File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwCSTab_GeomW3W3_sse4_1_single.c |
Location: | line 177, column 5 |
Description: | Value stored to 'j_coord_offsetC' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
27 | * consider code for inclusion in the official distribution, but |
28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: CubicSplineTable |
56 | * Geometry: Water3-Water3 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
94 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
95 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
96 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
97 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
98 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
99 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
100 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
101 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
102 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
103 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
104 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
105 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
106 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
107 | real *charge; |
108 | int nvdwtype; |
109 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
110 | int *vdwtype; |
111 | real *vdwparam; |
112 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
113 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
114 | __m128i vfitab; |
115 | __m128i ifour = _mm_set1_epi32(4); |
116 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
117 | real *vftab; |
118 | __m128i ewitab; |
119 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
120 | real *ewtab; |
121 | __m128 dummy_mask,cutoff_mask; |
122 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
123 | __m128 one = _mm_set1_ps(1.0); |
124 | __m128 two = _mm_set1_ps(2.0); |
125 | x = xx[0]; |
126 | f = ff[0]; |
127 | |
128 | nri = nlist->nri; |
129 | iinr = nlist->iinr; |
130 | jindex = nlist->jindex; |
131 | jjnr = nlist->jjnr; |
132 | shiftidx = nlist->shift; |
133 | gid = nlist->gid; |
134 | shiftvec = fr->shift_vec[0]; |
135 | fshift = fr->fshift[0]; |
136 | facel = _mm_set1_ps(fr->epsfac); |
137 | charge = mdatoms->chargeA; |
138 | nvdwtype = fr->ntype; |
139 | vdwparam = fr->nbfp; |
140 | vdwtype = mdatoms->typeA; |
141 | |
142 | vftab = kernel_data->table_vdw->data; |
143 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
144 | |
145 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
146 | ewtab = fr->ic->tabq_coul_FDV0; |
147 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
148 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
149 | |
150 | /* Setup water-specific parameters */ |
151 | inr = nlist->iinr[0]; |
152 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
153 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
154 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
155 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
156 | |
157 | jq0 = _mm_set1_ps(charge[inr+0]); |
158 | jq1 = _mm_set1_ps(charge[inr+1]); |
159 | jq2 = _mm_set1_ps(charge[inr+2]); |
160 | vdwjidx0A = 2*vdwtype[inr+0]; |
161 | qq00 = _mm_mul_ps(iq0,jq0); |
162 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
163 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
164 | qq01 = _mm_mul_ps(iq0,jq1); |
165 | qq02 = _mm_mul_ps(iq0,jq2); |
166 | qq10 = _mm_mul_ps(iq1,jq0); |
167 | qq11 = _mm_mul_ps(iq1,jq1); |
168 | qq12 = _mm_mul_ps(iq1,jq2); |
169 | qq20 = _mm_mul_ps(iq2,jq0); |
170 | qq21 = _mm_mul_ps(iq2,jq1); |
171 | qq22 = _mm_mul_ps(iq2,jq2); |
172 | |
173 | /* Avoid stupid compiler warnings */ |
174 | jnrA = jnrB = jnrC = jnrD = 0; |
175 | j_coord_offsetA = 0; |
176 | j_coord_offsetB = 0; |
177 | j_coord_offsetC = 0; |
Value stored to 'j_coord_offsetC' is never read | |
178 | j_coord_offsetD = 0; |
179 | |
180 | outeriter = 0; |
181 | inneriter = 0; |
182 | |
183 | for(iidx=0;iidx<4*DIM3;iidx++) |
184 | { |
185 | scratch[iidx] = 0.0; |
186 | } |
187 | |
188 | /* Start outer loop over neighborlists */ |
189 | for(iidx=0; iidx<nri; iidx++) |
190 | { |
191 | /* Load shift vector for this list */ |
192 | i_shift_offset = DIM3*shiftidx[iidx]; |
193 | |
194 | /* Load limits for loop over neighbors */ |
195 | j_index_start = jindex[iidx]; |
196 | j_index_end = jindex[iidx+1]; |
197 | |
198 | /* Get outer coordinate index */ |
199 | inr = iinr[iidx]; |
200 | i_coord_offset = DIM3*inr; |
201 | |
202 | /* Load i particle coords and add shift vector */ |
203 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
204 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
205 | |
206 | fix0 = _mm_setzero_ps(); |
207 | fiy0 = _mm_setzero_ps(); |
208 | fiz0 = _mm_setzero_ps(); |
209 | fix1 = _mm_setzero_ps(); |
210 | fiy1 = _mm_setzero_ps(); |
211 | fiz1 = _mm_setzero_ps(); |
212 | fix2 = _mm_setzero_ps(); |
213 | fiy2 = _mm_setzero_ps(); |
214 | fiz2 = _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_3rvec_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,&jy2,&jz2); |
238 | |
239 | /* Calculate displacement vector */ |
240 | dx00 = _mm_sub_ps(ix0,jx0); |
241 | dy00 = _mm_sub_ps(iy0,jy0); |
242 | dz00 = _mm_sub_ps(iz0,jz0); |
243 | dx01 = _mm_sub_ps(ix0,jx1); |
244 | dy01 = _mm_sub_ps(iy0,jy1); |
245 | dz01 = _mm_sub_ps(iz0,jz1); |
246 | dx02 = _mm_sub_ps(ix0,jx2); |
247 | dy02 = _mm_sub_ps(iy0,jy2); |
248 | dz02 = _mm_sub_ps(iz0,jz2); |
249 | dx10 = _mm_sub_ps(ix1,jx0); |
250 | dy10 = _mm_sub_ps(iy1,jy0); |
251 | dz10 = _mm_sub_ps(iz1,jz0); |
252 | dx11 = _mm_sub_ps(ix1,jx1); |
253 | dy11 = _mm_sub_ps(iy1,jy1); |
254 | dz11 = _mm_sub_ps(iz1,jz1); |
255 | dx12 = _mm_sub_ps(ix1,jx2); |
256 | dy12 = _mm_sub_ps(iy1,jy2); |
257 | dz12 = _mm_sub_ps(iz1,jz2); |
258 | dx20 = _mm_sub_ps(ix2,jx0); |
259 | dy20 = _mm_sub_ps(iy2,jy0); |
260 | dz20 = _mm_sub_ps(iz2,jz0); |
261 | dx21 = _mm_sub_ps(ix2,jx1); |
262 | dy21 = _mm_sub_ps(iy2,jy1); |
263 | dz21 = _mm_sub_ps(iz2,jz1); |
264 | dx22 = _mm_sub_ps(ix2,jx2); |
265 | dy22 = _mm_sub_ps(iy2,jy2); |
266 | dz22 = _mm_sub_ps(iz2,jz2); |
267 | |
268 | /* Calculate squared distance and things based on it */ |
269 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
270 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
271 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
272 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
273 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
274 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
275 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
276 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
277 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
278 | |
279 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
280 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
281 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
282 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
283 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
284 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
285 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
286 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
287 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
288 | |
289 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
290 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
291 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
292 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
293 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
294 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
295 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
296 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
297 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
298 | |
299 | fjx0 = _mm_setzero_ps(); |
300 | fjy0 = _mm_setzero_ps(); |
301 | fjz0 = _mm_setzero_ps(); |
302 | fjx1 = _mm_setzero_ps(); |
303 | fjy1 = _mm_setzero_ps(); |
304 | fjz1 = _mm_setzero_ps(); |
305 | fjx2 = _mm_setzero_ps(); |
306 | fjy2 = _mm_setzero_ps(); |
307 | fjz2 = _mm_setzero_ps(); |
308 | |
309 | /************************** |
310 | * CALCULATE INTERACTIONS * |
311 | **************************/ |
312 | |
313 | r00 = _mm_mul_ps(rsq00,rinv00); |
314 | |
315 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
316 | rt = _mm_mul_ps(r00,vftabscale); |
317 | vfitab = _mm_cvttps_epi32(rt); |
318 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
319 | vfitab = _mm_slli_epi32(vfitab,3); |
320 | |
321 | /* EWALD ELECTROSTATICS */ |
322 | |
323 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
324 | ewrt = _mm_mul_ps(r00,ewtabscale); |
325 | ewitab = _mm_cvttps_epi32(ewrt); |
326 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
327 | ewitab = _mm_slli_epi32(ewitab,2); |
328 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
329 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
330 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
331 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
332 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
333 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
334 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
335 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
336 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
337 | |
338 | /* CUBIC SPLINE TABLE DISPERSION */ |
339 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
340 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
341 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
342 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
343 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
344 | Heps = _mm_mul_ps(vfeps,H); |
345 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
346 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
347 | vvdw6 = _mm_mul_ps(c6_00,VV); |
348 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
