File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_sse4_1_single.c |
Location: | line 172, column 5 |
Description: | Value stored to 'j_coord_offsetA' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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26 | * control is crucial - bugs must be traceable. We will be happy to |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_sse4_1_single |
54 | * Electrostatics interaction: CubicSplineTable |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water4-Water4 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwioffset3; |
92 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
93 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
94 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
95 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
96 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
97 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
98 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
99 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
100 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
101 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
102 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
103 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
104 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
105 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
106 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
107 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
108 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
109 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
110 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
111 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
112 | real *charge; |
113 | int nvdwtype; |
114 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
115 | int *vdwtype; |
116 | real *vdwparam; |
117 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
118 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
119 | __m128i vfitab; |
120 | __m128i ifour = _mm_set1_epi32(4); |
121 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
122 | real *vftab; |
123 | __m128 dummy_mask,cutoff_mask; |
124 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
125 | __m128 one = _mm_set1_ps(1.0); |
126 | __m128 two = _mm_set1_ps(2.0); |
127 | x = xx[0]; |
128 | f = ff[0]; |
129 | |
130 | nri = nlist->nri; |
131 | iinr = nlist->iinr; |
132 | jindex = nlist->jindex; |
133 | jjnr = nlist->jjnr; |
134 | shiftidx = nlist->shift; |
135 | gid = nlist->gid; |
136 | shiftvec = fr->shift_vec[0]; |
137 | fshift = fr->fshift[0]; |
138 | facel = _mm_set1_ps(fr->epsfac); |
139 | charge = mdatoms->chargeA; |
140 | nvdwtype = fr->ntype; |
141 | vdwparam = fr->nbfp; |
142 | vdwtype = mdatoms->typeA; |
143 | |
144 | vftab = kernel_data->table_elec->data; |
145 | vftabscale = _mm_set1_ps(kernel_data->table_elec->scale); |
146 | |
147 | /* Setup water-specific parameters */ |
148 | inr = nlist->iinr[0]; |
149 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
150 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
151 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
152 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
153 | |
154 | jq1 = _mm_set1_ps(charge[inr+1]); |
155 | jq2 = _mm_set1_ps(charge[inr+2]); |
156 | jq3 = _mm_set1_ps(charge[inr+3]); |
157 | vdwjidx0A = 2*vdwtype[inr+0]; |
158 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
159 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
160 | qq11 = _mm_mul_ps(iq1,jq1); |
161 | qq12 = _mm_mul_ps(iq1,jq2); |
162 | qq13 = _mm_mul_ps(iq1,jq3); |
163 | qq21 = _mm_mul_ps(iq2,jq1); |
164 | qq22 = _mm_mul_ps(iq2,jq2); |
165 | qq23 = _mm_mul_ps(iq2,jq3); |
166 | qq31 = _mm_mul_ps(iq3,jq1); |
167 | qq32 = _mm_mul_ps(iq3,jq2); |
168 | qq33 = _mm_mul_ps(iq3,jq3); |
169 | |
170 | /* Avoid stupid compiler warnings */ |
171 | jnrA = jnrB = jnrC = jnrD = 0; |
172 | j_coord_offsetA = 0; |
Value stored to 'j_coord_offsetA' is never read | |
173 | j_coord_offsetB = 0; |
174 | j_coord_offsetC = 0; |
175 | j_coord_offsetD = 0; |
176 | |
177 | outeriter = 0; |
178 | inneriter = 0; |
179 | |
180 | for(iidx=0;iidx<4*DIM3;iidx++) |
181 | { |
182 | scratch[iidx] = 0.0; |
183 | } |
184 | |
185 | /* Start outer loop over neighborlists */ |
186 | for(iidx=0; iidx<nri; iidx++) |
187 | { |
188 | /* Load shift vector for this list */ |
189 | i_shift_offset = DIM3*shiftidx[iidx]; |
190 | |
191 | /* Load limits for loop over neighbors */ |
192 | j_index_start = jindex[iidx]; |
193 | j_index_end = jindex[iidx+1]; |
194 | |
195 | /* Get outer coordinate index */ |
196 | inr = iinr[iidx]; |
197 | i_coord_offset = DIM3*inr; |
198 | |
199 | /* Load i particle coords and add shift vector */ |
200 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
201 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
202 | |
203 | fix0 = _mm_setzero_ps(); |
204 | fiy0 = _mm_setzero_ps(); |
205 | fiz0 = _mm_setzero_ps(); |
206 | fix1 = _mm_setzero_ps(); |
207 | fiy1 = _mm_setzero_ps(); |
208 | fiz1 = _mm_setzero_ps(); |
209 | fix2 = _mm_setzero_ps(); |
210 | fiy2 = _mm_setzero_ps(); |
211 | fiz2 = _mm_setzero_ps(); |
212 | fix3 = _mm_setzero_ps(); |
213 | fiy3 = _mm_setzero_ps(); |
214 | fiz3 = _mm_setzero_ps(); |
215 | |
216 | /* Reset potential sums */ |
217 | velecsum = _mm_setzero_ps(); |
218 | vvdwsum = _mm_setzero_ps(); |
219 | |
220 | /* Start inner kernel loop */ |
221 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
222 | { |
223 | |
224 | /* Get j neighbor index, and coordinate index */ |
225 | jnrA = jjnr[jidx]; |
226 | jnrB = jjnr[jidx+1]; |
227 | jnrC = jjnr[jidx+2]; |
228 | jnrD = jjnr[jidx+3]; |
229 | j_coord_offsetA = DIM3*jnrA; |
230 | j_coord_offsetB = DIM3*jnrB; |
231 | j_coord_offsetC = DIM3*jnrC; |
232 | j_coord_offsetD = DIM3*jnrD; |
233 | |
234 | /* load j atom coordinates */ |
235 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
236 | x+j_coord_offsetC,x+j_coord_offsetD, |
237 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
238 | &jy2,&jz2,&jx3,&jy3,&jz3); |
239 | |
240 | /* Calculate displacement vector */ |
241 | dx00 = _mm_sub_ps(ix0,jx0); |
242 | dy00 = _mm_sub_ps(iy0,jy0); |
243 | dz00 = _mm_sub_ps(iz0,jz0); |
244 | dx11 = _mm_sub_ps(ix1,jx1); |
245 | dy11 = _mm_sub_ps(iy1,jy1); |
246 | dz11 = _mm_sub_ps(iz1,jz1); |
247 | dx12 = _mm_sub_ps(ix1,jx2); |
248 | dy12 = _mm_sub_ps(iy1,jy2); |
249 | dz12 = _mm_sub_ps(iz1,jz2); |
250 | dx13 = _mm_sub_ps(ix1,jx3); |
251 | dy13 = _mm_sub_ps(iy1,jy3); |
252 | dz13 = _mm_sub_ps(iz1,jz3); |
253 | dx21 = _mm_sub_ps(ix2,jx1); |
254 | dy21 = _mm_sub_ps(iy2,jy1); |
255 | dz21 = _mm_sub_ps(iz2,jz1); |
256 | dx22 = _mm_sub_ps(ix2,jx2); |
257 | dy22 = _mm_sub_ps(iy2,jy2); |
258 | dz22 = _mm_sub_ps(iz2,jz2); |
259 | dx23 = _mm_sub_ps(ix2,jx3); |
260 | dy23 = _mm_sub_ps(iy2,jy3); |
261 | dz23 = _mm_sub_ps(iz2,jz3); |
262 | dx31 = _mm_sub_ps(ix3,jx1); |
263 | dy31 = _mm_sub_ps(iy3,jy1); |
264 | dz31 = _mm_sub_ps(iz3,jz1); |
265 | dx32 = _mm_sub_ps(ix3,jx2); |
266 | dy32 = _mm_sub_ps(iy3,jy2); |
267 | dz32 = _mm_sub_ps(iz3,jz2); |
268 | dx33 = _mm_sub_ps(ix3,jx3); |
269 | dy33 = _mm_sub_ps(iy3,jy3); |
270 | dz33 = _mm_sub_ps(iz3,jz3); |
271 | |
272 | /* Calculate squared distance and things based on it */ |
273 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
274 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
275 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
276 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
277 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
278 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
279 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
280 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
281 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
282 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
283 | |
284 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
285 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
286 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
287 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
288 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
289 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
290 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
291 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
292 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
293 | |
294 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
295 | |
296 | fjx0 = _mm_setzero_ps(); |
297 | fjy0 = _mm_setzero_ps(); |
298 | fjz0 = _mm_setzero_ps(); |
299 | fjx1 = _mm_setzero_ps(); |
300 | fjy1 = _mm_setzero_ps(); |
301 | fjz1 = _mm_setzero_ps(); |
302 | fjx2 = _mm_setzero_ps(); |
303 | fjy2 = _mm_setzero_ps(); |
304 | fjz2 = _mm_setzero_ps(); |
305 | fjx3 = _mm_setzero_ps(); |
306 | fjy3 = _mm_setzero_ps(); |
307 | fjz3 = _mm_setzero_ps(); |
308 | |
309 | /************************** |
310 | * CALCULATE INTERACTIONS * |
311 | **************************/ |
312 | |
313 | /* LENNARD-JONES DISPERSION/REPULSION */ |
314 | |
315 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
316 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
317 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
318 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
319 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
320 | |
321 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
322 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
323 | |
324 | fscal = fvdw; |
325 | |
326 | /* Calculate temporary vectorial force */ |
327 | tx = _mm_mul_ps(fscal,dx00); |
328 | ty = _mm_mul_ps(fscal,dy00); |
329 | tz = _mm_mul_ps(fscal,dz00); |
330 | |
331 | /* Update vectorial force */ |
332 | fix0 = _mm_add_ps(fix0,tx); |
333 | fiy0 = _mm_add_ps(fiy0,ty); |
334 | fiz0 = _mm_add_ps(fiz0,tz); |
335 | |
336 | fjx0 = _mm_add_ps(fjx0,tx); |
337 | fjy0 = _mm_add_ps(fjy0,ty); |
338 | fjz0 = _mm_add_ps(fjz0,tz); |
339 | |
340 | /************************** |
341 | * CALCULATE INTERACTIONS * |
342 | **************************/ |
343 | |
344 | r11 = _mm_mul_ps(rsq11,rinv11); |
345 | |
346 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
347 | rt = _mm_mul_ps(r11,vftabscale); |
348 | vfitab = _mm_cvttps_epi32(rt); |
349 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
350 | vfitab = _mm_slli_epi32(vfitab,2); |
351 | |
352 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
353 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
354 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
355 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
356 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
357 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
358 | Heps = _mm_mul_ps(vfeps,H); |
359 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
360 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
361 | velec = _mm_mul_ps(qq11,VV); |
362 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
363 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11))); |
364 | |
365 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
366 | velecsum = _mm_add_ps(velecsum,velec); |
367 | |
368 | fscal = felec; |
369 | |
370 | /* Calculate temporary vectorial force */ |
371 | tx = _mm_mul_ps(fscal,dx11); |
372 | ty = _mm_mul_ps(fscal,dy11); |
373 | tz = _mm_mul_ps(fscal,dz11); |
374 | |
375 | /* Update vectorial force */ |
376 | fix1 = _mm_add_ps(fix1,tx); |
377 | fiy1 = _mm_add_ps(fiy1,ty); |
378 | fiz1 = _mm_add_ps(fiz1,tz); |
379 | |
380 | fjx1 = _mm_add_ps(fjx1,tx); |
381 | fjy1 = _mm_add_ps(fjy1,ty); |
382 | fjz1 = _mm_add_ps(fjz1,tz); |
383 | |
384 | /************************** |
385 | * CALCULATE INTERACTIONS * |
