File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_sse4_1_single.c |
Location: | line 120, column 22 |
Description: | Value stored to 'one' 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_ElecCSTab_VdwLJ_GeomW3W3_VF_sse4_1_single |
54 | * Electrostatics interaction: CubicSplineTable |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water3-Water3 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
94 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
95 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
96 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
97 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
98 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
99 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
100 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
101 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
102 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
103 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
104 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
105 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
106 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
107 | real *charge; |
108 | int nvdwtype; |
109 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
110 | int *vdwtype; |
111 | real *vdwparam; |
112 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
113 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
114 | __m128i vfitab; |
115 | __m128i ifour = _mm_set1_epi32(4); |
116 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
117 | real *vftab; |
118 | __m128 dummy_mask,cutoff_mask; |
119 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
120 | __m128 one = _mm_set1_ps(1.0); |
Value stored to 'one' during its initialization is never read | |
121 | __m128 two = _mm_set1_ps(2.0); |
122 | x = xx[0]; |
123 | f = ff[0]; |
124 | |
125 | nri = nlist->nri; |
126 | iinr = nlist->iinr; |
127 | jindex = nlist->jindex; |
128 | jjnr = nlist->jjnr; |
129 | shiftidx = nlist->shift; |
130 | gid = nlist->gid; |
131 | shiftvec = fr->shift_vec[0]; |
132 | fshift = fr->fshift[0]; |
133 | facel = _mm_set1_ps(fr->epsfac); |
134 | charge = mdatoms->chargeA; |
135 | nvdwtype = fr->ntype; |
136 | vdwparam = fr->nbfp; |
137 | vdwtype = mdatoms->typeA; |
138 | |
139 | vftab = kernel_data->table_elec->data; |
140 | vftabscale = _mm_set1_ps(kernel_data->table_elec->scale); |
141 | |
142 | /* Setup water-specific parameters */ |
143 | inr = nlist->iinr[0]; |
144 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
145 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
146 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
147 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
148 | |
149 | jq0 = _mm_set1_ps(charge[inr+0]); |
150 | jq1 = _mm_set1_ps(charge[inr+1]); |
151 | jq2 = _mm_set1_ps(charge[inr+2]); |
152 | vdwjidx0A = 2*vdwtype[inr+0]; |
153 | qq00 = _mm_mul_ps(iq0,jq0); |
154 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
155 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
156 | qq01 = _mm_mul_ps(iq0,jq1); |
157 | qq02 = _mm_mul_ps(iq0,jq2); |
158 | qq10 = _mm_mul_ps(iq1,jq0); |
159 | qq11 = _mm_mul_ps(iq1,jq1); |
160 | qq12 = _mm_mul_ps(iq1,jq2); |
161 | qq20 = _mm_mul_ps(iq2,jq0); |
162 | qq21 = _mm_mul_ps(iq2,jq1); |
163 | qq22 = _mm_mul_ps(iq2,jq2); |
164 | |
165 | /* Avoid stupid compiler warnings */ |
166 | jnrA = jnrB = jnrC = jnrD = 0; |
167 | j_coord_offsetA = 0; |
168 | j_coord_offsetB = 0; |
169 | j_coord_offsetC = 0; |
170 | j_coord_offsetD = 0; |
171 | |
172 | outeriter = 0; |
173 | inneriter = 0; |
174 | |
175 | for(iidx=0;iidx<4*DIM3;iidx++) |
176 | { |
177 | scratch[iidx] = 0.0; |
178 | } |
179 | |
180 | /* Start outer loop over neighborlists */ |
181 | for(iidx=0; iidx<nri; iidx++) |
182 | { |
183 | /* Load shift vector for this list */ |
184 | i_shift_offset = DIM3*shiftidx[iidx]; |
185 | |
186 | /* Load limits for loop over neighbors */ |
187 | j_index_start = jindex[iidx]; |
188 | j_index_end = jindex[iidx+1]; |
189 | |
190 | /* Get outer coordinate index */ |
191 | inr = iinr[iidx]; |
192 | i_coord_offset = DIM3*inr; |
193 | |
194 | /* Load i particle coords and add shift vector */ |
195 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
196 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
197 | |
198 | fix0 = _mm_setzero_ps(); |
199 | fiy0 = _mm_setzero_ps(); |
200 | fiz0 = _mm_setzero_ps(); |
201 | fix1 = _mm_setzero_ps(); |
202 | fiy1 = _mm_setzero_ps(); |
203 | fiz1 = _mm_setzero_ps(); |
204 | fix2 = _mm_setzero_ps(); |
205 | fiy2 = _mm_setzero_ps(); |
206 | fiz2 = _mm_setzero_ps(); |
207 | |
208 | /* Reset potential sums */ |
209 | velecsum = _mm_setzero_ps(); |
210 | vvdwsum = _mm_setzero_ps(); |
211 | |
212 | /* Start inner kernel loop */ |
213 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
214 | { |
215 | |
216 | /* Get j neighbor index, and coordinate index */ |
217 | jnrA = jjnr[jidx]; |
218 | jnrB = jjnr[jidx+1]; |
219 | jnrC = jjnr[jidx+2]; |
220 | jnrD = jjnr[jidx+3]; |
221 | j_coord_offsetA = DIM3*jnrA; |
222 | j_coord_offsetB = DIM3*jnrB; |
223 | j_coord_offsetC = DIM3*jnrC; |
224 | j_coord_offsetD = DIM3*jnrD; |
225 | |
226 | /* load j atom coordinates */ |
227 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
228 | x+j_coord_offsetC,x+j_coord_offsetD, |
229 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
230 | |
231 | /* Calculate displacement vector */ |
232 | dx00 = _mm_sub_ps(ix0,jx0); |
233 | dy00 = _mm_sub_ps(iy0,jy0); |
234 | dz00 = _mm_sub_ps(iz0,jz0); |
235 | dx01 = _mm_sub_ps(ix0,jx1); |
236 | dy01 = _mm_sub_ps(iy0,jy1); |
237 | dz01 = _mm_sub_ps(iz0,jz1); |
238 | dx02 = _mm_sub_ps(ix0,jx2); |
239 | dy02 = _mm_sub_ps(iy0,jy2); |
240 | dz02 = _mm_sub_ps(iz0,jz2); |
241 | dx10 = _mm_sub_ps(ix1,jx0); |
242 | dy10 = _mm_sub_ps(iy1,jy0); |
243 | dz10 = _mm_sub_ps(iz1,jz0); |
244 | dx11 = _mm_sub_ps(ix1,jx1); |
245 | dy11 = _mm_sub_ps(iy1,jy1); |
246 | dz11 = _mm_sub_ps(iz1,jz1); |
247 | dx12 = _mm_sub_ps(ix1,jx2); |
248 | dy12 = _mm_sub_ps(iy1,jy2); |
249 | dz12 = _mm_sub_ps(iz1,jz2); |
250 | dx20 = _mm_sub_ps(ix2,jx0); |
251 | dy20 = _mm_sub_ps(iy2,jy0); |
252 | dz20 = _mm_sub_ps(iz2,jz0); |
253 | dx21 = _mm_sub_ps(ix2,jx1); |
254 | dy21 = _mm_sub_ps(iy2,jy1); |
255 | dz21 = _mm_sub_ps(iz2,jz1); |
256 | dx22 = _mm_sub_ps(ix2,jx2); |
257 | dy22 = _mm_sub_ps(iy2,jy2); |
258 | dz22 = _mm_sub_ps(iz2,jz2); |
259 | |
260 | /* Calculate squared distance and things based on it */ |
261 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
262 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
263 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
264 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
265 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
266 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
267 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
268 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
269 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
270 | |
271 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
272 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
273 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
274 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
275 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
276 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
277 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
278 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
279 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
280 | |
281 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
282 | |
283 | fjx0 = _mm_setzero_ps(); |
284 | fjy0 = _mm_setzero_ps(); |
285 | fjz0 = _mm_setzero_ps(); |
286 | fjx1 = _mm_setzero_ps(); |
287 | fjy1 = _mm_setzero_ps(); |
288 | fjz1 = _mm_setzero_ps(); |
289 | fjx2 = _mm_setzero_ps(); |
290 | fjy2 = _mm_setzero_ps(); |
291 | fjz2 = _mm_setzero_ps(); |
292 | |
293 | /************************** |
294 | * CALCULATE INTERACTIONS * |
295 | **************************/ |
296 | |
297 | r00 = _mm_mul_ps(rsq00,rinv00); |
298 | |
299 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
300 | rt = _mm_mul_ps(r00,vftabscale); |
301 | vfitab = _mm_cvttps_epi32(rt); |
302 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
303 | vfitab = _mm_slli_epi32(vfitab,2); |
304 | |
305 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
306 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
307 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
308 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
309 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
310 | _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); |
311 | Heps = _mm_mul_ps(vfeps,H); |
312 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
313 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
314 | velec = _mm_mul_ps(qq00,VV); |
315 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
316 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
317 | |
318 | /* LENNARD-JONES DISPERSION/REPULSION */ |
319 | |
320 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
321 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
322 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
323 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
324 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
325 | |
326 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
327 | velecsum = _mm_add_ps(velecsum,velec); |
328 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
329 | |
330 | fscal = _mm_add_ps(felec,fvdw); |
331 | |
332 | /* Calculate temporary vectorial force */ |
333 | tx = _mm_mul_ps(fscal,dx00); |
334 | ty = _mm_mul_ps(fscal,dy00); |
335 | tz = _mm_mul_ps(fscal,dz00); |
336 | |
337 | /* Update vectorial force */ |
338 | fix0 = _mm_add_ps(fix0,tx); |
339 | fiy0 = _mm_add_ps(fiy0,ty); |
340 | fiz0 = _mm_add_ps(fiz0,tz); |
341 | |
342 | fjx0 = _mm_add_ps(fjx0,tx); |
343 | fjy0 = _mm_add_ps(fjy0,ty); |
344 | fjz0 = _mm_add_ps(fjz0,tz); |
345 | |
346 | /************************** |
347 | * CALCULATE INTERACTIONS * |
348 | **************************/ |
349 | |
350 | r01 = _mm_mul_ps(rsq01,rinv01); |
351 | |
352 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
353 | rt = _mm_mul_ps(r01,vftabscale); |
354 | vfitab = _mm_cvttps_epi32(rt); |
355 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
356 | vfitab = _mm_slli_epi32(vfitab,2); |
357 | |
358 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
359 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
360 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
361 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
362 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
363 | _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); |
364 | Heps = _mm_mul_ps(vfeps,H); |
365 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
366 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
367 | velec = _mm_mul_ps(qq01,VV); |
368 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
