq32,rinv32); |
682 | |
683 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
684 | rt = _mm_mul_ps(r32,vftabscale); |
685 | vfitab = _mm_cvttps_epi32(rt); |
686 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
687 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
688 | |
689 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
690 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
691 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
692 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
693 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
694 | _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); |
695 | Heps = _mm_mul_ps(vfeps,H); |
696 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
697 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
698 | velec = _mm_mul_ps(qq32,VV); |
699 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
700 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32))); |
701 | |
702 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
703 | velecsum = _mm_add_ps(velecsum,velec); |
704 | |
705 | fscal = felec; |
706 | |
707 | /* Calculate temporary vectorial force */ |
708 | tx = _mm_mul_ps(fscal,dx32); |
709 | ty = _mm_mul_ps(fscal,dy32); |
710 | tz = _mm_mul_ps(fscal,dz32); |
711 | |
712 | /* Update vectorial force */ |
713 | fix3 = _mm_add_ps(fix3,tx); |
714 | fiy3 = _mm_add_ps(fiy3,ty); |
715 | fiz3 = _mm_add_ps(fiz3,tz); |
716 | |
717 | fjx2 = _mm_add_ps(fjx2,tx); |
718 | fjy2 = _mm_add_ps(fjy2,ty); |
719 | fjz2 = _mm_add_ps(fjz2,tz); |
720 | |
721 | /************************** |
722 | * CALCULATE INTERACTIONS * |
723 | **************************/ |
724 | |
725 | r33 = _mm_mul_ps(rsq33,rinv33); |
726 | |
727 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
728 | rt = _mm_mul_ps(r33,vftabscale); |
729 | vfitab = _mm_cvttps_epi32(rt); |
730 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
731 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
732 | |
733 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
734 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
735 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
736 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
737 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
738 | _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); |
739 | Heps = _mm_mul_ps(vfeps,H); |
740 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
741 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
742 | velec = _mm_mul_ps(qq33,VV); |
743 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
744 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33))); |
745 | |
746 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
747 | velecsum = _mm_add_ps(velecsum,velec); |
748 | |
749 | fscal = felec; |
750 | |
751 | /* Calculate temporary vectorial force */ |
752 | tx = _mm_mul_ps(fscal,dx33); |
753 | ty = _mm_mul_ps(fscal,dy33); |
754 | tz = _mm_mul_ps(fscal,dz33); |
755 | |
756 | /* Update vectorial force */ |
757 | fix3 = _mm_add_ps(fix3,tx); |
758 | fiy3 = _mm_add_ps(fiy3,ty); |
759 | fiz3 = _mm_add_ps(fiz3,tz); |
760 | |
761 | fjx3 = _mm_add_ps(fjx3,tx); |
762 | fjy3 = _mm_add_ps(fjy3,ty); |
763 | fjz3 = _mm_add_ps(fjz3,tz); |
764 | |
765 | fjptrA = f+j_coord_offsetA; |
766 | fjptrB = f+j_coord_offsetB; |
767 | fjptrC = f+j_coord_offsetC; |
768 | fjptrD = f+j_coord_offsetD; |
769 | |
770 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
771 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
772 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
773 | |
774 | /* Inner loop uses 446 flops */ |
775 | } |
776 | |
777 | if(jidx<j_index_end) |
778 | { |
779 | |
780 | /* Get j neighbor index, and coordinate index */ |
781 | jnrlistA = jjnr[jidx]; |
782 | jnrlistB = jjnr[jidx+1]; |
783 | jnrlistC = jjnr[jidx+2]; |
784 | jnrlistD = jjnr[jidx+3]; |
785 | /* Sign of each element will be negative for non-real atoms. |
786 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
787 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
788 | */ |
789 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
790 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
791 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
792 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
793 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
794 | j_coord_offsetA = DIM3*jnrA; |
795 | j_coord_offsetB = DIM3*jnrB; |
796 | j_coord_offsetC = DIM3*jnrC; |
797 | j_coord_offsetD = DIM3*jnrD; |
798 | |
799 | /* load j atom coordinates */ |
800 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
801 | x+j_coord_offsetC,x+j_coord_offsetD, |
802 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
803 | &jy2,&jz2,&jx3,&jy3,&jz3); |
804 | |
805 | /* Calculate displacement vector */ |
806 | dx00 = _mm_sub_ps(ix0,jx0); |
807 | dy00 = _mm_sub_ps(iy0,jy0); |
808 | dz00 = _mm_sub_ps(iz0,jz0); |
809 | dx11 = _mm_sub_ps(ix1,jx1); |
810 | dy11 = _mm_sub_ps(iy1,jy1); |
811 | dz11 = _mm_sub_ps(iz1,jz1); |
812 | dx12 = _mm_sub_ps(ix1,jx2); |
813 | dy12 = _mm_sub_ps(iy1,jy2); |
814 | dz12 = _mm_sub_ps(iz1,jz2); |
815 | dx13 = _mm_sub_ps(ix1,jx3); |
816 | dy13 = _mm_sub_ps(iy1,jy3); |
817 | dz13 = _mm_sub_ps(iz1,jz3); |
818 | dx21 = _mm_sub_ps(ix2,jx1); |
819 | dy21 = _mm_sub_ps(iy2,jy1); |
820 | dz21 = _mm_sub_ps(iz2,jz1); |
821 | dx22 = _mm_sub_ps(ix2,jx2); |
822 | dy22 = _mm_sub_ps(iy2,jy2); |
823 | dz22 = _mm_sub_ps(iz2,jz2); |
824 | dx23 = _mm_sub_ps(ix2,jx3); |
825 | dy23 = _mm_sub_ps(iy2,jy3); |
826 | dz23 = _mm_sub_ps(iz2,jz3); |
827 | dx31 = _mm_sub_ps(ix3,jx1); |
828 | dy31 = _mm_sub_ps(iy3,jy1); |
829 | dz31 = _mm_sub_ps(iz3,jz1); |
830 | dx32 = _mm_sub_ps(ix3,jx2); |
831 | dy32 = _mm_sub_ps(iy3,jy2); |
832 | dz32 = _mm_sub_ps(iz3,jz2); |
833 | dx33 = _mm_sub_ps(ix3,jx3); |
834 | dy33 = _mm_sub_ps(iy3,jy3); |
835 | dz33 = _mm_sub_ps(iz3,jz3); |
836 | |
837 | /* Calculate squared distance and things based on it */ |
838 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
839 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
840 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
841 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
842 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
843 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
844 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
845 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
846 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
847 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
848 | |
849 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
850 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
851 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
852 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
853 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
854 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
855 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
856 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
857 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
858 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
859 | |
860 | fjx0 = _mm_setzero_ps(); |
861 | fjy0 = _mm_setzero_ps(); |
862 | fjz0 = _mm_setzero_ps(); |
863 | fjx1 = _mm_setzero_ps(); |
864 | fjy1 = _mm_setzero_ps(); |
865 | fjz1 = _mm_setzero_ps(); |
866 | fjx2 = _mm_setzero_ps(); |
867 | fjy2 = _mm_setzero_ps(); |
868 | fjz2 = _mm_setzero_ps(); |
869 | fjx3 = _mm_setzero_ps(); |
870 | fjy3 = _mm_setzero_ps(); |
871 | fjz3 = _mm_setzero_ps(); |
872 | |
873 | /************************** |
874 | * CALCULATE INTERACTIONS * |
875 | **************************/ |
876 | |
877 | r00 = _mm_mul_ps(rsq00,rinv00); |
878 | r00 = _mm_andnot_ps(dummy_mask,r00); |
879 | |
880 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
881 | rt = _mm_mul_ps(r00,vftabscale); |
882 | vfitab = _mm_cvttps_epi32(rt); |
883 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
884 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
885 | |
886 | /* CUBIC SPLINE TABLE DISPERSION */ |
887 | vfitab = _mm_add_epi32(vfitab,ifour); |
888 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
889 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
890 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
891 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
892 | _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); |
893 | Heps = _mm_mul_ps(vfeps,H); |
894 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
895 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
896 | vvdw6 = _mm_mul_ps(c6_00,VV); |
897 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
898 | fvdw6 = _mm_mul_ps(c6_00,FF); |
899 | |
900 | /* CUBIC SPLINE TABLE REPULSION */ |
901 | vfitab = _mm_add_epi32(vfitab,ifour); |
902 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
903 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
904 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
905 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
906 | _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); |
907 | Heps = _mm_mul_ps(vfeps,H); |
908 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
909 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
910 | vvdw12 = _mm_mul_ps(c12_00,VV); |
911 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
912 | fvdw12 = _mm_mul_ps(c12_00,FF); |
913 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
914 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
915 | |
916 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
917 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