386 | **************************/ |
387 | |
388 | r12 = _mm_mul_ps(rsq12,rinv12); |
389 | |
390 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
391 | rt = _mm_mul_ps(r12,vftabscale); |
392 | vfitab = _mm_cvttps_epi32(rt); |
393 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
394 | vfitab = _mm_slli_epi32(vfitab,2); |
395 | |
396 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
397 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
398 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
399 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
400 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
401 | _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); |
402 | Heps = _mm_mul_ps(vfeps,H); |
403 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
404 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
405 | velec = _mm_mul_ps(qq12,VV); |
406 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
407 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12))); |
408 | |
409 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
410 | velecsum = _mm_add_ps(velecsum,velec); |
411 | |
412 | fscal = felec; |
413 | |
414 | /* Calculate temporary vectorial force */ |
415 | tx = _mm_mul_ps(fscal,dx12); |
416 | ty = _mm_mul_ps(fscal,dy12); |
417 | tz = _mm_mul_ps(fscal,dz12); |
418 | |
419 | /* Update vectorial force */ |
420 | fix1 = _mm_add_ps(fix1,tx); |
421 | fiy1 = _mm_add_ps(fiy1,ty); |
422 | fiz1 = _mm_add_ps(fiz1,tz); |
423 | |
424 | fjx2 = _mm_add_ps(fjx2,tx); |
425 | fjy2 = _mm_add_ps(fjy2,ty); |
426 | fjz2 = _mm_add_ps(fjz2,tz); |
427 | |
428 | /************************** |
429 | * CALCULATE INTERACTIONS * |
430 | **************************/ |
431 | |
432 | r13 = _mm_mul_ps(rsq13,rinv13); |
433 | |
434 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
435 | rt = _mm_mul_ps(r13,vftabscale); |
436 | vfitab = _mm_cvttps_epi32(rt); |
437 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
438 | vfitab = _mm_slli_epi32(vfitab,2); |
439 | |
440 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
441 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
442 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
443 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
444 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
445 | _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); |
446 | Heps = _mm_mul_ps(vfeps,H); |
447 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
448 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
449 | velec = _mm_mul_ps(qq13,VV); |
450 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
451 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13))); |
452 | |
453 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
454 | velecsum = _mm_add_ps(velecsum,velec); |
455 | |
456 | fscal = felec; |
457 | |
458 | /* Calculate temporary vectorial force */ |
459 | tx = _mm_mul_ps(fscal,dx13); |
460 | ty = _mm_mul_ps(fscal,dy13); |
461 | tz = _mm_mul_ps(fscal,dz13); |
462 | |
463 | /* Update vectorial force */ |
464 | fix1 = _mm_add_ps(fix1,tx); |
465 | fiy1 = _mm_add_ps(fiy1,ty); |
466 | fiz1 = _mm_add_ps(fiz1,tz); |
467 | |
468 | fjx3 = _mm_add_ps(fjx3,tx); |
469 | fjy3 = _mm_add_ps(fjy3,ty); |
470 | fjz3 = _mm_add_ps(fjz3,tz); |
471 | |
472 | /************************** |
473 | * CALCULATE INTERACTIONS * |
474 | **************************/ |
475 | |
476 | r21 = _mm_mul_ps(rsq21,rinv21); |
477 | |
478 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
479 | rt = _mm_mul_ps(r21,vftabscale); |
480 | vfitab = _mm_cvttps_epi32(rt); |
481 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
482 | vfitab = _mm_slli_epi32(vfitab,2); |
483 | |
484 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
485 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
486 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
487 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
488 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
489 | _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); |
490 | Heps = _mm_mul_ps(vfeps,H); |
491 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
492 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
493 | velec = _mm_mul_ps(qq21,VV); |
494 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
495 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21))); |
496 | |
497 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
498 | velecsum = _mm_add_ps(velecsum,velec); |
499 | |
500 | fscal = felec; |
501 | |
502 | /* Calculate temporary vectorial force */ |
503 | tx = _mm_mul_ps(fscal,dx21); |
504 | ty = _mm_mul_ps(fscal,dy21); |
505 | tz = _mm_mul_ps(fscal,dz21); |
506 | |
507 | /* Update vectorial force */ |
508 | fix2 = _mm_add_ps(fix2,tx); |
509 | fiy2 = _mm_add_ps(fiy2,ty); |
510 | fiz2 = _mm_add_ps(fiz2,tz); |
511 | |
512 | fjx1 = _mm_add_ps(fjx1,tx); |
513 | fjy1 = _mm_add_ps(fjy1,ty); |
514 | fjz1 = _mm_add_ps(fjz1,tz); |
515 | |
516 | /************************** |
517 | * CALCULATE INTERACTIONS * |
518 | **************************/ |
519 | |
520 | r22 = _mm_mul_ps(rsq22,rinv22); |
521 | |
522 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
523 | rt = _mm_mul_ps(r22,vftabscale); |
524 | vfitab = _mm_cvttps_epi32(rt); |
525 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
526 | vfitab = _mm_slli_epi32(vfitab,2); |
527 | |
528 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
529 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
530 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
531 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
532 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
533 | _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); |
534 | Heps = _mm_mul_ps(vfeps,H); |
535 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
536 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
537 | velec = _mm_mul_ps(qq22,VV); |
538 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
539 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22))); |
540 | |
541 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
542 | velecsum = _mm_add_ps(velecsum,velec); |
543 | |
544 | fscal = felec; |
545 | |
546 | /* Calculate temporary vectorial force */ |
547 | tx = _mm_mul_ps(fscal,dx22); |
548 | ty = _mm_mul_ps(fscal,dy22); |
549 | tz = _mm_mul_ps(fscal,dz22); |
550 | |
551 | /* Update vectorial force */ |
552 | fix2 = _mm_add_ps(fix2,tx); |
553 | fiy2 = _mm_add_ps(fiy2,ty); |
554 | fiz2 = _mm_add_ps(fiz2,tz); |
555 | |
556 | fjx2 = _mm_add_ps(fjx2,tx); |
557 | fjy2 = _mm_add_ps(fjy2,ty); |
558 | fjz2 = _mm_add_ps(fjz2,tz); |
559 | |
560 | /************************** |
561 | * CALCULATE INTERACTIONS * |
562 | **************************/ |
563 | |
564 | r23 = _mm_mul_ps(rsq23,rinv23); |
565 | |
566 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
567 | rt = _mm_mul_ps(r23,vftabscale); |
568 | vfitab = _mm_cvttps_epi32(rt); |
569 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
570 | vfitab = _mm_slli_epi32(vfitab,2); |
571 | |
572 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
573 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
574 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
575 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
576 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
577 | _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); |
578 | Heps = _mm_mul_ps(vfeps,H); |
579 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
580 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
581 | velec = _mm_mul_ps(qq23,VV); |
582 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
583 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23))); |
584 | |
585 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
586 | velecsum = _mm_add_ps(velecsum,velec); |
587 | |
588 | fscal = felec; |
589 | |
590 | /* Calculate temporary vectorial force */ |
591 | tx = _mm_mul_ps(fscal,dx23); |
592 | ty = _mm_mul_ps(fscal,dy23); |
593 | tz = _mm_mul_ps(fscal,dz23); |
594 | |
595 | /* Update vectorial force */ |
596 | fix2 = _mm_add_ps(fix2,tx); |
597 | fiy2 = _mm_add_ps(fiy2,ty); |
598 | fiz2 = _mm_add_ps(fiz2,tz); |
599 | |
600 | fjx3 = _mm_add_ps(fjx3,tx); |
601 | fjy3 = _mm_add_ps(fjy3,ty); |
602 | fjz3 = _mm_add_ps(fjz3,tz); |
603 | |
604 | /************************** |
605 | * CALCULATE INTERACTIONS * |
606 | **************************/ |
607 | |
608 | r31 = _mm_mul_ps(rsq31,rinv31); |
609 | |
610 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
611 | rt = _mm_mul_ps(r31,vftabscale); |
612 | vfitab = _mm_cvttps_epi32(rt); |
613 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
614 | vfitab = _mm_slli_epi32(vfitab,2); |
615 | |
616 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
617 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
618 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
619 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
620 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
621 | _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); |
622 | Heps = _mm_mul_ps(vfeps,H); |
623 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
624 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
625 | velec = _mm_mul_ps(qq31,VV); |
626 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
627 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31))); |
628 | |
629 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
630 | velecsum = _mm_add_ps(velecsum,velec); |
631 | |
632 | fscal = felec; |
633 | |
634 | /* Calculate temporary vectorial force */ |
635 | tx = _mm_mul_ps(fscal,dx31); |
636 | ty = _mm_mul_ps(fscal,dy31); |
637 | tz = _mm_mul_ps(fscal,dz31); |
638 | |
639 | /* Update vectorial force */ |
640 | fix3 = _mm_add_ps(fix3,tx); |
641 | fiy3 = _mm_add_ps(fiy3,ty); |
642 | fiz3 = _mm_add_ps(fiz3,tz); |
643 | |
644 | fjx1 = _mm_add_ps(fjx1,tx); |
645 | fjy1 = _mm_add_ps(fjy1,ty); |
646 | fjz1 = _mm_add_ps(fjz1,tz); |
647 | |
648 | /************************** |
649 | * CALCULATE INTERACTIONS * |
650 | **************************/ |
651 | |
652 | r32 = _mm_mul_ps(rsq32,rinv32); |
653 | |
654 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
655 | rt = _mm_mul_ps(r32,vftabscale); |
656 | vfitab = _mm_cvttps_epi32(rt); |
657 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
658 | vfitab = _mm_slli_epi32(vfitab,2); |
659 | |
660 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
661 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
662 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
663 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
664 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
665 | _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); |
666 | Heps = _mm_mul_ps(vfeps,H); |
667 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
668 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
669 | velec = _mm_mul_ps(qq32,VV); |
670 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
671 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32))); |
672 | |
673 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
674 | velecsum = _mm_add_ps(velecsum,velec); |
675 | |
676 | fscal = felec; |
677 | |
678 | /* Calculate temporary vectorial force */ |
679 | tx = _mm_mul_ps(fscal,dx32); |
680 | ty = _mm_mul_ps(fscal,dy32); |
681 | tz = _mm_mul_ps(fscal,dz32); |
682 | |
683 | /* Update vectorial force */ |
684 | fix3 = _mm_add_ps(fix3,tx); |
685 | fiy3 = _mm_add_ps(fiy3,ty); |
686 | fiz3 = _mm_add_ps(fiz3,tz); |
687 | |
688 | fjx2 = _mm_add_ps(fjx2,tx); |
689 | fjy2 = _mm_add_ps(fjy2,ty); |
690 | fjz2 = _mm_add_ps(fjz2,tz); |
691 | |
692 | /************************** |
693 | * CALCULATE INTERACTIONS * |