369 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01))); |
370 | |
371 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
372 | velecsum = _mm_add_ps(velecsum,velec); |
373 | |
374 | fscal = felec; |
375 | |
376 | /* Calculate temporary vectorial force */ |
377 | tx = _mm_mul_ps(fscal,dx01); |
378 | ty = _mm_mul_ps(fscal,dy01); |
379 | tz = _mm_mul_ps(fscal,dz01); |
380 | |
381 | /* Update vectorial force */ |
382 | fix0 = _mm_add_ps(fix0,tx); |
383 | fiy0 = _mm_add_ps(fiy0,ty); |
384 | fiz0 = _mm_add_ps(fiz0,tz); |
385 | |
386 | fjx1 = _mm_add_ps(fjx1,tx); |
387 | fjy1 = _mm_add_ps(fjy1,ty); |
388 | fjz1 = _mm_add_ps(fjz1,tz); |
389 | |
390 | /************************** |
391 | * CALCULATE INTERACTIONS * |
392 | **************************/ |
393 | |
394 | r02 = _mm_mul_ps(rsq02,rinv02); |
395 | |
396 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
397 | rt = _mm_mul_ps(r02,vftabscale); |
398 | vfitab = _mm_cvttps_epi32(rt); |
399 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
400 | vfitab = _mm_slli_epi32(vfitab,2); |
401 | |
402 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
403 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
404 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
405 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
406 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
407 | _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); |
408 | Heps = _mm_mul_ps(vfeps,H); |
409 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
410 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
411 | velec = _mm_mul_ps(qq02,VV); |
412 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
413 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02))); |
414 | |
415 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
416 | velecsum = _mm_add_ps(velecsum,velec); |
417 | |
418 | fscal = felec; |
419 | |
420 | /* Calculate temporary vectorial force */ |
421 | tx = _mm_mul_ps(fscal,dx02); |
422 | ty = _mm_mul_ps(fscal,dy02); |
423 | tz = _mm_mul_ps(fscal,dz02); |
424 | |
425 | /* Update vectorial force */ |
426 | fix0 = _mm_add_ps(fix0,tx); |
427 | fiy0 = _mm_add_ps(fiy0,ty); |
428 | fiz0 = _mm_add_ps(fiz0,tz); |
429 | |
430 | fjx2 = _mm_add_ps(fjx2,tx); |
431 | fjy2 = _mm_add_ps(fjy2,ty); |
432 | fjz2 = _mm_add_ps(fjz2,tz); |
433 | |
434 | /************************** |
435 | * CALCULATE INTERACTIONS * |
436 | **************************/ |
437 | |
438 | r10 = _mm_mul_ps(rsq10,rinv10); |
439 | |
440 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
441 | rt = _mm_mul_ps(r10,vftabscale); |
442 | vfitab = _mm_cvttps_epi32(rt); |
443 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
444 | vfitab = _mm_slli_epi32(vfitab,2); |
445 | |
446 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
447 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
448 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
449 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
450 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
451 | _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); |
452 | Heps = _mm_mul_ps(vfeps,H); |
453 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
454 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
455 | velec = _mm_mul_ps(qq10,VV); |
456 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
457 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
458 | |
459 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
460 | velecsum = _mm_add_ps(velecsum,velec); |
461 | |
462 | fscal = felec; |
463 | |
464 | /* Calculate temporary vectorial force */ |
465 | tx = _mm_mul_ps(fscal,dx10); |
466 | ty = _mm_mul_ps(fscal,dy10); |
467 | tz = _mm_mul_ps(fscal,dz10); |
468 | |
469 | /* Update vectorial force */ |
470 | fix1 = _mm_add_ps(fix1,tx); |
471 | fiy1 = _mm_add_ps(fiy1,ty); |
472 | fiz1 = _mm_add_ps(fiz1,tz); |
473 | |
474 | fjx0 = _mm_add_ps(fjx0,tx); |
475 | fjy0 = _mm_add_ps(fjy0,ty); |
476 | fjz0 = _mm_add_ps(fjz0,tz); |
477 | |
478 | /************************** |
479 | * CALCULATE INTERACTIONS * |
480 | **************************/ |
481 | |
482 | r11 = _mm_mul_ps(rsq11,rinv11); |
483 | |
484 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
485 | rt = _mm_mul_ps(r11,vftabscale); |
486 | vfitab = _mm_cvttps_epi32(rt); |
487 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
488 | vfitab = _mm_slli_epi32(vfitab,2); |
489 | |
490 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
491 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
492 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
493 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
494 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
495 | _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); |
496 | Heps = _mm_mul_ps(vfeps,H); |
497 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
498 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
499 | velec = _mm_mul_ps(qq11,VV); |
500 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
501 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11))); |
502 | |
503 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
504 | velecsum = _mm_add_ps(velecsum,velec); |
505 | |
506 | fscal = felec; |
507 | |
508 | /* Calculate temporary vectorial force */ |
509 | tx = _mm_mul_ps(fscal,dx11); |
510 | ty = _mm_mul_ps(fscal,dy11); |
511 | tz = _mm_mul_ps(fscal,dz11); |
512 | |
513 | /* Update vectorial force */ |
514 | fix1 = _mm_add_ps(fix1,tx); |
515 | fiy1 = _mm_add_ps(fiy1,ty); |
516 | fiz1 = _mm_add_ps(fiz1,tz); |
517 | |
518 | fjx1 = _mm_add_ps(fjx1,tx); |
519 | fjy1 = _mm_add_ps(fjy1,ty); |
520 | fjz1 = _mm_add_ps(fjz1,tz); |
521 | |
522 | /************************** |
523 | * CALCULATE INTERACTIONS * |
524 | **************************/ |
525 | |
526 | r12 = _mm_mul_ps(rsq12,rinv12); |
527 | |
528 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
529 | rt = _mm_mul_ps(r12,vftabscale); |
530 | vfitab = _mm_cvttps_epi32(rt); |
531 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
532 | vfitab = _mm_slli_epi32(vfitab,2); |
533 | |
534 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
535 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
536 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
537 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
538 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
539 | _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); |
540 | Heps = _mm_mul_ps(vfeps,H); |
541 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
542 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
543 | velec = _mm_mul_ps(qq12,VV); |
544 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
545 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12))); |
546 | |
547 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
548 | velecsum = _mm_add_ps(velecsum,velec); |
549 | |
550 | fscal = felec; |
551 | |
552 | /* Calculate temporary vectorial force */ |
553 | tx = _mm_mul_ps(fscal,dx12); |
554 | ty = _mm_mul_ps(fscal,dy12); |
555 | tz = _mm_mul_ps(fscal,dz12); |
556 | |
557 | /* Update vectorial force */ |
558 | fix1 = _mm_add_ps(fix1,tx); |
559 | fiy1 = _mm_add_ps(fiy1,ty); |
560 | fiz1 = _mm_add_ps(fiz1,tz); |
561 | |
562 | fjx2 = _mm_add_ps(fjx2,tx); |
563 | fjy2 = _mm_add_ps(fjy2,ty); |
564 | fjz2 = _mm_add_ps(fjz2,tz); |
565 | |
566 | /************************** |
567 | * CALCULATE INTERACTIONS * |
568 | **************************/ |
569 | |
570 | r20 = _mm_mul_ps(rsq20,rinv20); |
571 | |
572 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
573 | rt = _mm_mul_ps(r20,vftabscale); |
574 | vfitab = _mm_cvttps_epi32(rt); |
575 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
576 | vfitab = _mm_slli_epi32(vfitab,2); |
577 | |
578 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
579 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
580 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
581 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
582 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
583 | _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); |
584 | Heps = _mm_mul_ps(vfeps,H); |
585 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
586 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
587 | velec = _mm_mul_ps(qq20,VV); |
588 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
589 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
590 | |
591 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
592 | velecsum = _mm_add_ps(velecsum,velec); |
593 | |
594 | fscal = felec; |
595 | |
596 | /* Calculate temporary vectorial force */ |
597 | tx = _mm_mul_ps(fscal,dx20); |
598 | ty = _mm_mul_ps(fscal,dy20); |
599 | tz = _mm_mul_ps(fscal,dz20); |
600 | |
601 | /* Update vectorial force */ |
602 | fix2 = _mm_add_ps(fix2,tx); |
603 | fiy2 = _mm_add_ps(fiy2,ty); |
604 | fiz2 = _mm_add_ps(fiz2,tz); |
605 | |
606 | fjx0 = _mm_add_ps(fjx0,tx); |
607 | fjy0 = _mm_add_ps(fjy0,ty); |
608 | fjz0 = _mm_add_ps(fjz0,tz); |
609 | |
610 | /************************** |
611 | * CALCULATE INTERACTIONS * |
612 | **************************/ |
613 | |
614 | r21 = _mm_mul_ps(rsq21,rinv21); |
615 | |
616 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
617 | rt = _mm_mul_ps(r21,vftabscale); |
618 | vfitab = _mm_cvttps_epi32(rt); |
619 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
620 | vfitab = _mm_slli_epi32(vfitab,2); |
621 | |
622 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
623 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
624 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
625 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
626 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
627 | _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); |
628 | Heps = _mm_mul_ps(vfeps,H); |
629 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
630 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
631 | velec = _mm_mul_ps(qq21,VV); |
632 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
633 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21))); |
634 | |
635 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
636 | velecsum = _mm_add_ps(velecsum,velec); |
637 | |
638 | fscal = felec; |
639 | |
640 | /* Calculate temporary vectorial force */ |
641 | tx = _mm_mul_ps(fscal,dx21); |
642 | ty = _mm_mul_ps(fscal,dy21); |
643 | tz = _mm_mul_ps(fscal,dz21); |
644 | |
645 | /* Update vectorial force */ |
646 | fix2 = _mm_add_ps(fix2,tx); |
647 | fiy2 = _mm_add_ps(fiy2,ty); |
648 | fiz2 = _mm_add_ps(fiz2,tz); |
649 | |
650 | fjx1 = _mm_add_ps(fjx1,tx); |
651 | fjy1 = _mm_add_ps(fjy1,ty); |
652 | fjz1 = _mm_add_ps(fjz1,tz); |
653 | |
654 | /************************** |
655 | * CALCULATE INTERACTIONS * |
656 | **************************/ |
657 | |
658 | r22 = _mm_mul_ps(rsq22,rinv22); |
659 | |
660 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
661 | rt = _mm_mul_ps(r22,vftabscale); |
662 | vfitab = _mm_cvttps_epi32(rt); |
663 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
664 | vfitab = _mm_slli_epi32(vfitab,2); |
