File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwCSTab_GeomW4W4_sse4_1_single.c |
Location: | line 129, column 22 |
Description: | Value stored to 'two' during its initialization is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
27 | * consider code for inclusion in the official distribution, but |
28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: CubicSplineTable |
56 | * Geometry: Water4-Water4 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEw_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 | __m128i ewitab; |
124 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
125 | real *ewtab; |
126 | __m128 dummy_mask,cutoff_mask; |
127 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
128 | __m128 one = _mm_set1_ps(1.0); |
129 | __m128 two = _mm_set1_ps(2.0); |
Value stored to 'two' during its initialization is never read | |
130 | x = xx[0]; |
131 | f = ff[0]; |
132 | |
133 | nri = nlist->nri; |
134 | iinr = nlist->iinr; |
135 | jindex = nlist->jindex; |
136 | jjnr = nlist->jjnr; |
137 | shiftidx = nlist->shift; |
138 | gid = nlist->gid; |
139 | shiftvec = fr->shift_vec[0]; |
140 | fshift = fr->fshift[0]; |
141 | facel = _mm_set1_ps(fr->epsfac); |
142 | charge = mdatoms->chargeA; |
143 | nvdwtype = fr->ntype; |
144 | vdwparam = fr->nbfp; |
145 | vdwtype = mdatoms->typeA; |
146 | |
147 | vftab = kernel_data->table_vdw->data; |
148 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
149 | |
150 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
151 | ewtab = fr->ic->tabq_coul_FDV0; |
152 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
153 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
154 | |
155 | /* Setup water-specific parameters */ |
156 | inr = nlist->iinr[0]; |
157 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
158 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
159 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
160 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
161 | |
162 | jq1 = _mm_set1_ps(charge[inr+1]); |
163 | jq2 = _mm_set1_ps(charge[inr+2]); |
164 | jq3 = _mm_set1_ps(charge[inr+3]); |
165 | vdwjidx0A = 2*vdwtype[inr+0]; |
166 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
167 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
168 | qq11 = _mm_mul_ps(iq1,jq1); |
169 | qq12 = _mm_mul_ps(iq1,jq2); |
170 | qq13 = _mm_mul_ps(iq1,jq3); |
171 | qq21 = _mm_mul_ps(iq2,jq1); |
172 | qq22 = _mm_mul_ps(iq2,jq2); |
173 | qq23 = _mm_mul_ps(iq2,jq3); |
174 | qq31 = _mm_mul_ps(iq3,jq1); |
175 | qq32 = _mm_mul_ps(iq3,jq2); |
176 | qq33 = _mm_mul_ps(iq3,jq3); |
177 | |
178 | /* Avoid stupid compiler warnings */ |
179 | jnrA = jnrB = jnrC = jnrD = 0; |
180 | j_coord_offsetA = 0; |
181 | j_coord_offsetB = 0; |
182 | j_coord_offsetC = 0; |
183 | j_coord_offsetD = 0; |
184 | |
185 | outeriter = 0; |
186 | inneriter = 0; |
187 | |
188 | for(iidx=0;iidx<4*DIM3;iidx++) |
189 | { |
190 | scratch[iidx] = 0.0; |
191 | } |
192 | |
193 | /* Start outer loop over neighborlists */ |
194 | for(iidx=0; iidx<nri; iidx++) |
195 | { |
196 | /* Load shift vector for this list */ |
197 | i_shift_offset = DIM3*shiftidx[iidx]; |
198 | |
199 | /* Load limits for loop over neighbors */ |
200 | j_index_start = jindex[iidx]; |
201 | j_index_end = jindex[iidx+1]; |
202 | |
203 | /* Get outer coordinate index */ |
204 | inr = iinr[iidx]; |
205 | i_coord_offset = DIM3*inr; |
206 | |
207 | /* Load i particle coords and add shift vector */ |
208 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
209 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
210 | |
211 | fix0 = _mm_setzero_ps(); |
212 | fiy0 = _mm_setzero_ps(); |
213 | fiz0 = _mm_setzero_ps(); |
214 | fix1 = _mm_setzero_ps(); |
215 | fiy1 = _mm_setzero_ps(); |
216 | fiz1 = _mm_setzero_ps(); |
217 | fix2 = _mm_setzero_ps(); |
218 | fiy2 = _mm_setzero_ps(); |
219 | fiz2 = _mm_setzero_ps(); |
220 | fix3 = _mm_setzero_ps(); |
221 | fiy3 = _mm_setzero_ps(); |
222 | fiz3 = _mm_setzero_ps(); |
223 | |
224 | /* Reset potential sums */ |
225 | velecsum = _mm_setzero_ps(); |
226 | vvdwsum = _mm_setzero_ps(); |
227 | |
228 | /* Start inner kernel loop */ |
229 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
230 | { |
231 | |
232 | /* Get j neighbor index, and coordinate index */ |
233 | jnrA = jjnr[jidx]; |
234 | jnrB = jjnr[jidx+1]; |
235 | jnrC = jjnr[jidx+2]; |
236 | jnrD = jjnr[jidx+3]; |
237 | j_coord_offsetA = DIM3*jnrA; |
238 | j_coord_offsetB = DIM3*jnrB; |
239 | j_coord_offsetC = DIM3*jnrC; |
240 | j_coord_offsetD = DIM3*jnrD; |
241 | |
242 | /* load j atom coordinates */ |
243 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
244 | x+j_coord_offsetC,x+j_coord_offsetD, |
245 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
246 | &jy2,&jz2,&jx3,&jy3,&jz3); |
247 | |
248 | /* Calculate displacement vector */ |
249 | dx00 = _mm_sub_ps(ix0,jx0); |
250 | dy00 = _mm_sub_ps(iy0,jy0); |
251 | dz00 = _mm_sub_ps(iz0,jz0); |
252 | dx11 = _mm_sub_ps(ix1,jx1); |
253 | dy11 = _mm_sub_ps(iy1,jy1); |
254 | dz11 = _mm_sub_ps(iz1,jz1); |
255 | dx12 = _mm_sub_ps(ix1,jx2); |
256 | dy12 = _mm_sub_ps(iy1,jy2); |
257 | dz12 = _mm_sub_ps(iz1,jz2); |
258 | dx13 = _mm_sub_ps(ix1,jx3); |
259 | dy13 = _mm_sub_ps(iy1,jy3); |
260 | dz13 = _mm_sub_ps(iz1,jz3); |
261 | dx21 = _mm_sub_ps(ix2,jx1); |
262 | dy21 = _mm_sub_ps(iy2,jy1); |
263 | dz21 = _mm_sub_ps(iz2,jz1); |
264 | dx22 = _mm_sub_ps(ix2,jx2); |
265 | dy22 = _mm_sub_ps(iy2,jy2); |
266 | dz22 = _mm_sub_ps(iz2,jz2); |
267 | dx23 = _mm_sub_ps(ix2,jx3); |
268 | dy23 = _mm_sub_ps(iy2,jy3); |
269 | dz23 = _mm_sub_ps(iz2,jz3); |
270 | dx31 = _mm_sub_ps(ix3,jx1); |
271 | dy31 = _mm_sub_ps(iy3,jy1); |
272 | dz31 = _mm_sub_ps(iz3,jz1); |
273 | dx32 = _mm_sub_ps(ix3,jx2); |
274 | dy32 = _mm_sub_ps(iy3,jy2); |
275 | dz32 = _mm_sub_ps(iz3,jz2); |
276 | dx33 = _mm_sub_ps(ix3,jx3); |
277 | dy33 = _mm_sub_ps(iy3,jy3); |
278 | dz33 = _mm_sub_ps(iz3,jz3); |
279 | |
280 | /* Calculate squared distance and things based on it */ |
281 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
282 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
283 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
284 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
285 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
286 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
287 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
288 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
289 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
290 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
291 | |
292 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
293 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
294 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
295 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
296 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
297 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
298 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
299 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
300 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
301 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
302 | |
303 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
304 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
305 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
306 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
307 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
308 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
309 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
310 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
311 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
312 | |
313 | fjx0 = _mm_setzero_ps(); |
314 | fjy0 = _mm_setzero_ps(); |
315 | fjz0 = _mm_setzero_ps(); |
316 | fjx1 = _mm_setzero_ps(); |
317 | fjy1 = _mm_setzero_ps(); |
318 | fjz1 = _mm_setzero_ps(); |
319 | fjx2 = _mm_setzero_ps(); |
320 | fjy2 = _mm_setzero_ps(); |
321 | fjz2 = _mm_setzero_ps(); |
322 | fjx3 = _mm_setzero_ps(); |
323 | fjy3 = _mm_setzero_ps(); |
324 | fjz3 = _mm_setzero_ps(); |
325 | |
326 | /************************** |
327 | * CALCULATE INTERACTIONS * |
328 | **************************/ |
329 | |
330 | r00 = _mm_mul_ps(rsq00,rinv00); |
331 | |
332 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
333 | rt = _mm_mul_ps(r00,vftabscale); |
334 | vfitab = _mm_cvttps_epi32(rt); |
335 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
336 | vfitab = _mm_slli_epi32(vfitab,3); |
337 | |
338 | /* CUBIC SPLINE TABLE DISPERSION */ |
339 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
340 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
341 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
342 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
343 | _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); |
344 | Heps = _mm_mul_ps(vfeps,H); |
345 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
346 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
347 | vvdw6 = _mm_mul_ps(c6_00,VV); |
348 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
349 | fvdw6 = _mm_mul_ps(c6_00,FF); |
350 | |
351 | /* CUBIC SPLINE TABLE REPULSION */ |
352 | vfitab = _mm_add_epi32(vfitab,ifour); |
353 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
354 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
355 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
356 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
357 | _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); |
358 | Heps = _mm_mul_ps(vfeps,H); |
359 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
360 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
361 | vvdw12 = _mm_mul_ps(c12_00,VV); |
362 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
363 | fvdw12 = _mm_mul_ps(c12_00,FF); |
364 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
365 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
366 | |
367 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
368 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
369 | |
370 | fscal = fvdw; |
371 | |
372 | /* Calculate temporary vectorial force */ |
373 | tx = _mm_mul_ps(fscal,dx00); |
374 | ty = _mm_mul_ps(fscal,dy00); |
375 | tz = _mm_mul_ps(fscal,dz00); |
376 | |
377 | /* Update vectorial force */ |
378 | fix0 = _mm_add_ps(fix0,tx); |
379 | fiy0 = _mm_add_ps(fiy0,ty); |
380 | fiz0 = _mm_add_ps(fiz0,tz); |
381 | |
382 | fjx0 = _mm_add_ps(fjx0,tx); |
383 | fjy0 = _mm_add_ps(fjy0,ty); |
384 | fjz0 = _mm_add_ps(fjz0,tz); |
385 | |
386 | /************************** |
387 | * CALCULATE INTERACTIONS * |
388 | **************************/ |
389 | |
390 | r11 = _mm_mul_ps(rsq11,rinv11); |
391 | |
392 | /* EWALD ELECTROSTATICS */ |
393 | |
394 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
395 | ewrt = _mm_mul_ps(r11,ewtabscale); |
396 | ewitab = _mm_cvttps_epi32(ewrt); |
397 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
398 | ewitab = _mm_slli_epi32(ewitab,2); |
399 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
400 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
401 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
402 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
403 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
404 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
405 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
406 | velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec)); |