349 | fvdw6 = _mm_mul_ps(c6_00,FF); |
350 | |
351 | /* CUBIC SPLINE TABLE REPULSION */ |
352 | vfitab = _mm_add_epi32(vfitab,ifour); |
353 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
354 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
355 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
356 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
357 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
358 | Heps = _mm_mul_ps(vfeps,H); |
359 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
360 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
361 | vvdw12 = _mm_mul_ps(c12_00,VV); |
362 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
363 | fvdw12 = _mm_mul_ps(c12_00,FF); |
364 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
365 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
366 | |
367 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
368 | velecsum = _mm_add_ps(velecsum,velec); |
369 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
370 | |
371 | fscal = _mm_add_ps(felec,fvdw); |
372 | |
373 | /* Calculate temporary vectorial force */ |
374 | tx = _mm_mul_ps(fscal,dx00); |
375 | ty = _mm_mul_ps(fscal,dy00); |
376 | tz = _mm_mul_ps(fscal,dz00); |
377 | |
378 | /* Update vectorial force */ |
379 | fix0 = _mm_add_ps(fix0,tx); |
380 | fiy0 = _mm_add_ps(fiy0,ty); |
381 | fiz0 = _mm_add_ps(fiz0,tz); |
382 | |
383 | fjx0 = _mm_add_ps(fjx0,tx); |
384 | fjy0 = _mm_add_ps(fjy0,ty); |
385 | fjz0 = _mm_add_ps(fjz0,tz); |
386 | |
387 | /************************** |
388 | * CALCULATE INTERACTIONS * |
389 | **************************/ |
390 | |
391 | r01 = _mm_mul_ps(rsq01,rinv01); |
392 | |
393 | /* EWALD ELECTROSTATICS */ |
394 | |
395 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
396 | ewrt = _mm_mul_ps(r01,ewtabscale); |
397 | ewitab = _mm_cvttps_epi32(ewrt); |
398 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
399 | ewitab = _mm_slli_epi32(ewitab,2); |
400 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
401 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
402 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
403 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
404 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
405 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
406 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
407 | velec = _mm_mul_ps(qq01,_mm_sub_ps(rinv01,velec)); |
408 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
409 | |
410 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
411 | velecsum = _mm_add_ps(velecsum,velec); |
412 | |
413 | fscal = felec; |
414 | |
415 | /* Calculate temporary vectorial force */ |
416 | tx = _mm_mul_ps(fscal,dx01); |
417 | ty = _mm_mul_ps(fscal,dy01); |
418 | tz = _mm_mul_ps(fscal,dz01); |
419 | |
420 | /* Update vectorial force */ |
421 | fix0 = _mm_add_ps(fix0,tx); |
422 | fiy0 = _mm_add_ps(fiy0,ty); |
423 | fiz0 = _mm_add_ps(fiz0,tz); |
424 | |
425 | fjx1 = _mm_add_ps(fjx1,tx); |
426 | fjy1 = _mm_add_ps(fjy1,ty); |
427 | fjz1 = _mm_add_ps(fjz1,tz); |
428 | |
429 | /************************** |
430 | * CALCULATE INTERACTIONS * |
431 | **************************/ |
432 | |
433 | r02 = _mm_mul_ps(rsq02,rinv02); |
434 | |
435 | /* EWALD ELECTROSTATICS */ |
436 | |
437 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
438 | ewrt = _mm_mul_ps(r02,ewtabscale); |
439 | ewitab = _mm_cvttps_epi32(ewrt); |
440 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
441 | ewitab = _mm_slli_epi32(ewitab,2); |
442 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
443 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
444 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
445 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
446 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
447 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
448 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
449 | velec = _mm_mul_ps(qq02,_mm_sub_ps(rinv02,velec)); |
450 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
451 | |
452 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
453 | velecsum = _mm_add_ps(velecsum,velec); |
454 | |
455 | fscal = felec; |
456 | |
457 | /* Calculate temporary vectorial force */ |
458 | tx = _mm_mul_ps(fscal,dx02); |
459 | ty = _mm_mul_ps(fscal,dy02); |
460 | tz = _mm_mul_ps(fscal,dz02); |
461 | |
462 | /* Update vectorial force */ |
463 | fix0 = _mm_add_ps(fix0,tx); |
464 | fiy0 = _mm_add_ps(fiy0,ty); |
465 | fiz0 = _mm_add_ps(fiz0,tz); |
466 | |
467 | fjx2 = _mm_add_ps(fjx2,tx); |
468 | fjy2 = _mm_add_ps(fjy2,ty); |
469 | fjz2 = _mm_add_ps(fjz2,tz); |
470 | |
471 | /************************** |
472 | * CALCULATE INTERACTIONS * |
473 | **************************/ |
474 | |
475 | r10 = _mm_mul_ps(rsq10,rinv10); |
476 | |
477 | /* EWALD ELECTROSTATICS */ |
478 | |
479 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
480 | ewrt = _mm_mul_ps(r10,ewtabscale); |
481 | ewitab = _mm_cvttps_epi32(ewrt); |
482 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
483 | ewitab = _mm_slli_epi32(ewitab,2); |
484 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
485 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
486 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
487 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
488 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
489 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
490 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
491 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
492 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
493 | |
494 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
495 | velecsum = _mm_add_ps(velecsum,velec); |
496 | |
497 | fscal = felec; |
498 | |
499 | /* Calculate temporary vectorial force */ |
500 | tx = _mm_mul_ps(fscal,dx10); |
501 | ty = _mm_mul_ps(fscal,dy10); |
502 | tz = _mm_mul_ps(fscal,dz10); |
503 | |
504 | /* Update vectorial force */ |
505 | fix1 = _mm_add_ps(fix1,tx); |
506 | fiy1 = _mm_add_ps(fiy1,ty); |
507 | fiz1 = _mm_add_ps(fiz1,tz); |
508 | |
509 | fjx0 = _mm_add_ps(fjx0,tx); |
510 | fjy0 = _mm_add_ps(fjy0,ty); |
511 | fjz0 = _mm_add_ps(fjz0,tz); |
512 | |
513 | /************************** |
514 | * CALCULATE INTERACTIONS * |
515 | **************************/ |
516 | |
517 | r11 = _mm_mul_ps(rsq11,rinv11); |
518 | |
519 | /* EWALD ELECTROSTATICS */ |
520 | |
521 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
522 | ewrt = _mm_mul_ps(r11,ewtabscale); |
523 | ewitab = _mm_cvttps_epi32(ewrt); |
524 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
525 | ewitab = _mm_slli_epi32(ewitab,2); |
526 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
527 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
528 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
529 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
530 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
531 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
532 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
533 | velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec)); |
534 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
535 | |
536 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
537 | velecsum = _mm_add_ps(velecsum,velec); |
538 | |
539 | fscal = felec; |
540 | |
541 | /* Calculate temporary vectorial force */ |
542 | tx = _mm_mul_ps(fscal,dx11); |
543 | ty = _mm_mul_ps(fscal,dy11); |
544 | tz = _mm_mul_ps(fscal,dz11); |
545 | |
546 | /* Update vectorial force */ |
547 | fix1 = _mm_add_ps(fix1,tx); |
548 | fiy1 = _mm_add_ps(fiy1,ty); |
549 | fiz1 = _mm_add_ps(fiz1,tz); |
550 | |
551 | fjx1 = _mm_add_ps(fjx1,tx); |
552 | fjy1 = _mm_add_ps(fjy1,ty); |
553 | fjz1 = _mm_add_ps(fjz1,tz); |
554 | |
555 | /************************** |
556 | * CALCULATE INTERACTIONS * |
557 | **************************/ |
558 | |
559 | r12 = _mm_mul_ps(rsq12,rinv12); |
560 | |
561 | /* EWALD ELECTROSTATICS */ |
562 | |
563 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
564 | ewrt = _mm_mul_ps(r12,ewtabscale); |
565 | ewitab = _mm_cvttps_epi32(ewrt); |
566 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
567 | ewitab = _mm_slli_epi32(ewitab,2); |
568 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
569 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
570 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
571 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
572 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
573 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
574 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
575 | velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec)); |
576 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
577 | |
578 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
579 | velecsum = _mm_add_ps(velecsum,velec); |
580 | |
581 | fscal = felec; |
582 | |
583 | /* Calculate temporary vectorial force */ |
584 | tx = _mm_mul_ps(fscal,dx12); |
585 | ty = _mm_mul_ps(fscal,dy12); |
586 | tz = _mm_mul_ps(fscal,dz12); |
587 | |
588 | /* Update vectorial force */ |
589 | fix1 = _mm_add_ps(fix1,tx); |
590 | fiy1 = _mm_add_ps(fiy1,ty); |
591 | fiz1 = _mm_add_ps(fiz1,tz); |
592 | |
593 | fjx2 = _mm_add_ps(fjx2,tx); |
594 | fjy2 = _mm_add_ps(fjy2,ty); |
595 | fjz2 = _mm_add_ps(fjz2,tz); |
596 | |
597 | /************************** |
598 | * CALCULATE INTERACTIONS * |
599 | **************************/ |
600 | |
601 | r20 = _mm_mul_ps(rsq20,rinv20); |
602 | |
603 | /* EWALD ELECTROSTATICS */ |
604 | |
605 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
606 | ewrt = _mm_mul_ps(r20,ewtabscale); |
607 | ewitab = _mm_cvttps_epi32(ewrt); |
608 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
609 | ewitab = _mm_slli_epi32(ewitab,2); |
610 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