665 | |
666 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
667 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
668 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
669 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
670 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
671 | _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); |
672 | Heps = _mm_mul_ps(vfeps,H); |
673 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
674 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
675 | velec = _mm_mul_ps(qq22,VV); |
676 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
677 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22))); |
678 | |
679 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
680 | velecsum = _mm_add_ps(velecsum,velec); |
681 | |
682 | fscal = felec; |
683 | |
684 | /* Calculate temporary vectorial force */ |
685 | tx = _mm_mul_ps(fscal,dx22); |
686 | ty = _mm_mul_ps(fscal,dy22); |
687 | tz = _mm_mul_ps(fscal,dz22); |
688 | |
689 | /* Update vectorial force */ |
690 | fix2 = _mm_add_ps(fix2,tx); |
691 | fiy2 = _mm_add_ps(fiy2,ty); |
692 | fiz2 = _mm_add_ps(fiz2,tz); |
693 | |
694 | fjx2 = _mm_add_ps(fjx2,tx); |
695 | fjy2 = _mm_add_ps(fjy2,ty); |
696 | fjz2 = _mm_add_ps(fjz2,tz); |
697 | |
698 | fjptrA = f+j_coord_offsetA; |
699 | fjptrB = f+j_coord_offsetB; |
700 | fjptrC = f+j_coord_offsetC; |
701 | fjptrD = f+j_coord_offsetD; |
702 | |
703 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
704 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
705 | |
706 | /* Inner loop uses 400 flops */ |
707 | } |
708 | |
709 | if(jidx<j_index_end) |
710 | { |
711 | |
712 | /* Get j neighbor index, and coordinate index */ |
713 | jnrlistA = jjnr[jidx]; |
714 | jnrlistB = jjnr[jidx+1]; |
715 | jnrlistC = jjnr[jidx+2]; |
716 | jnrlistD = jjnr[jidx+3]; |
717 | /* Sign of each element will be negative for non-real atoms. |
718 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
719 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
720 | */ |
721 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
722 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
723 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
724 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
725 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
726 | j_coord_offsetA = DIM3*jnrA; |
727 | j_coord_offsetB = DIM3*jnrB; |
728 | j_coord_offsetC = DIM3*jnrC; |
729 | j_coord_offsetD = DIM3*jnrD; |
730 | |
731 | /* load j atom coordinates */ |
732 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
733 | x+j_coord_offsetC,x+j_coord_offsetD, |
734 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
735 | |
736 | /* Calculate displacement vector */ |
737 | dx00 = _mm_sub_ps(ix0,jx0); |
738 | dy00 = _mm_sub_ps(iy0,jy0); |
739 | dz00 = _mm_sub_ps(iz0,jz0); |
740 | dx01 = _mm_sub_ps(ix0,jx1); |
741 | dy01 = _mm_sub_ps(iy0,jy1); |
742 | dz01 = _mm_sub_ps(iz0,jz1); |
743 | dx02 = _mm_sub_ps(ix0,jx2); |
744 | dy02 = _mm_sub_ps(iy0,jy2); |
745 | dz02 = _mm_sub_ps(iz0,jz2); |
746 | dx10 = _mm_sub_ps(ix1,jx0); |
747 | dy10 = _mm_sub_ps(iy1,jy0); |
748 | dz10 = _mm_sub_ps(iz1,jz0); |
749 | dx11 = _mm_sub_ps(ix1,jx1); |
750 | dy11 = _mm_sub_ps(iy1,jy1); |
751 | dz11 = _mm_sub_ps(iz1,jz1); |
752 | dx12 = _mm_sub_ps(ix1,jx2); |
753 | dy12 = _mm_sub_ps(iy1,jy2); |
754 | dz12 = _mm_sub_ps(iz1,jz2); |
755 | dx20 = _mm_sub_ps(ix2,jx0); |
756 | dy20 = _mm_sub_ps(iy2,jy0); |
757 | dz20 = _mm_sub_ps(iz2,jz0); |
758 | dx21 = _mm_sub_ps(ix2,jx1); |
759 | dy21 = _mm_sub_ps(iy2,jy1); |
760 | dz21 = _mm_sub_ps(iz2,jz1); |
761 | dx22 = _mm_sub_ps(ix2,jx2); |
762 | dy22 = _mm_sub_ps(iy2,jy2); |
763 | dz22 = _mm_sub_ps(iz2,jz2); |
764 | |
765 | /* Calculate squared distance and things based on it */ |
766 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
767 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
768 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
769 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
770 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
771 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
772 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
773 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
774 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
775 | |
776 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
777 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
778 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
779 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
780 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
781 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
782 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
783 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
784 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
785 | |
786 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
787 | |
788 | fjx0 = _mm_setzero_ps(); |
789 | fjy0 = _mm_setzero_ps(); |
790 | fjz0 = _mm_setzero_ps(); |
791 | fjx1 = _mm_setzero_ps(); |
792 | fjy1 = _mm_setzero_ps(); |
793 | fjz1 = _mm_setzero_ps(); |
794 | fjx2 = _mm_setzero_ps(); |
795 | fjy2 = _mm_setzero_ps(); |
796 | fjz2 = _mm_setzero_ps(); |
797 | |
798 | /************************** |
799 | * CALCULATE INTERACTIONS * |
800 | **************************/ |
801 | |
802 | r00 = _mm_mul_ps(rsq00,rinv00); |
803 | r00 = _mm_andnot_ps(dummy_mask,r00); |
804 | |
805 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
806 | rt = _mm_mul_ps(r00,vftabscale); |
807 | vfitab = _mm_cvttps_epi32(rt); |
808 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
809 | vfitab = _mm_slli_epi32(vfitab,2); |
810 | |
811 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
812 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
813 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
814 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
815 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
816 | _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); |
817 | Heps = _mm_mul_ps(vfeps,H); |
818 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
819 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
820 | velec = _mm_mul_ps(qq00,VV); |
821 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
822 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
823 | |
824 | /* LENNARD-JONES DISPERSION/REPULSION */ |
825 | |
826 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
827 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
828 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
829 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
830 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
831 | |
832 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
833 | velec = _mm_andnot_ps(dummy_mask,velec); |
834 | velecsum = _mm_add_ps(velecsum,velec); |
835 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
836 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
837 | |
838 | fscal = _mm_add_ps(felec,fvdw); |
839 | |
840 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
841 | |
842 | /* Calculate temporary vectorial force */ |
843 | tx = _mm_mul_ps(fscal,dx00); |
844 | ty = _mm_mul_ps(fscal,dy00); |
845 | tz = _mm_mul_ps(fscal,dz00); |
846 | |
847 | /* Update vectorial force */ |
848 | fix0 = _mm_add_ps(fix0,tx); |
849 | fiy0 = _mm_add_ps(fiy0,ty); |
850 | fiz0 = _mm_add_ps(fiz0,tz); |
851 | |
852 | fjx0 = _mm_add_ps(fjx0,tx); |
853 | fjy0 = _mm_add_ps(fjy0,ty); |
854 | fjz0 = _mm_add_ps(fjz0,tz); |
855 | |
856 | /************************** |
857 | * CALCULATE INTERACTIONS * |
858 | **************************/ |
859 | |
860 | r01 = _mm_mul_ps(rsq01,rinv01); |
861 | r01 = _mm_andnot_ps(dummy_mask,r01); |
862 | |
863 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
864 | rt = _mm_mul_ps(r01,vftabscale); |
865 | vfitab = _mm_cvttps_epi32(rt); |
866 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
867 | vfitab = _mm_slli_epi32(vfitab,2); |
868 | |
869 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
870 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
871 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
872 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
873 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
874 | _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); |
875 | Heps = _mm_mul_ps(vfeps,H); |
876 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
877 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
878 | velec = _mm_mul_ps(qq01,VV); |
879 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
880 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01))); |
881 | |
882 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
883 | velec = _mm_andnot_ps(dummy_mask,velec); |
884 | velecsum = _mm_add_ps(velecsum,velec); |
885 | |
886 | fscal = felec; |
887 | |
888 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
889 | |
890 | /* Calculate temporary vectorial force */ |
891 | tx = _mm_mul_ps(fscal,dx01); |
892 | ty = _mm_mul_ps(fscal,dy01); |
893 | tz = _mm_mul_ps(fscal,dz01); |
894 | |
895 | /* Update vectorial force */ |
896 | fix0 = _mm_add_ps(fix0,tx); |
897 | fiy0 = _mm_add_ps(fiy0,ty); |
898 | fiz0 = _mm_add_ps(fiz0,tz); |
899 | |
900 | fjx1 = _mm_add_ps(fjx1,tx); |
901 | fjy1 = _mm_add_ps(fjy1,ty); |
902 | fjz1 = _mm_add_ps(fjz1,tz); |
903 | |
904 | /************************** |
905 | * CALCULATE INTERACTIONS * |
906 | **************************/ |
907 | |
908 | r02 = _mm_mul_ps(rsq02,rinv02); |
909 | r02 = _mm_andnot_ps(dummy_mask,r02); |
910 | |
911 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
912 | rt = _mm_mul_ps(r02,vftabscale); |
913 | vfitab = _mm_cvttps_epi32(rt); |
914 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
915 | vfitab = _mm_slli_epi32(vfitab,2); |
916 | |
917 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
918 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
919 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
920 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
921 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
922 | _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); |
923 | Heps = _mm_mul_ps(vfeps,H); |
924 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
925 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
926 | velec = _mm_mul_ps(qq02,VV); |
927 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
928 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02))); |
929 | |
930 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
931 | velec = _mm_andnot_ps(dummy_mask,velec); |
932 | velecsum = _mm_add_ps(velecsum,velec); |
933 | |
934 | fscal = felec; |
935 | |
936 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
937 | |
938 | /* Calculate temporary vectorial force */ |
939 | tx = _mm_mul_ps(fscal,dx02); |
940 | ty = _mm_mul_ps(fscal,dy02); |
941 | tz = _mm_mul_ps(fscal,dz02); |
942 | |
943 | /* Update vectorial force */ |
944 | fix0 = _mm_add_ps(fix0,tx); |
945 | fiy0 = _mm_add_ps(fiy0,ty); |