407 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
408 | |
409 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
410 | velecsum = _mm_add_ps(velecsum,velec); |
411 | |
412 | fscal = felec; |
413 | |
414 | /* Calculate temporary vectorial force */ |
415 | tx = _mm_mul_ps(fscal,dx11); |
416 | ty = _mm_mul_ps(fscal,dy11); |
417 | tz = _mm_mul_ps(fscal,dz11); |
418 | |
419 | /* Update vectorial force */ |
420 | fix1 = _mm_add_ps(fix1,tx); |
421 | fiy1 = _mm_add_ps(fiy1,ty); |
422 | fiz1 = _mm_add_ps(fiz1,tz); |
423 | |
424 | fjx1 = _mm_add_ps(fjx1,tx); |
425 | fjy1 = _mm_add_ps(fjy1,ty); |
426 | fjz1 = _mm_add_ps(fjz1,tz); |
427 | |
428 | /************************** |
429 | * CALCULATE INTERACTIONS * |
430 | **************************/ |
431 | |
432 | r12 = _mm_mul_ps(rsq12,rinv12); |
433 | |
434 | /* EWALD ELECTROSTATICS */ |
435 | |
436 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
437 | ewrt = _mm_mul_ps(r12,ewtabscale); |
438 | ewitab = _mm_cvttps_epi32(ewrt); |
439 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
440 | ewitab = _mm_slli_epi32(ewitab,2); |
441 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
442 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
443 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
444 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
445 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
446 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
447 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
448 | velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec)); |
449 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
450 | |
451 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
452 | velecsum = _mm_add_ps(velecsum,velec); |
453 | |
454 | fscal = felec; |
455 | |
456 | /* Calculate temporary vectorial force */ |
457 | tx = _mm_mul_ps(fscal,dx12); |
458 | ty = _mm_mul_ps(fscal,dy12); |
459 | tz = _mm_mul_ps(fscal,dz12); |
460 | |
461 | /* Update vectorial force */ |
462 | fix1 = _mm_add_ps(fix1,tx); |
463 | fiy1 = _mm_add_ps(fiy1,ty); |
464 | fiz1 = _mm_add_ps(fiz1,tz); |
465 | |
466 | fjx2 = _mm_add_ps(fjx2,tx); |
467 | fjy2 = _mm_add_ps(fjy2,ty); |
468 | fjz2 = _mm_add_ps(fjz2,tz); |
469 | |
470 | /************************** |
471 | * CALCULATE INTERACTIONS * |
472 | **************************/ |
473 | |
474 | r13 = _mm_mul_ps(rsq13,rinv13); |
475 | |
476 | /* EWALD ELECTROSTATICS */ |
477 | |
478 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
479 | ewrt = _mm_mul_ps(r13,ewtabscale); |
480 | ewitab = _mm_cvttps_epi32(ewrt); |
481 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
482 | ewitab = _mm_slli_epi32(ewitab,2); |
483 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
484 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
485 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
486 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
487 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
488 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
489 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
490 | velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec)); |
491 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
492 | |
493 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
494 | velecsum = _mm_add_ps(velecsum,velec); |
495 | |
496 | fscal = felec; |
497 | |
498 | /* Calculate temporary vectorial force */ |
499 | tx = _mm_mul_ps(fscal,dx13); |
500 | ty = _mm_mul_ps(fscal,dy13); |
501 | tz = _mm_mul_ps(fscal,dz13); |
502 | |
503 | /* Update vectorial force */ |
504 | fix1 = _mm_add_ps(fix1,tx); |
505 | fiy1 = _mm_add_ps(fiy1,ty); |
506 | fiz1 = _mm_add_ps(fiz1,tz); |
507 | |
508 | fjx3 = _mm_add_ps(fjx3,tx); |
509 | fjy3 = _mm_add_ps(fjy3,ty); |
510 | fjz3 = _mm_add_ps(fjz3,tz); |
511 | |
512 | /************************** |
513 | * CALCULATE INTERACTIONS * |
514 | **************************/ |
515 | |
516 | r21 = _mm_mul_ps(rsq21,rinv21); |
517 | |
518 | /* EWALD ELECTROSTATICS */ |
519 | |
520 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
521 | ewrt = _mm_mul_ps(r21,ewtabscale); |
522 | ewitab = _mm_cvttps_epi32(ewrt); |
523 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
524 | ewitab = _mm_slli_epi32(ewitab,2); |
525 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
526 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
527 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
528 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
529 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
530 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
531 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
532 | velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec)); |
533 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
534 | |
535 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
536 | velecsum = _mm_add_ps(velecsum,velec); |
537 | |
538 | fscal = felec; |
539 | |
540 | /* Calculate temporary vectorial force */ |
541 | tx = _mm_mul_ps(fscal,dx21); |
542 | ty = _mm_mul_ps(fscal,dy21); |
543 | tz = _mm_mul_ps(fscal,dz21); |
544 | |
545 | /* Update vectorial force */ |
546 | fix2 = _mm_add_ps(fix2,tx); |
547 | fiy2 = _mm_add_ps(fiy2,ty); |
548 | fiz2 = _mm_add_ps(fiz2,tz); |
549 | |
550 | fjx1 = _mm_add_ps(fjx1,tx); |
551 | fjy1 = _mm_add_ps(fjy1,ty); |
552 | fjz1 = _mm_add_ps(fjz1,tz); |
553 | |
554 | /************************** |
555 | * CALCULATE INTERACTIONS * |
556 | **************************/ |
557 | |
558 | r22 = _mm_mul_ps(rsq22,rinv22); |
559 | |
560 | /* EWALD ELECTROSTATICS */ |
561 | |
562 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
563 | ewrt = _mm_mul_ps(r22,ewtabscale); |
564 | ewitab = _mm_cvttps_epi32(ewrt); |
565 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
566 | ewitab = _mm_slli_epi32(ewitab,2); |
567 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
568 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
569 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
570 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
571 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
572 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
573 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
574 | velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec)); |
575 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
576 | |
577 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
578 | velecsum = _mm_add_ps(velecsum,velec); |
579 | |
580 | fscal = felec; |
581 | |
582 | /* Calculate temporary vectorial force */ |
583 | tx = _mm_mul_ps(fscal,dx22); |
584 | ty = _mm_mul_ps(fscal,dy22); |
585 | tz = _mm_mul_ps(fscal,dz22); |
586 | |
587 | /* Update vectorial force */ |
588 | fix2 = _mm_add_ps(fix2,tx); |
589 | fiy2 = _mm_add_ps(fiy2,ty); |
590 | fiz2 = _mm_add_ps(fiz2,tz); |
591 | |
592 | fjx2 = _mm_add_ps(fjx2,tx); |
593 | fjy2 = _mm_add_ps(fjy2,ty); |
594 | fjz2 = _mm_add_ps(fjz2,tz); |
595 | |
596 | /************************** |
597 | * CALCULATE INTERACTIONS * |
598 | **************************/ |
599 | |
600 | r23 = _mm_mul_ps(rsq23,rinv23); |
601 | |
602 | /* EWALD ELECTROSTATICS */ |
603 | |
604 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
605 | ewrt = _mm_mul_ps(r23,ewtabscale); |
606 | ewitab = _mm_cvttps_epi32(ewrt); |
607 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
608 | ewitab = _mm_slli_epi32(ewitab,2); |
609 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
610 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
611 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
612 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
613 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
614 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
615 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
616 | velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec)); |
617 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
618 | |
619 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
620 | velecsum = _mm_add_ps(velecsum,velec); |
621 | |
622 | fscal = felec; |
623 | |
624 | /* Calculate temporary vectorial force */ |
625 | tx = _mm_mul_ps(fscal,dx23); |
626 | ty = _mm_mul_ps(fscal,dy23); |
627 | tz = _mm_mul_ps(fscal,dz23); |
628 | |
629 | /* Update vectorial force */ |
630 | fix2 = _mm_add_ps(fix2,tx); |
631 | fiy2 = _mm_add_ps(fiy2,ty); |
632 | fiz2 = _mm_add_ps(fiz2,tz); |
633 | |
634 | fjx3 = _mm_add_ps(fjx3,tx); |
635 | fjy3 = _mm_add_ps(fjy3,ty); |
636 | fjz3 = _mm_add_ps(fjz3,tz); |
637 | |
638 | /************************** |
639 | * CALCULATE INTERACTIONS * |
640 | **************************/ |
641 | |
642 | r31 = _mm_mul_ps(rsq31,rinv31); |
643 | |
644 | /* EWALD ELECTROSTATICS */ |
645 | |
646 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
647 | ewrt = _mm_mul_ps(r31,ewtabscale); |
648 | ewitab = _mm_cvttps_epi32(ewrt); |
649 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
650 | ewitab = _mm_slli_epi32(ewitab,2); |
651 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
652 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
653 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
654 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
655 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
656 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
657 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
658 | velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec)); |
659 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
660 | |
661 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
662 | velecsum = _mm_add_ps(velecsum,velec); |
663 | |
664 | fscal = felec; |
665 | |
666 | /* Calculate temporary vectorial force */ |
667 | tx = _mm_mul_ps(fscal,dx31); |
668 | ty = _mm_mul_ps(fscal,dy31); |
669 | tz = _mm_mul_ps(fscal,dz31); |
670 | |
671 | /* Update vectorial force */ |
672 | fix3 = _mm_add_ps(fix3,tx); |
673 | fiy3 = _mm_add_ps(fiy3,ty); |
674 | fiz3 = _mm_add_ps(fiz3,tz); |
675 | |
676 | fjx1 = _mm_add_ps(fjx1,tx); |
677 | fjy1 = _mm_add_ps(fjy1,ty); |
678 | fjz1 = _mm_add_ps(fjz1,tz); |
679 | |
680 | /************************** |
681 | * CALCULATE INTERACTIONS * |
682 | **************************/ |
683 | |
684 | r32 = _mm_mul_ps(rsq32,rinv32); |
685 | |
686 | /* EWALD ELECTROSTATICS */ |
687 | |
688 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
689 | ewrt = _mm_mul_ps(r32,ewtabscale); |
690 | ewitab = _mm_cvttps_epi32(ewrt); |
691 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
692 | ewitab = _mm_slli_epi32(ewitab,2); |
693 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
694 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
695 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
696 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
697 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
698 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
699 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
700 | velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec)); |
701 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
702 | |
703 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
704 | velecsum = _mm_add_ps(velecsum,velec); |
705 | |
706 | fscal = felec; |
707 | |
708 | /* Calculate temporary vectorial force */ |
709 | tx = _mm_mul_ps(fscal,dx32); |
710 | ty = _mm_mul_ps(fscal,dy32); |
711 | tz = _mm_mul_ps(fscal,dz32); |
712 | |
713 | /* Update vectorial force */ |
714 | fix3 = _mm_add_ps(fix3,tx); |