918 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
919 | |
920 | fscal = fvdw; |
921 | |
922 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
923 | |
924 | /* Calculate temporary vectorial force */ |
925 | tx = _mm_mul_ps(fscal,dx00); |
926 | ty = _mm_mul_ps(fscal,dy00); |
927 | tz = _mm_mul_ps(fscal,dz00); |
928 | |
929 | /* Update vectorial force */ |
930 | fix0 = _mm_add_ps(fix0,tx); |
931 | fiy0 = _mm_add_ps(fiy0,ty); |
932 | fiz0 = _mm_add_ps(fiz0,tz); |
933 | |
934 | fjx0 = _mm_add_ps(fjx0,tx); |
935 | fjy0 = _mm_add_ps(fjy0,ty); |
936 | fjz0 = _mm_add_ps(fjz0,tz); |
937 | |
938 | /************************** |
939 | * CALCULATE INTERACTIONS * |
940 | **************************/ |
941 | |
942 | r11 = _mm_mul_ps(rsq11,rinv11); |
943 | r11 = _mm_andnot_ps(dummy_mask,r11); |
944 | |
945 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
946 | rt = _mm_mul_ps(r11,vftabscale); |
947 | vfitab = _mm_cvttps_epi32(rt); |
948 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
949 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
950 | |
951 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
952 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
953 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
954 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
955 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
956 | _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); |
957 | Heps = _mm_mul_ps(vfeps,H); |
958 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
959 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
960 | velec = _mm_mul_ps(qq11,VV); |
961 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
962 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11))); |
963 | |
964 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
965 | velec = _mm_andnot_ps(dummy_mask,velec); |
966 | velecsum = _mm_add_ps(velecsum,velec); |
967 | |
968 | fscal = felec; |
969 | |
970 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
971 | |
972 | /* Calculate temporary vectorial force */ |
973 | tx = _mm_mul_ps(fscal,dx11); |
974 | ty = _mm_mul_ps(fscal,dy11); |
975 | tz = _mm_mul_ps(fscal,dz11); |
976 | |
977 | /* Update vectorial force */ |
978 | fix1 = _mm_add_ps(fix1,tx); |
979 | fiy1 = _mm_add_ps(fiy1,ty); |
980 | fiz1 = _mm_add_ps(fiz1,tz); |
981 | |
982 | fjx1 = _mm_add_ps(fjx1,tx); |
983 | fjy1 = _mm_add_ps(fjy1,ty); |
984 | fjz1 = _mm_add_ps(fjz1,tz); |
985 | |
986 | /************************** |
987 | * CALCULATE INTERACTIONS * |
988 | **************************/ |
989 | |
990 | r12 = _mm_mul_ps(rsq12,rinv12); |
991 | r12 = _mm_andnot_ps(dummy_mask,r12); |
992 | |
993 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
994 | rt = _mm_mul_ps(r12,vftabscale); |
995 | vfitab = _mm_cvttps_epi32(rt); |
996 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
997 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
998 | |
999 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1000 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1001 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1002 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1003 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1004 | _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); |
1005 | Heps = _mm_mul_ps(vfeps,H); |
1006 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1007 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1008 | velec = _mm_mul_ps(qq12,VV); |
1009 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1010 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12))); |
1011 | |
1012 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1013 | velec = _mm_andnot_ps(dummy_mask,velec); |
1014 | velecsum = _mm_add_ps(velecsum,velec); |
1015 | |
1016 | fscal = felec; |
1017 | |
1018 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1019 | |
1020 | /* Calculate temporary vectorial force */ |
1021 | tx = _mm_mul_ps(fscal,dx12); |
1022 | ty = _mm_mul_ps(fscal,dy12); |
1023 | tz = _mm_mul_ps(fscal,dz12); |
1024 | |
1025 | /* Update vectorial force */ |
1026 | fix1 = _mm_add_ps(fix1,tx); |
1027 | fiy1 = _mm_add_ps(fiy1,ty); |
1028 | fiz1 = _mm_add_ps(fiz1,tz); |
1029 | |
1030 | fjx2 = _mm_add_ps(fjx2,tx); |
1031 | fjy2 = _mm_add_ps(fjy2,ty); |
1032 | fjz2 = _mm_add_ps(fjz2,tz); |
1033 | |
1034 | /************************** |
1035 | * CALCULATE INTERACTIONS * |
1036 | **************************/ |
1037 | |
1038 | r13 = _mm_mul_ps(rsq13,rinv13); |
1039 | r13 = _mm_andnot_ps(dummy_mask,r13); |
1040 | |
1041 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1042 | rt = _mm_mul_ps(r13,vftabscale); |
1043 | vfitab = _mm_cvttps_epi32(rt); |
1044 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1045 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1046 | |
1047 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1048 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1049 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1050 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1051 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1052 | _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); |
1053 | Heps = _mm_mul_ps(vfeps,H); |
1054 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1055 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1056 | velec = _mm_mul_ps(qq13,VV); |
1057 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1058 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13))); |
1059 | |
1060 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1061 | velec = _mm_andnot_ps(dummy_mask,velec); |
1062 | velecsum = _mm_add_ps(velecsum,velec); |
1063 | |
1064 | fscal = felec; |
1065 | |
1066 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1067 | |
1068 | /* Calculate temporary vectorial force */ |
1069 | tx = _mm_mul_ps(fscal,dx13); |
1070 | ty = _mm_mul_ps(fscal,dy13); |
1071 | tz = _mm_mul_ps(fscal,dz13); |
1072 | |
1073 | /* Update vectorial force */ |
1074 | fix1 = _mm_add_ps(fix1,tx); |
1075 | fiy1 = _mm_add_ps(fiy1,ty); |
1076 | fiz1 = _mm_add_ps(fiz1,tz); |
1077 | |
1078 | fjx3 = _mm_add_ps(fjx3,tx); |
1079 | fjy3 = _mm_add_ps(fjy3,ty); |
1080 | fjz3 = _mm_add_ps(fjz3,tz); |
1081 | |
1082 | /************************** |
1083 | * CALCULATE INTERACTIONS * |
1084 | **************************/ |
1085 | |
1086 | r21 = _mm_mul_ps(rsq21,rinv21); |
1087 | r21 = _mm_andnot_ps(dummy_mask,r21); |
1088 | |
1089 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1090 | rt = _mm_mul_ps(r21,vftabscale); |
1091 | vfitab = _mm_cvttps_epi32(rt); |
1092 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1093 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1094 | |
1095 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1096 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1097 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1098 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1099 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1100 | _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); |
1101 | Heps = _mm_mul_ps(vfeps,H); |
1102 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1103 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1104 | velec = _mm_mul_ps(qq21,VV); |
1105 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1106 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21))); |
1107 | |
1108 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1109 | velec = _mm_andnot_ps(dummy_mask,velec); |
1110 | velecsum = _mm_add_ps(velecsum,velec); |
1111 | |
1112 | fscal = felec; |
1113 | |
1114 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1115 | |
1116 | /* Calculate temporary vectorial force */ |
1117 | tx = _mm_mul_ps(fscal,dx21); |
1118 | ty = _mm_mul_ps(fscal,dy21); |
1119 | tz = _mm_mul_ps(fscal,dz21); |
1120 | |
1121 | /* Update vectorial force */ |
1122 | fix2 = _mm_add_ps(fix2,tx); |
1123 | fiy2 = _mm_add_ps(fiy2,ty); |
1124 | fiz2 = _mm_add_ps(fiz2,tz); |
1125 | |
1126 | fjx1 = _mm_add_ps(fjx1,tx); |
1127 | fjy1 = _mm_add_ps(fjy1,ty); |
1128 | fjz1 = _mm_add_ps(fjz1,tz); |
1129 | |
1130 | /************************** |
1131 | * CALCULATE INTERACTIONS * |
1132 | **************************/ |
1133 | |
1134 | r22 = _mm_mul_ps(rsq22,rinv22); |
1135 | r22 = _mm_andnot_ps(dummy_mask,r22); |
1136 | |
1137 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1138 | rt = _mm_mul_ps(r22,vftabscale); |
1139 | vfitab = _mm_cvttps_epi32(rt); |
1140 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1141 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1142 | |
1143 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1144 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1145 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1146 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1147 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1148 | _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); |
1149 | Heps = _mm_mul_ps(vfeps,H); |
1150 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1151 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1152 | velec = _mm_mul_ps(qq22,VV); |
1153 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1154 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22))); |
1155 | |
1156 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1157 | velec = _mm_andnot_ps(dummy_mask,velec); |
1158 | velecsum = _mm_add_ps(velecsum,velec); |
1159 | |
1160 | fscal = felec; |
1161 | |
1162 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1163 | |
1164 | /* Calculate temporary vectorial force */ |