946 | fiz0 = _mm_add_ps(fiz0,tz); |
947 | |
948 | fjx2 = _mm_add_ps(fjx2,tx); |
949 | fjy2 = _mm_add_ps(fjy2,ty); |
950 | fjz2 = _mm_add_ps(fjz2,tz); |
951 | |
952 | /************************** |
953 | * CALCULATE INTERACTIONS * |
954 | **************************/ |
955 | |
956 | r10 = _mm_mul_ps(rsq10,rinv10); |
957 | r10 = _mm_andnot_ps(dummy_mask,r10); |
958 | |
959 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
960 | rt = _mm_mul_ps(r10,vftabscale); |
961 | vfitab = _mm_cvttps_epi32(rt); |
962 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
963 | vfitab = _mm_slli_epi32(vfitab,2); |
964 | |
965 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
966 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
967 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
968 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
969 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
970 | _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); |
971 | Heps = _mm_mul_ps(vfeps,H); |
972 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
973 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
974 | velec = _mm_mul_ps(qq10,VV); |
975 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
976 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
977 | |
978 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
979 | velec = _mm_andnot_ps(dummy_mask,velec); |
980 | velecsum = _mm_add_ps(velecsum,velec); |
981 | |
982 | fscal = felec; |
983 | |
984 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
985 | |
986 | /* Calculate temporary vectorial force */ |
987 | tx = _mm_mul_ps(fscal,dx10); |
988 | ty = _mm_mul_ps(fscal,dy10); |
989 | tz = _mm_mul_ps(fscal,dz10); |
990 | |
991 | /* Update vectorial force */ |
992 | fix1 = _mm_add_ps(fix1,tx); |
993 | fiy1 = _mm_add_ps(fiy1,ty); |
994 | fiz1 = _mm_add_ps(fiz1,tz); |
995 | |
996 | fjx0 = _mm_add_ps(fjx0,tx); |
997 | fjy0 = _mm_add_ps(fjy0,ty); |
998 | fjz0 = _mm_add_ps(fjz0,tz); |
999 | |
1000 | /************************** |
1001 | * CALCULATE INTERACTIONS * |
1002 | **************************/ |
1003 | |
1004 | r11 = _mm_mul_ps(rsq11,rinv11); |
1005 | r11 = _mm_andnot_ps(dummy_mask,r11); |
1006 | |
1007 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1008 | rt = _mm_mul_ps(r11,vftabscale); |
1009 | vfitab = _mm_cvttps_epi32(rt); |
1010 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1011 | vfitab = _mm_slli_epi32(vfitab,2); |
1012 | |
1013 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1014 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1015 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1016 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1017 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1018 | _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); |
1019 | Heps = _mm_mul_ps(vfeps,H); |
1020 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1021 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1022 | velec = _mm_mul_ps(qq11,VV); |
1023 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1024 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11))); |
1025 | |
1026 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1027 | velec = _mm_andnot_ps(dummy_mask,velec); |
1028 | velecsum = _mm_add_ps(velecsum,velec); |
1029 | |
1030 | fscal = felec; |
1031 | |
1032 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1033 | |
1034 | /* Calculate temporary vectorial force */ |
1035 | tx = _mm_mul_ps(fscal,dx11); |
1036 | ty = _mm_mul_ps(fscal,dy11); |
1037 | tz = _mm_mul_ps(fscal,dz11); |
1038 | |
1039 | /* Update vectorial force */ |
1040 | fix1 = _mm_add_ps(fix1,tx); |
1041 | fiy1 = _mm_add_ps(fiy1,ty); |
1042 | fiz1 = _mm_add_ps(fiz1,tz); |
1043 | |
1044 | fjx1 = _mm_add_ps(fjx1,tx); |
1045 | fjy1 = _mm_add_ps(fjy1,ty); |
1046 | fjz1 = _mm_add_ps(fjz1,tz); |
1047 | |
1048 | /************************** |
1049 | * CALCULATE INTERACTIONS * |
1050 | **************************/ |
1051 | |
1052 | r12 = _mm_mul_ps(rsq12,rinv12); |
1053 | r12 = _mm_andnot_ps(dummy_mask,r12); |
1054 | |
1055 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1056 | rt = _mm_mul_ps(r12,vftabscale); |
1057 | vfitab = _mm_cvttps_epi32(rt); |
1058 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1059 | vfitab = _mm_slli_epi32(vfitab,2); |
1060 | |
1061 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1062 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1063 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1064 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1065 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1066 | _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); |
1067 | Heps = _mm_mul_ps(vfeps,H); |
1068 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1069 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1070 | velec = _mm_mul_ps(qq12,VV); |
1071 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1072 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12))); |
1073 | |
1074 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1075 | velec = _mm_andnot_ps(dummy_mask,velec); |
1076 | velecsum = _mm_add_ps(velecsum,velec); |
1077 | |
1078 | fscal = felec; |
1079 | |
1080 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1081 | |
1082 | /* Calculate temporary vectorial force */ |
1083 | tx = _mm_mul_ps(fscal,dx12); |
1084 | ty = _mm_mul_ps(fscal,dy12); |
1085 | tz = _mm_mul_ps(fscal,dz12); |
1086 | |
1087 | /* Update vectorial force */ |
1088 | fix1 = _mm_add_ps(fix1,tx); |
1089 | fiy1 = _mm_add_ps(fiy1,ty); |
1090 | fiz1 = _mm_add_ps(fiz1,tz); |
1091 | |
1092 | fjx2 = _mm_add_ps(fjx2,tx); |
1093 | fjy2 = _mm_add_ps(fjy2,ty); |
1094 | fjz2 = _mm_add_ps(fjz2,tz); |
1095 | |
1096 | /************************** |
1097 | * CALCULATE INTERACTIONS * |
1098 | **************************/ |
1099 | |
1100 | r20 = _mm_mul_ps(rsq20,rinv20); |
1101 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1102 | |
1103 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1104 | rt = _mm_mul_ps(r20,vftabscale); |
1105 | vfitab = _mm_cvttps_epi32(rt); |
1106 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1107 | vfitab = _mm_slli_epi32(vfitab,2); |
1108 | |
1109 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1110 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1111 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1112 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1113 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1114 | _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); |
1115 | Heps = _mm_mul_ps(vfeps,H); |
1116 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1117 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1118 | velec = _mm_mul_ps(qq20,VV); |
1119 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1120 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
1121 | |
1122 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1123 | velec = _mm_andnot_ps(dummy_mask,velec); |
1124 | velecsum = _mm_add_ps(velecsum,velec); |
1125 | |
1126 | fscal = felec; |
1127 | |
1128 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1129 | |
1130 | /* Calculate temporary vectorial force */ |
1131 | tx = _mm_mul_ps(fscal,dx20); |
1132 | ty = _mm_mul_ps(fscal,dy20); |
1133 | tz = _mm_mul_ps(fscal,dz20); |
1134 | |
1135 | /* Update vectorial force */ |
1136 | fix2 = _mm_add_ps(fix2,tx); |
1137 | fiy2 = _mm_add_ps(fiy2,ty); |
1138 | fiz2 = _mm_add_ps(fiz2,tz); |
1139 | |
1140 | fjx0 = _mm_add_ps(fjx0,tx); |
1141 | fjy0 = _mm_add_ps(fjy0,ty); |
1142 | fjz0 = _mm_add_ps(fjz0,tz); |
1143 | |
1144 | /************************** |
1145 | * CALCULATE INTERACTIONS * |
1146 | **************************/ |
1147 | |
1148 | r21 = _mm_mul_ps(rsq21,rinv21); |
1149 | r21 = _mm_andnot_ps(dummy_mask,r21); |
1150 | |
1151 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1152 | rt = _mm_mul_ps(r21,vftabscale); |
1153 | vfitab = _mm_cvttps_epi32(rt); |
1154 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1155 | vfitab = _mm_slli_epi32(vfitab,2); |
1156 | |
1157 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1158 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1159 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1160 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1161 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1162 | _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); |
1163 | Heps = _mm_mul_ps(vfeps,H); |
1164 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1165 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1166 | velec = _mm_mul_ps(qq21,VV); |
1167 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1168 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21))); |
1169 | |
1170 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1171 | velec = _mm_andnot_ps(dummy_mask,velec); |
1172 | velecsum = _mm_add_ps(velecsum,velec); |
1173 | |
1174 | fscal = felec; |
1175 | |
1176 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1177 | |
1178 | /* Calculate temporary vectorial force */ |
1179 | tx = _mm_mul_ps(fscal,dx21); |
1180 | ty = _mm_mul_ps(fscal,dy21); |
1181 | tz = _mm_mul_ps(fscal,dz21); |
1182 | |
1183 | /* Update vectorial force */ |
1184 | fix2 = _mm_add_ps(fix2,tx); |
1185 | fiy2 = _mm_add_ps(fiy2,ty); |
1186 | fiz2 = _mm_add_ps(fiz2,tz); |
1187 | |
1188 | fjx1 = _mm_add_ps(fjx1,tx); |
1189 | fjy1 = _mm_add_ps(fjy1,ty); |
1190 | fjz1 = _mm_add_ps(fjz1,tz); |
1191 | |
1192 | /************************** |
1193 | * CALCULATE INTERACTIONS * |
1194 | **************************/ |
1195 | |
1196 | r22 = _mm_mul_ps(rsq22,rinv22); |
1197 | r22 = _mm_andnot_ps(dummy_mask,r22); |
1198 | |
1199 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1200 | rt = _mm_mul_ps(r22,vftabscale); |
1201 | vfitab = _mm_cvttps_epi32(rt); |
1202 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1203 | vfitab = _mm_slli_epi32(vfitab,2); |
1204 | |
1205 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1206 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1207 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1208 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1209 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1210 | _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); |
1211 | Heps = _mm_mul_ps(vfeps,H); |
1212 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1213 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1214 | velec = _mm_mul_ps(qq22,VV); |
1215 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1216 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22))); |
1217 | |
1218 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1219 | velec = _mm_andnot_ps(dummy_mask,velec); |
1220 | velecsum = _mm_add_ps(velecsum,velec); |
1221 | |
1222 | fscal = felec; |
1223 | |
1224 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1225 | |
1226 | /* Calculate temporary vectorial force */ |
1227 | tx = _mm_mul_ps(fscal,dx22); |
1228 | ty = _mm_mul_ps(fscal,dy22); |
1229 | tz = _mm_mul_ps(fscal,dz22); |
1230 | |