715 | fiy3 = _mm_add_ps(fiy3,ty); |
716 | fiz3 = _mm_add_ps(fiz3,tz); |
717 | |
718 | fjx2 = _mm_add_ps(fjx2,tx); |
719 | fjy2 = _mm_add_ps(fjy2,ty); |
720 | fjz2 = _mm_add_ps(fjz2,tz); |
721 | |
722 | /************************** |
723 | * CALCULATE INTERACTIONS * |
724 | **************************/ |
725 | |
726 | r33 = _mm_mul_ps(rsq33,rinv33); |
727 | |
728 | /* EWALD ELECTROSTATICS */ |
729 | |
730 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
731 | ewrt = _mm_mul_ps(r33,ewtabscale); |
732 | ewitab = _mm_cvttps_epi32(ewrt); |
733 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
734 | ewitab = _mm_slli_epi32(ewitab,2); |
735 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
736 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
737 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
738 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
739 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
740 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
741 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
742 | velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec)); |
743 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
744 | |
745 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
746 | velecsum = _mm_add_ps(velecsum,velec); |
747 | |
748 | fscal = felec; |
749 | |
750 | /* Calculate temporary vectorial force */ |
751 | tx = _mm_mul_ps(fscal,dx33); |
752 | ty = _mm_mul_ps(fscal,dy33); |
753 | tz = _mm_mul_ps(fscal,dz33); |
754 | |
755 | /* Update vectorial force */ |
756 | fix3 = _mm_add_ps(fix3,tx); |
757 | fiy3 = _mm_add_ps(fiy3,ty); |
758 | fiz3 = _mm_add_ps(fiz3,tz); |
759 | |
760 | fjx3 = _mm_add_ps(fjx3,tx); |
761 | fjy3 = _mm_add_ps(fjy3,ty); |
762 | fjz3 = _mm_add_ps(fjz3,tz); |
763 | |
764 | fjptrA = f+j_coord_offsetA; |
765 | fjptrB = f+j_coord_offsetB; |
766 | fjptrC = f+j_coord_offsetC; |
767 | fjptrD = f+j_coord_offsetD; |
768 | |
769 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
770 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
771 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
772 | |
773 | /* Inner loop uses 428 flops */ |
774 | } |
775 | |
776 | if(jidx<j_index_end) |
777 | { |
778 | |
779 | /* Get j neighbor index, and coordinate index */ |
780 | jnrlistA = jjnr[jidx]; |
781 | jnrlistB = jjnr[jidx+1]; |
782 | jnrlistC = jjnr[jidx+2]; |
783 | jnrlistD = jjnr[jidx+3]; |
784 | /* Sign of each element will be negative for non-real atoms. |
785 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
786 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
787 | */ |
788 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
789 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
790 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
791 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
792 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
793 | j_coord_offsetA = DIM3*jnrA; |
794 | j_coord_offsetB = DIM3*jnrB; |
795 | j_coord_offsetC = DIM3*jnrC; |
796 | j_coord_offsetD = DIM3*jnrD; |
797 | |
798 | /* load j atom coordinates */ |
799 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
800 | x+j_coord_offsetC,x+j_coord_offsetD, |
801 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
802 | &jy2,&jz2,&jx3,&jy3,&jz3); |
803 | |
804 | /* Calculate displacement vector */ |
805 | dx00 = _mm_sub_ps(ix0,jx0); |
806 | dy00 = _mm_sub_ps(iy0,jy0); |
807 | dz00 = _mm_sub_ps(iz0,jz0); |
808 | dx11 = _mm_sub_ps(ix1,jx1); |
809 | dy11 = _mm_sub_ps(iy1,jy1); |
810 | dz11 = _mm_sub_ps(iz1,jz1); |
811 | dx12 = _mm_sub_ps(ix1,jx2); |
812 | dy12 = _mm_sub_ps(iy1,jy2); |
813 | dz12 = _mm_sub_ps(iz1,jz2); |
814 | dx13 = _mm_sub_ps(ix1,jx3); |
815 | dy13 = _mm_sub_ps(iy1,jy3); |
816 | dz13 = _mm_sub_ps(iz1,jz3); |
817 | dx21 = _mm_sub_ps(ix2,jx1); |
818 | dy21 = _mm_sub_ps(iy2,jy1); |
819 | dz21 = _mm_sub_ps(iz2,jz1); |
820 | dx22 = _mm_sub_ps(ix2,jx2); |
821 | dy22 = _mm_sub_ps(iy2,jy2); |
822 | dz22 = _mm_sub_ps(iz2,jz2); |
823 | dx23 = _mm_sub_ps(ix2,jx3); |
824 | dy23 = _mm_sub_ps(iy2,jy3); |
825 | dz23 = _mm_sub_ps(iz2,jz3); |
826 | dx31 = _mm_sub_ps(ix3,jx1); |
827 | dy31 = _mm_sub_ps(iy3,jy1); |
828 | dz31 = _mm_sub_ps(iz3,jz1); |
829 | dx32 = _mm_sub_ps(ix3,jx2); |
830 | dy32 = _mm_sub_ps(iy3,jy2); |
831 | dz32 = _mm_sub_ps(iz3,jz2); |
832 | dx33 = _mm_sub_ps(ix3,jx3); |
833 | dy33 = _mm_sub_ps(iy3,jy3); |
834 | dz33 = _mm_sub_ps(iz3,jz3); |
835 | |
836 | /* Calculate squared distance and things based on it */ |
837 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
838 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
839 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
840 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
841 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
842 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
843 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
844 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
845 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
846 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
847 | |
848 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
849 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
850 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
851 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
852 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
853 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
854 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
855 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
856 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
857 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
858 | |
859 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
860 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
861 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
862 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
863 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
864 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
865 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
866 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
867 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
868 | |
869 | fjx0 = _mm_setzero_ps(); |
870 | fjy0 = _mm_setzero_ps(); |
871 | fjz0 = _mm_setzero_ps(); |
872 | fjx1 = _mm_setzero_ps(); |
873 | fjy1 = _mm_setzero_ps(); |
874 | fjz1 = _mm_setzero_ps(); |
875 | fjx2 = _mm_setzero_ps(); |
876 | fjy2 = _mm_setzero_ps(); |
877 | fjz2 = _mm_setzero_ps(); |
878 | fjx3 = _mm_setzero_ps(); |
879 | fjy3 = _mm_setzero_ps(); |
880 | fjz3 = _mm_setzero_ps(); |
881 | |
882 | /************************** |
883 | * CALCULATE INTERACTIONS * |
884 | **************************/ |
885 | |
886 | r00 = _mm_mul_ps(rsq00,rinv00); |
887 | r00 = _mm_andnot_ps(dummy_mask,r00); |
888 | |
889 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
890 | rt = _mm_mul_ps(r00,vftabscale); |
891 | vfitab = _mm_cvttps_epi32(rt); |
892 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
893 | vfitab = _mm_slli_epi32(vfitab,3); |
894 | |
895 | /* CUBIC SPLINE TABLE DISPERSION */ |
896 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
897 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
898 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
899 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
900 | _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); |
901 | Heps = _mm_mul_ps(vfeps,H); |
902 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
903 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
904 | vvdw6 = _mm_mul_ps(c6_00,VV); |
905 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
906 | fvdw6 = _mm_mul_ps(c6_00,FF); |
907 | |
908 | /* CUBIC SPLINE TABLE REPULSION */ |
909 | vfitab = _mm_add_epi32(vfitab,ifour); |
910 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
911 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
912 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
913 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
914 | _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); |
915 | Heps = _mm_mul_ps(vfeps,H); |
916 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
917 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
918 | vvdw12 = _mm_mul_ps(c12_00,VV); |
919 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
920 | fvdw12 = _mm_mul_ps(c12_00,FF); |
921 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
922 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
923 | |
924 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
925 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
926 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
927 | |
928 | fscal = fvdw; |
929 | |
930 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
931 | |
932 | /* Calculate temporary vectorial force */ |
933 | tx = _mm_mul_ps(fscal,dx00); |
934 | ty = _mm_mul_ps(fscal,dy00); |
935 | tz = _mm_mul_ps(fscal,dz00); |
936 | |
937 | /* Update vectorial force */ |
938 | fix0 = _mm_add_ps(fix0,tx); |
939 | fiy0 = _mm_add_ps(fiy0,ty); |
940 | fiz0 = _mm_add_ps(fiz0,tz); |
941 | |
942 | fjx0 = _mm_add_ps(fjx0,tx); |
943 | fjy0 = _mm_add_ps(fjy0,ty); |
944 | fjz0 = _mm_add_ps(fjz0,tz); |
945 | |
946 | /************************** |
947 | * CALCULATE INTERACTIONS * |
948 | **************************/ |
949 | |
950 | r11 = _mm_mul_ps(rsq11,rinv11); |
951 | r11 = _mm_andnot_ps(dummy_mask,r11); |
952 | |
953 | /* EWALD ELECTROSTATICS */ |
954 | |
955 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
956 | ewrt = _mm_mul_ps(r11,ewtabscale); |
957 | ewitab = _mm_cvttps_epi32(ewrt); |
958 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
959 | ewitab = _mm_slli_epi32(ewitab,2); |
960 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
961 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
962 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
963 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
964 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
965 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
966 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
967 | velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec)); |
968 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
969 | |
970 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
971 | velec = _mm_andnot_ps(dummy_mask,velec); |
972 | velecsum = _mm_add_ps(velecsum,velec); |
973 | |
974 | fscal = felec; |
975 | |
976 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
977 | |
978 | /* Calculate temporary vectorial force */ |
979 | tx = _mm_mul_ps(fscal,dx11); |
980 | ty = _mm_mul_ps(fscal,dy11); |
981 | tz = _mm_mul_ps(fscal,dz11); |
982 | |
983 | /* Update vectorial force */ |
984 | fix1 = _mm_add_ps(fix1,tx); |
985 | fiy1 = _mm_add_ps(fiy1,ty); |
986 | fiz1 = _mm_add_ps(fiz1,tz); |
987 | |
988 | fjx1 = _mm_add_ps(fjx1,tx); |
989 | fjy1 = _mm_add_ps(fjy1,ty); |
990 | fjz1 = _mm_add_ps(fjz1,tz); |
991 | |
992 | /************************** |
993 | * CALCULATE INTERACTIONS * |
994 | **************************/ |
995 | |
996 | r12 = _mm_mul_ps(rsq12,rinv12); |
997 | r12 = _mm_andnot_ps(dummy_mask,r12); |
998 | |
999 | /* EWALD ELECTROSTATICS */ |
1000 | |
1001 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1002 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1003 | ewitab = _mm_cvttps_epi32(ewrt); |
1004 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1005 | ewitab = _mm_slli_epi32(ewitab,2); |