694 | **************************/ |
695 | |
696 | r33 = _mm_mul_ps(rsq33,rinv33); |
697 | |
698 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
699 | rt = _mm_mul_ps(r33,vftabscale); |
700 | vfitab = _mm_cvttps_epi32(rt); |
701 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
702 | vfitab = _mm_slli_epi32(vfitab,2); |
703 | |
704 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
705 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
706 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
707 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
708 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
709 | _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); |
710 | Heps = _mm_mul_ps(vfeps,H); |
711 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
712 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
713 | velec = _mm_mul_ps(qq33,VV); |
714 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
715 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33))); |
716 | |
717 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
718 | velecsum = _mm_add_ps(velecsum,velec); |
719 | |
720 | fscal = felec; |
721 | |
722 | /* Calculate temporary vectorial force */ |
723 | tx = _mm_mul_ps(fscal,dx33); |
724 | ty = _mm_mul_ps(fscal,dy33); |
725 | tz = _mm_mul_ps(fscal,dz33); |
726 | |
727 | /* Update vectorial force */ |
728 | fix3 = _mm_add_ps(fix3,tx); |
729 | fiy3 = _mm_add_ps(fiy3,ty); |
730 | fiz3 = _mm_add_ps(fiz3,tz); |
731 | |
732 | fjx3 = _mm_add_ps(fjx3,tx); |
733 | fjy3 = _mm_add_ps(fjy3,ty); |
734 | fjz3 = _mm_add_ps(fjz3,tz); |
735 | |
736 | fjptrA = f+j_coord_offsetA; |
737 | fjptrB = f+j_coord_offsetB; |
738 | fjptrC = f+j_coord_offsetC; |
739 | fjptrD = f+j_coord_offsetD; |
740 | |
741 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
742 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
743 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
744 | |
745 | /* Inner loop uses 422 flops */ |
746 | } |
747 | |
748 | if(jidx<j_index_end) |
749 | { |
750 | |
751 | /* Get j neighbor index, and coordinate index */ |
752 | jnrlistA = jjnr[jidx]; |
753 | jnrlistB = jjnr[jidx+1]; |
754 | jnrlistC = jjnr[jidx+2]; |
755 | jnrlistD = jjnr[jidx+3]; |
756 | /* Sign of each element will be negative for non-real atoms. |
757 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
758 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
759 | */ |
760 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
761 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
762 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
763 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
764 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
765 | j_coord_offsetA = DIM3*jnrA; |
766 | j_coord_offsetB = DIM3*jnrB; |
767 | j_coord_offsetC = DIM3*jnrC; |
768 | j_coord_offsetD = DIM3*jnrD; |
769 | |
770 | /* load j atom coordinates */ |
771 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
772 | x+j_coord_offsetC,x+j_coord_offsetD, |
773 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
774 | &jy2,&jz2,&jx3,&jy3,&jz3); |
775 | |
776 | /* Calculate displacement vector */ |
777 | dx00 = _mm_sub_ps(ix0,jx0); |
778 | dy00 = _mm_sub_ps(iy0,jy0); |
779 | dz00 = _mm_sub_ps(iz0,jz0); |
780 | dx11 = _mm_sub_ps(ix1,jx1); |
781 | dy11 = _mm_sub_ps(iy1,jy1); |
782 | dz11 = _mm_sub_ps(iz1,jz1); |
783 | dx12 = _mm_sub_ps(ix1,jx2); |
784 | dy12 = _mm_sub_ps(iy1,jy2); |
785 | dz12 = _mm_sub_ps(iz1,jz2); |
786 | dx13 = _mm_sub_ps(ix1,jx3); |
787 | dy13 = _mm_sub_ps(iy1,jy3); |
788 | dz13 = _mm_sub_ps(iz1,jz3); |
789 | dx21 = _mm_sub_ps(ix2,jx1); |
790 | dy21 = _mm_sub_ps(iy2,jy1); |
791 | dz21 = _mm_sub_ps(iz2,jz1); |
792 | dx22 = _mm_sub_ps(ix2,jx2); |
793 | dy22 = _mm_sub_ps(iy2,jy2); |
794 | dz22 = _mm_sub_ps(iz2,jz2); |
795 | dx23 = _mm_sub_ps(ix2,jx3); |
796 | dy23 = _mm_sub_ps(iy2,jy3); |
797 | dz23 = _mm_sub_ps(iz2,jz3); |
798 | dx31 = _mm_sub_ps(ix3,jx1); |
799 | dy31 = _mm_sub_ps(iy3,jy1); |
800 | dz31 = _mm_sub_ps(iz3,jz1); |
801 | dx32 = _mm_sub_ps(ix3,jx2); |
802 | dy32 = _mm_sub_ps(iy3,jy2); |
803 | dz32 = _mm_sub_ps(iz3,jz2); |
804 | dx33 = _mm_sub_ps(ix3,jx3); |
805 | dy33 = _mm_sub_ps(iy3,jy3); |
806 | dz33 = _mm_sub_ps(iz3,jz3); |
807 | |
808 | /* Calculate squared distance and things based on it */ |
809 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
810 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
811 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
812 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
813 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
814 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
815 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
816 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
817 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
818 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
819 | |
820 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
821 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
822 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
823 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
824 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
825 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
826 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
827 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
828 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
829 | |
830 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
831 | |
832 | fjx0 = _mm_setzero_ps(); |
833 | fjy0 = _mm_setzero_ps(); |
834 | fjz0 = _mm_setzero_ps(); |
835 | fjx1 = _mm_setzero_ps(); |
836 | fjy1 = _mm_setzero_ps(); |
837 | fjz1 = _mm_setzero_ps(); |
838 | fjx2 = _mm_setzero_ps(); |
839 | fjy2 = _mm_setzero_ps(); |
840 | fjz2 = _mm_setzero_ps(); |
841 | fjx3 = _mm_setzero_ps(); |
842 | fjy3 = _mm_setzero_ps(); |
843 | fjz3 = _mm_setzero_ps(); |
844 | |
845 | /************************** |
846 | * CALCULATE INTERACTIONS * |
847 | **************************/ |
848 | |
849 | /* LENNARD-JONES DISPERSION/REPULSION */ |
850 | |
851 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
852 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
853 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
854 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
855 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
856 | |
857 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
858 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
859 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
860 | |
861 | fscal = fvdw; |
862 | |
863 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
864 | |
865 | /* Calculate temporary vectorial force */ |
866 | tx = _mm_mul_ps(fscal,dx00); |
867 | ty = _mm_mul_ps(fscal,dy00); |
868 | tz = _mm_mul_ps(fscal,dz00); |
869 | |
870 | /* Update vectorial force */ |
871 | fix0 = _mm_add_ps(fix0,tx); |
872 | fiy0 = _mm_add_ps(fiy0,ty); |
873 | fiz0 = _mm_add_ps(fiz0,tz); |
874 | |
875 | fjx0 = _mm_add_ps(fjx0,tx); |
876 | fjy0 = _mm_add_ps(fjy0,ty); |
877 | fjz0 = _mm_add_ps(fjz0,tz); |
878 | |
879 | /************************** |
880 | * CALCULATE INTERACTIONS * |
881 | **************************/ |
882 | |
883 | r11 = _mm_mul_ps(rsq11,rinv11); |
884 | r11 = _mm_andnot_ps(dummy_mask,r11); |
885 | |
886 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
887 | rt = _mm_mul_ps(r11,vftabscale); |
888 | vfitab = _mm_cvttps_epi32(rt); |
889 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
890 | vfitab = _mm_slli_epi32(vfitab,2); |
891 | |
892 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
893 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
894 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
895 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
896 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
897 | _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); |
898 | Heps = _mm_mul_ps(vfeps,H); |
899 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
900 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
901 | velec = _mm_mul_ps(qq11,VV); |
902 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
903 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11))); |
904 | |
905 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
906 | velec = _mm_andnot_ps(dummy_mask,velec); |
907 | velecsum = _mm_add_ps(velecsum,velec); |
908 | |
909 | fscal = felec; |
910 | |
911 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
912 | |
913 | /* Calculate temporary vectorial force */ |
914 | tx = _mm_mul_ps(fscal,dx11); |
915 | ty = _mm_mul_ps(fscal,dy11); |
916 | tz = _mm_mul_ps(fscal,dz11); |
917 | |
918 | /* Update vectorial force */ |
919 | fix1 = _mm_add_ps(fix1,tx); |
920 | fiy1 = _mm_add_ps(fiy1,ty); |
921 | fiz1 = _mm_add_ps(fiz1,tz); |
922 | |
923 | fjx1 = _mm_add_ps(fjx1,tx); |
924 | fjy1 = _mm_add_ps(fjy1,ty); |
925 | fjz1 = _mm_add_ps(fjz1,tz); |
926 | |
927 | /************************** |
928 | * CALCULATE INTERACTIONS * |
929 | **************************/ |
930 | |
931 | r12 = _mm_mul_ps(rsq12,rinv12); |
932 | r12 = _mm_andnot_ps(dummy_mask,r12); |
933 | |
934 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
935 | rt = _mm_mul_ps(r12,vftabscale); |
936 | vfitab = _mm_cvttps_epi32(rt); |
937 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
938 | vfitab = _mm_slli_epi32(vfitab,2); |
939 | |
940 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
941 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
942 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
943 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
944 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
945 | _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); |
946 | Heps = _mm_mul_ps(vfeps,H); |
947 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
948 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
949 | velec = _mm_mul_ps(qq12,VV); |
950 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
951 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12))); |
952 | |
953 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
954 | velec = _mm_andnot_ps(dummy_mask,velec); |
955 | velecsum = _mm_add_ps(velecsum,velec); |
956 | |
957 | fscal = felec; |
958 | |
959 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
960 | |
961 | /* Calculate temporary vectorial force */ |
962 | tx = _mm_mul_ps(fscal,dx12); |
963 | ty = _mm_mul_ps(fscal,dy12); |
964 | tz = _mm_mul_ps(fscal,dz12); |
965 | |
966 | /* Update vectorial force */ |
967 | fix1 = _mm_add_ps(fix1,tx); |
968 | fiy1 = _mm_add_ps(fiy1,ty); |
969 | fiz1 = _mm_add_ps(fiz1,tz); |
970 | |
971 | fjx2 = _mm_add_ps(fjx2,tx); |
972 | fjy2 = _mm_add_ps(fjy2,ty); |
973 | fjz2 = _mm_add_ps(fjz2,tz); |
974 | |
975 | /************************** |
976 | * CALCULATE INTERACTIONS * |
977 | **************************/ |
978 | |
979 | r13 = _mm_mul_ps(rsq13,rinv13); |
980 | r13 = _mm_andnot_ps(dummy_mask,r13); |
981 | |
982 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
983 | rt = _mm_mul_ps(r13,vftabscale); |
984 | vfitab = _mm_cvttps_epi32(rt); |
985 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
986 | vfitab = _mm_slli_epi32(vfitab,2); |
987 | |
988 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
989 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
990 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
991 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
992 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
993 | _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); |
994 | Heps = _mm_mul_ps(vfeps,H); |
995 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
996 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