1165 | tx = _mm_mul_ps(fscal,dx22); |
1166 | ty = _mm_mul_ps(fscal,dy22); |
1167 | tz = _mm_mul_ps(fscal,dz22); |
1168 | |
1169 | /* Update vectorial force */ |
1170 | fix2 = _mm_add_ps(fix2,tx); |
1171 | fiy2 = _mm_add_ps(fiy2,ty); |
1172 | fiz2 = _mm_add_ps(fiz2,tz); |
1173 | |
1174 | fjx2 = _mm_add_ps(fjx2,tx); |
1175 | fjy2 = _mm_add_ps(fjy2,ty); |
1176 | fjz2 = _mm_add_ps(fjz2,tz); |
1177 | |
1178 | /************************** |
1179 | * CALCULATE INTERACTIONS * |
1180 | **************************/ |
1181 | |
1182 | r23 = _mm_mul_ps(rsq23,rinv23); |
1183 | r23 = _mm_andnot_ps(dummy_mask,r23); |
1184 | |
1185 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1186 | rt = _mm_mul_ps(r23,vftabscale); |
1187 | vfitab = _mm_cvttps_epi32(rt); |
1188 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1189 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1190 | |
1191 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1192 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1193 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1194 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1195 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1196 | _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); |
1197 | Heps = _mm_mul_ps(vfeps,H); |
1198 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1199 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1200 | velec = _mm_mul_ps(qq23,VV); |
1201 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1202 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23))); |
1203 | |
1204 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1205 | velec = _mm_andnot_ps(dummy_mask,velec); |
1206 | velecsum = _mm_add_ps(velecsum,velec); |
1207 | |
1208 | fscal = felec; |
1209 | |
1210 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1211 | |
1212 | /* Calculate temporary vectorial force */ |
1213 | tx = _mm_mul_ps(fscal,dx23); |
1214 | ty = _mm_mul_ps(fscal,dy23); |
1215 | tz = _mm_mul_ps(fscal,dz23); |
1216 | |
1217 | /* Update vectorial force */ |
1218 | fix2 = _mm_add_ps(fix2,tx); |
1219 | fiy2 = _mm_add_ps(fiy2,ty); |
1220 | fiz2 = _mm_add_ps(fiz2,tz); |
1221 | |
1222 | fjx3 = _mm_add_ps(fjx3,tx); |
1223 | fjy3 = _mm_add_ps(fjy3,ty); |
1224 | fjz3 = _mm_add_ps(fjz3,tz); |
1225 | |
1226 | /************************** |
1227 | * CALCULATE INTERACTIONS * |
1228 | **************************/ |
1229 | |
1230 | r31 = _mm_mul_ps(rsq31,rinv31); |
1231 | r31 = _mm_andnot_ps(dummy_mask,r31); |
1232 | |
1233 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1234 | rt = _mm_mul_ps(r31,vftabscale); |
1235 | vfitab = _mm_cvttps_epi32(rt); |
1236 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1237 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1238 | |
1239 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1240 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1241 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1242 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1243 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1244 | _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); |
1245 | Heps = _mm_mul_ps(vfeps,H); |
1246 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1247 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1248 | velec = _mm_mul_ps(qq31,VV); |
1249 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1250 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31))); |
1251 | |
1252 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1253 | velec = _mm_andnot_ps(dummy_mask,velec); |
1254 | velecsum = _mm_add_ps(velecsum,velec); |
1255 | |
1256 | fscal = felec; |
1257 | |
1258 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1259 | |
1260 | /* Calculate temporary vectorial force */ |
1261 | tx = _mm_mul_ps(fscal,dx31); |
1262 | ty = _mm_mul_ps(fscal,dy31); |
1263 | tz = _mm_mul_ps(fscal,dz31); |
1264 | |
1265 | /* Update vectorial force */ |
1266 | fix3 = _mm_add_ps(fix3,tx); |
1267 | fiy3 = _mm_add_ps(fiy3,ty); |
1268 | fiz3 = _mm_add_ps(fiz3,tz); |
1269 | |
1270 | fjx1 = _mm_add_ps(fjx1,tx); |
1271 | fjy1 = _mm_add_ps(fjy1,ty); |
1272 | fjz1 = _mm_add_ps(fjz1,tz); |
1273 | |
1274 | /************************** |
1275 | * CALCULATE INTERACTIONS * |
1276 | **************************/ |
1277 | |
1278 | r32 = _mm_mul_ps(rsq32,rinv32); |
1279 | r32 = _mm_andnot_ps(dummy_mask,r32); |
1280 | |
1281 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1282 | rt = _mm_mul_ps(r32,vftabscale); |
1283 | vfitab = _mm_cvttps_epi32(rt); |
1284 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1285 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1286 | |
1287 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1288 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1289 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1290 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1291 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1292 | _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); |
1293 | Heps = _mm_mul_ps(vfeps,H); |
1294 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1295 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1296 | velec = _mm_mul_ps(qq32,VV); |
1297 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1298 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32))); |
1299 | |
1300 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1301 | velec = _mm_andnot_ps(dummy_mask,velec); |
1302 | velecsum = _mm_add_ps(velecsum,velec); |
1303 | |
1304 | fscal = felec; |
1305 | |
1306 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1307 | |
1308 | /* Calculate temporary vectorial force */ |
1309 | tx = _mm_mul_ps(fscal,dx32); |
1310 | ty = _mm_mul_ps(fscal,dy32); |
1311 | tz = _mm_mul_ps(fscal,dz32); |
1312 | |
1313 | /* Update vectorial force */ |
1314 | fix3 = _mm_add_ps(fix3,tx); |
1315 | fiy3 = _mm_add_ps(fiy3,ty); |
1316 | fiz3 = _mm_add_ps(fiz3,tz); |
1317 | |
1318 | fjx2 = _mm_add_ps(fjx2,tx); |
1319 | fjy2 = _mm_add_ps(fjy2,ty); |
1320 | fjz2 = _mm_add_ps(fjz2,tz); |
1321 | |
1322 | /************************** |
1323 | * CALCULATE INTERACTIONS * |
1324 | **************************/ |
1325 | |
1326 | r33 = _mm_mul_ps(rsq33,rinv33); |
1327 | r33 = _mm_andnot_ps(dummy_mask,r33); |
1328 | |
1329 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1330 | rt = _mm_mul_ps(r33,vftabscale); |
1331 | vfitab = _mm_cvttps_epi32(rt); |
1332 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1333 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1334 | |
1335 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1336 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1337 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1338 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1339 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1340 | _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); |
1341 | Heps = _mm_mul_ps(vfeps,H); |
1342 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1343 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1344 | velec = _mm_mul_ps(qq33,VV); |
1345 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1346 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33))); |
1347 | |
1348 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1349 | velec = _mm_andnot_ps(dummy_mask,velec); |
1350 | velecsum = _mm_add_ps(velecsum,velec); |
1351 | |
1352 | fscal = felec; |
1353 | |
1354 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1355 | |
1356 | /* Calculate temporary vectorial force */ |
1357 | tx = _mm_mul_ps(fscal,dx33); |
1358 | ty = _mm_mul_ps(fscal,dy33); |
1359 | tz = _mm_mul_ps(fscal,dz33); |
1360 | |
1361 | /* Update vectorial force */ |
1362 | fix3 = _mm_add_ps(fix3,tx); |
1363 | fiy3 = _mm_add_ps(fiy3,ty); |
1364 | fiz3 = _mm_add_ps(fiz3,tz); |
1365 | |
1366 | fjx3 = _mm_add_ps(fjx3,tx); |
1367 | fjy3 = _mm_add_ps(fjy3,ty); |
1368 | fjz3 = _mm_add_ps(fjz3,tz); |
1369 | |
1370 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1371 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1372 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1373 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1374 | |
1375 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1376 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
1377 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
1378 | |
1379 | /* Inner loop uses 456 flops */ |
1380 | } |
1381 | |
1382 | /* End of innermost loop */ |
1383 | |
1384 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1385 | f+i_coord_offset,fshift+i_shift_offset); |
1386 | |
1387 | ggid = gid[iidx]; |
1388 | /* Update potential energies */ |
1389 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1390 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1391 | |
1392 | /* Increment number of inner iterations */ |
1393 | inneriter += j_index_end - j_index_start; |
1394 | |
1395 | /* Outer loop uses 26 flops */ |
1396 | } |
1397 | |
1398 | /* Increment number of outer iterations */ |
1399 | outeriter += nri; |
1400 | |
1401 | /* Update outer/inner flops */ |
1402 | |
1403 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*456)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*26 + inneriter*456; |
1404 | } |
1405 | /* |
1406 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sse4_1_single |
1407 | * Electrostatics interaction: CubicSplineTable |
1408 | * VdW interaction: CubicSplineTable |
1409 | * Geometry: Water4-Water4 |
1410 | * Calculate force/pot: Force |
1411 | */ |
1412 | void |