1231 | /* Update vectorial force */ |
1232 | fix2 = _mm_add_ps(fix2,tx); |
1233 | fiy2 = _mm_add_ps(fiy2,ty); |
1234 | fiz2 = _mm_add_ps(fiz2,tz); |
1235 | |
1236 | fjx2 = _mm_add_ps(fjx2,tx); |
1237 | fjy2 = _mm_add_ps(fjy2,ty); |
1238 | fjz2 = _mm_add_ps(fjz2,tz); |
1239 | |
1240 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1241 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1242 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1243 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1244 | |
1245 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1246 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1247 | |
1248 | /* Inner loop uses 409 flops */ |
1249 | } |
1250 | |
1251 | /* End of innermost loop */ |
1252 | |
1253 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1254 | f+i_coord_offset,fshift+i_shift_offset); |
1255 | |
1256 | ggid = gid[iidx]; |
1257 | /* Update potential energies */ |
1258 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1259 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1260 | |
1261 | /* Increment number of inner iterations */ |
1262 | inneriter += j_index_end - j_index_start; |
1263 | |
1264 | /* Outer loop uses 20 flops */ |
1265 | } |
1266 | |
1267 | /* Increment number of outer iterations */ |
1268 | outeriter += nri; |
1269 | |
1270 | /* Update outer/inner flops */ |
1271 | |
1272 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*409)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*20 + inneriter*409; |
1273 | } |
1274 | /* |
1275 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_sse4_1_single |
1276 | * Electrostatics interaction: CubicSplineTable |
1277 | * VdW interaction: LennardJones |
1278 | * Geometry: Water3-Water3 |
1279 | * Calculate force/pot: Force |
1280 | */ |
1281 | void |
1282 | nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_sse4_1_single |
1283 | (t_nblist * gmx_restrict nlist, |
1284 | rvec * gmx_restrict xx, |
1285 | rvec * gmx_restrict ff, |
1286 | t_forcerec * gmx_restrict fr, |
1287 | t_mdatoms * gmx_restrict mdatoms, |
1288 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1289 | t_nrnb * gmx_restrict nrnb) |
1290 | { |
1291 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1292 | * just 0 for non-waters. |
1293 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1294 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1295 | */ |
1296 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1297 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1298 | int jnrA,jnrB,jnrC,jnrD; |
1299 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1300 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1301 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1302 | real rcutoff_scalar; |
1303 | real *shiftvec,*fshift,*x,*f; |
1304 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1305 | real scratch[4*DIM3]; |
1306 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1307 | int vdwioffset0; |
1308 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1309 | int vdwioffset1; |
1310 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1311 | int vdwioffset2; |
1312 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1313 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1314 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1315 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1316 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1317 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1318 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1319 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1320 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
1321 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
1322 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
1323 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1324 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1325 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
1326 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1327 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1328 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1329 | real *charge; |
1330 | int nvdwtype; |
1331 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1332 | int *vdwtype; |
1333 | real *vdwparam; |
1334 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1335 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1336 | __m128i vfitab; |
1337 | __m128i ifour = _mm_set1_epi32(4); |
1338 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
1339 | real *vftab; |
1340 | __m128 dummy_mask,cutoff_mask; |
1341 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1342 | __m128 one = _mm_set1_ps(1.0); |
1343 | __m128 two = _mm_set1_ps(2.0); |
1344 | x = xx[0]; |
1345 | f = ff[0]; |
1346 | |
1347 | nri = nlist->nri; |
1348 | iinr = nlist->iinr; |
1349 | jindex = nlist->jindex; |
1350 | jjnr = nlist->jjnr; |
1351 | shiftidx = nlist->shift; |
1352 | gid = nlist->gid; |
1353 | shiftvec = fr->shift_vec[0]; |
1354 | fshift = fr->fshift[0]; |
1355 | facel = _mm_set1_ps(fr->epsfac); |
1356 | charge = mdatoms->chargeA; |
1357 | nvdwtype = fr->ntype; |
1358 | vdwparam = fr->nbfp; |
1359 | vdwtype = mdatoms->typeA; |
1360 | |
1361 | vftab = kernel_data->table_elec->data; |
1362 | vftabscale = _mm_set1_ps(kernel_data->table_elec->scale); |
1363 | |
1364 | /* Setup water-specific parameters */ |
1365 | inr = nlist->iinr[0]; |
1366 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
1367 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1368 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1369 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1370 | |
1371 | jq0 = _mm_set1_ps(charge[inr+0]); |
1372 | jq1 = _mm_set1_ps(charge[inr+1]); |
1373 | jq2 = _mm_set1_ps(charge[inr+2]); |
1374 | vdwjidx0A = 2*vdwtype[inr+0]; |
1375 | qq00 = _mm_mul_ps(iq0,jq0); |
1376 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1377 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1378 | qq01 = _mm_mul_ps(iq0,jq1); |
1379 | qq02 = _mm_mul_ps(iq0,jq2); |
1380 | qq10 = _mm_mul_ps(iq1,jq0); |
1381 | qq11 = _mm_mul_ps(iq1,jq1); |
1382 | qq12 = _mm_mul_ps(iq1,jq2); |
1383 | qq20 = _mm_mul_ps(iq2,jq0); |
1384 | qq21 = _mm_mul_ps(iq2,jq1); |
1385 | qq22 = _mm_mul_ps(iq2,jq2); |
1386 | |
1387 | /* Avoid stupid compiler warnings */ |
1388 | jnrA = jnrB = jnrC = jnrD = 0; |
1389 | j_coord_offsetA = 0; |
1390 | j_coord_offsetB = 0; |
1391 | j_coord_offsetC = 0; |
1392 | j_coord_offsetD = 0; |
1393 | |
1394 | outeriter = 0; |
1395 | inneriter = 0; |
1396 | |
1397 | for(iidx=0;iidx<4*DIM3;iidx++) |
1398 | { |
1399 | scratch[iidx] = 0.0; |
1400 | } |
1401 | |
1402 | /* Start outer loop over neighborlists */ |
1403 | for(iidx=0; iidx<nri; iidx++) |
1404 | { |
1405 | /* Load shift vector for this list */ |
1406 | i_shift_offset = DIM3*shiftidx[iidx]; |
1407 | |
1408 | /* Load limits for loop over neighbors */ |
1409 | j_index_start = jindex[iidx]; |
1410 | j_index_end = jindex[iidx+1]; |
1411 | |
1412 | /* Get outer coordinate index */ |
1413 | inr = iinr[iidx]; |
1414 | i_coord_offset = DIM3*inr; |
1415 | |
1416 | /* Load i particle coords and add shift vector */ |
1417 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1418 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
1419 | |
1420 | fix0 = _mm_setzero_ps(); |
1421 | fiy0 = _mm_setzero_ps(); |
1422 | fiz0 = _mm_setzero_ps(); |
1423 | fix1 = _mm_setzero_ps(); |
1424 | fiy1 = _mm_setzero_ps(); |
1425 | fiz1 = _mm_setzero_ps(); |
1426 | fix2 = _mm_setzero_ps(); |
1427 | fiy2 = _mm_setzero_ps(); |
1428 | fiz2 = _mm_setzero_ps(); |
1429 | |
1430 | /* Start inner kernel loop */ |
1431 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1432 | { |
1433 | |
1434 | /* Get j neighbor index, and coordinate index */ |
1435 | jnrA = jjnr[jidx]; |
1436 | jnrB = jjnr[jidx+1]; |
1437 | jnrC = jjnr[jidx+2]; |
1438 | jnrD = jjnr[jidx+3]; |
1439 | j_coord_offsetA = DIM3*jnrA; |
1440 | j_coord_offsetB = DIM3*jnrB; |
1441 | j_coord_offsetC = DIM3*jnrC; |
1442 | j_coord_offsetD = DIM3*jnrD; |
1443 | |
1444 | /* load j atom coordinates */ |
1445 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1446 | x+j_coord_offsetC,x+j_coord_offsetD, |
1447 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1448 | |
1449 | /* Calculate displacement vector */ |
1450 | dx00 = _mm_sub_ps(ix0,jx0); |
1451 | dy00 = _mm_sub_ps(iy0,jy0); |
1452 | dz00 = _mm_sub_ps(iz0,jz0); |
1453 | dx01 = _mm_sub_ps(ix0,jx1); |
1454 | dy01 = _mm_sub_ps(iy0,jy1); |
1455 | dz01 = _mm_sub_ps(iz0,jz1); |
1456 | dx02 = _mm_sub_ps(ix0,jx2); |
1457 | dy02 = _mm_sub_ps(iy0,jy2); |
1458 | dz02 = _mm_sub_ps(iz0,jz2); |
1459 | dx10 = _mm_sub_ps(ix1,jx0); |
1460 | dy10 = _mm_sub_ps(iy1,jy0); |
1461 | dz10 = _mm_sub_ps(iz1,jz0); |
1462 | dx11 = _mm_sub_ps(ix1,jx1); |
1463 | dy11 = _mm_sub_ps(iy1,jy1); |
1464 | dz11 = _mm_sub_ps(iz1,jz1); |
1465 | dx12 = _mm_sub_ps(ix1,jx2); |
1466 | dy12 = _mm_sub_ps(iy1,jy2); |
1467 | dz12 = _mm_sub_ps(iz1,jz2); |
1468 | dx20 = _mm_sub_ps(ix2,jx0); |
1469 | dy20 = _mm_sub_ps(iy2,jy0); |
1470 | dz20 = _mm_sub_ps(iz2,jz0); |
1471 | dx21 = _mm_sub_ps(ix2,jx1); |
1472 | dy21 = _mm_sub_ps(iy2,jy1); |
1473 | dz21 = _mm_sub_ps(iz2,jz1); |
1474 | dx22 = _mm_sub_ps(ix2,jx2); |
1475 | dy22 = _mm_sub_ps(iy2,jy2); |
1476 | dz22 = _mm_sub_ps(iz2,jz2); |
1477 | |
1478 | /* Calculate squared distance and things based on it */ |
1479 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1480 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1481 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1482 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1483 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1484 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1485 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1486 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1487 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1488 | |
1489 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1490 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1491 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1492 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1493 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1494 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1495 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1496 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1497 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1498 | |
1499 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1500 | |
1501 | fjx0 = _mm_setzero_ps(); |
1502 | fjy0 = _mm_setzero_ps(); |
1503 | fjz0 = _mm_setzero_ps(); |
1504 | fjx1 = _mm_setzero_ps(); |
1505 | fjy1 = _mm_setzero_ps(); |
1506 | fjz1 = _mm_setzero_ps(); |
1507 | fjx2 = _mm_setzero_ps(); |
1508 | fjy2 = _mm_setzero_ps(); |
1509 | fjz2 = _mm_setzero_ps(); |
1510 | |
1511 | /************************** |
1512 | * CALCULATE INTERACTIONS * |
1513 | **************************/ |
1514 | |
1515 | r00 = _mm_mul_ps(rsq00,rinv00); |
1516 | |