1006 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1007 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1008 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1009 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1010 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1011 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1012 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1013 | velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec)); |
1014 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1015 | |
1016 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1017 | velec = _mm_andnot_ps(dummy_mask,velec); |
1018 | velecsum = _mm_add_ps(velecsum,velec); |
1019 | |
1020 | fscal = felec; |
1021 | |
1022 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1023 | |
1024 | /* Calculate temporary vectorial force */ |
1025 | tx = _mm_mul_ps(fscal,dx12); |
1026 | ty = _mm_mul_ps(fscal,dy12); |
1027 | tz = _mm_mul_ps(fscal,dz12); |
1028 | |
1029 | /* Update vectorial force */ |
1030 | fix1 = _mm_add_ps(fix1,tx); |
1031 | fiy1 = _mm_add_ps(fiy1,ty); |
1032 | fiz1 = _mm_add_ps(fiz1,tz); |
1033 | |
1034 | fjx2 = _mm_add_ps(fjx2,tx); |
1035 | fjy2 = _mm_add_ps(fjy2,ty); |
1036 | fjz2 = _mm_add_ps(fjz2,tz); |
1037 | |
1038 | /************************** |
1039 | * CALCULATE INTERACTIONS * |
1040 | **************************/ |
1041 | |
1042 | r13 = _mm_mul_ps(rsq13,rinv13); |
1043 | r13 = _mm_andnot_ps(dummy_mask,r13); |
1044 | |
1045 | /* EWALD ELECTROSTATICS */ |
1046 | |
1047 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1048 | ewrt = _mm_mul_ps(r13,ewtabscale); |
1049 | ewitab = _mm_cvttps_epi32(ewrt); |
1050 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1051 | ewitab = _mm_slli_epi32(ewitab,2); |
1052 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1053 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1054 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1055 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1056 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1057 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1058 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1059 | velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec)); |
1060 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
1061 | |
1062 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1063 | velec = _mm_andnot_ps(dummy_mask,velec); |
1064 | velecsum = _mm_add_ps(velecsum,velec); |
1065 | |
1066 | fscal = felec; |
1067 | |
1068 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1069 | |
1070 | /* Calculate temporary vectorial force */ |
1071 | tx = _mm_mul_ps(fscal,dx13); |
1072 | ty = _mm_mul_ps(fscal,dy13); |
1073 | tz = _mm_mul_ps(fscal,dz13); |
1074 | |
1075 | /* Update vectorial force */ |
1076 | fix1 = _mm_add_ps(fix1,tx); |
1077 | fiy1 = _mm_add_ps(fiy1,ty); |
1078 | fiz1 = _mm_add_ps(fiz1,tz); |
1079 | |
1080 | fjx3 = _mm_add_ps(fjx3,tx); |
1081 | fjy3 = _mm_add_ps(fjy3,ty); |
1082 | fjz3 = _mm_add_ps(fjz3,tz); |
1083 | |
1084 | /************************** |
1085 | * CALCULATE INTERACTIONS * |
1086 | **************************/ |
1087 | |
1088 | r21 = _mm_mul_ps(rsq21,rinv21); |
1089 | r21 = _mm_andnot_ps(dummy_mask,r21); |
1090 | |
1091 | /* EWALD ELECTROSTATICS */ |
1092 | |
1093 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1094 | ewrt = _mm_mul_ps(r21,ewtabscale); |
1095 | ewitab = _mm_cvttps_epi32(ewrt); |
1096 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1097 | ewitab = _mm_slli_epi32(ewitab,2); |
1098 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1099 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1100 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1101 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1102 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1103 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1104 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1105 | velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec)); |
1106 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
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 | /* EWALD ELECTROSTATICS */ |
1138 | |
1139 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1140 | ewrt = _mm_mul_ps(r22,ewtabscale); |
1141 | ewitab = _mm_cvttps_epi32(ewrt); |
1142 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1143 | ewitab = _mm_slli_epi32(ewitab,2); |
1144 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1145 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1146 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1147 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1148 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1149 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1150 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1151 | velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec)); |
1152 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
1153 | |
1154 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1155 | velec = _mm_andnot_ps(dummy_mask,velec); |
1156 | velecsum = _mm_add_ps(velecsum,velec); |
1157 | |
1158 | fscal = felec; |
1159 | |
1160 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1161 | |
1162 | /* Calculate temporary vectorial force */ |
1163 | tx = _mm_mul_ps(fscal,dx22); |
1164 | ty = _mm_mul_ps(fscal,dy22); |
1165 | tz = _mm_mul_ps(fscal,dz22); |
1166 | |
1167 | /* Update vectorial force */ |
1168 | fix2 = _mm_add_ps(fix2,tx); |
1169 | fiy2 = _mm_add_ps(fiy2,ty); |
1170 | fiz2 = _mm_add_ps(fiz2,tz); |
1171 | |
1172 | fjx2 = _mm_add_ps(fjx2,tx); |
1173 | fjy2 = _mm_add_ps(fjy2,ty); |
1174 | fjz2 = _mm_add_ps(fjz2,tz); |
1175 | |
1176 | /************************** |
1177 | * CALCULATE INTERACTIONS * |
1178 | **************************/ |
1179 | |
1180 | r23 = _mm_mul_ps(rsq23,rinv23); |
1181 | r23 = _mm_andnot_ps(dummy_mask,r23); |
1182 | |
1183 | /* EWALD ELECTROSTATICS */ |
1184 | |
1185 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1186 | ewrt = _mm_mul_ps(r23,ewtabscale); |
1187 | ewitab = _mm_cvttps_epi32(ewrt); |
1188 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1189 | ewitab = _mm_slli_epi32(ewitab,2); |
1190 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1191 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1192 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1193 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1194 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1195 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1196 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1197 | velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec)); |
1198 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
1199 | |
1200 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1201 | velec = _mm_andnot_ps(dummy_mask,velec); |
1202 | velecsum = _mm_add_ps(velecsum,velec); |
1203 | |
1204 | fscal = felec; |
1205 | |
1206 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1207 | |
1208 | /* Calculate temporary vectorial force */ |
1209 | tx = _mm_mul_ps(fscal,dx23); |
1210 | ty = _mm_mul_ps(fscal,dy23); |
1211 | tz = _mm_mul_ps(fscal,dz23); |
1212 | |
1213 | /* Update vectorial force */ |
1214 | fix2 = _mm_add_ps(fix2,tx); |
1215 | fiy2 = _mm_add_ps(fiy2,ty); |
1216 | fiz2 = _mm_add_ps(fiz2,tz); |
1217 | |
1218 | fjx3 = _mm_add_ps(fjx3,tx); |
1219 | fjy3 = _mm_add_ps(fjy3,ty); |
1220 | fjz3 = _mm_add_ps(fjz3,tz); |
1221 | |
1222 | /************************** |
1223 | * CALCULATE INTERACTIONS * |
1224 | **************************/ |
1225 | |
1226 | r31 = _mm_mul_ps(rsq31,rinv31); |
1227 | r31 = _mm_andnot_ps(dummy_mask,r31); |
1228 | |
1229 | /* EWALD ELECTROSTATICS */ |
1230 | |
1231 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1232 | ewrt = _mm_mul_ps(r31,ewtabscale); |
1233 | ewitab = _mm_cvttps_epi32(ewrt); |
1234 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1235 | ewitab = _mm_slli_epi32(ewitab,2); |
1236 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1237 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1238 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1239 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1240 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1241 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1242 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1243 | velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec)); |
1244 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
1245 | |
1246 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1247 | velec = _mm_andnot_ps(dummy_mask,velec); |
1248 | velecsum = _mm_add_ps(velecsum,velec); |
1249 | |
1250 | fscal = felec; |
1251 | |
1252 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1253 | |
1254 | /* Calculate temporary vectorial force */ |
1255 | tx = _mm_mul_ps(fscal,dx31); |
1256 | ty = _mm_mul_ps(fscal,dy31); |
1257 | tz = _mm_mul_ps(fscal,dz31); |
1258 | |
1259 | /* Update vectorial force */ |
1260 | fix3 = _mm_add_ps(fix3,tx); |
1261 | fiy3 = _mm_add_ps(fiy3,ty); |
1262 | fiz3 = _mm_add_ps(fiz3,tz); |
1263 | |
1264 | fjx1 = _mm_add_ps(fjx1,tx); |
1265 | fjy1 = _mm_add_ps(fjy1,ty); |
1266 | fjz1 = _mm_add_ps(fjz1,tz); |
1267 | |
1268 | /************************** |
1269 | * CALCULATE INTERACTIONS * |
1270 | **************************/ |
1271 | |
1272 | r32 = _mm_mul_ps(rsq32,rinv32); |
1273 | r32 = _mm_andnot_ps(dummy_mask,r32); |
1274 | |
1275 | /* EWALD ELECTROSTATICS */ |
1276 | |
1277 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1278 | ewrt = _mm_mul_ps(r32,ewtabscale); |
1279 | ewitab = _mm_cvttps_epi32(ewrt); |
1280 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1281 | ewitab = _mm_slli_epi32(ewitab,2); |
1282 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1283 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1284 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1285 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1286 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1287 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1288 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1289 | velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec)); |
1290 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
1291 | |
1292 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1293 | velec = _mm_andnot_ps(dummy_mask,velec); |
1294 | velecsum = _mm_add_ps(velecsum,velec); |
1295 | |
1296 | fscal = felec; |
1297 | |
1298 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1299 | |
1300 | /* Calculate temporary vectorial force */ |
1301 | tx = _mm_mul_ps(fscal,dx32); |
1302 | ty = _mm_mul_ps(fscal,dy32); |
1303 | tz = _mm_mul_ps(fscal,dz32); |
1304 | |
1305 | /* Update vectorial force */ |
1306 | fix3 = _mm_add_ps(fix3,tx); |
1307 | fiy3 = _mm_add_ps(fiy3,ty); |
1308 | fiz3 = _mm_add_ps(fiz3,tz); |
1309 | |
1310 | fjx2 = _mm_add_ps(fjx2,tx); |
1311 | fjy2 = _mm_add_ps(fjy2,ty); |
1312 | fjz2 = _mm_add_ps(fjz2,tz); |
1313 | |
1314 | /************************** |
1315 | * CALCULATE INTERACTIONS * |
1316 | **************************/ |
1317 | |
1318 | r33 = _mm_mul_ps(rsq33,rinv33); |
1319 | r33 = _mm_andnot_ps(dummy_mask,r33); |
1320 | |
1321 | /* EWALD ELECTROSTATICS */ |
1322 | |
1323 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1324 | ewrt = _mm_mul_ps(r33,ewtabscale); |
1325 | ewitab = _mm_cvttps_epi32(ewrt); |
1326 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1327 | ewitab = _mm_slli_epi32(ewitab,2); |