1413 | nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sse4_1_single |
1414 | (t_nblist * gmx_restrict nlist, |
1415 | rvec * gmx_restrict xx, |
1416 | rvec * gmx_restrict ff, |
1417 | t_forcerec * gmx_restrict fr, |
1418 | t_mdatoms * gmx_restrict mdatoms, |
1419 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1420 | t_nrnb * gmx_restrict nrnb) |
1421 | { |
1422 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1423 | * just 0 for non-waters. |
1424 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1425 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1426 | */ |
1427 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1428 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1429 | int jnrA,jnrB,jnrC,jnrD; |
1430 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1431 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1432 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1433 | real rcutoff_scalar; |
1434 | real *shiftvec,*fshift,*x,*f; |
1435 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1436 | real scratch[4*DIM3]; |
1437 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1438 | int vdwioffset0; |
1439 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1440 | int vdwioffset1; |
1441 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1442 | int vdwioffset2; |
1443 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1444 | int vdwioffset3; |
1445 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
1446 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1447 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1448 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1449 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1450 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1451 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1452 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
1453 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
1454 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1455 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1456 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1457 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
1458 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1459 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1460 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
1461 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
1462 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
1463 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
1464 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1465 | real *charge; |
1466 | int nvdwtype; |
1467 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1468 | int *vdwtype; |
1469 | real *vdwparam; |
1470 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1471 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1472 | __m128i vfitab; |
1473 | __m128i ifour = _mm_set1_epi32(4); |
1474 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
1475 | real *vftab; |
1476 | __m128 dummy_mask,cutoff_mask; |
1477 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1478 | __m128 one = _mm_set1_ps(1.0); |
1479 | __m128 two = _mm_set1_ps(2.0); |
1480 | x = xx[0]; |
1481 | f = ff[0]; |
1482 | |
1483 | nri = nlist->nri; |
1484 | iinr = nlist->iinr; |
1485 | jindex = nlist->jindex; |
1486 | jjnr = nlist->jjnr; |
1487 | shiftidx = nlist->shift; |
1488 | gid = nlist->gid; |
1489 | shiftvec = fr->shift_vec[0]; |
1490 | fshift = fr->fshift[0]; |
1491 | facel = _mm_set1_ps(fr->epsfac); |
1492 | charge = mdatoms->chargeA; |
1493 | nvdwtype = fr->ntype; |
1494 | vdwparam = fr->nbfp; |
1495 | vdwtype = mdatoms->typeA; |
1496 | |
1497 | vftab = kernel_data->table_elec_vdw->data; |
1498 | vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale); |
1499 | |
1500 | /* Setup water-specific parameters */ |
1501 | inr = nlist->iinr[0]; |
1502 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1503 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1504 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
1505 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1506 | |
1507 | jq1 = _mm_set1_ps(charge[inr+1]); |
1508 | jq2 = _mm_set1_ps(charge[inr+2]); |
1509 | jq3 = _mm_set1_ps(charge[inr+3]); |
1510 | vdwjidx0A = 2*vdwtype[inr+0]; |
1511 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1512 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1513 | qq11 = _mm_mul_ps(iq1,jq1); |
1514 | qq12 = _mm_mul_ps(iq1,jq2); |
1515 | qq13 = _mm_mul_ps(iq1,jq3); |
1516 | qq21 = _mm_mul_ps(iq2,jq1); |
1517 | qq22 = _mm_mul_ps(iq2,jq2); |
1518 | qq23 = _mm_mul_ps(iq2,jq3); |
1519 | qq31 = _mm_mul_ps(iq3,jq1); |
1520 | qq32 = _mm_mul_ps(iq3,jq2); |
1521 | qq33 = _mm_mul_ps(iq3,jq3); |
1522 | |
1523 | /* Avoid stupid compiler warnings */ |
1524 | jnrA = jnrB = jnrC = jnrD = 0; |
1525 | j_coord_offsetA = 0; |
1526 | j_coord_offsetB = 0; |
Value stored to 'j_coord_offsetB' is never read | |
1527 | j_coord_offsetC = 0; |
1528 | j_coord_offsetD = 0; |
1529 | |
1530 | outeriter = 0; |
1531 | inneriter = 0; |
1532 | |
1533 | for(iidx=0;iidx<4*DIM3;iidx++) |
1534 | { |
1535 | scratch[iidx] = 0.0; |
1536 | } |
1537 | |
1538 | /* Start outer loop over neighborlists */ |
1539 | for(iidx=0; iidx<nri; iidx++) |
1540 | { |
1541 | /* Load shift vector for this list */ |
1542 | i_shift_offset = DIM3*shiftidx[iidx]; |
1543 | |
1544 | /* Load limits for loop over neighbors */ |
1545 | j_index_start = jindex[iidx]; |
1546 | j_index_end = jindex[iidx+1]; |
1547 | |
1548 | /* Get outer coordinate index */ |
1549 | inr = iinr[iidx]; |
1550 | i_coord_offset = DIM3*inr; |
1551 | |
1552 | /* Load i particle coords and add shift vector */ |
1553 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1554 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
1555 | |
1556 | fix0 = _mm_setzero_ps(); |
1557 | fiy0 = _mm_setzero_ps(); |
1558 | fiz0 = _mm_setzero_ps(); |
1559 | fix1 = _mm_setzero_ps(); |
1560 | fiy1 = _mm_setzero_ps(); |
1561 | fiz1 = _mm_setzero_ps(); |
1562 | fix2 = _mm_setzero_ps(); |
1563 | fiy2 = _mm_setzero_ps(); |
1564 | fiz2 = _mm_setzero_ps(); |
1565 | fix3 = _mm_setzero_ps(); |
1566 | fiy3 = _mm_setzero_ps(); |
1567 | fiz3 = _mm_setzero_ps(); |
1568 | |
1569 | /* Start inner kernel loop */ |
1570 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1571 | { |
1572 | |
1573 | /* Get j neighbor index, and coordinate index */ |
1574 | jnrA = jjnr[jidx]; |
1575 | jnrB = jjnr[jidx+1]; |
1576 | jnrC = jjnr[jidx+2]; |
1577 | jnrD = jjnr[jidx+3]; |
1578 | j_coord_offsetA = DIM3*jnrA; |
1579 | j_coord_offsetB = DIM3*jnrB; |
1580 | j_coord_offsetC = DIM3*jnrC; |
1581 | j_coord_offsetD = DIM3*jnrD; |
1582 | |
1583 | /* load j atom coordinates */ |
1584 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1585 | x+j_coord_offsetC,x+j_coord_offsetD, |
1586 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
1587 | &jy2,&jz2,&jx3,&jy3,&jz3); |
1588 | |
1589 | /* Calculate displacement vector */ |
1590 | dx00 = _mm_sub_ps(ix0,jx0); |
1591 | dy00 = _mm_sub_ps(iy0,jy0); |
1592 | dz00 = _mm_sub_ps(iz0,jz0); |
1593 | dx11 = _mm_sub_ps(ix1,jx1); |
1594 | dy11 = _mm_sub_ps(iy1,jy1); |
1595 | dz11 = _mm_sub_ps(iz1,jz1); |
1596 | dx12 = _mm_sub_ps(ix1,jx2); |
1597 | dy12 = _mm_sub_ps(iy1,jy2); |
1598 | dz12 = _mm_sub_ps(iz1,jz2); |
1599 | dx13 = _mm_sub_ps(ix1,jx3); |
1600 | dy13 = _mm_sub_ps(iy1,jy3); |
1601 | dz13 = _mm_sub_ps(iz1,jz3); |
1602 | dx21 = _mm_sub_ps(ix2,jx1); |
1603 | dy21 = _mm_sub_ps(iy2,jy1); |
1604 | dz21 = _mm_sub_ps(iz2,jz1); |
1605 | dx22 = _mm_sub_ps(ix2,jx2); |
1606 | dy22 = _mm_sub_ps(iy2,jy2); |
1607 | dz22 = _mm_sub_ps(iz2,jz2); |
1608 | dx23 = _mm_sub_ps(ix2,jx3); |
1609 | dy23 = _mm_sub_ps(iy2,jy3); |
1610 | dz23 = _mm_sub_ps(iz2,jz3); |
1611 | dx31 = _mm_sub_ps(ix3,jx1); |
1612 | dy31 = _mm_sub_ps(iy3,jy1); |
1613 | dz31 = _mm_sub_ps(iz3,jz1); |
1614 | dx32 = _mm_sub_ps(ix3,jx2); |
1615 | dy32 = _mm_sub_ps(iy3,jy2); |
1616 | dz32 = _mm_sub_ps(iz3,jz2); |
1617 | dx33 = _mm_sub_ps(ix3,jx3); |
1618 | dy33 = _mm_sub_ps(iy3,jy3); |
1619 | dz33 = _mm_sub_ps(iz3,jz3); |
1620 | |
1621 | /* Calculate squared distance and things based on it */ |
1622 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1623 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1624 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1625 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
1626 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1627 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1628 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
1629 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
1630 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
1631 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
1632 | |
1633 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1634 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1635 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1636 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
1637 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1638 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1639 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
1640 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
1641 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
1642 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
1643 | |
1644 | fjx0 = _mm_setzero_ps(); |
1645 | fjy0 = _mm_setzero_ps(); |
1646 | fjz0 = _mm_setzero_ps(); |
1647 | fjx1 = _mm_setzero_ps(); |
1648 | fjy1 = _mm_setzero_ps(); |
1649 | fjz1 = _mm_setzero_ps(); |
1650 | fjx2 = _mm_setzero_ps(); |