611 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
612 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
613 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
614 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
615 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
616 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
617 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
618 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
619 | |
620 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
621 | velecsum = _mm_add_ps(velecsum,velec); |
622 | |
623 | fscal = felec; |
624 | |
625 | /* Calculate temporary vectorial force */ |
626 | tx = _mm_mul_ps(fscal,dx20); |
627 | ty = _mm_mul_ps(fscal,dy20); |
628 | tz = _mm_mul_ps(fscal,dz20); |
629 | |
630 | /* Update vectorial force */ |
631 | fix2 = _mm_add_ps(fix2,tx); |
632 | fiy2 = _mm_add_ps(fiy2,ty); |
633 | fiz2 = _mm_add_ps(fiz2,tz); |
634 | |
635 | fjx0 = _mm_add_ps(fjx0,tx); |
636 | fjy0 = _mm_add_ps(fjy0,ty); |
637 | fjz0 = _mm_add_ps(fjz0,tz); |
638 | |
639 | /************************** |
640 | * CALCULATE INTERACTIONS * |
641 | **************************/ |
642 | |
643 | r21 = _mm_mul_ps(rsq21,rinv21); |
644 | |
645 | /* EWALD ELECTROSTATICS */ |
646 | |
647 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
648 | ewrt = _mm_mul_ps(r21,ewtabscale); |
649 | ewitab = _mm_cvttps_epi32(ewrt); |
650 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
651 | ewitab = _mm_slli_epi32(ewitab,2); |
652 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
653 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
654 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
655 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
656 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
657 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
658 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
659 | velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec)); |
660 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
661 | |
662 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
663 | velecsum = _mm_add_ps(velecsum,velec); |
664 | |
665 | fscal = felec; |
666 | |
667 | /* Calculate temporary vectorial force */ |
668 | tx = _mm_mul_ps(fscal,dx21); |
669 | ty = _mm_mul_ps(fscal,dy21); |
670 | tz = _mm_mul_ps(fscal,dz21); |
671 | |
672 | /* Update vectorial force */ |
673 | fix2 = _mm_add_ps(fix2,tx); |
674 | fiy2 = _mm_add_ps(fiy2,ty); |
675 | fiz2 = _mm_add_ps(fiz2,tz); |
676 | |
677 | fjx1 = _mm_add_ps(fjx1,tx); |
678 | fjy1 = _mm_add_ps(fjy1,ty); |
679 | fjz1 = _mm_add_ps(fjz1,tz); |
680 | |
681 | /************************** |
682 | * CALCULATE INTERACTIONS * |
683 | **************************/ |
684 | |
685 | r22 = _mm_mul_ps(rsq22,rinv22); |
686 | |
687 | /* EWALD ELECTROSTATICS */ |
688 | |
689 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
690 | ewrt = _mm_mul_ps(r22,ewtabscale); |
691 | ewitab = _mm_cvttps_epi32(ewrt); |
692 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
693 | ewitab = _mm_slli_epi32(ewitab,2); |
694 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
695 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
696 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
697 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
698 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
699 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
700 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
701 | velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec)); |
702 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
703 | |
704 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
705 | velecsum = _mm_add_ps(velecsum,velec); |
706 | |
707 | fscal = felec; |
708 | |
709 | /* Calculate temporary vectorial force */ |
710 | tx = _mm_mul_ps(fscal,dx22); |
711 | ty = _mm_mul_ps(fscal,dy22); |
712 | tz = _mm_mul_ps(fscal,dz22); |
713 | |
714 | /* Update vectorial force */ |
715 | fix2 = _mm_add_ps(fix2,tx); |
716 | fiy2 = _mm_add_ps(fiy2,ty); |
717 | fiz2 = _mm_add_ps(fiz2,tz); |
718 | |
719 | fjx2 = _mm_add_ps(fjx2,tx); |
720 | fjy2 = _mm_add_ps(fjy2,ty); |
721 | fjz2 = _mm_add_ps(fjz2,tz); |
722 | |
723 | fjptrA = f+j_coord_offsetA; |
724 | fjptrB = f+j_coord_offsetB; |
725 | fjptrC = f+j_coord_offsetC; |
726 | fjptrD = f+j_coord_offsetD; |
727 | |
728 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
729 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
730 | |
731 | /* Inner loop uses 403 flops */ |
732 | } |
733 | |
734 | if(jidx<j_index_end) |
735 | { |
736 | |
737 | /* Get j neighbor index, and coordinate index */ |
738 | jnrlistA = jjnr[jidx]; |
739 | jnrlistB = jjnr[jidx+1]; |
740 | jnrlistC = jjnr[jidx+2]; |
741 | jnrlistD = jjnr[jidx+3]; |
742 | /* Sign of each element will be negative for non-real atoms. |
743 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
744 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
745 | */ |
746 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
747 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
748 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
749 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
750 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
751 | j_coord_offsetA = DIM3*jnrA; |
752 | j_coord_offsetB = DIM3*jnrB; |
753 | j_coord_offsetC = DIM3*jnrC; |
754 | j_coord_offsetD = DIM3*jnrD; |
755 | |
756 | /* load j atom coordinates */ |
757 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
758 | x+j_coord_offsetC,x+j_coord_offsetD, |
759 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
760 | |
761 | /* Calculate displacement vector */ |
762 | dx00 = _mm_sub_ps(ix0,jx0); |
763 | dy00 = _mm_sub_ps(iy0,jy0); |
764 | dz00 = _mm_sub_ps(iz0,jz0); |
765 | dx01 = _mm_sub_ps(ix0,jx1); |
766 | dy01 = _mm_sub_ps(iy0,jy1); |
767 | dz01 = _mm_sub_ps(iz0,jz1); |
768 | dx02 = _mm_sub_ps(ix0,jx2); |
769 | dy02 = _mm_sub_ps(iy0,jy2); |
770 | dz02 = _mm_sub_ps(iz0,jz2); |
771 | dx10 = _mm_sub_ps(ix1,jx0); |
772 | dy10 = _mm_sub_ps(iy1,jy0); |
773 | dz10 = _mm_sub_ps(iz1,jz0); |
774 | dx11 = _mm_sub_ps(ix1,jx1); |
775 | dy11 = _mm_sub_ps(iy1,jy1); |
776 | dz11 = _mm_sub_ps(iz1,jz1); |
777 | dx12 = _mm_sub_ps(ix1,jx2); |
778 | dy12 = _mm_sub_ps(iy1,jy2); |
779 | dz12 = _mm_sub_ps(iz1,jz2); |
780 | dx20 = _mm_sub_ps(ix2,jx0); |
781 | dy20 = _mm_sub_ps(iy2,jy0); |
782 | dz20 = _mm_sub_ps(iz2,jz0); |
783 | dx21 = _mm_sub_ps(ix2,jx1); |
784 | dy21 = _mm_sub_ps(iy2,jy1); |
785 | dz21 = _mm_sub_ps(iz2,jz1); |
786 | dx22 = _mm_sub_ps(ix2,jx2); |
787 | dy22 = _mm_sub_ps(iy2,jy2); |
788 | dz22 = _mm_sub_ps(iz2,jz2); |
789 | |
790 | /* Calculate squared distance and things based on it */ |
791 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
792 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
793 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
794 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
795 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
796 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
797 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
798 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
799 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
800 | |
801 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
802 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
803 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
804 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
805 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
806 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
807 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
808 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
809 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
810 | |
811 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
812 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
813 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
814 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
815 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
816 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
817 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
818 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
819 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
820 | |
821 | fjx0 = _mm_setzero_ps(); |
822 | fjy0 = _mm_setzero_ps(); |
823 | fjz0 = _mm_setzero_ps(); |
824 | fjx1 = _mm_setzero_ps(); |
825 | fjy1 = _mm_setzero_ps(); |
826 | fjz1 = _mm_setzero_ps(); |
827 | fjx2 = _mm_setzero_ps(); |
828 | fjy2 = _mm_setzero_ps(); |
829 | fjz2 = _mm_setzero_ps(); |
830 | |
831 | /************************** |
832 | * CALCULATE INTERACTIONS * |
833 | **************************/ |
834 | |
835 | r00 = _mm_mul_ps(rsq00,rinv00); |
836 | r00 = _mm_andnot_ps(dummy_mask,r00); |
837 | |
838 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
839 | rt = _mm_mul_ps(r00,vftabscale); |
840 | vfitab = _mm_cvttps_epi32(rt); |
841 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
842 | vfitab = _mm_slli_epi32(vfitab,3); |
843 | |
844 | /* EWALD ELECTROSTATICS */ |
845 | |
846 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
847 | ewrt = _mm_mul_ps(r00,ewtabscale); |
848 | ewitab = _mm_cvttps_epi32(ewrt); |
849 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
850 | ewitab = _mm_slli_epi32(ewitab,2); |
851 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
852 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
853 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
854 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
855 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
856 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
857 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
858 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
859 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
860 | |