1328 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1329 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1330 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1331 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1332 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1333 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1334 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1335 | velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec)); |
1336 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
1337 | |
1338 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1339 | velec = _mm_andnot_ps(dummy_mask,velec); |
1340 | velecsum = _mm_add_ps(velecsum,velec); |
1341 | |
1342 | fscal = felec; |
1343 | |
1344 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1345 | |
1346 | /* Calculate temporary vectorial force */ |
1347 | tx = _mm_mul_ps(fscal,dx33); |
1348 | ty = _mm_mul_ps(fscal,dy33); |
1349 | tz = _mm_mul_ps(fscal,dz33); |
1350 | |
1351 | /* Update vectorial force */ |
1352 | fix3 = _mm_add_ps(fix3,tx); |
1353 | fiy3 = _mm_add_ps(fiy3,ty); |
1354 | fiz3 = _mm_add_ps(fiz3,tz); |
1355 | |
1356 | fjx3 = _mm_add_ps(fjx3,tx); |
1357 | fjy3 = _mm_add_ps(fjy3,ty); |
1358 | fjz3 = _mm_add_ps(fjz3,tz); |
1359 | |
1360 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1361 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1362 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1363 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1364 | |
1365 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1366 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
1367 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
1368 | |
1369 | /* Inner loop uses 438 flops */ |
1370 | } |
1371 | |
1372 | /* End of innermost loop */ |
1373 | |
1374 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1375 | f+i_coord_offset,fshift+i_shift_offset); |
1376 | |
1377 | ggid = gid[iidx]; |
1378 | /* Update potential energies */ |
1379 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1380 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1381 | |
1382 | /* Increment number of inner iterations */ |
1383 | inneriter += j_index_end - j_index_start; |
1384 | |
1385 | /* Outer loop uses 26 flops */ |
1386 | } |
1387 | |
1388 | /* Increment number of outer iterations */ |
1389 | outeriter += nri; |
1390 | |
1391 | /* Update outer/inner flops */ |
1392 | |
1393 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*438)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*26 + inneriter*438; |
1394 | } |
1395 | /* |
1396 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_sse4_1_single |
1397 | * Electrostatics interaction: Ewald |
1398 | * VdW interaction: CubicSplineTable |
1399 | * Geometry: Water4-Water4 |
1400 | * Calculate force/pot: Force |
1401 | */ |
1402 | void |
1403 | nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_sse4_1_single |
1404 | (t_nblist * gmx_restrict nlist, |
1405 | rvec * gmx_restrict xx, |
1406 | rvec * gmx_restrict ff, |
1407 | t_forcerec * gmx_restrict fr, |
1408 | t_mdatoms * gmx_restrict mdatoms, |
1409 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1410 | t_nrnb * gmx_restrict nrnb) |
1411 | { |
1412 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1413 | * just 0 for non-waters. |
1414 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1415 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1416 | */ |
1417 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1418 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1419 | int jnrA,jnrB,jnrC,jnrD; |
1420 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1421 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1422 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1423 | real rcutoff_scalar; |
1424 | real *shiftvec,*fshift,*x,*f; |
1425 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1426 | real scratch[4*DIM3]; |
1427 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1428 | int vdwioffset0; |
1429 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1430 | int vdwioffset1; |
1431 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1432 | int vdwioffset2; |
1433 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1434 | int vdwioffset3; |
1435 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
1436 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1437 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1438 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1439 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1440 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1441 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1442 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
1443 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
1444 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1445 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1446 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1447 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
1448 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1449 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1450 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
1451 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
1452 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
1453 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
1454 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1455 | real *charge; |
1456 | int nvdwtype; |
1457 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1458 | int *vdwtype; |
1459 | real *vdwparam; |
1460 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1461 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1462 | __m128i vfitab; |
1463 | __m128i ifour = _mm_set1_epi32(4); |
1464 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
1465 | real *vftab; |
1466 | __m128i ewitab; |
1467 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
1468 | real *ewtab; |
1469 | __m128 dummy_mask,cutoff_mask; |
1470 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1471 | __m128 one = _mm_set1_ps(1.0); |
1472 | __m128 two = _mm_set1_ps(2.0); |
1473 | x = xx[0]; |
1474 | f = ff[0]; |
1475 | |
1476 | nri = nlist->nri; |
1477 | iinr = nlist->iinr; |
1478 | jindex = nlist->jindex; |
1479 | jjnr = nlist->jjnr; |
1480 | shiftidx = nlist->shift; |
1481 | gid = nlist->gid; |
1482 | shiftvec = fr->shift_vec[0]; |
1483 | fshift = fr->fshift[0]; |
1484 | facel = _mm_set1_ps(fr->epsfac); |
1485 | charge = mdatoms->chargeA; |
1486 | nvdwtype = fr->ntype; |
1487 | vdwparam = fr->nbfp; |
1488 | vdwtype = mdatoms->typeA; |
1489 | |
1490 | vftab = kernel_data->table_vdw->data; |
1491 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
1492 | |
1493 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
1494 | ewtab = fr->ic->tabq_coul_F; |
1495 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
1496 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
1497 | |
1498 | /* Setup water-specific parameters */ |
1499 | inr = nlist->iinr[0]; |
1500 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1501 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1502 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
1503 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1504 | |
1505 | jq1 = _mm_set1_ps(charge[inr+1]); |
1506 | jq2 = _mm_set1_ps(charge[inr+2]); |
1507 | jq3 = _mm_set1_ps(charge[inr+3]); |
1508 | vdwjidx0A = 2*vdwtype[inr+0]; |
1509 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1510 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1511 | qq11 = _mm_mul_ps(iq1,jq1); |
1512 | qq12 = _mm_mul_ps(iq1,jq2); |
1513 | qq13 = _mm_mul_ps(iq1,jq3); |
1514 | qq21 = _mm_mul_ps(iq2,jq1); |
1515 | qq22 = _mm_mul_ps(iq2,jq2); |
1516 | qq23 = _mm_mul_ps(iq2,jq3); |
1517 | qq31 = _mm_mul_ps(iq3,jq1); |
1518 | qq32 = _mm_mul_ps(iq3,jq2); |
1519 | qq33 = _mm_mul_ps(iq3,jq3); |
1520 | |
1521 | /* Avoid stupid compiler warnings */ |
1522 | jnrA = jnrB = jnrC = jnrD = 0; |
1523 | j_coord_offsetA = 0; |
1524 | j_coord_offsetB = 0; |
1525 | j_coord_offsetC = 0; |
1526 | j_coord_offsetD = 0; |
1527 | |
1528 | outeriter = 0; |
1529 | inneriter = 0; |
1530 | |
1531 | for(iidx=0;iidx<4*DIM3;iidx++) |
1532 | { |
1533 | scratch[iidx] = 0.0; |
1534 | } |
1535 | |
1536 | /* Start outer loop over neighborlists */ |
1537 | for(iidx=0; iidx<nri; iidx++) |
1538 | { |
1539 | /* Load shift vector for this list */ |
1540 | i_shift_offset = DIM3*shiftidx[iidx]; |
1541 | |
1542 | /* Load limits for loop over neighbors */ |
1543 | j_index_start = jindex[iidx]; |
1544 | j_index_end = jindex[iidx+1]; |
1545 | |
1546 | /* Get outer coordinate index */ |
1547 | inr = iinr[iidx]; |
1548 | i_coord_offset = DIM3*inr; |
1549 | |
1550 | /* Load i particle coords and add shift vector */ |
1551 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1552 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
1553 | |
1554 | fix0 = _mm_setzero_ps(); |
1555 | fiy0 = _mm_setzero_ps(); |
1556 | fiz0 = _mm_setzero_ps(); |
1557 | fix1 = _mm_setzero_ps(); |
1558 | fiy1 = _mm_setzero_ps(); |
1559 | fiz1 = _mm_setzero_ps(); |
1560 | fix2 = _mm_setzero_ps(); |
1561 | fiy2 = _mm_setzero_ps(); |
1562 | fiz2 = _mm_setzero_ps(); |
1563 | fix3 = _mm_setzero_ps(); |
1564 | fiy3 = _mm_setzero_ps(); |
1565 | fiz3 = _mm_setzero_ps(); |
1566 | |
1567 | /* Start inner kernel loop */ |
1568 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1569 | { |
1570 | |
1571 | /* Get j neighbor index, and coordinate index */ |
1572 | jnrA = jjnr[jidx]; |
1573 | jnrB = jjnr[jidx+1]; |
1574 | jnrC = jjnr[jidx+2]; |
1575 | jnrD = jjnr[jidx+3]; |
1576 | j_coord_offsetA = DIM3*jnrA; |
1577 | j_coord_offsetB = DIM3*jnrB; |
1578 | j_coord_offsetC = DIM3*jnrC; |
1579 | j_coord_offsetD = DIM3*jnrD; |
1580 | |
1581 | /* load j atom coordinates */ |
1582 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1583 | x+j_coord_offsetC,x+j_coord_offsetD, |
1584 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
1585 | &jy2,&jz2,&jx3,&jy3,&jz3); |
1586 | |
1587 | /* Calculate displacement vector */ |
1588 | dx00 = _mm_sub_ps(ix0,jx0); |
1589 | dy00 = _mm_sub_ps(iy0,jy0); |
1590 | dz00 = _mm_sub_ps(iz0,jz0); |
1591 | dx11 = _mm_sub_ps(ix1,jx1); |
1592 | dy11 = _mm_sub_ps(iy1,jy1); |
1593 | dz11 = _mm_sub_ps(iz1,jz1); |
1594 | dx12 = _mm_sub_ps(ix1,jx2); |
1595 | dy12 = _mm_sub_ps(iy1,jy2); |
1596 | dz12 = _mm_sub_ps(iz1,jz2); |
1597 | dx13 = _mm_sub_ps(ix1,jx3); |
1598 | dy13 = _mm_sub_ps(iy1,jy3); |
1599 | dz13 = _mm_sub_ps(iz1,jz3); |
1600 | dx21 = _mm_sub_ps(ix2,jx1); |
1601 | dy21 = _mm_sub_ps(iy2,jy1); |
1602 | dz21 = _mm_sub_ps(iz2,jz1); |
1603 | dx22 = _mm_sub_ps(ix2,jx2); |
1604 | dy22 = _mm_sub_ps(iy2,jy2); |
1605 | dz22 = _mm_sub_ps(iz2,jz2); |
1606 | dx23 = _mm_sub_ps(ix2,jx3); |
1607 | dy23 = _mm_sub_ps(iy2,jy3); |
1608 | dz23 = _mm_sub_ps(iz2,jz3); |
1609 | dx31 = _mm_sub_ps(ix3,jx1); |
1610 | dy31 = _mm_sub_ps(iy3,jy1); |
1611 | dz31 = _mm_sub_ps(iz3,jz1); |
1612 | dx32 = _mm_sub_ps(ix3,jx2); |
1613 | dy32 = _mm_sub_ps(iy3,jy2); |
1614 | dz32 = _mm_sub_ps(iz3,jz2); |
1615 | dx33 = _mm_sub_ps(ix3,jx3); |
1616 | dy33 = _mm_sub_ps(iy3,jy3); |
1617 | dz33 = _mm_sub_ps(iz3,jz3); |
1618 | |
1619 | /* Calculate squared distance and things based on it */ |
1620 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1621 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1622 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1623 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