1651 | fjy2 = _mm_setzero_ps(); |
1652 | fjz2 = _mm_setzero_ps(); |
1653 | fjx3 = _mm_setzero_ps(); |
1654 | fjy3 = _mm_setzero_ps(); |
1655 | fjz3 = _mm_setzero_ps(); |
1656 | |
1657 | /************************** |
1658 | * CALCULATE INTERACTIONS * |
1659 | **************************/ |
1660 | |
1661 | r00 = _mm_mul_ps(rsq00,rinv00); |
1662 | |
1663 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1664 | rt = _mm_mul_ps(r00,vftabscale); |
1665 | vfitab = _mm_cvttps_epi32(rt); |
1666 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1667 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1668 | |
1669 | /* CUBIC SPLINE TABLE DISPERSION */ |
1670 | vfitab = _mm_add_epi32(vfitab,ifour); |
1671 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1672 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1673 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1674 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1675 | _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); |
1676 | Heps = _mm_mul_ps(vfeps,H); |
1677 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1678 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1679 | fvdw6 = _mm_mul_ps(c6_00,FF); |
1680 | |
1681 | /* CUBIC SPLINE TABLE REPULSION */ |
1682 | vfitab = _mm_add_epi32(vfitab,ifour); |
1683 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1684 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1685 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1686 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1687 | _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); |
1688 | Heps = _mm_mul_ps(vfeps,H); |
1689 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1690 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1691 | fvdw12 = _mm_mul_ps(c12_00,FF); |
1692 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
1693 | |
1694 | fscal = fvdw; |
1695 | |
1696 | /* Calculate temporary vectorial force */ |
1697 | tx = _mm_mul_ps(fscal,dx00); |
1698 | ty = _mm_mul_ps(fscal,dy00); |
1699 | tz = _mm_mul_ps(fscal,dz00); |
1700 | |
1701 | /* Update vectorial force */ |
1702 | fix0 = _mm_add_ps(fix0,tx); |
1703 | fiy0 = _mm_add_ps(fiy0,ty); |
1704 | fiz0 = _mm_add_ps(fiz0,tz); |
1705 | |
1706 | fjx0 = _mm_add_ps(fjx0,tx); |
1707 | fjy0 = _mm_add_ps(fjy0,ty); |
1708 | fjz0 = _mm_add_ps(fjz0,tz); |
1709 | |
1710 | /************************** |
1711 | * CALCULATE INTERACTIONS * |
1712 | **************************/ |
1713 | |
1714 | r11 = _mm_mul_ps(rsq11,rinv11); |
1715 | |
1716 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1717 | rt = _mm_mul_ps(r11,vftabscale); |
1718 | vfitab = _mm_cvttps_epi32(rt); |
1719 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1720 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1721 | |
1722 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1723 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1724 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1725 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1726 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1727 | _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); |
1728 | Heps = _mm_mul_ps(vfeps,H); |
1729 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1730 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1731 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11))); |
1732 | |
1733 | fscal = felec; |
1734 | |
1735 | /* Calculate temporary vectorial force */ |
1736 | tx = _mm_mul_ps(fscal,dx11); |
1737 | ty = _mm_mul_ps(fscal,dy11); |
1738 | tz = _mm_mul_ps(fscal,dz11); |
1739 | |
1740 | /* Update vectorial force */ |
1741 | fix1 = _mm_add_ps(fix1,tx); |
1742 | fiy1 = _mm_add_ps(fiy1,ty); |
1743 | fiz1 = _mm_add_ps(fiz1,tz); |
1744 | |
1745 | fjx1 = _mm_add_ps(fjx1,tx); |
1746 | fjy1 = _mm_add_ps(fjy1,ty); |
1747 | fjz1 = _mm_add_ps(fjz1,tz); |
1748 | |
1749 | /************************** |
1750 | * CALCULATE INTERACTIONS * |
1751 | **************************/ |
1752 | |
1753 | r12 = _mm_mul_ps(rsq12,rinv12); |
1754 | |
1755 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1756 | rt = _mm_mul_ps(r12,vftabscale); |
1757 | vfitab = _mm_cvttps_epi32(rt); |
1758 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1759 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1760 | |
1761 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1762 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1763 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1764 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1765 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1766 | _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); |
1767 | Heps = _mm_mul_ps(vfeps,H); |
1768 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1769 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1770 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12))); |
1771 | |
1772 | fscal = felec; |
1773 | |
1774 | /* Calculate temporary vectorial force */ |
1775 | tx = _mm_mul_ps(fscal,dx12); |
1776 | ty = _mm_mul_ps(fscal,dy12); |
1777 | tz = _mm_mul_ps(fscal,dz12); |
1778 | |
1779 | /* Update vectorial force */ |
1780 | fix1 = _mm_add_ps(fix1,tx); |
1781 | fiy1 = _mm_add_ps(fiy1,ty); |
1782 | fiz1 = _mm_add_ps(fiz1,tz); |
1783 | |
1784 | fjx2 = _mm_add_ps(fjx2,tx); |
1785 | fjy2 = _mm_add_ps(fjy2,ty); |
1786 | fjz2 = _mm_add_ps(fjz2,tz); |
1787 | |
1788 | /************************** |
1789 | * CALCULATE INTERACTIONS * |
1790 | **************************/ |
1791 | |
1792 | r13 = _mm_mul_ps(rsq13,rinv13); |
1793 | |
1794 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1795 | rt = _mm_mul_ps(r13,vftabscale); |
1796 | vfitab = _mm_cvttps_epi32(rt); |
1797 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1798 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1799 | |
1800 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1801 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1802 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1803 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1804 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1805 | _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); |
1806 | Heps = _mm_mul_ps(vfeps,H); |
1807 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1808 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1809 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13))); |
1810 | |
1811 | fscal = felec; |
1812 | |
1813 | /* Calculate temporary vectorial force */ |
1814 | tx = _mm_mul_ps(fscal,dx13); |
1815 | ty = _mm_mul_ps(fscal,dy13); |
1816 | tz = _mm_mul_ps(fscal,dz13); |
1817 | |
1818 | /* Update vectorial force */ |
1819 | fix1 = _mm_add_ps(fix1,tx); |
1820 | fiy1 = _mm_add_ps(fiy1,ty); |
1821 | fiz1 = _mm_add_ps(fiz1,tz); |
1822 | |
1823 | fjx3 = _mm_add_ps(fjx3,tx); |
1824 | fjy3 = _mm_add_ps(fjy3,ty); |
1825 | fjz3 = _mm_add_ps(fjz3,tz); |
1826 | |
1827 | /************************** |
1828 | * CALCULATE INTERACTIONS * |
1829 | **************************/ |
1830 | |
1831 | r21 = _mm_mul_ps(rsq21,rinv21); |
1832 | |
1833 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1834 | rt = _mm_mul_ps(r21,vftabscale); |
1835 | vfitab = _mm_cvttps_epi32(rt); |
1836 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1837 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1838 | |
1839 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1840 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1841 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1842 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1843 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1844 | _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); |
1845 | Heps = _mm_mul_ps(vfeps,H); |
1846 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1847 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1848 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21))); |
1849 | |
1850 | fscal = felec; |
1851 | |
1852 | /* Calculate temporary vectorial force */ |
1853 | tx = _mm_mul_ps(fscal,dx21); |
1854 | ty = _mm_mul_ps(fscal,dy21); |
1855 | tz = _mm_mul_ps(fscal,dz21); |
1856 | |
1857 | /* Update vectorial force */ |
1858 | fix2 = _mm_add_ps(fix2,tx); |
1859 | fiy2 = _mm_add_ps(fiy2,ty); |
1860 | fiz2 = _mm_add_ps(fiz2,tz); |
1861 | |
1862 | fjx1 = _mm_add_ps(fjx1,tx); |
1863 | fjy1 = _mm_add_ps(fjy1,ty); |
1864 | fjz1 = _mm_add_ps(fjz1,tz); |
1865 | |
1866 | /************************** |
1867 | * CALCULATE INTERACTIONS * |
1868 | **************************/ |
1869 | |
1870 | r22 = _mm_mul_ps(rsq22,rinv22); |
1871 | |
1872 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1873 | rt = _mm_mul_ps(r22,vftabscale); |
1874 | vfitab = _mm_cvttps_epi32(rt); |
1875 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1876 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1877 | |
1878 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1879 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1880 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1881 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1882 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1883 | _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); |
1884 | Heps = _mm_mul_ps(vfeps,H); |
1885 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1886 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1887 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22))); |
1888 | |
1889 | fscal = felec; |
1890 | |
1891 | /* Calculate temporary vectorial force */ |
1892 | tx = _mm_mul_ps(fscal,dx22); |
1893 | ty = _mm_mul_ps(fscal,dy22); |
1894 | tz = _mm_mul_ps(fscal,dz22); |