861 | /* CUBIC SPLINE TABLE DISPERSION */ |
862 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
863 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
864 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
865 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
866 | _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); |
867 | Heps = _mm_mul_ps(vfeps,H); |
868 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
869 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
870 | vvdw6 = _mm_mul_ps(c6_00,VV); |
871 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
872 | fvdw6 = _mm_mul_ps(c6_00,FF); |
873 | |
874 | /* CUBIC SPLINE TABLE REPULSION */ |
875 | vfitab = _mm_add_epi32(vfitab,ifour); |
876 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
877 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
878 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
879 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
880 | _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); |
881 | Heps = _mm_mul_ps(vfeps,H); |
882 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
883 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
884 | vvdw12 = _mm_mul_ps(c12_00,VV); |
885 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
886 | fvdw12 = _mm_mul_ps(c12_00,FF); |
887 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
888 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
889 | |
890 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
891 | velec = _mm_andnot_ps(dummy_mask,velec); |
892 | velecsum = _mm_add_ps(velecsum,velec); |
893 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
894 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
895 | |
896 | fscal = _mm_add_ps(felec,fvdw); |
897 | |
898 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
899 | |
900 | /* Calculate temporary vectorial force */ |
901 | tx = _mm_mul_ps(fscal,dx00); |
902 | ty = _mm_mul_ps(fscal,dy00); |
903 | tz = _mm_mul_ps(fscal,dz00); |
904 | |
905 | /* Update vectorial force */ |
906 | fix0 = _mm_add_ps(fix0,tx); |
907 | fiy0 = _mm_add_ps(fiy0,ty); |
908 | fiz0 = _mm_add_ps(fiz0,tz); |
909 | |
910 | fjx0 = _mm_add_ps(fjx0,tx); |
911 | fjy0 = _mm_add_ps(fjy0,ty); |
912 | fjz0 = _mm_add_ps(fjz0,tz); |
913 | |
914 | /************************** |
915 | * CALCULATE INTERACTIONS * |
916 | **************************/ |
917 | |
918 | r01 = _mm_mul_ps(rsq01,rinv01); |
919 | r01 = _mm_andnot_ps(dummy_mask,r01); |
920 | |
921 | /* EWALD ELECTROSTATICS */ |
922 | |
923 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
924 | ewrt = _mm_mul_ps(r01,ewtabscale); |
925 | ewitab = _mm_cvttps_epi32(ewrt); |
926 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
927 | ewitab = _mm_slli_epi32(ewitab,2); |
928 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
929 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
930 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
931 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
932 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
933 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
934 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
935 | velec = _mm_mul_ps(qq01,_mm_sub_ps(rinv01,velec)); |
936 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
937 | |
938 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
939 | velec = _mm_andnot_ps(dummy_mask,velec); |
940 | velecsum = _mm_add_ps(velecsum,velec); |
941 | |
942 | fscal = felec; |
943 | |
944 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
945 | |
946 | /* Calculate temporary vectorial force */ |
947 | tx = _mm_mul_ps(fscal,dx01); |
948 | ty = _mm_mul_ps(fscal,dy01); |
949 | tz = _mm_mul_ps(fscal,dz01); |
950 | |
951 | /* Update vectorial force */ |
952 | fix0 = _mm_add_ps(fix0,tx); |
953 | fiy0 = _mm_add_ps(fiy0,ty); |
954 | fiz0 = _mm_add_ps(fiz0,tz); |
955 | |
956 | fjx1 = _mm_add_ps(fjx1,tx); |
957 | fjy1 = _mm_add_ps(fjy1,ty); |
958 | fjz1 = _mm_add_ps(fjz1,tz); |
959 | |
960 | /************************** |
961 | * CALCULATE INTERACTIONS * |
962 | **************************/ |
963 | |
964 | r02 = _mm_mul_ps(rsq02,rinv02); |
965 | r02 = _mm_andnot_ps(dummy_mask,r02); |
966 | |
967 | /* EWALD ELECTROSTATICS */ |
968 | |
969 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
970 | ewrt = _mm_mul_ps(r02,ewtabscale); |
971 | ewitab = _mm_cvttps_epi32(ewrt); |
972 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
973 | ewitab = _mm_slli_epi32(ewitab,2); |
974 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
975 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
976 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
977 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
978 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
979 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
980 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
981 | velec = _mm_mul_ps(qq02,_mm_sub_ps(rinv02,velec)); |
982 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
983 | |
984 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
985 | velec = _mm_andnot_ps(dummy_mask,velec); |
986 | velecsum = _mm_add_ps(velecsum,velec); |
987 | |
988 | fscal = felec; |
989 | |
990 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
991 | |
992 | /* Calculate temporary vectorial force */ |
993 | tx = _mm_mul_ps(fscal,dx02); |
994 | ty = _mm_mul_ps(fscal,dy02); |
995 | tz = _mm_mul_ps(fscal,dz02); |
996 | |
997 | /* Update vectorial force */ |
998 | fix0 = _mm_add_ps(fix0,tx); |
999 | fiy0 = _mm_add_ps(fiy0,ty); |
1000 | fiz0 = _mm_add_ps(fiz0,tz); |
1001 | |
1002 | fjx2 = _mm_add_ps(fjx2,tx); |
1003 | fjy2 = _mm_add_ps(fjy2,ty); |
1004 | fjz2 = _mm_add_ps(fjz2,tz); |
1005 | |
1006 | /************************** |
1007 | * CALCULATE INTERACTIONS * |
1008 | **************************/ |
1009 | |
1010 | r10 = _mm_mul_ps(rsq10,rinv10); |
1011 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1012 | |
1013 | /* EWALD ELECTROSTATICS */ |
1014 | |
1015 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1016 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1017 | ewitab = _mm_cvttps_epi32(ewrt); |
1018 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1019 | ewitab = _mm_slli_epi32(ewitab,2); |
1020 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1021 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1022 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1023 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1024 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1025 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1026 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1027 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
1028 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1029 | |
1030 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1031 | velec = _mm_andnot_ps(dummy_mask,velec); |
1032 | velecsum = _mm_add_ps(velecsum,velec); |
1033 | |
1034 | fscal = felec; |
1035 | |
1036 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1037 | |
1038 | /* Calculate temporary vectorial force */ |
1039 | tx = _mm_mul_ps(fscal,dx10); |
1040 | ty = _mm_mul_ps(fscal,dy10); |
1041 | tz = _mm_mul_ps(fscal,dz10); |
1042 | |
1043 | /* Update vectorial force */ |
1044 | fix1 = _mm_add_ps(fix1,tx); |
1045 | fiy1 = _mm_add_ps(fiy1,ty); |
1046 | fiz1 = _mm_add_ps(fiz1,tz); |
1047 | |
1048 | fjx0 = _mm_add_ps(fjx0,tx); |
1049 | fjy0 = _mm_add_ps(fjy0,ty); |
1050 | fjz0 = _mm_add_ps(fjz0,tz); |
1051 | |
1052 | /************************** |
1053 | * CALCULATE INTERACTIONS * |
1054 | **************************/ |
1055 | |
1056 | r11 = _mm_mul_ps(rsq11,rinv11); |
1057 | r11 = _mm_andnot_ps(dummy_mask,r11); |
1058 | |
1059 | /* EWALD ELECTROSTATICS */ |
1060 | |
1061 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1062 | ewrt = _mm_mul_ps(r11,ewtabscale); |
1063 | ewitab = _mm_cvttps_epi32(ewrt); |
1064 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1065 | ewitab = _mm_slli_epi32(ewitab,2); |
1066 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1067 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1068 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1069 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1070 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1071 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1072 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1073 | velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec)); |
1074 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
1075 | |
1076 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1077 | velec = _mm_andnot_ps(dummy_mask,velec); |
1078 | velecsum = _mm_add_ps(velecsum,velec); |
1079 | |
1080 | fscal = felec; |
1081 | |
1082 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1083 | |
1084 | /* Calculate temporary vectorial force */ |
1085 | tx = _mm_mul_ps(fscal,dx11); |
1086 | ty = _mm_mul_ps(fscal,dy11); |
1087 | tz = _mm_mul_ps(fscal,dz11); |
1088 | |
1089 | /* Update vectorial force */ |
1090 | fix1 = _mm_add_ps(fix1,tx); |
1091 | fiy1 = _mm_add_ps(fiy1,ty); |
1092 | fiz1 = _mm_add_ps(fiz1,tz); |
1093 | |
1094 | fjx1 = _mm_add_ps(fjx1,tx); |
1095 | fjy1 = _mm_add_ps(fjy1,ty); |
1096 | fjz1 = _mm_add_ps(fjz1,tz); |
1097 | |
1098 | /************************** |
1099 | * CALCULATE INTERACTIONS * |
1100 | **************************/ |
1101 | |
1102 | r12 = _mm_mul_ps(rsq12,rinv12); |
1103 | r12 = _mm_andnot_ps(dummy_mask,r12); |
1104 | |
1105 | /* EWALD ELECTROSTATICS */ |
1106 | |
1107 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1108 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1109 | ewitab = _mm_cvttps_epi32(ewrt); |
1110 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1111 | ewitab = _mm_slli_epi32(ewitab,2); |