1517 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1518 | rt = _mm_mul_ps(r00,vftabscale); |
1519 | vfitab = _mm_cvttps_epi32(rt); |
1520 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1521 | vfitab = _mm_slli_epi32(vfitab,2); |
1522 | |
1523 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1524 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1525 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1526 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1527 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1528 | _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); |
1529 | Heps = _mm_mul_ps(vfeps,H); |
1530 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1531 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1532 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
1533 | |
1534 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1535 | |
1536 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1537 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1538 | |
1539 | fscal = _mm_add_ps(felec,fvdw); |
1540 | |
1541 | /* Calculate temporary vectorial force */ |
1542 | tx = _mm_mul_ps(fscal,dx00); |
1543 | ty = _mm_mul_ps(fscal,dy00); |
1544 | tz = _mm_mul_ps(fscal,dz00); |
1545 | |
1546 | /* Update vectorial force */ |
1547 | fix0 = _mm_add_ps(fix0,tx); |
1548 | fiy0 = _mm_add_ps(fiy0,ty); |
1549 | fiz0 = _mm_add_ps(fiz0,tz); |
1550 | |
1551 | fjx0 = _mm_add_ps(fjx0,tx); |
1552 | fjy0 = _mm_add_ps(fjy0,ty); |
1553 | fjz0 = _mm_add_ps(fjz0,tz); |
1554 | |
1555 | /************************** |
1556 | * CALCULATE INTERACTIONS * |
1557 | **************************/ |
1558 | |
1559 | r01 = _mm_mul_ps(rsq01,rinv01); |
1560 | |
1561 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1562 | rt = _mm_mul_ps(r01,vftabscale); |
1563 | vfitab = _mm_cvttps_epi32(rt); |
1564 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1565 | vfitab = _mm_slli_epi32(vfitab,2); |
1566 | |
1567 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1568 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1569 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1570 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1571 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1572 | _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); |
1573 | Heps = _mm_mul_ps(vfeps,H); |
1574 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1575 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1576 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01))); |
1577 | |
1578 | fscal = felec; |
1579 | |
1580 | /* Calculate temporary vectorial force */ |
1581 | tx = _mm_mul_ps(fscal,dx01); |
1582 | ty = _mm_mul_ps(fscal,dy01); |
1583 | tz = _mm_mul_ps(fscal,dz01); |
1584 | |
1585 | /* Update vectorial force */ |
1586 | fix0 = _mm_add_ps(fix0,tx); |
1587 | fiy0 = _mm_add_ps(fiy0,ty); |
1588 | fiz0 = _mm_add_ps(fiz0,tz); |
1589 | |
1590 | fjx1 = _mm_add_ps(fjx1,tx); |
1591 | fjy1 = _mm_add_ps(fjy1,ty); |
1592 | fjz1 = _mm_add_ps(fjz1,tz); |
1593 | |
1594 | /************************** |
1595 | * CALCULATE INTERACTIONS * |
1596 | **************************/ |
1597 | |
1598 | r02 = _mm_mul_ps(rsq02,rinv02); |
1599 | |
1600 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1601 | rt = _mm_mul_ps(r02,vftabscale); |
1602 | vfitab = _mm_cvttps_epi32(rt); |
1603 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1604 | vfitab = _mm_slli_epi32(vfitab,2); |
1605 | |
1606 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1607 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1608 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1609 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1610 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1611 | _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); |
1612 | Heps = _mm_mul_ps(vfeps,H); |
1613 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1614 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1615 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02))); |
1616 | |
1617 | fscal = felec; |
1618 | |
1619 | /* Calculate temporary vectorial force */ |
1620 | tx = _mm_mul_ps(fscal,dx02); |
1621 | ty = _mm_mul_ps(fscal,dy02); |
1622 | tz = _mm_mul_ps(fscal,dz02); |
1623 | |
1624 | /* Update vectorial force */ |
1625 | fix0 = _mm_add_ps(fix0,tx); |
1626 | fiy0 = _mm_add_ps(fiy0,ty); |
1627 | fiz0 = _mm_add_ps(fiz0,tz); |
1628 | |
1629 | fjx2 = _mm_add_ps(fjx2,tx); |
1630 | fjy2 = _mm_add_ps(fjy2,ty); |
1631 | fjz2 = _mm_add_ps(fjz2,tz); |
1632 | |
1633 | /************************** |
1634 | * CALCULATE INTERACTIONS * |
1635 | **************************/ |
1636 | |
1637 | r10 = _mm_mul_ps(rsq10,rinv10); |
1638 | |
1639 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1640 | rt = _mm_mul_ps(r10,vftabscale); |
1641 | vfitab = _mm_cvttps_epi32(rt); |
1642 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1643 | vfitab = _mm_slli_epi32(vfitab,2); |
1644 | |
1645 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1646 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1647 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1648 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1649 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1650 | _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); |
1651 | Heps = _mm_mul_ps(vfeps,H); |
1652 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1653 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1654 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
1655 | |
1656 | fscal = felec; |
1657 | |
1658 | /* Calculate temporary vectorial force */ |
1659 | tx = _mm_mul_ps(fscal,dx10); |
1660 | ty = _mm_mul_ps(fscal,dy10); |
1661 | tz = _mm_mul_ps(fscal,dz10); |
1662 | |
1663 | /* Update vectorial force */ |
1664 | fix1 = _mm_add_ps(fix1,tx); |
1665 | fiy1 = _mm_add_ps(fiy1,ty); |
1666 | fiz1 = _mm_add_ps(fiz1,tz); |
1667 | |
1668 | fjx0 = _mm_add_ps(fjx0,tx); |
1669 | fjy0 = _mm_add_ps(fjy0,ty); |
1670 | fjz0 = _mm_add_ps(fjz0,tz); |
1671 | |
1672 | /************************** |
1673 | * CALCULATE INTERACTIONS * |
1674 | **************************/ |
1675 | |
1676 | r11 = _mm_mul_ps(rsq11,rinv11); |
1677 | |
1678 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1679 | rt = _mm_mul_ps(r11,vftabscale); |
1680 | vfitab = _mm_cvttps_epi32(rt); |
1681 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1682 | vfitab = _mm_slli_epi32(vfitab,2); |
1683 | |
1684 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1685 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1686 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1687 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1688 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1689 | _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); |
1690 | Heps = _mm_mul_ps(vfeps,H); |
1691 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1692 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1693 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11))); |
1694 | |
1695 | fscal = felec; |
1696 | |
1697 | /* Calculate temporary vectorial force */ |
1698 | tx = _mm_mul_ps(fscal,dx11); |
1699 | ty = _mm_mul_ps(fscal,dy11); |
1700 | tz = _mm_mul_ps(fscal,dz11); |
1701 | |
1702 | /* Update vectorial force */ |
1703 | fix1 = _mm_add_ps(fix1,tx); |
1704 | fiy1 = _mm_add_ps(fiy1,ty); |
1705 | fiz1 = _mm_add_ps(fiz1,tz); |
1706 | |
1707 | fjx1 = _mm_add_ps(fjx1,tx); |
1708 | fjy1 = _mm_add_ps(fjy1,ty); |
1709 | fjz1 = _mm_add_ps(fjz1,tz); |
1710 | |
1711 | /************************** |
1712 | * CALCULATE INTERACTIONS * |
1713 | **************************/ |
1714 | |
1715 | r12 = _mm_mul_ps(rsq12,rinv12); |
1716 | |
1717 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1718 | rt = _mm_mul_ps(r12,vftabscale); |
1719 | vfitab = _mm_cvttps_epi32(rt); |
1720 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1721 | vfitab = _mm_slli_epi32(vfitab,2); |
1722 | |
1723 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1724 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1725 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1726 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1727 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1728 | _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); |
1729 | Heps = _mm_mul_ps(vfeps,H); |
1730 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1731 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1732 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12))); |
1733 | |
1734 | fscal = felec; |
1735 | |
1736 | /* Calculate temporary vectorial force */ |
1737 | tx = _mm_mul_ps(fscal,dx12); |
1738 | ty = _mm_mul_ps(fscal,dy12); |
1739 | tz = _mm_mul_ps(fscal,dz12); |
1740 | |
1741 | /* Update vectorial force */ |
1742 | fix1 = _mm_add_ps(fix1,tx); |
1743 | fiy1 = _mm_add_ps(fiy1,ty); |
1744 | fiz1 = _mm_add_ps(fiz1,tz); |
1745 | |
1746 | fjx2 = _mm_add_ps(fjx2,tx); |
1747 | fjy2 = _mm_add_ps(fjy2,ty); |
1748 | fjz2 = _mm_add_ps(fjz2,tz); |
1749 | |
1750 | /************************** |
1751 | * CALCULATE INTERACTIONS * |
1752 | **************************/ |
1753 | |
1754 | r20 = _mm_mul_ps(rsq20,rinv20); |
1755 | |
1756 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1757 | rt = _mm_mul_ps(r20,vftabscale); |
1758 | vfitab = _mm_cvttps_epi32(rt); |
1759 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1760 | vfitab = _mm_slli_epi32(vfitab,2); |
1761 | |
1762 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1763 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1764 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1765 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1766 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1767 | _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); |
1768 | Heps = _mm_mul_ps(vfeps,H); |
1769 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1770 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1771 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
1772 | |
1773 | fscal = felec; |
1774 | |
1775 | /* Calculate temporary vectorial force */ |
1776 | tx = _mm_mul_ps(fscal,dx20); |
1777 | ty = _mm_mul_ps(fscal,dy20); |
1778 | tz = _mm_mul_ps(fscal,dz20); |
1779 | |
1780 | /* Update vectorial force */ |
1781 | fix2 = _mm_add_ps(fix2,tx); |
1782 | fiy2 = _mm_add_ps(fiy2,ty); |
1783 | fiz2 = _mm_add_ps(fiz2,tz); |
1784 | |
1785 | fjx0 = _mm_add_ps(fjx0,tx); |
1786 | fjy0 = _mm_add_ps(fjy0,ty); |
1787 | fjz0 = _mm_add_ps(fjz0,tz); |
1788 | |
1789 | /************************** |
1790 | * CALCULATE INTERACTIONS * |
1791 | **************************/ |
1792 | |
1793 | r21 = _mm_mul_ps(rsq21,rinv21); |
1794 | |
1795 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1796 | rt = _mm_mul_ps(r21,vftabscale); |
1797 | vfitab = _mm_cvttps_epi32(rt); |
1798 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1799 | vfitab = _mm_slli_epi32(vfitab,2); |
1800 | |
1801 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1802 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1803 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1804 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1805 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1806 | _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); |