997 | velec = _mm_mul_ps(qq13,VV); |
998 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
999 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13))); |
1000 | |
1001 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1002 | velec = _mm_andnot_ps(dummy_mask,velec); |
1003 | velecsum = _mm_add_ps(velecsum,velec); |
1004 | |
1005 | fscal = felec; |
1006 | |
1007 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1008 | |
1009 | /* Calculate temporary vectorial force */ |
1010 | tx = _mm_mul_ps(fscal,dx13); |
1011 | ty = _mm_mul_ps(fscal,dy13); |
1012 | tz = _mm_mul_ps(fscal,dz13); |
1013 | |
1014 | /* Update vectorial force */ |
1015 | fix1 = _mm_add_ps(fix1,tx); |
1016 | fiy1 = _mm_add_ps(fiy1,ty); |
1017 | fiz1 = _mm_add_ps(fiz1,tz); |
1018 | |
1019 | fjx3 = _mm_add_ps(fjx3,tx); |
1020 | fjy3 = _mm_add_ps(fjy3,ty); |
1021 | fjz3 = _mm_add_ps(fjz3,tz); |
1022 | |
1023 | /************************** |
1024 | * CALCULATE INTERACTIONS * |
1025 | **************************/ |
1026 | |
1027 | r21 = _mm_mul_ps(rsq21,rinv21); |
1028 | r21 = _mm_andnot_ps(dummy_mask,r21); |
1029 | |
1030 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1031 | rt = _mm_mul_ps(r21,vftabscale); |
1032 | vfitab = _mm_cvttps_epi32(rt); |
1033 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1034 | vfitab = _mm_slli_epi32(vfitab,2); |
1035 | |
1036 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1037 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1038 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1039 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1040 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1041 | _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); |
1042 | Heps = _mm_mul_ps(vfeps,H); |
1043 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1044 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1045 | velec = _mm_mul_ps(qq21,VV); |
1046 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1047 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21))); |
1048 | |
1049 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1050 | velec = _mm_andnot_ps(dummy_mask,velec); |
1051 | velecsum = _mm_add_ps(velecsum,velec); |
1052 | |
1053 | fscal = felec; |
1054 | |
1055 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1056 | |
1057 | /* Calculate temporary vectorial force */ |
1058 | tx = _mm_mul_ps(fscal,dx21); |
1059 | ty = _mm_mul_ps(fscal,dy21); |
1060 | tz = _mm_mul_ps(fscal,dz21); |
1061 | |
1062 | /* Update vectorial force */ |
1063 | fix2 = _mm_add_ps(fix2,tx); |
1064 | fiy2 = _mm_add_ps(fiy2,ty); |
1065 | fiz2 = _mm_add_ps(fiz2,tz); |
1066 | |
1067 | fjx1 = _mm_add_ps(fjx1,tx); |
1068 | fjy1 = _mm_add_ps(fjy1,ty); |
1069 | fjz1 = _mm_add_ps(fjz1,tz); |
1070 | |
1071 | /************************** |
1072 | * CALCULATE INTERACTIONS * |
1073 | **************************/ |
1074 | |
1075 | r22 = _mm_mul_ps(rsq22,rinv22); |
1076 | r22 = _mm_andnot_ps(dummy_mask,r22); |
1077 | |
1078 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1079 | rt = _mm_mul_ps(r22,vftabscale); |
1080 | vfitab = _mm_cvttps_epi32(rt); |
1081 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1082 | vfitab = _mm_slli_epi32(vfitab,2); |
1083 | |
1084 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1085 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1086 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1087 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1088 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1089 | _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); |
1090 | Heps = _mm_mul_ps(vfeps,H); |
1091 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1092 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1093 | velec = _mm_mul_ps(qq22,VV); |
1094 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1095 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22))); |
1096 | |
1097 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1098 | velec = _mm_andnot_ps(dummy_mask,velec); |
1099 | velecsum = _mm_add_ps(velecsum,velec); |
1100 | |
1101 | fscal = felec; |
1102 | |
1103 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1104 | |
1105 | /* Calculate temporary vectorial force */ |
1106 | tx = _mm_mul_ps(fscal,dx22); |
1107 | ty = _mm_mul_ps(fscal,dy22); |
1108 | tz = _mm_mul_ps(fscal,dz22); |
1109 | |
1110 | /* Update vectorial force */ |
1111 | fix2 = _mm_add_ps(fix2,tx); |
1112 | fiy2 = _mm_add_ps(fiy2,ty); |
1113 | fiz2 = _mm_add_ps(fiz2,tz); |
1114 | |
1115 | fjx2 = _mm_add_ps(fjx2,tx); |
1116 | fjy2 = _mm_add_ps(fjy2,ty); |
1117 | fjz2 = _mm_add_ps(fjz2,tz); |
1118 | |
1119 | /************************** |
1120 | * CALCULATE INTERACTIONS * |
1121 | **************************/ |
1122 | |
1123 | r23 = _mm_mul_ps(rsq23,rinv23); |
1124 | r23 = _mm_andnot_ps(dummy_mask,r23); |
1125 | |
1126 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1127 | rt = _mm_mul_ps(r23,vftabscale); |
1128 | vfitab = _mm_cvttps_epi32(rt); |
1129 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1130 | vfitab = _mm_slli_epi32(vfitab,2); |
1131 | |
1132 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1133 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1134 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1135 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1136 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1137 | _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); |
1138 | Heps = _mm_mul_ps(vfeps,H); |
1139 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1140 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1141 | velec = _mm_mul_ps(qq23,VV); |
1142 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1143 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23))); |
1144 | |
1145 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1146 | velec = _mm_andnot_ps(dummy_mask,velec); |
1147 | velecsum = _mm_add_ps(velecsum,velec); |
1148 | |
1149 | fscal = felec; |
1150 | |
1151 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1152 | |
1153 | /* Calculate temporary vectorial force */ |
1154 | tx = _mm_mul_ps(fscal,dx23); |
1155 | ty = _mm_mul_ps(fscal,dy23); |
1156 | tz = _mm_mul_ps(fscal,dz23); |
1157 | |
1158 | /* Update vectorial force */ |
1159 | fix2 = _mm_add_ps(fix2,tx); |
1160 | fiy2 = _mm_add_ps(fiy2,ty); |
1161 | fiz2 = _mm_add_ps(fiz2,tz); |
1162 | |
1163 | fjx3 = _mm_add_ps(fjx3,tx); |
1164 | fjy3 = _mm_add_ps(fjy3,ty); |
1165 | fjz3 = _mm_add_ps(fjz3,tz); |
1166 | |
1167 | /************************** |
1168 | * CALCULATE INTERACTIONS * |
1169 | **************************/ |
1170 | |
1171 | r31 = _mm_mul_ps(rsq31,rinv31); |
1172 | r31 = _mm_andnot_ps(dummy_mask,r31); |
1173 | |
1174 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1175 | rt = _mm_mul_ps(r31,vftabscale); |
1176 | vfitab = _mm_cvttps_epi32(rt); |
1177 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1178 | vfitab = _mm_slli_epi32(vfitab,2); |
1179 | |
1180 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1181 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1182 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1183 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1184 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1185 | _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); |
1186 | Heps = _mm_mul_ps(vfeps,H); |
1187 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1188 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1189 | velec = _mm_mul_ps(qq31,VV); |
1190 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1191 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31))); |
1192 | |
1193 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1194 | velec = _mm_andnot_ps(dummy_mask,velec); |
1195 | velecsum = _mm_add_ps(velecsum,velec); |
1196 | |
1197 | fscal = felec; |
1198 | |
1199 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1200 | |
1201 | /* Calculate temporary vectorial force */ |
1202 | tx = _mm_mul_ps(fscal,dx31); |
1203 | ty = _mm_mul_ps(fscal,dy31); |
1204 | tz = _mm_mul_ps(fscal,dz31); |
1205 | |
1206 | /* Update vectorial force */ |
1207 | fix3 = _mm_add_ps(fix3,tx); |
1208 | fiy3 = _mm_add_ps(fiy3,ty); |
1209 | fiz3 = _mm_add_ps(fiz3,tz); |
1210 | |
1211 | fjx1 = _mm_add_ps(fjx1,tx); |
1212 | fjy1 = _mm_add_ps(fjy1,ty); |
1213 | fjz1 = _mm_add_ps(fjz1,tz); |
1214 | |
1215 | /************************** |
1216 | * CALCULATE INTERACTIONS * |
1217 | **************************/ |
1218 | |
1219 | r32 = _mm_mul_ps(rsq32,rinv32); |
1220 | r32 = _mm_andnot_ps(dummy_mask,r32); |
1221 | |
1222 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1223 | rt = _mm_mul_ps(r32,vftabscale); |
1224 | vfitab = _mm_cvttps_epi32(rt); |
1225 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1226 | vfitab = _mm_slli_epi32(vfitab,2); |
1227 | |
1228 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1229 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1230 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1231 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1232 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1233 | _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); |
1234 | Heps = _mm_mul_ps(vfeps,H); |
1235 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1236 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1237 | velec = _mm_mul_ps(qq32,VV); |
1238 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1239 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32))); |
1240 | |
1241 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1242 | velec = _mm_andnot_ps(dummy_mask,velec); |
1243 | velecsum = _mm_add_ps(velecsum,velec); |
1244 | |
1245 | fscal = felec; |
1246 | |
1247 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1248 | |
1249 | /* Calculate temporary vectorial force */ |
1250 | tx = _mm_mul_ps(fscal,dx32); |
1251 | ty = _mm_mul_ps(fscal,dy32); |
1252 | tz = _mm_mul_ps(fscal,dz32); |
1253 | |
1254 | /* Update vectorial force */ |
1255 | fix3 = _mm_add_ps(fix3,tx); |
1256 | fiy3 = _mm_add_ps(fiy3,ty); |
1257 | fiz3 = _mm_add_ps(fiz3,tz); |
1258 | |
1259 | fjx2 = _mm_add_ps(fjx2,tx); |
1260 | fjy2 = _mm_add_ps(fjy2,ty); |
1261 | fjz2 = _mm_add_ps(fjz2,tz); |
1262 | |
1263 | /************************** |
1264 | * CALCULATE INTERACTIONS * |
1265 | **************************/ |
1266 | |
1267 | r33 = _mm_mul_ps(rsq33,rinv33); |
1268 | r33 = _mm_andnot_ps(dummy_mask,r33); |
1269 | |
1270 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1271 | rt = _mm_mul_ps(r33,vftabscale); |
1272 | vfitab = _mm_cvttps_epi32(rt); |
1273 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1274 | vfitab = _mm_slli_epi32(vfitab,2); |
1275 | |
1276 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1277 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1278 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1279 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1280 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1281 | _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); |
1282 | Heps = _mm_mul_ps(vfeps,H); |
1283 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1284 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
1285 | velec = _mm_mul_ps(qq33,VV); |
1286 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1287 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33))); |
1288 | |
1289 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1290 | velec = _mm_andnot_ps(dummy_mask,velec); |
1291 | velecsum = _mm_add_ps(velecsum,velec); |
1292 | |
1293 | fscal = felec; |
1294 | |
1295 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1296 | |
1297 | /* Calculate temporary vectorial force */ |