1112 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1113 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1114 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1115 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1116 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1117 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1118 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1119 | velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec)); |
1120 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1121 | |
1122 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1123 | velec = _mm_andnot_ps(dummy_mask,velec); |
1124 | velecsum = _mm_add_ps(velecsum,velec); |
1125 | |
1126 | fscal = felec; |
1127 | |
1128 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1129 | |
1130 | /* Calculate temporary vectorial force */ |
1131 | tx = _mm_mul_ps(fscal,dx12); |
1132 | ty = _mm_mul_ps(fscal,dy12); |
1133 | tz = _mm_mul_ps(fscal,dz12); |
1134 | |
1135 | /* Update vectorial force */ |
1136 | fix1 = _mm_add_ps(fix1,tx); |
1137 | fiy1 = _mm_add_ps(fiy1,ty); |
1138 | fiz1 = _mm_add_ps(fiz1,tz); |
1139 | |
1140 | fjx2 = _mm_add_ps(fjx2,tx); |
1141 | fjy2 = _mm_add_ps(fjy2,ty); |
1142 | fjz2 = _mm_add_ps(fjz2,tz); |
1143 | |
1144 | /************************** |
1145 | * CALCULATE INTERACTIONS * |
1146 | **************************/ |
1147 | |
1148 | r20 = _mm_mul_ps(rsq20,rinv20); |
1149 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1150 | |
1151 | /* EWALD ELECTROSTATICS */ |
1152 | |
1153 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1154 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1155 | ewitab = _mm_cvttps_epi32(ewrt); |
1156 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1157 | ewitab = _mm_slli_epi32(ewitab,2); |
1158 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1159 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1160 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1161 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1162 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1163 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1164 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1165 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
1166 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1167 | |
1168 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1169 | velec = _mm_andnot_ps(dummy_mask,velec); |
1170 | velecsum = _mm_add_ps(velecsum,velec); |
1171 | |
1172 | fscal = felec; |
1173 | |
1174 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1175 | |
1176 | /* Calculate temporary vectorial force */ |
1177 | tx = _mm_mul_ps(fscal,dx20); |
1178 | ty = _mm_mul_ps(fscal,dy20); |
1179 | tz = _mm_mul_ps(fscal,dz20); |
1180 | |
1181 | /* Update vectorial force */ |
1182 | fix2 = _mm_add_ps(fix2,tx); |
1183 | fiy2 = _mm_add_ps(fiy2,ty); |
1184 | fiz2 = _mm_add_ps(fiz2,tz); |
1185 | |
1186 | fjx0 = _mm_add_ps(fjx0,tx); |
1187 | fjy0 = _mm_add_ps(fjy0,ty); |
1188 | fjz0 = _mm_add_ps(fjz0,tz); |
1189 | |
1190 | /************************** |
1191 | * CALCULATE INTERACTIONS * |
1192 | **************************/ |
1193 | |
1194 | r21 = _mm_mul_ps(rsq21,rinv21); |
1195 | r21 = _mm_andnot_ps(dummy_mask,r21); |
1196 | |
1197 | /* EWALD ELECTROSTATICS */ |
1198 | |
1199 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1200 | ewrt = _mm_mul_ps(r21,ewtabscale); |
1201 | ewitab = _mm_cvttps_epi32(ewrt); |
1202 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1203 | ewitab = _mm_slli_epi32(ewitab,2); |
1204 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1205 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1206 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1207 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1208 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1209 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1210 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1211 | velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec)); |
1212 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
1213 | |
1214 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1215 | velec = _mm_andnot_ps(dummy_mask,velec); |
1216 | velecsum = _mm_add_ps(velecsum,velec); |
1217 | |
1218 | fscal = felec; |
1219 | |
1220 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1221 | |
1222 | /* Calculate temporary vectorial force */ |
1223 | tx = _mm_mul_ps(fscal,dx21); |
1224 | ty = _mm_mul_ps(fscal,dy21); |
1225 | tz = _mm_mul_ps(fscal,dz21); |
1226 | |
1227 | /* Update vectorial force */ |
1228 | fix2 = _mm_add_ps(fix2,tx); |
1229 | fiy2 = _mm_add_ps(fiy2,ty); |
1230 | fiz2 = _mm_add_ps(fiz2,tz); |
1231 | |
1232 | fjx1 = _mm_add_ps(fjx1,tx); |
1233 | fjy1 = _mm_add_ps(fjy1,ty); |
1234 | fjz1 = _mm_add_ps(fjz1,tz); |
1235 | |
1236 | /************************** |
1237 | * CALCULATE INTERACTIONS * |
1238 | **************************/ |
1239 | |
1240 | r22 = _mm_mul_ps(rsq22,rinv22); |
1241 | r22 = _mm_andnot_ps(dummy_mask,r22); |
1242 | |
1243 | /* EWALD ELECTROSTATICS */ |
1244 | |
1245 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1246 | ewrt = _mm_mul_ps(r22,ewtabscale); |
1247 | ewitab = _mm_cvttps_epi32(ewrt); |
1248 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1249 | ewitab = _mm_slli_epi32(ewitab,2); |
1250 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1251 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1252 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1253 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1254 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
1255 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1256 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1257 | velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec)); |
1258 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
1259 | |
1260 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1261 | velec = _mm_andnot_ps(dummy_mask,velec); |
1262 | velecsum = _mm_add_ps(velecsum,velec); |
1263 | |
1264 | fscal = felec; |
1265 | |
1266 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1267 | |
1268 | /* Calculate temporary vectorial force */ |
1269 | tx = _mm_mul_ps(fscal,dx22); |
1270 | ty = _mm_mul_ps(fscal,dy22); |
1271 | tz = _mm_mul_ps(fscal,dz22); |
1272 | |
1273 | /* Update vectorial force */ |
1274 | fix2 = _mm_add_ps(fix2,tx); |
1275 | fiy2 = _mm_add_ps(fiy2,ty); |
1276 | fiz2 = _mm_add_ps(fiz2,tz); |
1277 | |
1278 | fjx2 = _mm_add_ps(fjx2,tx); |
1279 | fjy2 = _mm_add_ps(fjy2,ty); |
1280 | fjz2 = _mm_add_ps(fjz2,tz); |
1281 | |
1282 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1283 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1284 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1285 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1286 | |
1287 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1288 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1289 | |
1290 | /* Inner loop uses 412 flops */ |
1291 | } |
1292 | |
1293 | /* End of innermost loop */ |
1294 | |
1295 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1296 | f+i_coord_offset,fshift+i_shift_offset); |
1297 | |
1298 | ggid = gid[iidx]; |
1299 | /* Update potential energies */ |
1300 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1301 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1302 | |
1303 | /* Increment number of inner iterations */ |
1304 | inneriter += j_index_end - j_index_start; |
1305 | |
1306 | /* Outer loop uses 20 flops */ |
1307 | } |
1308 | |
1309 | /* Increment number of outer iterations */ |
1310 | outeriter += nri; |
1311 | |
1312 | /* Update outer/inner flops */ |
1313 | |
1314 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*412)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*20 + inneriter*412; |
1315 | } |
1316 | /* |
1317 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_sse4_1_single |
1318 | * Electrostatics interaction: Ewald |
1319 | * VdW interaction: CubicSplineTable |
1320 | * Geometry: Water3-Water3 |
1321 | * Calculate force/pot: Force |
1322 | */ |
1323 | void |
1324 | nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_sse4_1_single |
1325 | (t_nblist * gmx_restrict nlist, |
1326 | rvec * gmx_restrict xx, |
1327 | rvec * gmx_restrict ff, |
1328 | t_forcerec * gmx_restrict fr, |
1329 | t_mdatoms * gmx_restrict mdatoms, |
1330 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1331 | t_nrnb * gmx_restrict nrnb) |
1332 | { |
1333 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1334 | * just 0 for non-waters. |
1335 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1336 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1337 | */ |
1338 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1339 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1340 | int jnrA,jnrB,jnrC,jnrD; |
1341 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1342 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1343 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1344 | real rcutoff_scalar; |
1345 | real *shiftvec,*fshift,*x,*f; |
1346 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1347 | real scratch[4*DIM3]; |
1348 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1349 | int vdwioffset0; |
1350 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1351 | int vdwioffset1; |
1352 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1353 | int vdwioffset2; |
1354 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1355 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1356 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1357 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1358 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1359 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1360 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1361 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1362 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