1807 | Heps = _mm_mul_ps(vfeps,H); |
1808 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1809 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1810 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21))); |
1811 | |
1812 | fscal = felec; |
1813 | |
1814 | /* Calculate temporary vectorial force */ |
1815 | tx = _mm_mul_ps(fscal,dx21); |
1816 | ty = _mm_mul_ps(fscal,dy21); |
1817 | tz = _mm_mul_ps(fscal,dz21); |
1818 | |
1819 | /* Update vectorial force */ |
1820 | fix2 = _mm_add_ps(fix2,tx); |
1821 | fiy2 = _mm_add_ps(fiy2,ty); |
1822 | fiz2 = _mm_add_ps(fiz2,tz); |
1823 | |
1824 | fjx1 = _mm_add_ps(fjx1,tx); |
1825 | fjy1 = _mm_add_ps(fjy1,ty); |
1826 | fjz1 = _mm_add_ps(fjz1,tz); |
1827 | |
1828 | /************************** |
1829 | * CALCULATE INTERACTIONS * |
1830 | **************************/ |
1831 | |
1832 | r22 = _mm_mul_ps(rsq22,rinv22); |
1833 | |
1834 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1835 | rt = _mm_mul_ps(r22,vftabscale); |
1836 | vfitab = _mm_cvttps_epi32(rt); |
1837 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1838 | vfitab = _mm_slli_epi32(vfitab,2); |
1839 | |
1840 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1841 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1842 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1843 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1844 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1845 | _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); |
1846 | Heps = _mm_mul_ps(vfeps,H); |
1847 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1848 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1849 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22))); |
1850 | |
1851 | fscal = felec; |
1852 | |
1853 | /* Calculate temporary vectorial force */ |
1854 | tx = _mm_mul_ps(fscal,dx22); |
1855 | ty = _mm_mul_ps(fscal,dy22); |
1856 | tz = _mm_mul_ps(fscal,dz22); |
1857 | |
1858 | /* Update vectorial force */ |
1859 | fix2 = _mm_add_ps(fix2,tx); |
1860 | fiy2 = _mm_add_ps(fiy2,ty); |
1861 | fiz2 = _mm_add_ps(fiz2,tz); |
1862 | |
1863 | fjx2 = _mm_add_ps(fjx2,tx); |
1864 | fjy2 = _mm_add_ps(fjy2,ty); |
1865 | fjz2 = _mm_add_ps(fjz2,tz); |
1866 | |
1867 | fjptrA = f+j_coord_offsetA; |
1868 | fjptrB = f+j_coord_offsetB; |
1869 | fjptrC = f+j_coord_offsetC; |
1870 | fjptrD = f+j_coord_offsetD; |
1871 | |
1872 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1873 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1874 | |
1875 | /* Inner loop uses 359 flops */ |
1876 | } |
1877 | |
1878 | if(jidx<j_index_end) |
1879 | { |
1880 | |
1881 | /* Get j neighbor index, and coordinate index */ |
1882 | jnrlistA = jjnr[jidx]; |
1883 | jnrlistB = jjnr[jidx+1]; |
1884 | jnrlistC = jjnr[jidx+2]; |
1885 | jnrlistD = jjnr[jidx+3]; |
1886 | /* Sign of each element will be negative for non-real atoms. |
1887 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1888 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1889 | */ |
1890 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1891 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1892 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1893 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1894 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1895 | j_coord_offsetA = DIM3*jnrA; |
1896 | j_coord_offsetB = DIM3*jnrB; |
1897 | j_coord_offsetC = DIM3*jnrC; |
1898 | j_coord_offsetD = DIM3*jnrD; |
1899 | |
1900 | /* load j atom coordinates */ |
1901 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1902 | x+j_coord_offsetC,x+j_coord_offsetD, |
1903 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1904 | |
1905 | /* Calculate displacement vector */ |
1906 | dx00 = _mm_sub_ps(ix0,jx0); |
1907 | dy00 = _mm_sub_ps(iy0,jy0); |
1908 | dz00 = _mm_sub_ps(iz0,jz0); |
1909 | dx01 = _mm_sub_ps(ix0,jx1); |
1910 | dy01 = _mm_sub_ps(iy0,jy1); |
1911 | dz01 = _mm_sub_ps(iz0,jz1); |
1912 | dx02 = _mm_sub_ps(ix0,jx2); |
1913 | dy02 = _mm_sub_ps(iy0,jy2); |
1914 | dz02 = _mm_sub_ps(iz0,jz2); |
1915 | dx10 = _mm_sub_ps(ix1,jx0); |
1916 | dy10 = _mm_sub_ps(iy1,jy0); |
1917 | dz10 = _mm_sub_ps(iz1,jz0); |
1918 | dx11 = _mm_sub_ps(ix1,jx1); |
1919 | dy11 = _mm_sub_ps(iy1,jy1); |
1920 | dz11 = _mm_sub_ps(iz1,jz1); |
1921 | dx12 = _mm_sub_ps(ix1,jx2); |
1922 | dy12 = _mm_sub_ps(iy1,jy2); |
1923 | dz12 = _mm_sub_ps(iz1,jz2); |
1924 | dx20 = _mm_sub_ps(ix2,jx0); |
1925 | dy20 = _mm_sub_ps(iy2,jy0); |
1926 | dz20 = _mm_sub_ps(iz2,jz0); |
1927 | dx21 = _mm_sub_ps(ix2,jx1); |
1928 | dy21 = _mm_sub_ps(iy2,jy1); |
1929 | dz21 = _mm_sub_ps(iz2,jz1); |
1930 | dx22 = _mm_sub_ps(ix2,jx2); |
1931 | dy22 = _mm_sub_ps(iy2,jy2); |
1932 | dz22 = _mm_sub_ps(iz2,jz2); |
1933 | |
1934 | /* Calculate squared distance and things based on it */ |
1935 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1936 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1937 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1938 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1939 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1940 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1941 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1942 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1943 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1944 | |
1945 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1946 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1947 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1948 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1949 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1950 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1951 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1952 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1953 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1954 | |
1955 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1956 | |
1957 | fjx0 = _mm_setzero_ps(); |
1958 | fjy0 = _mm_setzero_ps(); |
1959 | fjz0 = _mm_setzero_ps(); |
1960 | fjx1 = _mm_setzero_ps(); |
1961 | fjy1 = _mm_setzero_ps(); |
1962 | fjz1 = _mm_setzero_ps(); |
1963 | fjx2 = _mm_setzero_ps(); |
1964 | fjy2 = _mm_setzero_ps(); |
1965 | fjz2 = _mm_setzero_ps(); |
1966 | |
1967 | /************************** |
1968 | * CALCULATE INTERACTIONS * |
1969 | **************************/ |
1970 | |
1971 | r00 = _mm_mul_ps(rsq00,rinv00); |
1972 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1973 | |
1974 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1975 | rt = _mm_mul_ps(r00,vftabscale); |
1976 | vfitab = _mm_cvttps_epi32(rt); |
1977 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1978 | vfitab = _mm_slli_epi32(vfitab,2); |
1979 | |
1980 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1981 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1982 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1983 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1984 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1985 | _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); |
1986 | Heps = _mm_mul_ps(vfeps,H); |
1987 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1988 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1989 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
1990 | |
1991 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1992 | |
1993 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1994 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1995 | |
1996 | fscal = _mm_add_ps(felec,fvdw); |
1997 | |
1998 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1999 | |
2000 | /* Calculate temporary vectorial force */ |
2001 | tx = _mm_mul_ps(fscal,dx00); |
2002 | ty = _mm_mul_ps(fscal,dy00); |
2003 | tz = _mm_mul_ps(fscal,dz00); |
2004 | |
2005 | /* Update vectorial force */ |
2006 | fix0 = _mm_add_ps(fix0,tx); |
2007 | fiy0 = _mm_add_ps(fiy0,ty); |
2008 | fiz0 = _mm_add_ps(fiz0,tz); |
2009 | |
2010 | fjx0 = _mm_add_ps(fjx0,tx); |
2011 | fjy0 = _mm_add_ps(fjy0,ty); |
2012 | fjz0 = _mm_add_ps(fjz0,tz); |
2013 | |
2014 | /************************** |
2015 | * CALCULATE INTERACTIONS * |
2016 | **************************/ |
2017 | |
2018 | r01 = _mm_mul_ps(rsq01,rinv01); |
2019 | r01 = _mm_andnot_ps(dummy_mask,r01); |
2020 | |
2021 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2022 | rt = _mm_mul_ps(r01,vftabscale); |
2023 | vfitab = _mm_cvttps_epi32(rt); |
2024 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2025 | vfitab = _mm_slli_epi32(vfitab,2); |
2026 | |
2027 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2028 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2029 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2030 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2031 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2032 | _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); |
2033 | Heps = _mm_mul_ps(vfeps,H); |
2034 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2035 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2036 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01))); |
2037 | |
2038 | fscal = felec; |
2039 | |
2040 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2041 | |
2042 | /* Calculate temporary vectorial force */ |
2043 | tx = _mm_mul_ps(fscal,dx01); |
2044 | ty = _mm_mul_ps(fscal,dy01); |
2045 | tz = _mm_mul_ps(fscal,dz01); |
2046 | |
2047 | /* Update vectorial force */ |
2048 | fix0 = _mm_add_ps(fix0,tx); |
2049 | fiy0 = _mm_add_ps(fiy0,ty); |
2050 | fiz0 = _mm_add_ps(fiz0,tz); |
2051 | |
2052 | fjx1 = _mm_add_ps(fjx1,tx); |
2053 | fjy1 = _mm_add_ps(fjy1,ty); |
2054 | fjz1 = _mm_add_ps(fjz1,tz); |
2055 | |
2056 | /************************** |
2057 | * CALCULATE INTERACTIONS * |
2058 | **************************/ |
2059 | |
2060 | r02 = _mm_mul_ps(rsq02,rinv02); |
2061 | r02 = _mm_andnot_ps(dummy_mask,r02); |
2062 | |
2063 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2064 | rt = _mm_mul_ps(r02,vftabscale); |
2065 | vfitab = _mm_cvttps_epi32(rt); |
2066 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2067 | vfitab = _mm_slli_epi32(vfitab,2); |
2068 | |
2069 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2070 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2071 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2072 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2073 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2074 | _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); |
2075 | Heps = _mm_mul_ps(vfeps,H); |
2076 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2077 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2078 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02))); |
2079 | |
2080 | fscal = felec; |
2081 | |
2082 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2083 | |
2084 | /* Calculate temporary vectorial force */ |
2085 | tx = _mm_mul_ps(fscal,dx02); |