1895 | |
1896 | /* Update vectorial force */ |
1897 | fix2 = _mm_add_ps(fix2,tx); |
1898 | fiy2 = _mm_add_ps(fiy2,ty); |
1899 | fiz2 = _mm_add_ps(fiz2,tz); |
1900 | |
1901 | fjx2 = _mm_add_ps(fjx2,tx); |
1902 | fjy2 = _mm_add_ps(fjy2,ty); |
1903 | fjz2 = _mm_add_ps(fjz2,tz); |
1904 | |
1905 | /************************** |
1906 | * CALCULATE INTERACTIONS * |
1907 | **************************/ |
1908 | |
1909 | r23 = _mm_mul_ps(rsq23,rinv23); |
1910 | |
1911 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1912 | rt = _mm_mul_ps(r23,vftabscale); |
1913 | vfitab = _mm_cvttps_epi32(rt); |
1914 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1915 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1916 | |
1917 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1918 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1919 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1920 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1921 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1922 | _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); |
1923 | Heps = _mm_mul_ps(vfeps,H); |
1924 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1925 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1926 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23))); |
1927 | |
1928 | fscal = felec; |
1929 | |
1930 | /* Calculate temporary vectorial force */ |
1931 | tx = _mm_mul_ps(fscal,dx23); |
1932 | ty = _mm_mul_ps(fscal,dy23); |
1933 | tz = _mm_mul_ps(fscal,dz23); |
1934 | |
1935 | /* Update vectorial force */ |
1936 | fix2 = _mm_add_ps(fix2,tx); |
1937 | fiy2 = _mm_add_ps(fiy2,ty); |
1938 | fiz2 = _mm_add_ps(fiz2,tz); |
1939 | |
1940 | fjx3 = _mm_add_ps(fjx3,tx); |
1941 | fjy3 = _mm_add_ps(fjy3,ty); |
1942 | fjz3 = _mm_add_ps(fjz3,tz); |
1943 | |
1944 | /************************** |
1945 | * CALCULATE INTERACTIONS * |
1946 | **************************/ |
1947 | |
1948 | r31 = _mm_mul_ps(rsq31,rinv31); |
1949 | |
1950 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1951 | rt = _mm_mul_ps(r31,vftabscale); |
1952 | vfitab = _mm_cvttps_epi32(rt); |
1953 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1954 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1955 | |
1956 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1957 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1958 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1959 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1960 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1961 | _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); |
1962 | Heps = _mm_mul_ps(vfeps,H); |
1963 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1964 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1965 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31))); |
1966 | |
1967 | fscal = felec; |
1968 | |
1969 | /* Calculate temporary vectorial force */ |
1970 | tx = _mm_mul_ps(fscal,dx31); |
1971 | ty = _mm_mul_ps(fscal,dy31); |
1972 | tz = _mm_mul_ps(fscal,dz31); |
1973 | |
1974 | /* Update vectorial force */ |
1975 | fix3 = _mm_add_ps(fix3,tx); |
1976 | fiy3 = _mm_add_ps(fiy3,ty); |
1977 | fiz3 = _mm_add_ps(fiz3,tz); |
1978 | |
1979 | fjx1 = _mm_add_ps(fjx1,tx); |
1980 | fjy1 = _mm_add_ps(fjy1,ty); |
1981 | fjz1 = _mm_add_ps(fjz1,tz); |
1982 | |
1983 | /************************** |
1984 | * CALCULATE INTERACTIONS * |
1985 | **************************/ |
1986 | |
1987 | r32 = _mm_mul_ps(rsq32,rinv32); |
1988 | |
1989 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1990 | rt = _mm_mul_ps(r32,vftabscale); |
1991 | vfitab = _mm_cvttps_epi32(rt); |
1992 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1993 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
1994 | |
1995 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1996 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1997 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1998 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1999 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2000 | _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); |
2001 | Heps = _mm_mul_ps(vfeps,H); |
2002 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2003 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2004 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32))); |
2005 | |
2006 | fscal = felec; |
2007 | |
2008 | /* Calculate temporary vectorial force */ |
2009 | tx = _mm_mul_ps(fscal,dx32); |
2010 | ty = _mm_mul_ps(fscal,dy32); |
2011 | tz = _mm_mul_ps(fscal,dz32); |
2012 | |
2013 | /* Update vectorial force */ |
2014 | fix3 = _mm_add_ps(fix3,tx); |
2015 | fiy3 = _mm_add_ps(fiy3,ty); |
2016 | fiz3 = _mm_add_ps(fiz3,tz); |
2017 | |
2018 | fjx2 = _mm_add_ps(fjx2,tx); |
2019 | fjy2 = _mm_add_ps(fjy2,ty); |
2020 | fjz2 = _mm_add_ps(fjz2,tz); |
2021 | |
2022 | /************************** |
2023 | * CALCULATE INTERACTIONS * |
2024 | **************************/ |
2025 | |
2026 | r33 = _mm_mul_ps(rsq33,rinv33); |
2027 | |
2028 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2029 | rt = _mm_mul_ps(r33,vftabscale); |
2030 | vfitab = _mm_cvttps_epi32(rt); |
2031 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2032 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
2033 | |
2034 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2035 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2036 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2037 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2038 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2039 | _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); |
2040 | Heps = _mm_mul_ps(vfeps,H); |
2041 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2042 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2043 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33))); |
2044 | |
2045 | fscal = felec; |
2046 | |
2047 | /* Calculate temporary vectorial force */ |
2048 | tx = _mm_mul_ps(fscal,dx33); |
2049 | ty = _mm_mul_ps(fscal,dy33); |
2050 | tz = _mm_mul_ps(fscal,dz33); |
2051 | |
2052 | /* Update vectorial force */ |
2053 | fix3 = _mm_add_ps(fix3,tx); |
2054 | fiy3 = _mm_add_ps(fiy3,ty); |
2055 | fiz3 = _mm_add_ps(fiz3,tz); |
2056 | |
2057 | fjx3 = _mm_add_ps(fjx3,tx); |
2058 | fjy3 = _mm_add_ps(fjy3,ty); |
2059 | fjz3 = _mm_add_ps(fjz3,tz); |
2060 | |
2061 | fjptrA = f+j_coord_offsetA; |
2062 | fjptrB = f+j_coord_offsetB; |
2063 | fjptrC = f+j_coord_offsetC; |
2064 | fjptrD = f+j_coord_offsetD; |
2065 | |
2066 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2067 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
2068 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
2069 | |
2070 | /* Inner loop uses 402 flops */ |
2071 | } |
2072 | |
2073 | if(jidx<j_index_end) |
2074 | { |
2075 | |
2076 | /* Get j neighbor index, and coordinate index */ |
2077 | jnrlistA = jjnr[jidx]; |
2078 | jnrlistB = jjnr[jidx+1]; |
2079 | jnrlistC = jjnr[jidx+2]; |
2080 | jnrlistD = jjnr[jidx+3]; |
2081 | /* Sign of each element will be negative for non-real atoms. |
2082 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
2083 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
2084 | */ |
2085 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
2086 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
2087 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
2088 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
2089 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
2090 | j_coord_offsetA = DIM3*jnrA; |
2091 | j_coord_offsetB = DIM3*jnrB; |
2092 | j_coord_offsetC = DIM3*jnrC; |
2093 | j_coord_offsetD = DIM3*jnrD; |
2094 | |
2095 | /* load j atom coordinates */ |
2096 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
2097 | x+j_coord_offsetC,x+j_coord_offsetD, |
2098 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
2099 | &jy2,&jz2,&jx3,&jy3,&jz3); |
2100 | |
2101 | /* Calculate displacement vector */ |
2102 | dx00 = _mm_sub_ps(ix0,jx0); |
2103 | dy00 = _mm_sub_ps(iy0,jy0); |
2104 | dz00 = _mm_sub_ps(iz0,jz0); |
2105 | dx11 = _mm_sub_ps(ix1,jx1); |
2106 | dy11 = _mm_sub_ps(iy1,jy1); |
2107 | dz11 = _mm_sub_ps(iz1,jz1); |
2108 | dx12 = _mm_sub_ps(ix1,jx2); |
2109 | dy12 = _mm_sub_ps(iy1,jy2); |
2110 | dz12 = _mm_sub_ps(iz1,jz2); |
2111 | dx13 = _mm_sub_ps(ix1,jx3); |
2112 | dy13 = _mm_sub_ps(iy1,jy3); |
2113 | dz13 = _mm_sub_ps(iz1,jz3); |
2114 | dx21 = _mm_sub_ps(ix2,jx1); |
2115 | dy21 = _mm_sub_ps(iy2,jy1); |
2116 | dz21 = _mm_sub_ps(iz2,jz1); |
2117 | dx22 = _mm_sub_ps(ix2,jx2); |
2118 | dy22 = _mm_sub_ps(iy2,jy2); |
2119 | dz22 = _mm_sub_ps(iz2,jz2); |
2120 | dx23 = _mm_sub_ps(ix2,jx3); |
2121 | dy23 = _mm_sub_ps(iy2,jy3); |
2122 | dz23 = _mm_sub_ps(iz2,jz3); |
2123 | dx31 = _mm_sub_ps(ix3,jx1); |
2124 | dy31 = _mm_sub_ps(iy3,jy1); |
2125 | dz31 = _mm_sub_ps(iz3,jz1); |
2126 | dx32 = _mm_sub_ps(ix3,jx2); |
2127 | dy32 = _mm_sub_ps(iy3,jy2); |
2128 | dz32 = _mm_sub_ps(iz3,jz2); |
2129 | dx33 = _mm_sub_ps(ix3,jx3); |
2130 | dy33 = _mm_sub_ps(iy3,jy3); |
2131 | dz33 = _mm_sub_ps(iz3,jz3); |
2132 | |
2133 | /* Calculate squared distance and things based on it */ |
2134 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
2135 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
2136 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
2137 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
2138 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
2139 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
2140 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
2141 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