1298 | tx = _mm_mul_ps(fscal,dx33); |
1299 | ty = _mm_mul_ps(fscal,dy33); |
1300 | tz = _mm_mul_ps(fscal,dz33); |
1301 | |
1302 | /* Update vectorial force */ |
1303 | fix3 = _mm_add_ps(fix3,tx); |
1304 | fiy3 = _mm_add_ps(fiy3,ty); |
1305 | fiz3 = _mm_add_ps(fiz3,tz); |
1306 | |
1307 | fjx3 = _mm_add_ps(fjx3,tx); |
1308 | fjy3 = _mm_add_ps(fjy3,ty); |
1309 | fjz3 = _mm_add_ps(fjz3,tz); |
1310 | |
1311 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1312 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1313 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1314 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1315 | |
1316 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1317 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
1318 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
1319 | |
1320 | /* Inner loop uses 431 flops */ |
1321 | } |
1322 | |
1323 | /* End of innermost loop */ |
1324 | |
1325 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1326 | f+i_coord_offset,fshift+i_shift_offset); |
1327 | |
1328 | ggid = gid[iidx]; |
1329 | /* Update potential energies */ |
1330 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1331 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1332 | |
1333 | /* Increment number of inner iterations */ |
1334 | inneriter += j_index_end - j_index_start; |
1335 | |
1336 | /* Outer loop uses 26 flops */ |
1337 | } |
1338 | |
1339 | /* Increment number of outer iterations */ |
1340 | outeriter += nri; |
1341 | |
1342 | /* Update outer/inner flops */ |
1343 | |
1344 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*431)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*26 + inneriter*431; |
1345 | } |
1346 | /* |
1347 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_sse4_1_single |
1348 | * Electrostatics interaction: CubicSplineTable |
1349 | * VdW interaction: LennardJones |
1350 | * Geometry: Water4-Water4 |
1351 | * Calculate force/pot: Force |
1352 | */ |
1353 | void |
1354 | nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_sse4_1_single |
1355 | (t_nblist * gmx_restrict nlist, |
1356 | rvec * gmx_restrict xx, |
1357 | rvec * gmx_restrict ff, |
1358 | t_forcerec * gmx_restrict fr, |
1359 | t_mdatoms * gmx_restrict mdatoms, |
1360 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1361 | t_nrnb * gmx_restrict nrnb) |
1362 | { |
1363 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1364 | * just 0 for non-waters. |
1365 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1366 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1367 | */ |
1368 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1369 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1370 | int jnrA,jnrB,jnrC,jnrD; |
1371 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1372 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1373 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1374 | real rcutoff_scalar; |
1375 | real *shiftvec,*fshift,*x,*f; |
1376 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1377 | real scratch[4*DIM3]; |
1378 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1379 | int vdwioffset0; |
1380 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1381 | int vdwioffset1; |
1382 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1383 | int vdwioffset2; |
1384 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1385 | int vdwioffset3; |
1386 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
1387 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1388 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1389 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1390 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1391 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1392 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1393 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
1394 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
1395 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1396 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1397 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1398 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
1399 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1400 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1401 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
1402 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
1403 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
1404 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
1405 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1406 | real *charge; |
1407 | int nvdwtype; |
1408 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1409 | int *vdwtype; |
1410 | real *vdwparam; |
1411 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1412 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1413 | __m128i vfitab; |
1414 | __m128i ifour = _mm_set1_epi32(4); |
1415 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
1416 | real *vftab; |
1417 | __m128 dummy_mask,cutoff_mask; |
1418 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1419 | __m128 one = _mm_set1_ps(1.0); |
1420 | __m128 two = _mm_set1_ps(2.0); |
1421 | x = xx[0]; |
1422 | f = ff[0]; |
1423 | |
1424 | nri = nlist->nri; |
1425 | iinr = nlist->iinr; |
1426 | jindex = nlist->jindex; |
1427 | jjnr = nlist->jjnr; |
1428 | shiftidx = nlist->shift; |
1429 | gid = nlist->gid; |
1430 | shiftvec = fr->shift_vec[0]; |
1431 | fshift = fr->fshift[0]; |
1432 | facel = _mm_set1_ps(fr->epsfac); |
1433 | charge = mdatoms->chargeA; |
1434 | nvdwtype = fr->ntype; |
1435 | vdwparam = fr->nbfp; |
1436 | vdwtype = mdatoms->typeA; |
1437 | |
1438 | vftab = kernel_data->table_elec->data; |
1439 | vftabscale = _mm_set1_ps(kernel_data->table_elec->scale); |
1440 | |
1441 | /* Setup water-specific parameters */ |
1442 | inr = nlist->iinr[0]; |
1443 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1444 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1445 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
1446 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1447 | |
1448 | jq1 = _mm_set1_ps(charge[inr+1]); |
1449 | jq2 = _mm_set1_ps(charge[inr+2]); |
1450 | jq3 = _mm_set1_ps(charge[inr+3]); |
1451 | vdwjidx0A = 2*vdwtype[inr+0]; |
1452 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1453 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1454 | qq11 = _mm_mul_ps(iq1,jq1); |
1455 | qq12 = _mm_mul_ps(iq1,jq2); |
1456 | qq13 = _mm_mul_ps(iq1,jq3); |
1457 | qq21 = _mm_mul_ps(iq2,jq1); |
1458 | qq22 = _mm_mul_ps(iq2,jq2); |
1459 | qq23 = _mm_mul_ps(iq2,jq3); |
1460 | qq31 = _mm_mul_ps(iq3,jq1); |
1461 | qq32 = _mm_mul_ps(iq3,jq2); |
1462 | qq33 = _mm_mul_ps(iq3,jq3); |
1463 | |
1464 | /* Avoid stupid compiler warnings */ |
1465 | jnrA = jnrB = jnrC = jnrD = 0; |
1466 | j_coord_offsetA = 0; |
1467 | j_coord_offsetB = 0; |
1468 | j_coord_offsetC = 0; |
1469 | j_coord_offsetD = 0; |
1470 | |
1471 | outeriter = 0; |
1472 | inneriter = 0; |
1473 | |
1474 | for(iidx=0;iidx<4*DIM3;iidx++) |
1475 | { |
1476 | scratch[iidx] = 0.0; |
1477 | } |
1478 | |
1479 | /* Start outer loop over neighborlists */ |
1480 | for(iidx=0; iidx<nri; iidx++) |
1481 | { |
1482 | /* Load shift vector for this list */ |
1483 | i_shift_offset = DIM3*shiftidx[iidx]; |
1484 | |
1485 | /* Load limits for loop over neighbors */ |
1486 | j_index_start = jindex[iidx]; |
1487 | j_index_end = jindex[iidx+1]; |
1488 | |
1489 | /* Get outer coordinate index */ |
1490 | inr = iinr[iidx]; |
1491 | i_coord_offset = DIM3*inr; |
1492 | |
1493 | /* Load i particle coords and add shift vector */ |
1494 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1495 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
1496 | |
1497 | fix0 = _mm_setzero_ps(); |
1498 | fiy0 = _mm_setzero_ps(); |
1499 | fiz0 = _mm_setzero_ps(); |
1500 | fix1 = _mm_setzero_ps(); |
1501 | fiy1 = _mm_setzero_ps(); |
1502 | fiz1 = _mm_setzero_ps(); |
1503 | fix2 = _mm_setzero_ps(); |
1504 | fiy2 = _mm_setzero_ps(); |
1505 | fiz2 = _mm_setzero_ps(); |
1506 | fix3 = _mm_setzero_ps(); |
1507 | fiy3 = _mm_setzero_ps(); |
1508 | fiz3 = _mm_setzero_ps(); |
1509 | |
1510 | /* Start inner kernel loop */ |
1511 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1512 | { |
1513 | |
1514 | /* Get j neighbor index, and coordinate index */ |
1515 | jnrA = jjnr[jidx]; |
1516 | jnrB = jjnr[jidx+1]; |
1517 | jnrC = jjnr[jidx+2]; |
1518 | jnrD = jjnr[jidx+3]; |
1519 | j_coord_offsetA = DIM3*jnrA; |
1520 | j_coord_offsetB = DIM3*jnrB; |
1521 | j_coord_offsetC = DIM3*jnrC; |
1522 | j_coord_offsetD = DIM3*jnrD; |
1523 | |
1524 | /* load j atom coordinates */ |
1525 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1526 | x+j_coord_offsetC,x+j_coord_offsetD, |
1527 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
1528 | &jy2,&jz2,&jx3,&jy3,&jz3); |
1529 | |
1530 | /* Calculate displacement vector */ |
1531 | dx00 = _mm_sub_ps(ix0,jx0); |
1532 | dy00 = _mm_sub_ps(iy0,jy0); |
1533 | dz00 = _mm_sub_ps(iz0,jz0); |
1534 | dx11 = _mm_sub_ps(ix1,jx1); |
1535 | dy11 = _mm_sub_ps(iy1,jy1); |
1536 | dz11 = _mm_sub_ps(iz1,jz1); |
1537 | dx12 = _mm_sub_ps(ix1,jx2); |
1538 | dy12 = _mm_sub_ps(iy1,jy2); |
1539 | dz12 = _mm_sub_ps(iz1,jz2); |
1540 | dx13 = _mm_sub_ps(ix1,jx3); |
1541 | dy13 = _mm_sub_ps(iy1,jy3); |
1542 | dz13 = _mm_sub_ps(iz1,jz3); |
1543 | dx21 = _mm_sub_ps(ix2,jx1); |
1544 | dy21 = _mm_sub_ps(iy2,jy1); |
1545 | dz21 = _mm_sub_ps(iz2,jz1); |
1546 | dx22 = _mm_sub_ps(ix2,jx2); |
1547 | dy22 = _mm_sub_ps(iy2,jy2); |
1548 | dz22 = _mm_sub_ps(iz2,jz2); |
1549 | dx23 = _mm_sub_ps(ix2,jx3); |
1550 | dy23 = _mm_sub_ps(iy2,jy3); |
1551 | dz23 = _mm_sub_ps(iz2,jz3); |
1552 | dx31 = _mm_sub_ps(ix3,jx1); |
1553 | dy31 = _mm_sub_ps(iy3,jy1); |
1554 | dz31 = _mm_sub_ps(iz3,jz1); |
1555 | dx32 = _mm_sub_ps(ix3,jx2); |
1556 | dy32 = _mm_sub_ps(iy3,jy2); |
1557 | dz32 = _mm_sub_ps(iz3,jz2); |
1558 | dx33 = _mm_sub_ps(ix3,jx3); |
1559 | dy33 = _mm_sub_ps(iy3,jy3); |
1560 | dz33 = _mm_sub_ps(iz3,jz3); |
1561 | |
1562 | /* Calculate squared distance and things based on it */ |
1563 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1564 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1565 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1566 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
1567 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1568 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1569 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
1570 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
1571 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
1572 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
1573 | |
1574 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1575 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1576 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
1577 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1578 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1579 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
1580 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
1581 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
1582 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
1583 | |
1584 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
1585 | |
1586 | fjx0 = _mm_setzero_ps(); |
1587 | fjy0 = _mm_setzero_ps(); |
1588 | fjz0 = _mm_setzero_ps(); |
1589 | fjx1 = _mm_setzero_ps(); |
1590 | fjy1 = _mm_setzero_ps(); |
1591 | fjz1 = _mm_setzero_ps(); |
1592 | fjx2 = _mm_setzero_ps(); |
1593 | fjy2 = _mm_setzero_ps(); |
1594 | fjz2 = _mm_setzero_ps(); |
1595 | fjx3 = _mm_setzero_ps(); |
1596 | fjy3 = _mm_setzero_ps(); |
1597 | fjz3 = _mm_setzero_ps(); |