1363 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
1364 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
1365 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1366 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1367 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
1368 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1369 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1370 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1371 | real *charge; |
1372 | int nvdwtype; |
1373 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1374 | int *vdwtype; |
1375 | real *vdwparam; |
1376 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1377 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1378 | __m128i vfitab; |
1379 | __m128i ifour = _mm_set1_epi32(4); |
1380 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
1381 | real *vftab; |
1382 | __m128i ewitab; |
1383 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
1384 | real *ewtab; |
1385 | __m128 dummy_mask,cutoff_mask; |
1386 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1387 | __m128 one = _mm_set1_ps(1.0); |
1388 | __m128 two = _mm_set1_ps(2.0); |
1389 | x = xx[0]; |
1390 | f = ff[0]; |
1391 | |
1392 | nri = nlist->nri; |
1393 | iinr = nlist->iinr; |
1394 | jindex = nlist->jindex; |
1395 | jjnr = nlist->jjnr; |
1396 | shiftidx = nlist->shift; |
1397 | gid = nlist->gid; |
1398 | shiftvec = fr->shift_vec[0]; |
1399 | fshift = fr->fshift[0]; |
1400 | facel = _mm_set1_ps(fr->epsfac); |
1401 | charge = mdatoms->chargeA; |
1402 | nvdwtype = fr->ntype; |
1403 | vdwparam = fr->nbfp; |
1404 | vdwtype = mdatoms->typeA; |
1405 | |
1406 | vftab = kernel_data->table_vdw->data; |
1407 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
1408 | |
1409 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
1410 | ewtab = fr->ic->tabq_coul_F; |
1411 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
1412 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
1413 | |
1414 | /* Setup water-specific parameters */ |
1415 | inr = nlist->iinr[0]; |
1416 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
1417 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1418 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1419 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1420 | |
1421 | jq0 = _mm_set1_ps(charge[inr+0]); |
1422 | jq1 = _mm_set1_ps(charge[inr+1]); |
1423 | jq2 = _mm_set1_ps(charge[inr+2]); |
1424 | vdwjidx0A = 2*vdwtype[inr+0]; |
1425 | qq00 = _mm_mul_ps(iq0,jq0); |
1426 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1427 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1428 | qq01 = _mm_mul_ps(iq0,jq1); |
1429 | qq02 = _mm_mul_ps(iq0,jq2); |
1430 | qq10 = _mm_mul_ps(iq1,jq0); |
1431 | qq11 = _mm_mul_ps(iq1,jq1); |
1432 | qq12 = _mm_mul_ps(iq1,jq2); |
1433 | qq20 = _mm_mul_ps(iq2,jq0); |
1434 | qq21 = _mm_mul_ps(iq2,jq1); |
1435 | qq22 = _mm_mul_ps(iq2,jq2); |
1436 | |
1437 | /* Avoid stupid compiler warnings */ |
1438 | jnrA = jnrB = jnrC = jnrD = 0; |
1439 | j_coord_offsetA = 0; |
1440 | j_coord_offsetB = 0; |
1441 | j_coord_offsetC = 0; |
1442 | j_coord_offsetD = 0; |
1443 | |
1444 | outeriter = 0; |
1445 | inneriter = 0; |
1446 | |
1447 | for(iidx=0;iidx<4*DIM3;iidx++) |
1448 | { |
1449 | scratch[iidx] = 0.0; |
1450 | } |
1451 | |
1452 | /* Start outer loop over neighborlists */ |
1453 | for(iidx=0; iidx<nri; iidx++) |
1454 | { |
1455 | /* Load shift vector for this list */ |
1456 | i_shift_offset = DIM3*shiftidx[iidx]; |
1457 | |
1458 | /* Load limits for loop over neighbors */ |
1459 | j_index_start = jindex[iidx]; |
1460 | j_index_end = jindex[iidx+1]; |
1461 | |
1462 | /* Get outer coordinate index */ |
1463 | inr = iinr[iidx]; |
1464 | i_coord_offset = DIM3*inr; |
1465 | |
1466 | /* Load i particle coords and add shift vector */ |
1467 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1468 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
1469 | |
1470 | fix0 = _mm_setzero_ps(); |
1471 | fiy0 = _mm_setzero_ps(); |
1472 | fiz0 = _mm_setzero_ps(); |
1473 | fix1 = _mm_setzero_ps(); |
1474 | fiy1 = _mm_setzero_ps(); |
1475 | fiz1 = _mm_setzero_ps(); |
1476 | fix2 = _mm_setzero_ps(); |
1477 | fiy2 = _mm_setzero_ps(); |
1478 | fiz2 = _mm_setzero_ps(); |
1479 | |
1480 | /* Start inner kernel loop */ |
1481 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1482 | { |
1483 | |
1484 | /* Get j neighbor index, and coordinate index */ |
1485 | jnrA = jjnr[jidx]; |
1486 | jnrB = jjnr[jidx+1]; |
1487 | jnrC = jjnr[jidx+2]; |
1488 | jnrD = jjnr[jidx+3]; |
1489 | j_coord_offsetA = DIM3*jnrA; |
1490 | j_coord_offsetB = DIM3*jnrB; |
1491 | j_coord_offsetC = DIM3*jnrC; |
1492 | j_coord_offsetD = DIM3*jnrD; |
1493 | |
1494 | /* load j atom coordinates */ |
1495 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1496 | x+j_coord_offsetC,x+j_coord_offsetD, |
1497 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1498 | |
1499 | /* Calculate displacement vector */ |
1500 | dx00 = _mm_sub_ps(ix0,jx0); |
1501 | dy00 = _mm_sub_ps(iy0,jy0); |
1502 | dz00 = _mm_sub_ps(iz0,jz0); |
1503 | dx01 = _mm_sub_ps(ix0,jx1); |
1504 | dy01 = _mm_sub_ps(iy0,jy1); |
1505 | dz01 = _mm_sub_ps(iz0,jz1); |
1506 | dx02 = _mm_sub_ps(ix0,jx2); |
1507 | dy02 = _mm_sub_ps(iy0,jy2); |
1508 | dz02 = _mm_sub_ps(iz0,jz2); |
1509 | dx10 = _mm_sub_ps(ix1,jx0); |
1510 | dy10 = _mm_sub_ps(iy1,jy0); |
1511 | dz10 = _mm_sub_ps(iz1,jz0); |
1512 | dx11 = _mm_sub_ps(ix1,jx1); |
1513 | dy11 = _mm_sub_ps(iy1,jy1); |
1514 | dz11 = _mm_sub_ps(iz1,jz1); |
1515 | dx12 = _mm_sub_ps(ix1,jx2); |
1516 | dy12 = _mm_sub_ps(iy1,jy2); |
1517 | dz12 = _mm_sub_ps(iz1,jz2); |
1518 | dx20 = _mm_sub_ps(ix2,jx0); |
1519 | dy20 = _mm_sub_ps(iy2,jy0); |
1520 | dz20 = _mm_sub_ps(iz2,jz0); |
1521 | dx21 = _mm_sub_ps(ix2,jx1); |
1522 | dy21 = _mm_sub_ps(iy2,jy1); |
1523 | dz21 = _mm_sub_ps(iz2,jz1); |
1524 | dx22 = _mm_sub_ps(ix2,jx2); |
1525 | dy22 = _mm_sub_ps(iy2,jy2); |
1526 | dz22 = _mm_sub_ps(iz2,jz2); |
1527 | |
1528 | /* Calculate squared distance and things based on it */ |
1529 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1530 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1531 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1532 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1533 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1534 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1535 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1536 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1537 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1538 | |
1539 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1540 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1541 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1542 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1543 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1544 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1545 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1546 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1547 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1548 | |
1549 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1550 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1551 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1552 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1553 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1554 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1555 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1556 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1557 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1558 | |
1559 | fjx0 = _mm_setzero_ps(); |
1560 | fjy0 = _mm_setzero_ps(); |
1561 | fjz0 = _mm_setzero_ps(); |
1562 | fjx1 = _mm_setzero_ps(); |
1563 | fjy1 = _mm_setzero_ps(); |
1564 | fjz1 = _mm_setzero_ps(); |
1565 | fjx2 = _mm_setzero_ps(); |
1566 | fjy2 = _mm_setzero_ps(); |
1567 | fjz2 = _mm_setzero_ps(); |
1568 | |
1569 | /************************** |
1570 | * CALCULATE INTERACTIONS * |
1571 | **************************/ |
1572 | |
1573 | r00 = _mm_mul_ps(rsq00,rinv00); |
1574 | |
1575 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1576 | rt = _mm_mul_ps(r00,vftabscale); |
1577 | vfitab = _mm_cvttps_epi32(rt); |
1578 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1579 | vfitab = _mm_slli_epi32(vfitab,3); |
1580 | |
1581 | /* EWALD ELECTROSTATICS */ |
1582 | |
1583 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1584 | ewrt = _mm_mul_ps(r00,ewtabscale); |
1585 | ewitab = _mm_cvttps_epi32(ewrt); |
1586 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1587 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1588 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1589 | &ewtabF,&ewtabFn); |
1590 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1591 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
1592 | |
1593 | /* CUBIC SPLINE TABLE DISPERSION */ |
1594 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1595 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1596 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1597 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1598 | _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); |
1599 | Heps = _mm_mul_ps(vfeps,H); |
1600 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1601 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1602 | fvdw6 = _mm_mul_ps(c6_00,FF); |
1603 | |
1604 | /* CUBIC SPLINE TABLE REPULSION */ |
1605 | vfitab = _mm_add_epi32(vfitab,ifour); |
1606 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1607 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1608 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1609 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1610 | _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); |
1611 | Heps = _mm_mul_ps(vfeps,H); |