2086 | ty = _mm_mul_ps(fscal,dy02); |
2087 | tz = _mm_mul_ps(fscal,dz02); |
2088 | |
2089 | /* Update vectorial force */ |
2090 | fix0 = _mm_add_ps(fix0,tx); |
2091 | fiy0 = _mm_add_ps(fiy0,ty); |
2092 | fiz0 = _mm_add_ps(fiz0,tz); |
2093 | |
2094 | fjx2 = _mm_add_ps(fjx2,tx); |
2095 | fjy2 = _mm_add_ps(fjy2,ty); |
2096 | fjz2 = _mm_add_ps(fjz2,tz); |
2097 | |
2098 | /************************** |
2099 | * CALCULATE INTERACTIONS * |
2100 | **************************/ |
2101 | |
2102 | r10 = _mm_mul_ps(rsq10,rinv10); |
2103 | r10 = _mm_andnot_ps(dummy_mask,r10); |
2104 | |
2105 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2106 | rt = _mm_mul_ps(r10,vftabscale); |
2107 | vfitab = _mm_cvttps_epi32(rt); |
2108 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2109 | vfitab = _mm_slli_epi32(vfitab,2); |
2110 | |
2111 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2112 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2113 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2114 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2115 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2116 | _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); |
2117 | Heps = _mm_mul_ps(vfeps,H); |
2118 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2119 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2120 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
2121 | |
2122 | fscal = felec; |
2123 | |
2124 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2125 | |
2126 | /* Calculate temporary vectorial force */ |
2127 | tx = _mm_mul_ps(fscal,dx10); |
2128 | ty = _mm_mul_ps(fscal,dy10); |
2129 | tz = _mm_mul_ps(fscal,dz10); |
2130 | |
2131 | /* Update vectorial force */ |
2132 | fix1 = _mm_add_ps(fix1,tx); |
2133 | fiy1 = _mm_add_ps(fiy1,ty); |
2134 | fiz1 = _mm_add_ps(fiz1,tz); |
2135 | |
2136 | fjx0 = _mm_add_ps(fjx0,tx); |
2137 | fjy0 = _mm_add_ps(fjy0,ty); |
2138 | fjz0 = _mm_add_ps(fjz0,tz); |
2139 | |
2140 | /************************** |
2141 | * CALCULATE INTERACTIONS * |
2142 | **************************/ |
2143 | |
2144 | r11 = _mm_mul_ps(rsq11,rinv11); |
2145 | r11 = _mm_andnot_ps(dummy_mask,r11); |
2146 | |
2147 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2148 | rt = _mm_mul_ps(r11,vftabscale); |
2149 | vfitab = _mm_cvttps_epi32(rt); |
2150 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2151 | vfitab = _mm_slli_epi32(vfitab,2); |
2152 | |
2153 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2154 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2155 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2156 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2157 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2158 | _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); |
2159 | Heps = _mm_mul_ps(vfeps,H); |
2160 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2161 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2162 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11))); |
2163 | |
2164 | fscal = felec; |
2165 | |
2166 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2167 | |
2168 | /* Calculate temporary vectorial force */ |
2169 | tx = _mm_mul_ps(fscal,dx11); |
2170 | ty = _mm_mul_ps(fscal,dy11); |
2171 | tz = _mm_mul_ps(fscal,dz11); |
2172 | |
2173 | /* Update vectorial force */ |
2174 | fix1 = _mm_add_ps(fix1,tx); |
2175 | fiy1 = _mm_add_ps(fiy1,ty); |
2176 | fiz1 = _mm_add_ps(fiz1,tz); |
2177 | |
2178 | fjx1 = _mm_add_ps(fjx1,tx); |
2179 | fjy1 = _mm_add_ps(fjy1,ty); |
2180 | fjz1 = _mm_add_ps(fjz1,tz); |
2181 | |
2182 | /************************** |
2183 | * CALCULATE INTERACTIONS * |
2184 | **************************/ |
2185 | |
2186 | r12 = _mm_mul_ps(rsq12,rinv12); |
2187 | r12 = _mm_andnot_ps(dummy_mask,r12); |
2188 | |
2189 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2190 | rt = _mm_mul_ps(r12,vftabscale); |
2191 | vfitab = _mm_cvttps_epi32(rt); |
2192 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2193 | vfitab = _mm_slli_epi32(vfitab,2); |
2194 | |
2195 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2196 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2197 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2198 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2199 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2200 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
2201 | Heps = _mm_mul_ps(vfeps,H); |
2202 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2203 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2204 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12))); |
2205 | |
2206 | fscal = felec; |
2207 | |
2208 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2209 | |
2210 | /* Calculate temporary vectorial force */ |
2211 | tx = _mm_mul_ps(fscal,dx12); |
2212 | ty = _mm_mul_ps(fscal,dy12); |
2213 | tz = _mm_mul_ps(fscal,dz12); |
2214 | |
2215 | /* Update vectorial force */ |
2216 | fix1 = _mm_add_ps(fix1,tx); |
2217 | fiy1 = _mm_add_ps(fiy1,ty); |
2218 | fiz1 = _mm_add_ps(fiz1,tz); |
2219 | |
2220 | fjx2 = _mm_add_ps(fjx2,tx); |
2221 | fjy2 = _mm_add_ps(fjy2,ty); |
2222 | fjz2 = _mm_add_ps(fjz2,tz); |
2223 | |
2224 | /************************** |
2225 | * CALCULATE INTERACTIONS * |
2226 | **************************/ |
2227 | |
2228 | r20 = _mm_mul_ps(rsq20,rinv20); |
2229 | r20 = _mm_andnot_ps(dummy_mask,r20); |
2230 | |
2231 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2232 | rt = _mm_mul_ps(r20,vftabscale); |
2233 | vfitab = _mm_cvttps_epi32(rt); |
2234 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2235 | vfitab = _mm_slli_epi32(vfitab,2); |
2236 | |
2237 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2238 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2239 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2240 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2241 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2242 | _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); |
2243 | Heps = _mm_mul_ps(vfeps,H); |
2244 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2245 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2246 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
2247 | |
2248 | fscal = felec; |
2249 | |
2250 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2251 | |
2252 | /* Calculate temporary vectorial force */ |
2253 | tx = _mm_mul_ps(fscal,dx20); |
2254 | ty = _mm_mul_ps(fscal,dy20); |
2255 | tz = _mm_mul_ps(fscal,dz20); |
2256 | |
2257 | /* Update vectorial force */ |
2258 | fix2 = _mm_add_ps(fix2,tx); |
2259 | fiy2 = _mm_add_ps(fiy2,ty); |
2260 | fiz2 = _mm_add_ps(fiz2,tz); |
2261 | |
2262 | fjx0 = _mm_add_ps(fjx0,tx); |
2263 | fjy0 = _mm_add_ps(fjy0,ty); |
2264 | fjz0 = _mm_add_ps(fjz0,tz); |
2265 | |
2266 | /************************** |
2267 | * CALCULATE INTERACTIONS * |
2268 | **************************/ |
2269 | |
2270 | r21 = _mm_mul_ps(rsq21,rinv21); |
2271 | r21 = _mm_andnot_ps(dummy_mask,r21); |
2272 | |
2273 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2274 | rt = _mm_mul_ps(r21,vftabscale); |
2275 | vfitab = _mm_cvttps_epi32(rt); |
2276 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2277 | vfitab = _mm_slli_epi32(vfitab,2); |
2278 | |
2279 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2280 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2281 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2282 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2283 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2284 | _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); |
2285 | Heps = _mm_mul_ps(vfeps,H); |
2286 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2287 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2288 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21))); |
2289 | |
2290 | fscal = felec; |
2291 | |
2292 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2293 | |
2294 | /* Calculate temporary vectorial force */ |
2295 | tx = _mm_mul_ps(fscal,dx21); |
2296 | ty = _mm_mul_ps(fscal,dy21); |
2297 | tz = _mm_mul_ps(fscal,dz21); |
2298 | |
2299 | /* Update vectorial force */ |
2300 | fix2 = _mm_add_ps(fix2,tx); |
2301 | fiy2 = _mm_add_ps(fiy2,ty); |
2302 | fiz2 = _mm_add_ps(fiz2,tz); |
2303 | |
2304 | fjx1 = _mm_add_ps(fjx1,tx); |
2305 | fjy1 = _mm_add_ps(fjy1,ty); |
2306 | fjz1 = _mm_add_ps(fjz1,tz); |
2307 | |
2308 | /************************** |
2309 | * CALCULATE INTERACTIONS * |
2310 | **************************/ |
2311 | |
2312 | r22 = _mm_mul_ps(rsq22,rinv22); |
2313 | r22 = _mm_andnot_ps(dummy_mask,r22); |
2314 | |
2315 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2316 | rt = _mm_mul_ps(r22,vftabscale); |
2317 | vfitab = _mm_cvttps_epi32(rt); |
2318 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2319 | vfitab = _mm_slli_epi32(vfitab,2); |
2320 | |
2321 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2322 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2323 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2324 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2325 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2326 | _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); |
2327 | Heps = _mm_mul_ps(vfeps,H); |
2328 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2329 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2330 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22))); |
2331 | |
2332 | fscal = felec; |
2333 | |
2334 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2335 | |
2336 | /* Calculate temporary vectorial force */ |
2337 | tx = _mm_mul_ps(fscal,dx22); |
2338 | ty = _mm_mul_ps(fscal,dy22); |
2339 | tz = _mm_mul_ps(fscal,dz22); |
2340 | |
2341 | /* Update vectorial force */ |
2342 | fix2 = _mm_add_ps(fix2,tx); |
2343 | fiy2 = _mm_add_ps(fiy2,ty); |
2344 | fiz2 = _mm_add_ps(fiz2,tz); |
2345 | |
2346 | fjx2 = _mm_add_ps(fjx2,tx); |
2347 | fjy2 = _mm_add_ps(fjy2,ty); |
2348 | fjz2 = _mm_add_ps(fjz2,tz); |
2349 | |
2350 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2351 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2352 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2353 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2354 | |
2355 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2356 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
2357 | |
2358 | /* Inner loop uses 368 flops */ |
2359 | } |
2360 | |
2361 | /* End of innermost loop */ |
2362 | |
2363 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
2364 | f+i_coord_offset,fshift+i_shift_offset); |
2365 | |
2366 | /* Increment number of inner iterations */ |
2367 | inneriter += j_index_end - j_index_start; |
2368 | |
2369 | /* Outer loop uses 18 flops */ |
2370 | } |
2371 | |
2372 | /* Increment number of outer iterations */ |
2373 | outeriter += nri; |
2374 | |
2375 | /* Update outer/inner flops */ |
2376 | |
2377 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*368)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*18 + inneriter *368; |
2378 | } |