1598 | |
1599 | /************************** |
1600 | * CALCULATE INTERACTIONS * |
1601 | **************************/ |
1602 | |
1603 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1604 | |
1605 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1606 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1607 | |
1608 | fscal = fvdw; |
1609 | |
1610 | /* Calculate temporary vectorial force */ |
1611 | tx = _mm_mul_ps(fscal,dx00); |
1612 | ty = _mm_mul_ps(fscal,dy00); |
1613 | tz = _mm_mul_ps(fscal,dz00); |
1614 | |
1615 | /* Update vectorial force */ |
1616 | fix0 = _mm_add_ps(fix0,tx); |
1617 | fiy0 = _mm_add_ps(fiy0,ty); |
1618 | fiz0 = _mm_add_ps(fiz0,tz); |
1619 | |
1620 | fjx0 = _mm_add_ps(fjx0,tx); |
1621 | fjy0 = _mm_add_ps(fjy0,ty); |
1622 | fjz0 = _mm_add_ps(fjz0,tz); |
1623 | |
1624 | /************************** |
1625 | * CALCULATE INTERACTIONS * |
1626 | **************************/ |
1627 | |
1628 | r11 = _mm_mul_ps(rsq11,rinv11); |
1629 | |
1630 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1631 | rt = _mm_mul_ps(r11,vftabscale); |
1632 | vfitab = _mm_cvttps_epi32(rt); |
1633 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1634 | vfitab = _mm_slli_epi32(vfitab,2); |
1635 | |
1636 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1637 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1638 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1639 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1640 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1641 | _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); |
1642 | Heps = _mm_mul_ps(vfeps,H); |
1643 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1644 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1645 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11))); |
1646 | |
1647 | fscal = felec; |
1648 | |
1649 | /* Calculate temporary vectorial force */ |
1650 | tx = _mm_mul_ps(fscal,dx11); |
1651 | ty = _mm_mul_ps(fscal,dy11); |
1652 | tz = _mm_mul_ps(fscal,dz11); |
1653 | |
1654 | /* Update vectorial force */ |
1655 | fix1 = _mm_add_ps(fix1,tx); |
1656 | fiy1 = _mm_add_ps(fiy1,ty); |
1657 | fiz1 = _mm_add_ps(fiz1,tz); |
1658 | |
1659 | fjx1 = _mm_add_ps(fjx1,tx); |
1660 | fjy1 = _mm_add_ps(fjy1,ty); |
1661 | fjz1 = _mm_add_ps(fjz1,tz); |
1662 | |
1663 | /************************** |
1664 | * CALCULATE INTERACTIONS * |
1665 | **************************/ |
1666 | |
1667 | r12 = _mm_mul_ps(rsq12,rinv12); |
1668 | |
1669 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1670 | rt = _mm_mul_ps(r12,vftabscale); |
1671 | vfitab = _mm_cvttps_epi32(rt); |
1672 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1673 | vfitab = _mm_slli_epi32(vfitab,2); |
1674 | |
1675 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1676 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1677 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1678 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1679 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1680 | _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); |
1681 | Heps = _mm_mul_ps(vfeps,H); |
1682 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1683 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1684 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12))); |
1685 | |
1686 | fscal = felec; |
1687 | |
1688 | /* Calculate temporary vectorial force */ |
1689 | tx = _mm_mul_ps(fscal,dx12); |
1690 | ty = _mm_mul_ps(fscal,dy12); |
1691 | tz = _mm_mul_ps(fscal,dz12); |
1692 | |
1693 | /* Update vectorial force */ |
1694 | fix1 = _mm_add_ps(fix1,tx); |
1695 | fiy1 = _mm_add_ps(fiy1,ty); |
1696 | fiz1 = _mm_add_ps(fiz1,tz); |
1697 | |
1698 | fjx2 = _mm_add_ps(fjx2,tx); |
1699 | fjy2 = _mm_add_ps(fjy2,ty); |
1700 | fjz2 = _mm_add_ps(fjz2,tz); |
1701 | |
1702 | /************************** |
1703 | * CALCULATE INTERACTIONS * |
1704 | **************************/ |
1705 | |
1706 | r13 = _mm_mul_ps(rsq13,rinv13); |
1707 | |
1708 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1709 | rt = _mm_mul_ps(r13,vftabscale); |
1710 | vfitab = _mm_cvttps_epi32(rt); |
1711 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1712 | vfitab = _mm_slli_epi32(vfitab,2); |
1713 | |
1714 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1715 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1716 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1717 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1718 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1719 | _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); |
1720 | Heps = _mm_mul_ps(vfeps,H); |
1721 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1722 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1723 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13))); |
1724 | |
1725 | fscal = felec; |
1726 | |
1727 | /* Calculate temporary vectorial force */ |
1728 | tx = _mm_mul_ps(fscal,dx13); |
1729 | ty = _mm_mul_ps(fscal,dy13); |
1730 | tz = _mm_mul_ps(fscal,dz13); |
1731 | |
1732 | /* Update vectorial force */ |
1733 | fix1 = _mm_add_ps(fix1,tx); |
1734 | fiy1 = _mm_add_ps(fiy1,ty); |
1735 | fiz1 = _mm_add_ps(fiz1,tz); |
1736 | |
1737 | fjx3 = _mm_add_ps(fjx3,tx); |
1738 | fjy3 = _mm_add_ps(fjy3,ty); |
1739 | fjz3 = _mm_add_ps(fjz3,tz); |
1740 | |
1741 | /************************** |
1742 | * CALCULATE INTERACTIONS * |
1743 | **************************/ |
1744 | |
1745 | r21 = _mm_mul_ps(rsq21,rinv21); |
1746 | |
1747 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1748 | rt = _mm_mul_ps(r21,vftabscale); |
1749 | vfitab = _mm_cvttps_epi32(rt); |
1750 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1751 | vfitab = _mm_slli_epi32(vfitab,2); |
1752 | |
1753 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1754 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1755 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1756 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1757 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1758 | _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); |
1759 | Heps = _mm_mul_ps(vfeps,H); |
1760 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1761 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1762 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21))); |
1763 | |
1764 | fscal = felec; |
1765 | |
1766 | /* Calculate temporary vectorial force */ |
1767 | tx = _mm_mul_ps(fscal,dx21); |
1768 | ty = _mm_mul_ps(fscal,dy21); |
1769 | tz = _mm_mul_ps(fscal,dz21); |
1770 | |
1771 | /* Update vectorial force */ |
1772 | fix2 = _mm_add_ps(fix2,tx); |
1773 | fiy2 = _mm_add_ps(fiy2,ty); |
1774 | fiz2 = _mm_add_ps(fiz2,tz); |
1775 | |
1776 | fjx1 = _mm_add_ps(fjx1,tx); |
1777 | fjy1 = _mm_add_ps(fjy1,ty); |
1778 | fjz1 = _mm_add_ps(fjz1,tz); |
1779 | |
1780 | /************************** |
1781 | * CALCULATE INTERACTIONS * |
1782 | **************************/ |
1783 | |
1784 | r22 = _mm_mul_ps(rsq22,rinv22); |
1785 | |
1786 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1787 | rt = _mm_mul_ps(r22,vftabscale); |
1788 | vfitab = _mm_cvttps_epi32(rt); |
1789 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1790 | vfitab = _mm_slli_epi32(vfitab,2); |
1791 | |
1792 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1793 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1794 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1795 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1796 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1797 | _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); |
1798 | Heps = _mm_mul_ps(vfeps,H); |
1799 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1800 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1801 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22))); |
1802 | |
1803 | fscal = felec; |
1804 | |
1805 | /* Calculate temporary vectorial force */ |
1806 | tx = _mm_mul_ps(fscal,dx22); |
1807 | ty = _mm_mul_ps(fscal,dy22); |
1808 | tz = _mm_mul_ps(fscal,dz22); |
1809 | |
1810 | /* Update vectorial force */ |
1811 | fix2 = _mm_add_ps(fix2,tx); |
1812 | fiy2 = _mm_add_ps(fiy2,ty); |
1813 | fiz2 = _mm_add_ps(fiz2,tz); |
1814 | |
1815 | fjx2 = _mm_add_ps(fjx2,tx); |
1816 | fjy2 = _mm_add_ps(fjy2,ty); |
1817 | fjz2 = _mm_add_ps(fjz2,tz); |
1818 | |
1819 | /************************** |
1820 | * CALCULATE INTERACTIONS * |
1821 | **************************/ |
1822 | |
1823 | r23 = _mm_mul_ps(rsq23,rinv23); |
1824 | |
1825 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1826 | rt = _mm_mul_ps(r23,vftabscale); |
1827 | vfitab = _mm_cvttps_epi32(rt); |
1828 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1829 | vfitab = _mm_slli_epi32(vfitab,2); |
1830 | |
1831 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1832 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1833 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1834 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1835 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1836 | _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); |
1837 | Heps = _mm_mul_ps(vfeps,H); |
1838 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1839 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1840 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23))); |
1841 | |
1842 | fscal = felec; |
1843 | |
1844 | /* Calculate temporary vectorial force */ |
1845 | tx = _mm_mul_ps(fscal,dx23); |
1846 | ty = _mm_mul_ps(fscal,dy23); |
1847 | tz = _mm_mul_ps(fscal,dz23); |
1848 | |
1849 | /* Update vectorial force */ |
1850 | fix2 = _mm_add_ps(fix2,tx); |
1851 | fiy2 = _mm_add_ps(fiy2,ty); |
1852 | fiz2 = _mm_add_ps(fiz2,tz); |
1853 | |
1854 | fjx3 = _mm_add_ps(fjx3,tx); |
1855 | fjy3 = _mm_add_ps(fjy3,ty); |
1856 | fjz3 = _mm_add_ps(fjz3,tz); |
1857 | |
1858 | /************************** |
1859 | * CALCULATE INTERACTIONS * |
1860 | **************************/ |
1861 | |
1862 | r31 = _mm_mul_ps(rsq31,rinv31); |
1863 | |
1864 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1865 | rt = _mm_mul_ps(r31,vftabscale); |
1866 | vfitab = _mm_cvttps_epi32(rt); |
1867 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1868 | vfitab = _mm_slli_epi32(vfitab,2); |
1869 | |
1870 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1871 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1872 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1873 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1874 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1875 | _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); |
1876 | Heps = _mm_mul_ps(vfeps,H); |
1877 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1878 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1879 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31))); |
1880 | |
1881 | fscal = felec; |
1882 | |
1883 | /* Calculate temporary vectorial force */ |
1884 | tx = _mm_mul_ps(fscal,dx31); |
1885 | ty = _mm_mul_ps(fscal,dy31); |
1886 | tz = _mm_mul_ps(fscal,dz31); |
1887 | |
1888 | /* Update vectorial force */ |
1889 | fix3 = _mm_add_ps(fix3,tx); |
1890 | fiy3 = _mm_add_ps(fiy3,ty); |
1891 | fiz3 = _mm_add_ps(fiz3,tz); |
1892 | |
1893 | fjx1 = _mm_add_ps(fjx1,tx); |
1894 | fjy1 = _mm_add_ps(fjy1,ty); |
1895 | fjz1 = _mm_add_ps(fjz1,tz); |
1896 | |
1897 | /************************** |
1898 | * CALCULATE INTERACTIONS * |
1899 | **************************/ |
1900 | |
1901 | r32 = _mm_mul_ps(rsq32,rinv32); |
1902 | |
1903 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1904 | rt = _mm_mul_ps(r32,vftabscale); |
1905 | vfitab = _mm_cvttps_epi32(rt); |
1906 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1907 | vfitab = _mm_slli_epi32(vfitab,2); |
1908 | |