2142 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
2143 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
2144 | |
2145 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
2146 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
2147 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
2148 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
2149 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
2150 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
2151 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
2152 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
2153 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
2154 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
2155 | |
2156 | fjx0 = _mm_setzero_ps(); |
2157 | fjy0 = _mm_setzero_ps(); |
2158 | fjz0 = _mm_setzero_ps(); |
2159 | fjx1 = _mm_setzero_ps(); |
2160 | fjy1 = _mm_setzero_ps(); |
2161 | fjz1 = _mm_setzero_ps(); |
2162 | fjx2 = _mm_setzero_ps(); |
2163 | fjy2 = _mm_setzero_ps(); |
2164 | fjz2 = _mm_setzero_ps(); |
2165 | fjx3 = _mm_setzero_ps(); |
2166 | fjy3 = _mm_setzero_ps(); |
2167 | fjz3 = _mm_setzero_ps(); |
2168 | |
2169 | /************************** |
2170 | * CALCULATE INTERACTIONS * |
2171 | **************************/ |
2172 | |
2173 | r00 = _mm_mul_ps(rsq00,rinv00); |
2174 | r00 = _mm_andnot_ps(dummy_mask,r00); |
2175 | |
2176 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2177 | rt = _mm_mul_ps(r00,vftabscale); |
2178 | vfitab = _mm_cvttps_epi32(rt); |
2179 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2180 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
2181 | |
2182 | /* CUBIC SPLINE TABLE DISPERSION */ |
2183 | vfitab = _mm_add_epi32(vfitab,ifour); |
2184 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2185 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2186 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2187 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2188 | _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); |
2189 | Heps = _mm_mul_ps(vfeps,H); |
2190 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2191 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2192 | fvdw6 = _mm_mul_ps(c6_00,FF); |
2193 | |
2194 | /* CUBIC SPLINE TABLE REPULSION */ |
2195 | vfitab = _mm_add_epi32(vfitab,ifour); |
2196 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2197 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2198 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2199 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2200 | _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); |
2201 | Heps = _mm_mul_ps(vfeps,H); |
2202 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2203 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2204 | fvdw12 = _mm_mul_ps(c12_00,FF); |
2205 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
2206 | |
2207 | fscal = fvdw; |
2208 | |
2209 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2210 | |
2211 | /* Calculate temporary vectorial force */ |
2212 | tx = _mm_mul_ps(fscal,dx00); |
2213 | ty = _mm_mul_ps(fscal,dy00); |
2214 | tz = _mm_mul_ps(fscal,dz00); |
2215 | |
2216 | /* Update vectorial force */ |
2217 | fix0 = _mm_add_ps(fix0,tx); |
2218 | fiy0 = _mm_add_ps(fiy0,ty); |
2219 | fiz0 = _mm_add_ps(fiz0,tz); |
2220 | |
2221 | fjx0 = _mm_add_ps(fjx0,tx); |
2222 | fjy0 = _mm_add_ps(fjy0,ty); |
2223 | fjz0 = _mm_add_ps(fjz0,tz); |
2224 | |
2225 | /************************** |
2226 | * CALCULATE INTERACTIONS * |
2227 | **************************/ |
2228 | |
2229 | r11 = _mm_mul_ps(rsq11,rinv11); |
2230 | r11 = _mm_andnot_ps(dummy_mask,r11); |
2231 | |
2232 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2233 | rt = _mm_mul_ps(r11,vftabscale); |
2234 | vfitab = _mm_cvttps_epi32(rt); |
2235 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2236 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
2237 | |
2238 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2239 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2240 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2241 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2242 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2243 | _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); |
2244 | Heps = _mm_mul_ps(vfeps,H); |
2245 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2246 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2247 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11))); |
2248 | |
2249 | fscal = felec; |
2250 | |
2251 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2252 | |
2253 | /* Calculate temporary vectorial force */ |
2254 | tx = _mm_mul_ps(fscal,dx11); |
2255 | ty = _mm_mul_ps(fscal,dy11); |
2256 | tz = _mm_mul_ps(fscal,dz11); |
2257 | |
2258 | /* Update vectorial force */ |
2259 | fix1 = _mm_add_ps(fix1,tx); |
2260 | fiy1 = _mm_add_ps(fiy1,ty); |
2261 | fiz1 = _mm_add_ps(fiz1,tz); |
2262 | |
2263 | fjx1 = _mm_add_ps(fjx1,tx); |
2264 | fjy1 = _mm_add_ps(fjy1,ty); |
2265 | fjz1 = _mm_add_ps(fjz1,tz); |
2266 | |
2267 | /************************** |
2268 | * CALCULATE INTERACTIONS * |
2269 | **************************/ |
2270 | |
2271 | r12 = _mm_mul_ps(rsq12,rinv12); |
2272 | r12 = _mm_andnot_ps(dummy_mask,r12); |
2273 | |
2274 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2275 | rt = _mm_mul_ps(r12,vftabscale); |
2276 | vfitab = _mm_cvttps_epi32(rt); |
2277 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2278 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
2279 | |
2280 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2281 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2282 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2283 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2284 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2285 | _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); |
2286 | Heps = _mm_mul_ps(vfeps,H); |
2287 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2288 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2289 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12))); |
2290 | |
2291 | fscal = felec; |
2292 | |
2293 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2294 | |
2295 | /* Calculate temporary vectorial force */ |
2296 | tx = _mm_mul_ps(fscal,dx12); |
2297 | ty = _mm_mul_ps(fscal,dy12); |
2298 | tz = _mm_mul_ps(fscal,dz12); |
2299 | |
2300 | /* Update vectorial force */ |
2301 | fix1 = _mm_add_ps(fix1,tx); |
2302 | fiy1 = _mm_add_ps(fiy1,ty); |
2303 | fiz1 = _mm_add_ps(fiz1,tz); |
2304 | |
2305 | fjx2 = _mm_add_ps(fjx2,tx); |
2306 | fjy2 = _mm_add_ps(fjy2,ty); |
2307 | fjz2 = _mm_add_ps(fjz2,tz); |
2308 | |
2309 | /************************** |
2310 | * CALCULATE INTERACTIONS * |
2311 | **************************/ |
2312 | |
2313 | r13 = _mm_mul_ps(rsq13,rinv13); |
2314 | r13 = _mm_andnot_ps(dummy_mask,r13); |
2315 | |
2316 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2317 | rt = _mm_mul_ps(r13,vftabscale); |
2318 | vfitab = _mm_cvttps_epi32(rt); |
2319 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2320 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
2321 | |
2322 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2323 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2324 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2325 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2326 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2327 | _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); |
2328 | Heps = _mm_mul_ps(vfeps,H); |
2329 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2330 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2331 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13))); |
2332 | |
2333 | fscal = felec; |
2334 | |
2335 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2336 | |
2337 | /* Calculate temporary vectorial force */ |
2338 | tx = _mm_mul_ps(fscal,dx13); |
2339 | ty = _mm_mul_ps(fscal,dy13); |
2340 | tz = _mm_mul_ps(fscal,dz13); |
2341 | |
2342 | /* Update vectorial force */ |
2343 | fix1 = _mm_add_ps(fix1,tx); |
2344 | fiy1 = _mm_add_ps(fiy1,ty); |
2345 | fiz1 = _mm_add_ps(fiz1,tz); |
2346 | |
2347 | fjx3 = _mm_add_ps(fjx3,tx); |
2348 | fjy3 = _mm_add_ps(fjy3,ty); |
2349 | fjz3 = _mm_add_ps(fjz3,tz); |
2350 | |
2351 | /************************** |
2352 | * CALCULATE INTERACTIONS * |
2353 | **************************/ |
2354 | |
2355 | r21 = _mm_mul_ps(rsq21,rinv21); |
2356 | r21 = _mm_andnot_ps(dummy_mask,r21); |
2357 | |
2358 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2359 | rt = _mm_mul_ps(r21,vftabscale); |
2360 | vfitab = _mm_cvttps_epi32(rt); |
2361 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2362 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
2363 | |
2364 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2365 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2366 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2367 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2368 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2369 | _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); |
2370 | Heps = _mm_mul_ps(vfeps,H); |
2371 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2372 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2373 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21))); |
2374 | |
2375 | fscal = felec; |
2376 | |
2377 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2378 | |
2379 | /* Calculate temporary vectorial force */ |
2380 | tx = _mm_mul_ps(fscal,dx21); |