1624 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1625 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1626 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
1627 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
1628 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
1629 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
1630 | |
1631 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1632 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1633 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1634 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
1635 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1636 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1637 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
1638 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
1639 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
1640 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
1641 | |
1642 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1643 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1644 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
1645 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1646 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1647 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
1648 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
1649 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
1650 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
1651 | |
1652 | fjx0 = _mm_setzero_ps(); |
1653 | fjy0 = _mm_setzero_ps(); |
1654 | fjz0 = _mm_setzero_ps(); |
1655 | fjx1 = _mm_setzero_ps(); |
1656 | fjy1 = _mm_setzero_ps(); |
1657 | fjz1 = _mm_setzero_ps(); |
1658 | fjx2 = _mm_setzero_ps(); |
1659 | fjy2 = _mm_setzero_ps(); |
1660 | fjz2 = _mm_setzero_ps(); |
1661 | fjx3 = _mm_setzero_ps(); |
1662 | fjy3 = _mm_setzero_ps(); |
1663 | fjz3 = _mm_setzero_ps(); |
1664 | |
1665 | /************************** |
1666 | * CALCULATE INTERACTIONS * |
1667 | **************************/ |
1668 | |
1669 | r00 = _mm_mul_ps(rsq00,rinv00); |
1670 | |
1671 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1672 | rt = _mm_mul_ps(r00,vftabscale); |
1673 | vfitab = _mm_cvttps_epi32(rt); |
1674 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1675 | vfitab = _mm_slli_epi32(vfitab,3); |
1676 | |
1677 | /* CUBIC SPLINE TABLE DISPERSION */ |
1678 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1679 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1680 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1681 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1682 | _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); |
1683 | Heps = _mm_mul_ps(vfeps,H); |
1684 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1685 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1686 | fvdw6 = _mm_mul_ps(c6_00,FF); |
1687 | |
1688 | /* CUBIC SPLINE TABLE REPULSION */ |
1689 | vfitab = _mm_add_epi32(vfitab,ifour); |
1690 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1691 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1692 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1693 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1694 | _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); |
1695 | Heps = _mm_mul_ps(vfeps,H); |
1696 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1697 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1698 | fvdw12 = _mm_mul_ps(c12_00,FF); |
1699 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
1700 | |
1701 | fscal = fvdw; |
1702 | |
1703 | /* Calculate temporary vectorial force */ |
1704 | tx = _mm_mul_ps(fscal,dx00); |
1705 | ty = _mm_mul_ps(fscal,dy00); |
1706 | tz = _mm_mul_ps(fscal,dz00); |
1707 | |
1708 | /* Update vectorial force */ |
1709 | fix0 = _mm_add_ps(fix0,tx); |
1710 | fiy0 = _mm_add_ps(fiy0,ty); |
1711 | fiz0 = _mm_add_ps(fiz0,tz); |
1712 | |
1713 | fjx0 = _mm_add_ps(fjx0,tx); |
1714 | fjy0 = _mm_add_ps(fjy0,ty); |
1715 | fjz0 = _mm_add_ps(fjz0,tz); |
1716 | |
1717 | /************************** |
1718 | * CALCULATE INTERACTIONS * |
1719 | **************************/ |
1720 | |
1721 | r11 = _mm_mul_ps(rsq11,rinv11); |
1722 | |
1723 | /* EWALD ELECTROSTATICS */ |
1724 | |
1725 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1726 | ewrt = _mm_mul_ps(r11,ewtabscale); |
1727 | ewitab = _mm_cvttps_epi32(ewrt); |
1728 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1729 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1730 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1731 | &ewtabF,&ewtabFn); |
1732 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1733 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
1734 | |
1735 | fscal = felec; |
1736 | |
1737 | /* Calculate temporary vectorial force */ |
1738 | tx = _mm_mul_ps(fscal,dx11); |
1739 | ty = _mm_mul_ps(fscal,dy11); |
1740 | tz = _mm_mul_ps(fscal,dz11); |
1741 | |
1742 | /* Update vectorial force */ |
1743 | fix1 = _mm_add_ps(fix1,tx); |
1744 | fiy1 = _mm_add_ps(fiy1,ty); |
1745 | fiz1 = _mm_add_ps(fiz1,tz); |
1746 | |
1747 | fjx1 = _mm_add_ps(fjx1,tx); |
1748 | fjy1 = _mm_add_ps(fjy1,ty); |
1749 | fjz1 = _mm_add_ps(fjz1,tz); |
1750 | |
1751 | /************************** |
1752 | * CALCULATE INTERACTIONS * |
1753 | **************************/ |
1754 | |
1755 | r12 = _mm_mul_ps(rsq12,rinv12); |
1756 | |
1757 | /* EWALD ELECTROSTATICS */ |
1758 | |
1759 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1760 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1761 | ewitab = _mm_cvttps_epi32(ewrt); |
1762 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1763 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1764 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1765 | &ewtabF,&ewtabFn); |
1766 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1767 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1768 | |
1769 | fscal = felec; |
1770 | |
1771 | /* Calculate temporary vectorial force */ |
1772 | tx = _mm_mul_ps(fscal,dx12); |
1773 | ty = _mm_mul_ps(fscal,dy12); |
1774 | tz = _mm_mul_ps(fscal,dz12); |
1775 | |
1776 | /* Update vectorial force */ |
1777 | fix1 = _mm_add_ps(fix1,tx); |
1778 | fiy1 = _mm_add_ps(fiy1,ty); |
1779 | fiz1 = _mm_add_ps(fiz1,tz); |
1780 | |
1781 | fjx2 = _mm_add_ps(fjx2,tx); |
1782 | fjy2 = _mm_add_ps(fjy2,ty); |
1783 | fjz2 = _mm_add_ps(fjz2,tz); |
1784 | |
1785 | /************************** |
1786 | * CALCULATE INTERACTIONS * |
1787 | **************************/ |
1788 | |
1789 | r13 = _mm_mul_ps(rsq13,rinv13); |
1790 | |
1791 | /* EWALD ELECTROSTATICS */ |
1792 | |
1793 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1794 | ewrt = _mm_mul_ps(r13,ewtabscale); |
1795 | ewitab = _mm_cvttps_epi32(ewrt); |
1796 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1797 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1798 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1799 | &ewtabF,&ewtabFn); |
1800 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1801 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
1802 | |
1803 | fscal = felec; |
1804 | |
1805 | /* Calculate temporary vectorial force */ |
1806 | tx = _mm_mul_ps(fscal,dx13); |
1807 | ty = _mm_mul_ps(fscal,dy13); |
1808 | tz = _mm_mul_ps(fscal,dz13); |
1809 | |
1810 | /* Update vectorial force */ |
1811 | fix1 = _mm_add_ps(fix1,tx); |
1812 | fiy1 = _mm_add_ps(fiy1,ty); |
1813 | fiz1 = _mm_add_ps(fiz1,tz); |
1814 | |
1815 | fjx3 = _mm_add_ps(fjx3,tx); |
1816 | fjy3 = _mm_add_ps(fjy3,ty); |
1817 | fjz3 = _mm_add_ps(fjz3,tz); |
1818 | |
1819 | /************************** |
1820 | * CALCULATE INTERACTIONS * |
1821 | **************************/ |
1822 | |
1823 | r21 = _mm_mul_ps(rsq21,rinv21); |
1824 | |
1825 | /* EWALD ELECTROSTATICS */ |
1826 | |
1827 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1828 | ewrt = _mm_mul_ps(r21,ewtabscale); |
1829 | ewitab = _mm_cvttps_epi32(ewrt); |
1830 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1831 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1832 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1833 | &ewtabF,&ewtabFn); |
1834 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1835 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
1836 | |
1837 | fscal = felec; |
1838 | |
1839 | /* Calculate temporary vectorial force */ |
1840 | tx = _mm_mul_ps(fscal,dx21); |
1841 | ty = _mm_mul_ps(fscal,dy21); |
1842 | tz = _mm_mul_ps(fscal,dz21); |
1843 | |
1844 | /* Update vectorial force */ |
1845 | fix2 = _mm_add_ps(fix2,tx); |
1846 | fiy2 = _mm_add_ps(fiy2,ty); |
1847 | fiz2 = _mm_add_ps(fiz2,tz); |
1848 | |
1849 | fjx1 = _mm_add_ps(fjx1,tx); |
1850 | fjy1 = _mm_add_ps(fjy1,ty); |
1851 | fjz1 = _mm_add_ps(fjz1,tz); |
1852 | |
1853 | /************************** |
1854 | * CALCULATE INTERACTIONS * |
1855 | **************************/ |
1856 | |
1857 | r22 = _mm_mul_ps(rsq22,rinv22); |
1858 | |
1859 | /* EWALD ELECTROSTATICS */ |
1860 | |
1861 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1862 | ewrt = _mm_mul_ps(r22,ewtabscale); |
1863 | ewitab = _mm_cvttps_epi32(ewrt); |
1864 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1865 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1866 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1867 | &ewtabF,&ewtabFn); |
1868 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1869 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
1870 | |
1871 | fscal = felec; |
1872 | |
1873 | /* Calculate temporary vectorial force */ |
1874 | tx = _mm_mul_ps(fscal,dx22); |
1875 | ty = _mm_mul_ps(fscal,dy22); |
1876 | tz = _mm_mul_ps(fscal,dz22); |
1877 | |
1878 | /* Update vectorial force */ |
1879 | fix2 = _mm_add_ps(fix2,tx); |
1880 | fiy2 = _mm_add_ps(fiy2,ty); |
1881 | fiz2 = _mm_add_ps(fiz2,tz); |
1882 | |
1883 | fjx2 = _mm_add_ps(fjx2,tx); |
1884 | fjy2 = _mm_add_ps(fjy2,ty); |
1885 | fjz2 = _mm_add_ps(fjz2,tz); |
1886 | |
1887 | /************************** |
1888 | * CALCULATE INTERACTIONS * |
1889 | **************************/ |
1890 | |
1891 | r23 = _mm_mul_ps(rsq23,rinv23); |
1892 | |
1893 | /* EWALD ELECTROSTATICS */ |
1894 | |
1895 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1896 | ewrt = _mm_mul_ps(r23,ewtabscale); |
1897 | ewitab = _mm_cvttps_epi32(ewrt); |
1898 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1899 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1900 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1901 | &ewtabF,&ewtabFn); |
1902 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1903 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
1904 | |
1905 | fscal = felec; |
1906 | |
1907 | /* Calculate temporary vectorial force */ |
1908 | tx = _mm_mul_ps(fscal,dx23); |
1909 | ty = _mm_mul_ps(fscal,dy23); |
1910 | tz = _mm_mul_ps(fscal,dz23); |
1911 | |
1912 | /* Update vectorial force */ |
1913 | fix2 = _mm_add_ps(fix2,tx); |
1914 | fiy2 = _mm_add_ps(fiy2,ty); |
1915 | fiz2 = _mm_add_ps(fiz2,tz); |
1916 | |
1917 | fjx3 = _mm_add_ps(fjx3,tx); |
1918 | fjy3 = _mm_add_ps(fjy3,ty); |
1919 | fjz3 = _mm_add_ps(fjz3,tz); |
1920 | |
1921 | /************************** |
1922 | * CALCULATE INTERACTIONS * |
1923 | **************************/ |
1924 | |
1925 | r31 = _mm_mul_ps(rsq31,rinv31); |
1926 | |
1927 | /* EWALD ELECTROSTATICS */ |
1928 | |
1929 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1930 | ewrt = _mm_mul_ps(r31,ewtabscale); |
1931 | ewitab = _mm_cvttps_epi32(ewrt); |