1909 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1910 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1911 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1912 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1913 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1914 | _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); |
1915 | Heps = _mm_mul_ps(vfeps,H); |
1916 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1917 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1918 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32))); |
1919 | |
1920 | fscal = felec; |
1921 | |
1922 | /* Calculate temporary vectorial force */ |
1923 | tx = _mm_mul_ps(fscal,dx32); |
1924 | ty = _mm_mul_ps(fscal,dy32); |
1925 | tz = _mm_mul_ps(fscal,dz32); |
1926 | |
1927 | /* Update vectorial force */ |
1928 | fix3 = _mm_add_ps(fix3,tx); |
1929 | fiy3 = _mm_add_ps(fiy3,ty); |
1930 | fiz3 = _mm_add_ps(fiz3,tz); |
1931 | |
1932 | fjx2 = _mm_add_ps(fjx2,tx); |
1933 | fjy2 = _mm_add_ps(fjy2,ty); |
1934 | fjz2 = _mm_add_ps(fjz2,tz); |
1935 | |
1936 | /************************** |
1937 | * CALCULATE INTERACTIONS * |
1938 | **************************/ |
1939 | |
1940 | r33 = _mm_mul_ps(rsq33,rinv33); |
1941 | |
1942 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1943 | rt = _mm_mul_ps(r33,vftabscale); |
1944 | vfitab = _mm_cvttps_epi32(rt); |
1945 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1946 | vfitab = _mm_slli_epi32(vfitab,2); |
1947 | |
1948 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1949 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1950 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1951 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1952 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1953 | _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); |
1954 | Heps = _mm_mul_ps(vfeps,H); |
1955 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1956 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1957 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33))); |
1958 | |
1959 | fscal = felec; |
1960 | |
1961 | /* Calculate temporary vectorial force */ |
1962 | tx = _mm_mul_ps(fscal,dx33); |
1963 | ty = _mm_mul_ps(fscal,dy33); |
1964 | tz = _mm_mul_ps(fscal,dz33); |
1965 | |
1966 | /* Update vectorial force */ |
1967 | fix3 = _mm_add_ps(fix3,tx); |
1968 | fiy3 = _mm_add_ps(fiy3,ty); |
1969 | fiz3 = _mm_add_ps(fiz3,tz); |
1970 | |
1971 | fjx3 = _mm_add_ps(fjx3,tx); |
1972 | fjy3 = _mm_add_ps(fjy3,ty); |
1973 | fjz3 = _mm_add_ps(fjz3,tz); |
1974 | |
1975 | fjptrA = f+j_coord_offsetA; |
1976 | fjptrB = f+j_coord_offsetB; |
1977 | fjptrC = f+j_coord_offsetC; |
1978 | fjptrD = f+j_coord_offsetD; |
1979 | |
1980 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1981 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
1982 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
1983 | |
1984 | /* Inner loop uses 381 flops */ |
1985 | } |
1986 | |
1987 | if(jidx<j_index_end) |
1988 | { |
1989 | |
1990 | /* Get j neighbor index, and coordinate index */ |
1991 | jnrlistA = jjnr[jidx]; |
1992 | jnrlistB = jjnr[jidx+1]; |
1993 | jnrlistC = jjnr[jidx+2]; |
1994 | jnrlistD = jjnr[jidx+3]; |
1995 | /* Sign of each element will be negative for non-real atoms. |
1996 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1997 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1998 | */ |
1999 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
2000 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
2001 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
2002 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
2003 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
2004 | j_coord_offsetA = DIM3*jnrA; |
2005 | j_coord_offsetB = DIM3*jnrB; |
2006 | j_coord_offsetC = DIM3*jnrC; |
2007 | j_coord_offsetD = DIM3*jnrD; |
2008 | |
2009 | /* load j atom coordinates */ |
2010 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
2011 | x+j_coord_offsetC,x+j_coord_offsetD, |
2012 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
2013 | &jy2,&jz2,&jx3,&jy3,&jz3); |
2014 | |
2015 | /* Calculate displacement vector */ |
2016 | dx00 = _mm_sub_ps(ix0,jx0); |
2017 | dy00 = _mm_sub_ps(iy0,jy0); |
2018 | dz00 = _mm_sub_ps(iz0,jz0); |
2019 | dx11 = _mm_sub_ps(ix1,jx1); |
2020 | dy11 = _mm_sub_ps(iy1,jy1); |
2021 | dz11 = _mm_sub_ps(iz1,jz1); |
2022 | dx12 = _mm_sub_ps(ix1,jx2); |
2023 | dy12 = _mm_sub_ps(iy1,jy2); |
2024 | dz12 = _mm_sub_ps(iz1,jz2); |
2025 | dx13 = _mm_sub_ps(ix1,jx3); |
2026 | dy13 = _mm_sub_ps(iy1,jy3); |
2027 | dz13 = _mm_sub_ps(iz1,jz3); |
2028 | dx21 = _mm_sub_ps(ix2,jx1); |
2029 | dy21 = _mm_sub_ps(iy2,jy1); |
2030 | dz21 = _mm_sub_ps(iz2,jz1); |
2031 | dx22 = _mm_sub_ps(ix2,jx2); |
2032 | dy22 = _mm_sub_ps(iy2,jy2); |
2033 | dz22 = _mm_sub_ps(iz2,jz2); |
2034 | dx23 = _mm_sub_ps(ix2,jx3); |
2035 | dy23 = _mm_sub_ps(iy2,jy3); |
2036 | dz23 = _mm_sub_ps(iz2,jz3); |
2037 | dx31 = _mm_sub_ps(ix3,jx1); |
2038 | dy31 = _mm_sub_ps(iy3,jy1); |
2039 | dz31 = _mm_sub_ps(iz3,jz1); |
2040 | dx32 = _mm_sub_ps(ix3,jx2); |
2041 | dy32 = _mm_sub_ps(iy3,jy2); |
2042 | dz32 = _mm_sub_ps(iz3,jz2); |
2043 | dx33 = _mm_sub_ps(ix3,jx3); |
2044 | dy33 = _mm_sub_ps(iy3,jy3); |
2045 | dz33 = _mm_sub_ps(iz3,jz3); |
2046 | |
2047 | /* Calculate squared distance and things based on it */ |
2048 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
2049 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
2050 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
2051 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
2052 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
2053 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
2054 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
2055 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
2056 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
2057 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
2058 | |
2059 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
2060 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
2061 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
2062 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
2063 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
2064 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
2065 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
2066 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
2067 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
2068 | |
2069 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
2070 | |
2071 | fjx0 = _mm_setzero_ps(); |
2072 | fjy0 = _mm_setzero_ps(); |
2073 | fjz0 = _mm_setzero_ps(); |
2074 | fjx1 = _mm_setzero_ps(); |
2075 | fjy1 = _mm_setzero_ps(); |
2076 | fjz1 = _mm_setzero_ps(); |
2077 | fjx2 = _mm_setzero_ps(); |
2078 | fjy2 = _mm_setzero_ps(); |
2079 | fjz2 = _mm_setzero_ps(); |
2080 | fjx3 = _mm_setzero_ps(); |
2081 | fjy3 = _mm_setzero_ps(); |
2082 | fjz3 = _mm_setzero_ps(); |
2083 | |
2084 | /************************** |
2085 | * CALCULATE INTERACTIONS * |
2086 | **************************/ |
2087 | |
2088 | /* LENNARD-JONES DISPERSION/REPULSION */ |
2089 | |
2090 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
2091 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
2092 | |
2093 | fscal = fvdw; |
2094 | |
2095 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2096 | |
2097 | /* Calculate temporary vectorial force */ |
2098 | tx = _mm_mul_ps(fscal,dx00); |
2099 | ty = _mm_mul_ps(fscal,dy00); |
2100 | tz = _mm_mul_ps(fscal,dz00); |
2101 | |
2102 | /* Update vectorial force */ |
2103 | fix0 = _mm_add_ps(fix0,tx); |
2104 | fiy0 = _mm_add_ps(fiy0,ty); |
2105 | fiz0 = _mm_add_ps(fiz0,tz); |
2106 | |
2107 | fjx0 = _mm_add_ps(fjx0,tx); |
2108 | fjy0 = _mm_add_ps(fjy0,ty); |
2109 | fjz0 = _mm_add_ps(fjz0,tz); |
2110 | |
2111 | /************************** |
2112 | * CALCULATE INTERACTIONS * |
2113 | **************************/ |
2114 | |
2115 | r11 = _mm_mul_ps(rsq11,rinv11); |
2116 | r11 = _mm_andnot_ps(dummy_mask,r11); |
2117 | |
2118 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2119 | rt = _mm_mul_ps(r11,vftabscale); |
2120 | vfitab = _mm_cvttps_epi32(rt); |
2121 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2122 | vfitab = _mm_slli_epi32(vfitab,2); |
2123 | |
2124 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2125 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2126 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2127 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2128 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2129 | _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); |
2130 | Heps = _mm_mul_ps(vfeps,H); |
2131 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2132 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2133 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11))); |
2134 | |
2135 | fscal = felec; |
2136 | |
2137 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2138 | |
2139 | /* Calculate temporary vectorial force */ |
2140 | tx = _mm_mul_ps(fscal,dx11); |
2141 | ty = _mm_mul_ps(fscal,dy11); |
2142 | tz = _mm_mul_ps(fscal,dz11); |
2143 | |
2144 | /* Update vectorial force */ |
2145 | fix1 = _mm_add_ps(fix1,tx); |
2146 | fiy1 = _mm_add_ps(fiy1,ty); |
2147 | fiz1 = _mm_add_ps(fiz1,tz); |
2148 | |
2149 | fjx1 = _mm_add_ps(fjx1,tx); |
2150 | fjy1 = _mm_add_ps(fjy1,ty); |
2151 | fjz1 = _mm_add_ps(fjz1,tz); |
2152 | |
2153 | /************************** |
2154 | * CALCULATE INTERACTIONS * |
2155 | **************************/ |
2156 | |
2157 | r12 = _mm_mul_ps(rsq12,rinv12); |
2158 | r12 = _mm_andnot_ps(dummy_mask,r12); |
2159 | |
2160 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2161 | rt = _mm_mul_ps(r12,vftabscale); |
2162 | vfitab = _mm_cvttps_epi32(rt); |
2163 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2164 | vfitab = _mm_slli_epi32(vfitab,2); |
2165 | |
2166 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2167 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2168 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2169 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2170 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2171 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
2172 | Heps = _mm_mul_ps(vfeps,H); |
2173 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2174 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2175 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12))); |
2176 | |
2177 | fscal = felec; |
2178 | |
2179 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2180 | |
2181 | /* Calculate temporary vectorial force */ |
2182 | tx = _mm_mul_ps(fscal,dx12); |
2183 | ty = _mm_mul_ps(fscal,dy12); |
2184 | tz = _mm_mul_ps(fscal,dz12); |
2185 | |
2186 | /* Update vectorial force */ |
2187 | fix1 = _mm_add_ps(fix1,tx); |
2188 | fiy1 = _mm_add_ps(fiy1,ty); |
2189 | fiz1 = _mm_add_ps(fiz1,tz); |
2190 | |
2191 | fjx2 = _mm_add_ps(fjx2,tx); |
2192 | fjy2 = _mm_add_ps(fjy2,ty); |
2193 | fjz2 = _mm_add_ps(fjz2,tz); |
2194 | |
2195 | /************************** |
2196 | * CALCULATE INTERACTIONS * |
2197 | **************************/ |
2198 | |
2199 | r13 = _mm_mul_ps(rsq13,rinv13); |
2200 | r13 = _mm_andnot_ps(dummy_mask,r13); |
2201 | |
2202 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2203 | rt = _mm_mul_ps(r13,vftabscale); |
2204 | vfitab = _mm_cvttps_epi32(rt); |
2205 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2206 | vfitab = _mm_slli_epi32(vfitab,2); |
2207 | |
2208 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2209 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2210 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2211 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2212 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2213 | _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); |