2381 | ty = _mm_mul_ps(fscal,dy21); |
2382 | tz = _mm_mul_ps(fscal,dz21); |
2383 | |
2384 | /* Update vectorial force */ |
2385 | fix2 = _mm_add_ps(fix2,tx); |
2386 | fiy2 = _mm_add_ps(fiy2,ty); |
2387 | fiz2 = _mm_add_ps(fiz2,tz); |
2388 | |
2389 | fjx1 = _mm_add_ps(fjx1,tx); |
2390 | fjy1 = _mm_add_ps(fjy1,ty); |
2391 | fjz1 = _mm_add_ps(fjz1,tz); |
2392 | |
2393 | /************************** |
2394 | * CALCULATE INTERACTIONS * |
2395 | **************************/ |
2396 | |
2397 | r22 = _mm_mul_ps(rsq22,rinv22); |
2398 | r22 = _mm_andnot_ps(dummy_mask,r22); |
2399 | |
2400 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2401 | rt = _mm_mul_ps(r22,vftabscale); |
2402 | vfitab = _mm_cvttps_epi32(rt); |
2403 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2404 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
2405 | |
2406 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2407 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2408 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2409 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2410 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2411 | _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); |
2412 | Heps = _mm_mul_ps(vfeps,H); |
2413 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2414 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2415 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22))); |
2416 | |
2417 | fscal = felec; |
2418 | |
2419 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2420 | |
2421 | /* Calculate temporary vectorial force */ |
2422 | tx = _mm_mul_ps(fscal,dx22); |
2423 | ty = _mm_mul_ps(fscal,dy22); |
2424 | tz = _mm_mul_ps(fscal,dz22); |
2425 | |
2426 | /* Update vectorial force */ |
2427 | fix2 = _mm_add_ps(fix2,tx); |
2428 | fiy2 = _mm_add_ps(fiy2,ty); |
2429 | fiz2 = _mm_add_ps(fiz2,tz); |
2430 | |
2431 | fjx2 = _mm_add_ps(fjx2,tx); |
2432 | fjy2 = _mm_add_ps(fjy2,ty); |
2433 | fjz2 = _mm_add_ps(fjz2,tz); |
2434 | |
2435 | /************************** |
2436 | * CALCULATE INTERACTIONS * |
2437 | **************************/ |
2438 | |
2439 | r23 = _mm_mul_ps(rsq23,rinv23); |
2440 | r23 = _mm_andnot_ps(dummy_mask,r23); |
2441 | |
2442 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2443 | rt = _mm_mul_ps(r23,vftabscale); |
2444 | vfitab = _mm_cvttps_epi32(rt); |
2445 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2446 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
2447 | |
2448 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2449 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2450 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2451 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2452 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2453 | _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); |
2454 | Heps = _mm_mul_ps(vfeps,H); |
2455 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2456 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2457 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23))); |
2458 | |
2459 | fscal = felec; |
2460 | |
2461 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2462 | |
2463 | /* Calculate temporary vectorial force */ |
2464 | tx = _mm_mul_ps(fscal,dx23); |
2465 | ty = _mm_mul_ps(fscal,dy23); |
2466 | tz = _mm_mul_ps(fscal,dz23); |
2467 | |
2468 | /* Update vectorial force */ |
2469 | fix2 = _mm_add_ps(fix2,tx); |
2470 | fiy2 = _mm_add_ps(fiy2,ty); |
2471 | fiz2 = _mm_add_ps(fiz2,tz); |
2472 | |
2473 | fjx3 = _mm_add_ps(fjx3,tx); |
2474 | fjy3 = _mm_add_ps(fjy3,ty); |
2475 | fjz3 = _mm_add_ps(fjz3,tz); |
2476 | |
2477 | /************************** |
2478 | * CALCULATE INTERACTIONS * |
2479 | **************************/ |
2480 | |
2481 | r31 = _mm_mul_ps(rsq31,rinv31); |
2482 | r31 = _mm_andnot_ps(dummy_mask,r31); |
2483 | |
2484 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2485 | rt = _mm_mul_ps(r31,vftabscale); |
2486 | vfitab = _mm_cvttps_epi32(rt); |
2487 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2488 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
2489 | |
2490 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2491 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2492 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2493 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2494 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2495 | _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); |
2496 | Heps = _mm_mul_ps(vfeps,H); |
2497 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2498 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2499 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31))); |
2500 | |
2501 | fscal = felec; |
2502 | |
2503 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2504 | |
2505 | /* Calculate temporary vectorial force */ |
2506 | tx = _mm_mul_ps(fscal,dx31); |
2507 | ty = _mm_mul_ps(fscal,dy31); |
2508 | tz = _mm_mul_ps(fscal,dz31); |
2509 | |
2510 | /* Update vectorial force */ |
2511 | fix3 = _mm_add_ps(fix3,tx); |
2512 | fiy3 = _mm_add_ps(fiy3,ty); |
2513 | fiz3 = _mm_add_ps(fiz3,tz); |
2514 | |
2515 | fjx1 = _mm_add_ps(fjx1,tx); |
2516 | fjy1 = _mm_add_ps(fjy1,ty); |
2517 | fjz1 = _mm_add_ps(fjz1,tz); |
2518 | |
2519 | /************************** |
2520 | * CALCULATE INTERACTIONS * |
2521 | **************************/ |
2522 | |
2523 | r32 = _mm_mul_ps(rsq32,rinv32); |
2524 | r32 = _mm_andnot_ps(dummy_mask,r32); |
2525 | |
2526 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2527 | rt = _mm_mul_ps(r32,vftabscale); |
2528 | vfitab = _mm_cvttps_epi32(rt); |
2529 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2530 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
2531 | |
2532 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2533 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2534 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2535 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2536 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2537 | _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); |
2538 | Heps = _mm_mul_ps(vfeps,H); |
2539 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2540 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2541 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32))); |
2542 | |
2543 | fscal = felec; |
2544 | |
2545 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2546 | |
2547 | /* Calculate temporary vectorial force */ |
2548 | tx = _mm_mul_ps(fscal,dx32); |
2549 | ty = _mm_mul_ps(fscal,dy32); |
2550 | tz = _mm_mul_ps(fscal,dz32); |
2551 | |
2552 | /* Update vectorial force */ |
2553 | fix3 = _mm_add_ps(fix3,tx); |
2554 | fiy3 = _mm_add_ps(fiy3,ty); |
2555 | fiz3 = _mm_add_ps(fiz3,tz); |
2556 | |
2557 | fjx2 = _mm_add_ps(fjx2,tx); |
2558 | fjy2 = _mm_add_ps(fjy2,ty); |
2559 | fjz2 = _mm_add_ps(fjz2,tz); |
2560 | |
2561 | /************************** |
2562 | * CALCULATE INTERACTIONS * |
2563 | **************************/ |
2564 | |
2565 | r33 = _mm_mul_ps(rsq33,rinv33); |
2566 | r33 = _mm_andnot_ps(dummy_mask,r33); |
2567 | |
2568 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2569 | rt = _mm_mul_ps(r33,vftabscale); |
2570 | vfitab = _mm_cvttps_epi32(rt); |
2571 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2572 | vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2); |
2573 | |
2574 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2575 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2576 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2577 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2578 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2579 | _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); |
2580 | Heps = _mm_mul_ps(vfeps,H); |
2581 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2582 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2583 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33))); |
2584 | |
2585 | fscal = felec; |
2586 | |
2587 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2588 | |
2589 | /* Calculate temporary vectorial force */ |
2590 | tx = _mm_mul_ps(fscal,dx33); |
2591 | ty = _mm_mul_ps(fscal,dy33); |
2592 | tz = _mm_mul_ps(fscal,dz33); |
2593 | |
2594 | /* Update vectorial force */ |
2595 | fix3 = _mm_add_ps(fix3,tx); |
2596 | fiy3 = _mm_add_ps(fiy3,ty); |
2597 | fiz3 = _mm_add_ps(fiz3,tz); |
2598 | |
2599 | fjx3 = _mm_add_ps(fjx3,tx); |
2600 | fjy3 = _mm_add_ps(fjy3,ty); |
2601 | fjz3 = _mm_add_ps(fjz3,tz); |
2602 | |
2603 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2604 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2605 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2606 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2607 | |
2608 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2609 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
2610 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
2611 | |
2612 | /* Inner loop uses 412 flops */ |
2613 | } |
2614 | |
2615 | /* End of innermost loop */ |
2616 | |
2617 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
2618 | f+i_coord_offset,fshift+i_shift_offset); |
2619 | |
2620 | /* Increment number of inner iterations */ |
2621 | inneriter += j_index_end - j_index_start; |
2622 | |
2623 | /* Outer loop uses 24 flops */ |
2624 | } |
2625 | |
2626 | /* Increment number of outer iterations */ |
2627 | outeriter += nri; |
2628 | |
2629 | /* Update outer/inner flops */ |
2630 | |
2631 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*412)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*24 + inneriter *412; |
2632 | } |