1612 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1613 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1614 | fvdw12 = _mm_mul_ps(c12_00,FF); |
1615 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
1616 | |
1617 | fscal = _mm_add_ps(felec,fvdw); |
1618 | |
1619 | /* Calculate temporary vectorial force */ |
1620 | tx = _mm_mul_ps(fscal,dx00); |
1621 | ty = _mm_mul_ps(fscal,dy00); |
1622 | tz = _mm_mul_ps(fscal,dz00); |
1623 | |
1624 | /* Update vectorial force */ |
1625 | fix0 = _mm_add_ps(fix0,tx); |
1626 | fiy0 = _mm_add_ps(fiy0,ty); |
1627 | fiz0 = _mm_add_ps(fiz0,tz); |
1628 | |
1629 | fjx0 = _mm_add_ps(fjx0,tx); |
1630 | fjy0 = _mm_add_ps(fjy0,ty); |
1631 | fjz0 = _mm_add_ps(fjz0,tz); |
1632 | |
1633 | /************************** |
1634 | * CALCULATE INTERACTIONS * |
1635 | **************************/ |
1636 | |
1637 | r01 = _mm_mul_ps(rsq01,rinv01); |
1638 | |
1639 | /* EWALD ELECTROSTATICS */ |
1640 | |
1641 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1642 | ewrt = _mm_mul_ps(r01,ewtabscale); |
1643 | ewitab = _mm_cvttps_epi32(ewrt); |
1644 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1645 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1646 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1647 | &ewtabF,&ewtabFn); |
1648 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1649 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
1650 | |
1651 | fscal = felec; |
1652 | |
1653 | /* Calculate temporary vectorial force */ |
1654 | tx = _mm_mul_ps(fscal,dx01); |
1655 | ty = _mm_mul_ps(fscal,dy01); |
1656 | tz = _mm_mul_ps(fscal,dz01); |
1657 | |
1658 | /* Update vectorial force */ |
1659 | fix0 = _mm_add_ps(fix0,tx); |
1660 | fiy0 = _mm_add_ps(fiy0,ty); |
1661 | fiz0 = _mm_add_ps(fiz0,tz); |
1662 | |
1663 | fjx1 = _mm_add_ps(fjx1,tx); |
1664 | fjy1 = _mm_add_ps(fjy1,ty); |
1665 | fjz1 = _mm_add_ps(fjz1,tz); |
1666 | |
1667 | /************************** |
1668 | * CALCULATE INTERACTIONS * |
1669 | **************************/ |
1670 | |
1671 | r02 = _mm_mul_ps(rsq02,rinv02); |
1672 | |
1673 | /* EWALD ELECTROSTATICS */ |
1674 | |
1675 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1676 | ewrt = _mm_mul_ps(r02,ewtabscale); |
1677 | ewitab = _mm_cvttps_epi32(ewrt); |
1678 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1679 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1680 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1681 | &ewtabF,&ewtabFn); |
1682 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1683 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
1684 | |
1685 | fscal = felec; |
1686 | |
1687 | /* Calculate temporary vectorial force */ |
1688 | tx = _mm_mul_ps(fscal,dx02); |
1689 | ty = _mm_mul_ps(fscal,dy02); |
1690 | tz = _mm_mul_ps(fscal,dz02); |
1691 | |
1692 | /* Update vectorial force */ |
1693 | fix0 = _mm_add_ps(fix0,tx); |
1694 | fiy0 = _mm_add_ps(fiy0,ty); |
1695 | fiz0 = _mm_add_ps(fiz0,tz); |
1696 | |
1697 | fjx2 = _mm_add_ps(fjx2,tx); |
1698 | fjy2 = _mm_add_ps(fjy2,ty); |
1699 | fjz2 = _mm_add_ps(fjz2,tz); |
1700 | |
1701 | /************************** |
1702 | * CALCULATE INTERACTIONS * |
1703 | **************************/ |
1704 | |
1705 | r10 = _mm_mul_ps(rsq10,rinv10); |
1706 | |
1707 | /* EWALD ELECTROSTATICS */ |
1708 | |
1709 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1710 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1711 | ewitab = _mm_cvttps_epi32(ewrt); |
1712 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1713 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1714 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1715 | &ewtabF,&ewtabFn); |
1716 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1717 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1718 | |
1719 | fscal = felec; |
1720 | |
1721 | /* Calculate temporary vectorial force */ |
1722 | tx = _mm_mul_ps(fscal,dx10); |
1723 | ty = _mm_mul_ps(fscal,dy10); |
1724 | tz = _mm_mul_ps(fscal,dz10); |
1725 | |
1726 | /* Update vectorial force */ |
1727 | fix1 = _mm_add_ps(fix1,tx); |
1728 | fiy1 = _mm_add_ps(fiy1,ty); |
1729 | fiz1 = _mm_add_ps(fiz1,tz); |
1730 | |
1731 | fjx0 = _mm_add_ps(fjx0,tx); |
1732 | fjy0 = _mm_add_ps(fjy0,ty); |
1733 | fjz0 = _mm_add_ps(fjz0,tz); |
1734 | |
1735 | /************************** |
1736 | * CALCULATE INTERACTIONS * |
1737 | **************************/ |
1738 | |
1739 | r11 = _mm_mul_ps(rsq11,rinv11); |
1740 | |
1741 | /* EWALD ELECTROSTATICS */ |
1742 | |
1743 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1744 | ewrt = _mm_mul_ps(r11,ewtabscale); |
1745 | ewitab = _mm_cvttps_epi32(ewrt); |
1746 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1747 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1748 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1749 | &ewtabF,&ewtabFn); |
1750 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1751 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
1752 | |
1753 | fscal = felec; |
1754 | |
1755 | /* Calculate temporary vectorial force */ |
1756 | tx = _mm_mul_ps(fscal,dx11); |
1757 | ty = _mm_mul_ps(fscal,dy11); |
1758 | tz = _mm_mul_ps(fscal,dz11); |
1759 | |
1760 | /* Update vectorial force */ |
1761 | fix1 = _mm_add_ps(fix1,tx); |
1762 | fiy1 = _mm_add_ps(fiy1,ty); |
1763 | fiz1 = _mm_add_ps(fiz1,tz); |
1764 | |
1765 | fjx1 = _mm_add_ps(fjx1,tx); |
1766 | fjy1 = _mm_add_ps(fjy1,ty); |
1767 | fjz1 = _mm_add_ps(fjz1,tz); |
1768 | |
1769 | /************************** |
1770 | * CALCULATE INTERACTIONS * |
1771 | **************************/ |
1772 | |
1773 | r12 = _mm_mul_ps(rsq12,rinv12); |
1774 | |
1775 | /* EWALD ELECTROSTATICS */ |
1776 | |
1777 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1778 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1779 | ewitab = _mm_cvttps_epi32(ewrt); |
1780 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1781 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1782 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1783 | &ewtabF,&ewtabFn); |
1784 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1785 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1786 | |
1787 | fscal = felec; |
1788 | |
1789 | /* Calculate temporary vectorial force */ |
1790 | tx = _mm_mul_ps(fscal,dx12); |
1791 | ty = _mm_mul_ps(fscal,dy12); |
1792 | tz = _mm_mul_ps(fscal,dz12); |
1793 | |
1794 | /* Update vectorial force */ |
1795 | fix1 = _mm_add_ps(fix1,tx); |
1796 | fiy1 = _mm_add_ps(fiy1,ty); |
1797 | fiz1 = _mm_add_ps(fiz1,tz); |
1798 | |
1799 | fjx2 = _mm_add_ps(fjx2,tx); |
1800 | fjy2 = _mm_add_ps(fjy2,ty); |
1801 | fjz2 = _mm_add_ps(fjz2,tz); |
1802 | |
1803 | /************************** |
1804 | * CALCULATE INTERACTIONS * |
1805 | **************************/ |
1806 | |
1807 | r20 = _mm_mul_ps(rsq20,rinv20); |
1808 | |
1809 | /* EWALD ELECTROSTATICS */ |
1810 | |
1811 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1812 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1813 | ewitab = _mm_cvttps_epi32(ewrt); |
1814 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1815 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1816 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1817 | &ewtabF,&ewtabFn); |
1818 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1819 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1820 | |
1821 | fscal = felec; |
1822 | |
1823 | /* Calculate temporary vectorial force */ |
1824 | tx = _mm_mul_ps(fscal,dx20); |
1825 | ty = _mm_mul_ps(fscal,dy20); |
1826 | tz = _mm_mul_ps(fscal,dz20); |
1827 | |
1828 | /* Update vectorial force */ |
1829 | fix2 = _mm_add_ps(fix2,tx); |
1830 | fiy2 = _mm_add_ps(fiy2,ty); |
1831 | fiz2 = _mm_add_ps(fiz2,tz); |
1832 | |
1833 | fjx0 = _mm_add_ps(fjx0,tx); |
1834 | fjy0 = _mm_add_ps(fjy0,ty); |
1835 | fjz0 = _mm_add_ps(fjz0,tz); |
1836 | |
1837 | /************************** |
1838 | * CALCULATE INTERACTIONS * |
1839 | **************************/ |
1840 | |
1841 | r21 = _mm_mul_ps(rsq21,rinv21); |
1842 | |
1843 | /* EWALD ELECTROSTATICS */ |
1844 | |
1845 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1846 | ewrt = _mm_mul_ps(r21,ewtabscale); |
1847 | ewitab = _mm_cvttps_epi32(ewrt); |
1848 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1849 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1850 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1851 | &ewtabF,&ewtabFn); |
1852 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1853 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
1854 | |
1855 | fscal = felec; |
1856 | |
1857 | /* Calculate temporary vectorial force */ |
1858 | tx = _mm_mul_ps(fscal,dx21); |
1859 | ty = _mm_mul_ps(fscal,dy21); |
1860 | tz = _mm_mul_ps(fscal,dz21); |
1861 | |
1862 | /* Update vectorial force */ |
1863 | fix2 = _mm_add_ps(fix2,tx); |
1864 | fiy2 = _mm_add_ps(fiy2,ty); |
1865 | fiz2 = _mm_add_ps(fiz2,tz); |
1866 | |
1867 | fjx1 = _mm_add_ps(fjx1,tx); |
1868 | fjy1 = _mm_add_ps(fjy1,ty); |
1869 | fjz1 = _mm_add_ps(fjz1,tz); |
1870 | |
1871 | /************************** |
1872 | * CALCULATE INTERACTIONS * |
1873 | **************************/ |
1874 | |
1875 | r22 = _mm_mul_ps(rsq22,rinv22); |
1876 | |
1877 | /* EWALD ELECTROSTATICS */ |
1878 | |
1879 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1880 | ewrt = _mm_mul_ps(r22,ewtabscale); |
1881 | ewitab = _mm_cvttps_epi32(ewrt); |
1882 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1883 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1884 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1885 | &ewtabF,&ewtabFn); |
1886 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1887 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
1888 | |
1889 | fscal = felec; |
1890 | |
1891 | /* Calculate temporary vectorial force */ |
1892 | tx = _mm_mul_ps(fscal,dx22); |
1893 | ty = _mm_mul_ps(fscal,dy22); |
1894 | tz = _mm_mul_ps(fscal,dz22); |
1895 | |