2214 | Heps = _mm_mul_ps(vfeps,H); |
2215 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2216 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2217 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13))); |
2218 | |
2219 | fscal = felec; |
2220 | |
2221 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2222 | |
2223 | /* Calculate temporary vectorial force */ |
2224 | tx = _mm_mul_ps(fscal,dx13); |
2225 | ty = _mm_mul_ps(fscal,dy13); |
2226 | tz = _mm_mul_ps(fscal,dz13); |
2227 | |
2228 | /* Update vectorial force */ |
2229 | fix1 = _mm_add_ps(fix1,tx); |
2230 | fiy1 = _mm_add_ps(fiy1,ty); |
2231 | fiz1 = _mm_add_ps(fiz1,tz); |
2232 | |
2233 | fjx3 = _mm_add_ps(fjx3,tx); |
2234 | fjy3 = _mm_add_ps(fjy3,ty); |
2235 | fjz3 = _mm_add_ps(fjz3,tz); |
2236 | |
2237 | /************************** |
2238 | * CALCULATE INTERACTIONS * |
2239 | **************************/ |
2240 | |
2241 | r21 = _mm_mul_ps(rsq21,rinv21); |
2242 | r21 = _mm_andnot_ps(dummy_mask,r21); |
2243 | |
2244 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2245 | rt = _mm_mul_ps(r21,vftabscale); |
2246 | vfitab = _mm_cvttps_epi32(rt); |
2247 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2248 | vfitab = _mm_slli_epi32(vfitab,2); |
2249 | |
2250 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2251 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2252 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2253 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2254 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2255 | _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); |
2256 | Heps = _mm_mul_ps(vfeps,H); |
2257 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2258 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2259 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21))); |
2260 | |
2261 | fscal = felec; |
2262 | |
2263 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2264 | |
2265 | /* Calculate temporary vectorial force */ |
2266 | tx = _mm_mul_ps(fscal,dx21); |
2267 | ty = _mm_mul_ps(fscal,dy21); |
2268 | tz = _mm_mul_ps(fscal,dz21); |
2269 | |
2270 | /* Update vectorial force */ |
2271 | fix2 = _mm_add_ps(fix2,tx); |
2272 | fiy2 = _mm_add_ps(fiy2,ty); |
2273 | fiz2 = _mm_add_ps(fiz2,tz); |
2274 | |
2275 | fjx1 = _mm_add_ps(fjx1,tx); |
2276 | fjy1 = _mm_add_ps(fjy1,ty); |
2277 | fjz1 = _mm_add_ps(fjz1,tz); |
2278 | |
2279 | /************************** |
2280 | * CALCULATE INTERACTIONS * |
2281 | **************************/ |
2282 | |
2283 | r22 = _mm_mul_ps(rsq22,rinv22); |
2284 | r22 = _mm_andnot_ps(dummy_mask,r22); |
2285 | |
2286 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2287 | rt = _mm_mul_ps(r22,vftabscale); |
2288 | vfitab = _mm_cvttps_epi32(rt); |
2289 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2290 | vfitab = _mm_slli_epi32(vfitab,2); |
2291 | |
2292 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2293 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2294 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2295 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2296 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2297 | _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); |
2298 | Heps = _mm_mul_ps(vfeps,H); |
2299 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2300 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2301 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22))); |
2302 | |
2303 | fscal = felec; |
2304 | |
2305 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2306 | |
2307 | /* Calculate temporary vectorial force */ |
2308 | tx = _mm_mul_ps(fscal,dx22); |
2309 | ty = _mm_mul_ps(fscal,dy22); |
2310 | tz = _mm_mul_ps(fscal,dz22); |
2311 | |
2312 | /* Update vectorial force */ |
2313 | fix2 = _mm_add_ps(fix2,tx); |
2314 | fiy2 = _mm_add_ps(fiy2,ty); |
2315 | fiz2 = _mm_add_ps(fiz2,tz); |
2316 | |
2317 | fjx2 = _mm_add_ps(fjx2,tx); |
2318 | fjy2 = _mm_add_ps(fjy2,ty); |
2319 | fjz2 = _mm_add_ps(fjz2,tz); |
2320 | |
2321 | /************************** |
2322 | * CALCULATE INTERACTIONS * |
2323 | **************************/ |
2324 | |
2325 | r23 = _mm_mul_ps(rsq23,rinv23); |
2326 | r23 = _mm_andnot_ps(dummy_mask,r23); |
2327 | |
2328 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2329 | rt = _mm_mul_ps(r23,vftabscale); |
2330 | vfitab = _mm_cvttps_epi32(rt); |
2331 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2332 | vfitab = _mm_slli_epi32(vfitab,2); |
2333 | |
2334 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2335 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2336 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2337 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2338 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2339 | _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); |
2340 | Heps = _mm_mul_ps(vfeps,H); |
2341 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2342 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2343 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23))); |
2344 | |
2345 | fscal = felec; |
2346 | |
2347 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2348 | |
2349 | /* Calculate temporary vectorial force */ |
2350 | tx = _mm_mul_ps(fscal,dx23); |
2351 | ty = _mm_mul_ps(fscal,dy23); |
2352 | tz = _mm_mul_ps(fscal,dz23); |
2353 | |
2354 | /* Update vectorial force */ |
2355 | fix2 = _mm_add_ps(fix2,tx); |
2356 | fiy2 = _mm_add_ps(fiy2,ty); |
2357 | fiz2 = _mm_add_ps(fiz2,tz); |
2358 | |
2359 | fjx3 = _mm_add_ps(fjx3,tx); |
2360 | fjy3 = _mm_add_ps(fjy3,ty); |
2361 | fjz3 = _mm_add_ps(fjz3,tz); |
2362 | |
2363 | /************************** |
2364 | * CALCULATE INTERACTIONS * |
2365 | **************************/ |
2366 | |
2367 | r31 = _mm_mul_ps(rsq31,rinv31); |
2368 | r31 = _mm_andnot_ps(dummy_mask,r31); |
2369 | |
2370 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2371 | rt = _mm_mul_ps(r31,vftabscale); |
2372 | vfitab = _mm_cvttps_epi32(rt); |
2373 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2374 | vfitab = _mm_slli_epi32(vfitab,2); |
2375 | |
2376 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2377 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2378 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2379 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2380 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2381 | _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); |
2382 | Heps = _mm_mul_ps(vfeps,H); |
2383 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2384 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2385 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31))); |
2386 | |
2387 | fscal = felec; |
2388 | |
2389 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2390 | |
2391 | /* Calculate temporary vectorial force */ |
2392 | tx = _mm_mul_ps(fscal,dx31); |
2393 | ty = _mm_mul_ps(fscal,dy31); |
2394 | tz = _mm_mul_ps(fscal,dz31); |
2395 | |
2396 | /* Update vectorial force */ |
2397 | fix3 = _mm_add_ps(fix3,tx); |
2398 | fiy3 = _mm_add_ps(fiy3,ty); |
2399 | fiz3 = _mm_add_ps(fiz3,tz); |
2400 | |
2401 | fjx1 = _mm_add_ps(fjx1,tx); |
2402 | fjy1 = _mm_add_ps(fjy1,ty); |
2403 | fjz1 = _mm_add_ps(fjz1,tz); |
2404 | |
2405 | /************************** |
2406 | * CALCULATE INTERACTIONS * |
2407 | **************************/ |
2408 | |
2409 | r32 = _mm_mul_ps(rsq32,rinv32); |
2410 | r32 = _mm_andnot_ps(dummy_mask,r32); |
2411 | |
2412 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2413 | rt = _mm_mul_ps(r32,vftabscale); |
2414 | vfitab = _mm_cvttps_epi32(rt); |
2415 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2416 | vfitab = _mm_slli_epi32(vfitab,2); |
2417 | |
2418 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2419 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2420 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2421 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2422 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2423 | _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); |
2424 | Heps = _mm_mul_ps(vfeps,H); |
2425 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2426 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2427 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32))); |
2428 | |
2429 | fscal = felec; |
2430 | |
2431 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2432 | |
2433 | /* Calculate temporary vectorial force */ |
2434 | tx = _mm_mul_ps(fscal,dx32); |
2435 | ty = _mm_mul_ps(fscal,dy32); |
2436 | tz = _mm_mul_ps(fscal,dz32); |
2437 | |
2438 | /* Update vectorial force */ |
2439 | fix3 = _mm_add_ps(fix3,tx); |
2440 | fiy3 = _mm_add_ps(fiy3,ty); |
2441 | fiz3 = _mm_add_ps(fiz3,tz); |
2442 | |
2443 | fjx2 = _mm_add_ps(fjx2,tx); |
2444 | fjy2 = _mm_add_ps(fjy2,ty); |
2445 | fjz2 = _mm_add_ps(fjz2,tz); |
2446 | |
2447 | /************************** |
2448 | * CALCULATE INTERACTIONS * |
2449 | **************************/ |
2450 | |
2451 | r33 = _mm_mul_ps(rsq33,rinv33); |
2452 | r33 = _mm_andnot_ps(dummy_mask,r33); |
2453 | |
2454 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2455 | rt = _mm_mul_ps(r33,vftabscale); |
2456 | vfitab = _mm_cvttps_epi32(rt); |
2457 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2458 | vfitab = _mm_slli_epi32(vfitab,2); |
2459 | |
2460 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
2461 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2462 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2463 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2464 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2465 | _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); |
2466 | Heps = _mm_mul_ps(vfeps,H); |
2467 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2468 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2469 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33))); |
2470 | |
2471 | fscal = felec; |
2472 | |
2473 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2474 | |
2475 | /* Calculate temporary vectorial force */ |
2476 | tx = _mm_mul_ps(fscal,dx33); |
2477 | ty = _mm_mul_ps(fscal,dy33); |
2478 | tz = _mm_mul_ps(fscal,dz33); |
2479 | |
2480 | /* Update vectorial force */ |
2481 | fix3 = _mm_add_ps(fix3,tx); |
2482 | fiy3 = _mm_add_ps(fiy3,ty); |
2483 | fiz3 = _mm_add_ps(fiz3,tz); |
2484 | |
2485 | fjx3 = _mm_add_ps(fjx3,tx); |
2486 | fjy3 = _mm_add_ps(fjy3,ty); |
2487 | fjz3 = _mm_add_ps(fjz3,tz); |
2488 | |
2489 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2490 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2491 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2492 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2493 | |
2494 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2495 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
2496 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
2497 | |
2498 | /* Inner loop uses 390 flops */ |
2499 | } |
2500 | |
2501 | /* End of innermost loop */ |
2502 | |
2503 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
2504 | f+i_coord_offset,fshift+i_shift_offset); |
2505 | |
2506 | /* Increment number of inner iterations */ |
2507 | inneriter += j_index_end - j_index_start; |
2508 | |
2509 | /* Outer loop uses 24 flops */ |
2510 | } |
2511 | |
2512 | /* Increment number of outer iterations */ |
2513 | outeriter += nri; |
2514 | |
2515 | /* Update outer/inner flops */ |
2516 | |
2517 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*390)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*24 + inneriter *390; |
2518 | } |