1932 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1933 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1934 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1935 | &ewtabF,&ewtabFn); |
1936 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1937 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
1938 | |
1939 | fscal = felec; |
1940 | |
1941 | /* Calculate temporary vectorial force */ |
1942 | tx = _mm_mul_ps(fscal,dx31); |
1943 | ty = _mm_mul_ps(fscal,dy31); |
1944 | tz = _mm_mul_ps(fscal,dz31); |
1945 | |
1946 | /* Update vectorial force */ |
1947 | fix3 = _mm_add_ps(fix3,tx); |
1948 | fiy3 = _mm_add_ps(fiy3,ty); |
1949 | fiz3 = _mm_add_ps(fiz3,tz); |
1950 | |
1951 | fjx1 = _mm_add_ps(fjx1,tx); |
1952 | fjy1 = _mm_add_ps(fjy1,ty); |
1953 | fjz1 = _mm_add_ps(fjz1,tz); |
1954 | |
1955 | /************************** |
1956 | * CALCULATE INTERACTIONS * |
1957 | **************************/ |
1958 | |
1959 | r32 = _mm_mul_ps(rsq32,rinv32); |
1960 | |
1961 | /* EWALD ELECTROSTATICS */ |
1962 | |
1963 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1964 | ewrt = _mm_mul_ps(r32,ewtabscale); |
1965 | ewitab = _mm_cvttps_epi32(ewrt); |
1966 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1967 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1968 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1969 | &ewtabF,&ewtabFn); |
1970 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1971 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
1972 | |
1973 | fscal = felec; |
1974 | |
1975 | /* Calculate temporary vectorial force */ |
1976 | tx = _mm_mul_ps(fscal,dx32); |
1977 | ty = _mm_mul_ps(fscal,dy32); |
1978 | tz = _mm_mul_ps(fscal,dz32); |
1979 | |
1980 | /* Update vectorial force */ |
1981 | fix3 = _mm_add_ps(fix3,tx); |
1982 | fiy3 = _mm_add_ps(fiy3,ty); |
1983 | fiz3 = _mm_add_ps(fiz3,tz); |
1984 | |
1985 | fjx2 = _mm_add_ps(fjx2,tx); |
1986 | fjy2 = _mm_add_ps(fjy2,ty); |
1987 | fjz2 = _mm_add_ps(fjz2,tz); |
1988 | |
1989 | /************************** |
1990 | * CALCULATE INTERACTIONS * |
1991 | **************************/ |
1992 | |
1993 | r33 = _mm_mul_ps(rsq33,rinv33); |
1994 | |
1995 | /* EWALD ELECTROSTATICS */ |
1996 | |
1997 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1998 | ewrt = _mm_mul_ps(r33,ewtabscale); |
1999 | ewitab = _mm_cvttps_epi32(ewrt); |
2000 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2001 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2002 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2003 | &ewtabF,&ewtabFn); |
2004 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2005 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
2006 | |
2007 | fscal = felec; |
2008 | |
2009 | /* Calculate temporary vectorial force */ |
2010 | tx = _mm_mul_ps(fscal,dx33); |
2011 | ty = _mm_mul_ps(fscal,dy33); |
2012 | tz = _mm_mul_ps(fscal,dz33); |
2013 | |
2014 | /* Update vectorial force */ |
2015 | fix3 = _mm_add_ps(fix3,tx); |
2016 | fiy3 = _mm_add_ps(fiy3,ty); |
2017 | fiz3 = _mm_add_ps(fiz3,tz); |
2018 | |
2019 | fjx3 = _mm_add_ps(fjx3,tx); |
2020 | fjy3 = _mm_add_ps(fjy3,ty); |
2021 | fjz3 = _mm_add_ps(fjz3,tz); |
2022 | |
2023 | fjptrA = f+j_coord_offsetA; |
2024 | fjptrB = f+j_coord_offsetB; |
2025 | fjptrC = f+j_coord_offsetC; |
2026 | fjptrD = f+j_coord_offsetD; |
2027 | |
2028 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2029 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
2030 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
2031 | |
2032 | /* Inner loop uses 375 flops */ |
2033 | } |
2034 | |
2035 | if(jidx<j_index_end) |
2036 | { |
2037 | |
2038 | /* Get j neighbor index, and coordinate index */ |
2039 | jnrlistA = jjnr[jidx]; |
2040 | jnrlistB = jjnr[jidx+1]; |
2041 | jnrlistC = jjnr[jidx+2]; |
2042 | jnrlistD = jjnr[jidx+3]; |
2043 | /* Sign of each element will be negative for non-real atoms. |
2044 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
2045 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
2046 | */ |
2047 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
2048 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
2049 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
2050 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
2051 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
2052 | j_coord_offsetA = DIM3*jnrA; |
2053 | j_coord_offsetB = DIM3*jnrB; |
2054 | j_coord_offsetC = DIM3*jnrC; |
2055 | j_coord_offsetD = DIM3*jnrD; |
2056 | |
2057 | /* load j atom coordinates */ |
2058 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
2059 | x+j_coord_offsetC,x+j_coord_offsetD, |
2060 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
2061 | &jy2,&jz2,&jx3,&jy3,&jz3); |
2062 | |
2063 | /* Calculate displacement vector */ |
2064 | dx00 = _mm_sub_ps(ix0,jx0); |
2065 | dy00 = _mm_sub_ps(iy0,jy0); |
2066 | dz00 = _mm_sub_ps(iz0,jz0); |
2067 | dx11 = _mm_sub_ps(ix1,jx1); |
2068 | dy11 = _mm_sub_ps(iy1,jy1); |
2069 | dz11 = _mm_sub_ps(iz1,jz1); |
2070 | dx12 = _mm_sub_ps(ix1,jx2); |
2071 | dy12 = _mm_sub_ps(iy1,jy2); |
2072 | dz12 = _mm_sub_ps(iz1,jz2); |
2073 | dx13 = _mm_sub_ps(ix1,jx3); |
2074 | dy13 = _mm_sub_ps(iy1,jy3); |
2075 | dz13 = _mm_sub_ps(iz1,jz3); |
2076 | dx21 = _mm_sub_ps(ix2,jx1); |
2077 | dy21 = _mm_sub_ps(iy2,jy1); |
2078 | dz21 = _mm_sub_ps(iz2,jz1); |
2079 | dx22 = _mm_sub_ps(ix2,jx2); |
2080 | dy22 = _mm_sub_ps(iy2,jy2); |
2081 | dz22 = _mm_sub_ps(iz2,jz2); |
2082 | dx23 = _mm_sub_ps(ix2,jx3); |
2083 | dy23 = _mm_sub_ps(iy2,jy3); |
2084 | dz23 = _mm_sub_ps(iz2,jz3); |
2085 | dx31 = _mm_sub_ps(ix3,jx1); |
2086 | dy31 = _mm_sub_ps(iy3,jy1); |
2087 | dz31 = _mm_sub_ps(iz3,jz1); |
2088 | dx32 = _mm_sub_ps(ix3,jx2); |
2089 | dy32 = _mm_sub_ps(iy3,jy2); |
2090 | dz32 = _mm_sub_ps(iz3,jz2); |
2091 | dx33 = _mm_sub_ps(ix3,jx3); |
2092 | dy33 = _mm_sub_ps(iy3,jy3); |
2093 | dz33 = _mm_sub_ps(iz3,jz3); |
2094 | |
2095 | /* Calculate squared distance and things based on it */ |
2096 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
2097 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
2098 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
2099 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
2100 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
2101 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
2102 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
2103 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
2104 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
2105 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
2106 | |
2107 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
2108 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
2109 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
2110 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
2111 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
2112 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
2113 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
2114 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
2115 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
2116 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
2117 | |
2118 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
2119 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
2120 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
2121 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
2122 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
2123 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
2124 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
2125 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
2126 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
2127 | |
2128 | fjx0 = _mm_setzero_ps(); |
2129 | fjy0 = _mm_setzero_ps(); |
2130 | fjz0 = _mm_setzero_ps(); |
2131 | fjx1 = _mm_setzero_ps(); |
2132 | fjy1 = _mm_setzero_ps(); |
2133 | fjz1 = _mm_setzero_ps(); |
2134 | fjx2 = _mm_setzero_ps(); |
2135 | fjy2 = _mm_setzero_ps(); |
2136 | fjz2 = _mm_setzero_ps(); |
2137 | fjx3 = _mm_setzero_ps(); |
2138 | fjy3 = _mm_setzero_ps(); |
2139 | fjz3 = _mm_setzero_ps(); |
2140 | |
2141 | /************************** |
2142 | * CALCULATE INTERACTIONS * |
2143 | **************************/ |
2144 | |
2145 | r00 = _mm_mul_ps(rsq00,rinv00); |
2146 | r00 = _mm_andnot_ps(dummy_mask,r00); |
2147 | |
2148 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2149 | rt = _mm_mul_ps(r00,vftabscale); |
2150 | vfitab = _mm_cvttps_epi32(rt); |
2151 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2152 | vfitab = _mm_slli_epi32(vfitab,3); |
2153 | |
2154 | /* CUBIC SPLINE TABLE DISPERSION */ |
2155 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2156 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2157 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2158 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2159 | _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); |
2160 | Heps = _mm_mul_ps(vfeps,H); |
2161 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2162 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2163 | fvdw6 = _mm_mul_ps(c6_00,FF); |
2164 | |
2165 | /* CUBIC SPLINE TABLE REPULSION */ |
2166 | vfitab = _mm_add_epi32(vfitab,ifour); |
2167 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2168 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2169 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2170 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2171 | _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); |
2172 | Heps = _mm_mul_ps(vfeps,H); |
2173 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2174 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2175 | fvdw12 = _mm_mul_ps(c12_00,FF); |
2176 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
2177 | |
2178 | fscal = fvdw; |
2179 | |
2180 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2181 | |
2182 | /* Calculate temporary vectorial force */ |
2183 | tx = _mm_mul_ps(fscal,dx00); |
2184 | ty = _mm_mul_ps(fscal,dy00); |
2185 | tz = _mm_mul_ps(fscal,dz00); |
2186 | |
2187 | /* Update vectorial force */ |
2188 | fix0 = _mm_add_ps(fix0,tx); |
2189 | fiy0 = _mm_add_ps(fiy0,ty); |
2190 | fiz0 = _mm_add_ps(fiz0,tz); |
2191 | |
2192 | fjx0 = _mm_add_ps(fjx0,tx); |
2193 | fjy0 = _mm_add_ps(fjy0,ty); |
2194 | fjz0 = _mm_add_ps(fjz0,tz); |
2195 | |
2196 | /************************** |
2197 | * CALCULATE INTERACTIONS * |
2198 | **************************/ |
2199 | |
2200 | r11 = _mm_mul_ps(rsq11,rinv11); |
2201 | r11 = _mm_andnot_ps(dummy_mask,r11); |
2202 | |
2203 | /* EWALD ELECTROSTATICS */ |
2204 | |
2205 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2206 | ewrt = _mm_mul_ps(r11,ewtabscale); |
2207 | ewitab = _mm_cvttps_epi32(ewrt); |
2208 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2209 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2210 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2211 | &ewtabF,&ewtabFn); |
2212 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2213 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
2214 | |
2215 | fscal = felec; |
2216 | |
2217 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2218 | |
2219 | /* Calculate temporary vectorial force */ |
2220 | tx = _mm_mul_ps(fscal,dx11); |
2221 | ty = _mm_mul_ps(fscal,dy11); |
2222 | tz = _mm_mul_ps(fscal,dz11); |
2223 | |
2224 | /* Update vectorial force */ |
2225 | fix1 = _mm_add_ps(fix1,tx); |
2226 | fiy1 = _mm_add_ps(fiy1,ty); |
2227 | fiz1 = _mm_add_ps(fiz1,tz); |
2228 | |
2229 | fjx1 = _mm_add_ps(fjx1,tx); |
2230 | fjy1 = _mm_add_ps(fjy1,ty); |
2231 | fjz1 = _mm_add_ps(fjz1,tz); |
2232 | |
2233 | /************************** |
2234 | * CALCULATE INTERACTIONS * |
2235 | **************************/ |
2236 | |
2237 | r12 = _mm_mul_ps(rsq12,rinv12); |
2238 | r12 = _mm_andnot_ps(dummy_mask,r12); |
2239 | |
2240 | /* EWALD ELECTROSTATICS */ |
2241 | |
2242 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2243 | ewrt = _mm_mul_ps(r12,ewtabscale); |
2244 | ewitab = _mm_cvttps_epi32(ewrt); |
2245 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2246 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2247 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2248 | &ewtabF,&ewtabFn); |
2249 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2250 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
2251 | |
2252 | fscal = felec; |
2253 | |
2254 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2255 | |
2256 | /* Calculate temporary vectorial force */ |
2257 | tx = _mm_mul_ps(fscal,dx12); |
2258 | ty = _mm_mul_ps(fscal,dy12); |
2259 | tz = _mm_mul_ps(fscal,dz12); |
2260 | |
2261 | /* Update vectorial force */ |
2262 | fix1 = _mm_add_ps(fix1,tx); |
2263 | fiy1 = _mm_add_ps(fiy1,ty); |
2264 | fiz1 = _mm_add_ps(fiz1,tz); |
2265 | |
2266 | fjx2 = _mm_add_ps(fjx2,tx); |
2267 | fjy2 = _mm_add_ps(fjy2,ty); |
2268 | fjz2 = _mm_add_ps(fjz2,tz); |
2269 | |
2270 | /************************** |
2271 | * CALCULATE INTERACTIONS * |
2272 | **************************/ |
2273 | |
2274 | r13 = _mm_mul_ps(rsq13,rinv13); |
2275 | r13 = _mm_andnot_ps(dummy_mask,r13); |
2276 | |
2277 | /* EWALD ELECTROSTATICS */ |
2278 | |
2279 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2280 | ewrt = _mm_mul_ps(r13,ewtabscale); |
2281 | ewitab = _mm_cvttps_epi32(ewrt); |
2282 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2283 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2284 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2285 | &ewtabF,&ewtabFn); |
2286 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2287 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
2288 | |
2289 | fscal = felec; |
2290 | |
2291 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2292 | |
2293 | /* Calculate temporary vectorial force */ |
2294 | tx = _mm_mul_ps(fscal,dx13); |
2295 | ty = _mm_mul_ps(fscal,dy13); |
2296 | tz = _mm_mul_ps(fscal,dz13); |
2297 | |
2298 | /* Update vectorial force */ |
2299 | fix1 = _mm_add_ps(fix1,tx); |
2300 | fiy1 = _mm_add_ps(fiy1,ty); |
2301 | fiz1 = _mm_add_ps(fiz1,tz); |
2302 | |
2303 | fjx3 = _mm_add_ps(fjx3,tx); |
2304 | fjy3 = _mm_add_ps(fjy3,ty); |
2305 | fjz3 = _mm_add_ps(fjz3,tz); |
2306 | |
2307 | /************************** |
2308 | * CALCULATE INTERACTIONS * |
2309 | **************************/ |
2310 | |
2311 | r21 = _mm_mul_ps(rsq21,rinv21); |
2312 | r21 = _mm_andnot_ps(dummy_mask,r21); |
2313 | |
2314 | /* EWALD ELECTROSTATICS */ |
2315 | |
2316 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2317 | ewrt = _mm_mul_ps(r21,ewtabscale); |
2318 | ewitab = _mm_cvttps_epi32(ewrt); |
2319 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2320 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2321 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2322 | &ewtabF,&ewtabFn); |
2323 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2324 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
2325 | |
2326 | fscal = felec; |
2327 | |
2328 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2329 | |
2330 | /* Calculate temporary vectorial force */ |
2331 | tx = _mm_mul_ps(fscal,dx21); |
2332 | ty = _mm_mul_ps(fscal,dy21); |
2333 | tz = _mm_mul_ps(fscal,dz21); |
2334 | |
2335 | /* Update vectorial force */ |
2336 | fix2 = _mm_add_ps(fix2,tx); |
2337 | fiy2 = _mm_add_ps(fiy2,ty); |
2338 | fiz2 = _mm_add_ps(fiz2,tz); |
2339 | |
2340 | fjx1 = _mm_add_ps(fjx1,tx); |
2341 | fjy1 = _mm_add_ps(fjy1,ty); |
2342 | fjz1 = _mm_add_ps(fjz1,tz); |
2343 | |
2344 | /************************** |
2345 | * CALCULATE INTERACTIONS * |
2346 | **************************/ |
2347 | |
2348 | r22 = _mm_mul_ps(rsq22,rinv22); |
2349 | r22 = _mm_andnot_ps(dummy_mask,r22); |
2350 | |
2351 | /* EWALD ELECTROSTATICS */ |
2352 | |
2353 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2354 | ewrt = _mm_mul_ps(r22,ewtabscale); |
2355 | ewitab = _mm_cvttps_epi32(ewrt); |
2356 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2357 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2358 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2359 | &ewtabF,&ewtabFn); |
2360 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2361 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
2362 | |
2363 | fscal = felec; |
2364 | |
2365 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2366 | |
2367 | /* Calculate temporary vectorial force */ |
2368 | tx = _mm_mul_ps(fscal,dx22); |
2369 | ty = _mm_mul_ps(fscal,dy22); |
2370 | tz = _mm_mul_ps(fscal,dz22); |
2371 | |
2372 | /* Update vectorial force */ |
2373 | fix2 = _mm_add_ps(fix2,tx); |
2374 | fiy2 = _mm_add_ps(fiy2,ty); |
2375 | fiz2 = _mm_add_ps(fiz2,tz); |
2376 | |
2377 | fjx2 = _mm_add_ps(fjx2,tx); |
2378 | fjy2 = _mm_add_ps(fjy2,ty); |
2379 | fjz2 = _mm_add_ps(fjz2,tz); |
2380 | |
2381 | /************************** |
2382 | * CALCULATE INTERACTIONS * |
2383 | **************************/ |
2384 | |
2385 | r23 = _mm_mul_ps(rsq23,rinv23); |
2386 | r23 = _mm_andnot_ps(dummy_mask,r23); |
2387 | |
2388 | /* EWALD ELECTROSTATICS */ |
2389 | |
2390 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2391 | ewrt = _mm_mul_ps(r23,ewtabscale); |
2392 | ewitab = _mm_cvttps_epi32(ewrt); |
2393 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2394 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2395 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2396 | &ewtabF,&ewtabFn); |
2397 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2398 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
2399 | |
2400 | fscal = felec; |
2401 | |
2402 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2403 | |
2404 | /* Calculate temporary vectorial force */ |
2405 | tx = _mm_mul_ps(fscal,dx23); |
2406 | ty = _mm_mul_ps(fscal,dy23); |
2407 | tz = _mm_mul_ps(fscal,dz23); |
2408 | |
2409 | /* Update vectorial force */ |
2410 | fix2 = _mm_add_ps(fix2,tx); |
2411 | fiy2 = _mm_add_ps(fiy2,ty); |
2412 | fiz2 = _mm_add_ps(fiz2,tz); |
2413 | |
2414 | fjx3 = _mm_add_ps(fjx3,tx); |
2415 | fjy3 = _mm_add_ps(fjy3,ty); |
2416 | fjz3 = _mm_add_ps(fjz3,tz); |
2417 | |
2418 | /************************** |
2419 | * CALCULATE INTERACTIONS * |
2420 | **************************/ |
2421 | |
2422 | r31 = _mm_mul_ps(rsq31,rinv31); |
2423 | r31 = _mm_andnot_ps(dummy_mask,r31); |
2424 | |
2425 | /* EWALD ELECTROSTATICS */ |
2426 | |
2427 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2428 | ewrt = _mm_mul_ps(r31,ewtabscale); |
2429 | ewitab = _mm_cvttps_epi32(ewrt); |
2430 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2431 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2432 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2433 | &ewtabF,&ewtabFn); |
2434 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2435 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
2436 | |
2437 | fscal = felec; |
2438 | |
2439 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2440 | |
2441 | /* Calculate temporary vectorial force */ |
2442 | tx = _mm_mul_ps(fscal,dx31); |
2443 | ty = _mm_mul_ps(fscal,dy31); |
2444 | tz = _mm_mul_ps(fscal,dz31); |
2445 | |
2446 | /* Update vectorial force */ |
2447 | fix3 = _mm_add_ps(fix3,tx); |
2448 | fiy3 = _mm_add_ps(fiy3,ty); |
2449 | fiz3 = _mm_add_ps(fiz3,tz); |
2450 | |
2451 | fjx1 = _mm_add_ps(fjx1,tx); |
2452 | fjy1 = _mm_add_ps(fjy1,ty); |
2453 | fjz1 = _mm_add_ps(fjz1,tz); |
2454 | |
2455 | /************************** |
2456 | * CALCULATE INTERACTIONS * |
2457 | **************************/ |
2458 | |
2459 | r32 = _mm_mul_ps(rsq32,rinv32); |
2460 | r32 = _mm_andnot_ps(dummy_mask,r32); |
2461 | |
2462 | /* EWALD ELECTROSTATICS */ |
2463 | |
2464 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2465 | ewrt = _mm_mul_ps(r32,ewtabscale); |
2466 | ewitab = _mm_cvttps_epi32(ewrt); |
2467 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2468 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2469 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2470 | &ewtabF,&ewtabFn); |
2471 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2472 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
2473 | |
2474 | fscal = felec; |
2475 | |
2476 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2477 | |
2478 | /* Calculate temporary vectorial force */ |
2479 | tx = _mm_mul_ps(fscal,dx32); |
2480 | ty = _mm_mul_ps(fscal,dy32); |
2481 | tz = _mm_mul_ps(fscal,dz32); |
2482 | |
2483 | /* Update vectorial force */ |
2484 | fix3 = _mm_add_ps(fix3,tx); |
2485 | fiy3 = _mm_add_ps(fiy3,ty); |
2486 | fiz3 = _mm_add_ps(fiz3,tz); |
2487 | |
2488 | fjx2 = _mm_add_ps(fjx2,tx); |
2489 | fjy2 = _mm_add_ps(fjy2,ty); |
2490 | fjz2 = _mm_add_ps(fjz2,tz); |
2491 | |
2492 | /************************** |
2493 | * CALCULATE INTERACTIONS * |
2494 | **************************/ |
2495 | |
2496 | r33 = _mm_mul_ps(rsq33,rinv33); |
2497 | r33 = _mm_andnot_ps(dummy_mask,r33); |
2498 | |
2499 | /* EWALD ELECTROSTATICS */ |
2500 | |
2501 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2502 | ewrt = _mm_mul_ps(r33,ewtabscale); |
2503 | ewitab = _mm_cvttps_epi32(ewrt); |
2504 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2505 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2506 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2507 | &ewtabF,&ewtabFn); |
2508 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2509 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
2510 | |
2511 | fscal = felec; |
2512 | |
2513 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2514 | |
2515 | /* Calculate temporary vectorial force */ |
2516 | tx = _mm_mul_ps(fscal,dx33); |
2517 | ty = _mm_mul_ps(fscal,dy33); |
2518 | tz = _mm_mul_ps(fscal,dz33); |
2519 | |
2520 | /* Update vectorial force */ |
2521 | fix3 = _mm_add_ps(fix3,tx); |
2522 | fiy3 = _mm_add_ps(fiy3,ty); |
2523 | fiz3 = _mm_add_ps(fiz3,tz); |
2524 | |
2525 | fjx3 = _mm_add_ps(fjx3,tx); |
2526 | fjy3 = _mm_add_ps(fjy3,ty); |
2527 | fjz3 = _mm_add_ps(fjz3,tz); |
2528 | |
2529 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2530 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2531 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2532 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2533 | |
2534 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2535 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
2536 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
2537 | |
2538 | /* Inner loop uses 385 flops */ |
2539 | } |
2540 | |
2541 | /* End of innermost loop */ |
2542 | |
2543 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
2544 | f+i_coord_offset,fshift+i_shift_offset); |
2545 | |
2546 | /* Increment number of inner iterations */ |
2547 | inneriter += j_index_end - j_index_start; |
2548 | |
2549 | /* Outer loop uses 24 flops */ |
2550 | } |
2551 | |
2552 | /* Increment number of outer iterations */ |
2553 | outeriter += nri; |
2554 | |
2555 | /* Update outer/inner flops */ |
2556 | |
2557 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*385)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*24 + inneriter *385; |
2558 | } |