1896 | /* Update vectorial force */ |
1897 | fix2 = _mm_add_ps(fix2,tx); |
1898 | fiy2 = _mm_add_ps(fiy2,ty); |
1899 | fiz2 = _mm_add_ps(fiz2,tz); |
1900 | |
1901 | fjx2 = _mm_add_ps(fjx2,tx); |
1902 | fjy2 = _mm_add_ps(fjy2,ty); |
1903 | fjz2 = _mm_add_ps(fjz2,tz); |
1904 | |
1905 | fjptrA = f+j_coord_offsetA; |
1906 | fjptrB = f+j_coord_offsetB; |
1907 | fjptrC = f+j_coord_offsetC; |
1908 | fjptrD = f+j_coord_offsetD; |
1909 | |
1910 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1911 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1912 | |
1913 | /* Inner loop uses 350 flops */ |
1914 | } |
1915 | |
1916 | if(jidx<j_index_end) |
1917 | { |
1918 | |
1919 | /* Get j neighbor index, and coordinate index */ |
1920 | jnrlistA = jjnr[jidx]; |
1921 | jnrlistB = jjnr[jidx+1]; |
1922 | jnrlistC = jjnr[jidx+2]; |
1923 | jnrlistD = jjnr[jidx+3]; |
1924 | /* Sign of each element will be negative for non-real atoms. |
1925 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1926 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1927 | */ |
1928 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1929 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1930 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1931 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1932 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1933 | j_coord_offsetA = DIM3*jnrA; |
1934 | j_coord_offsetB = DIM3*jnrB; |
1935 | j_coord_offsetC = DIM3*jnrC; |
1936 | j_coord_offsetD = DIM3*jnrD; |
1937 | |
1938 | /* load j atom coordinates */ |
1939 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1940 | x+j_coord_offsetC,x+j_coord_offsetD, |
1941 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1942 | |
1943 | /* Calculate displacement vector */ |
1944 | dx00 = _mm_sub_ps(ix0,jx0); |
1945 | dy00 = _mm_sub_ps(iy0,jy0); |
1946 | dz00 = _mm_sub_ps(iz0,jz0); |
1947 | dx01 = _mm_sub_ps(ix0,jx1); |
1948 | dy01 = _mm_sub_ps(iy0,jy1); |
1949 | dz01 = _mm_sub_ps(iz0,jz1); |
1950 | dx02 = _mm_sub_ps(ix0,jx2); |
1951 | dy02 = _mm_sub_ps(iy0,jy2); |
1952 | dz02 = _mm_sub_ps(iz0,jz2); |
1953 | dx10 = _mm_sub_ps(ix1,jx0); |
1954 | dy10 = _mm_sub_ps(iy1,jy0); |
1955 | dz10 = _mm_sub_ps(iz1,jz0); |
1956 | dx11 = _mm_sub_ps(ix1,jx1); |
1957 | dy11 = _mm_sub_ps(iy1,jy1); |
1958 | dz11 = _mm_sub_ps(iz1,jz1); |
1959 | dx12 = _mm_sub_ps(ix1,jx2); |
1960 | dy12 = _mm_sub_ps(iy1,jy2); |
1961 | dz12 = _mm_sub_ps(iz1,jz2); |
1962 | dx20 = _mm_sub_ps(ix2,jx0); |
1963 | dy20 = _mm_sub_ps(iy2,jy0); |
1964 | dz20 = _mm_sub_ps(iz2,jz0); |
1965 | dx21 = _mm_sub_ps(ix2,jx1); |
1966 | dy21 = _mm_sub_ps(iy2,jy1); |
1967 | dz21 = _mm_sub_ps(iz2,jz1); |
1968 | dx22 = _mm_sub_ps(ix2,jx2); |
1969 | dy22 = _mm_sub_ps(iy2,jy2); |
1970 | dz22 = _mm_sub_ps(iz2,jz2); |
1971 | |
1972 | /* Calculate squared distance and things based on it */ |
1973 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1974 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1975 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1976 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1977 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1978 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1979 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1980 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1981 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1982 | |
1983 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1984 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1985 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1986 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1987 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1988 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1989 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1990 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1991 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1992 | |
1993 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1994 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1995 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1996 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1997 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1998 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1999 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
2000 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
2001 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
2002 | |
2003 | fjx0 = _mm_setzero_ps(); |
2004 | fjy0 = _mm_setzero_ps(); |
2005 | fjz0 = _mm_setzero_ps(); |
2006 | fjx1 = _mm_setzero_ps(); |
2007 | fjy1 = _mm_setzero_ps(); |
2008 | fjz1 = _mm_setzero_ps(); |
2009 | fjx2 = _mm_setzero_ps(); |
2010 | fjy2 = _mm_setzero_ps(); |
2011 | fjz2 = _mm_setzero_ps(); |
2012 | |
2013 | /************************** |
2014 | * CALCULATE INTERACTIONS * |
2015 | **************************/ |
2016 | |
2017 | r00 = _mm_mul_ps(rsq00,rinv00); |
2018 | r00 = _mm_andnot_ps(dummy_mask,r00); |
2019 | |
2020 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
2021 | rt = _mm_mul_ps(r00,vftabscale); |
2022 | vfitab = _mm_cvttps_epi32(rt); |
2023 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2024 | vfitab = _mm_slli_epi32(vfitab,3); |
2025 | |
2026 | /* EWALD ELECTROSTATICS */ |
2027 | |
2028 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2029 | ewrt = _mm_mul_ps(r00,ewtabscale); |
2030 | ewitab = _mm_cvttps_epi32(ewrt); |
2031 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2032 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2033 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2034 | &ewtabF,&ewtabFn); |
2035 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2036 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
2037 | |
2038 | /* CUBIC SPLINE TABLE DISPERSION */ |
2039 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2040 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2041 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2042 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2043 | _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); |
2044 | Heps = _mm_mul_ps(vfeps,H); |
2045 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2046 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2047 | fvdw6 = _mm_mul_ps(c6_00,FF); |
2048 | |
2049 | /* CUBIC SPLINE TABLE REPULSION */ |
2050 | vfitab = _mm_add_epi32(vfitab,ifour); |
2051 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
2052 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
2053 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
2054 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
2055 | _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); |
2056 | Heps = _mm_mul_ps(vfeps,H); |
2057 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
2058 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
2059 | fvdw12 = _mm_mul_ps(c12_00,FF); |
2060 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
2061 | |
2062 | fscal = _mm_add_ps(felec,fvdw); |
2063 | |
2064 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2065 | |
2066 | /* Calculate temporary vectorial force */ |
2067 | tx = _mm_mul_ps(fscal,dx00); |
2068 | ty = _mm_mul_ps(fscal,dy00); |
2069 | tz = _mm_mul_ps(fscal,dz00); |
2070 | |
2071 | /* Update vectorial force */ |
2072 | fix0 = _mm_add_ps(fix0,tx); |
2073 | fiy0 = _mm_add_ps(fiy0,ty); |
2074 | fiz0 = _mm_add_ps(fiz0,tz); |
2075 | |
2076 | fjx0 = _mm_add_ps(fjx0,tx); |
2077 | fjy0 = _mm_add_ps(fjy0,ty); |
2078 | fjz0 = _mm_add_ps(fjz0,tz); |
2079 | |
2080 | /************************** |
2081 | * CALCULATE INTERACTIONS * |
2082 | **************************/ |
2083 | |
2084 | r01 = _mm_mul_ps(rsq01,rinv01); |
2085 | r01 = _mm_andnot_ps(dummy_mask,r01); |
2086 | |
2087 | /* EWALD ELECTROSTATICS */ |
2088 | |
2089 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2090 | ewrt = _mm_mul_ps(r01,ewtabscale); |
2091 | ewitab = _mm_cvttps_epi32(ewrt); |
2092 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2093 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2094 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2095 | &ewtabF,&ewtabFn); |
2096 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2097 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
2098 | |
2099 | fscal = felec; |
2100 | |
2101 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2102 | |
2103 | /* Calculate temporary vectorial force */ |
2104 | tx = _mm_mul_ps(fscal,dx01); |
2105 | ty = _mm_mul_ps(fscal,dy01); |
2106 | tz = _mm_mul_ps(fscal,dz01); |
2107 | |
2108 | /* Update vectorial force */ |
2109 | fix0 = _mm_add_ps(fix0,tx); |
2110 | fiy0 = _mm_add_ps(fiy0,ty); |
2111 | fiz0 = _mm_add_ps(fiz0,tz); |
2112 | |
2113 | fjx1 = _mm_add_ps(fjx1,tx); |
2114 | fjy1 = _mm_add_ps(fjy1,ty); |
2115 | fjz1 = _mm_add_ps(fjz1,tz); |
2116 | |
2117 | /************************** |
2118 | * CALCULATE INTERACTIONS * |
2119 | **************************/ |
2120 | |
2121 | r02 = _mm_mul_ps(rsq02,rinv02); |
2122 | r02 = _mm_andnot_ps(dummy_mask,r02); |
2123 | |
2124 | /* EWALD ELECTROSTATICS */ |
2125 | |
2126 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2127 | ewrt = _mm_mul_ps(r02,ewtabscale); |
2128 | ewitab = _mm_cvttps_epi32(ewrt); |
2129 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2130 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2131 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2132 | &ewtabF,&ewtabFn); |
2133 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2134 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
2135 | |
2136 | fscal = felec; |
2137 | |
2138 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2139 | |
2140 | /* Calculate temporary vectorial force */ |
2141 | tx = _mm_mul_ps(fscal,dx02); |
2142 | ty = _mm_mul_ps(fscal,dy02); |
2143 | tz = _mm_mul_ps(fscal,dz02); |
2144 | |
2145 | /* Update vectorial force */ |
2146 | fix0 = _mm_add_ps(fix0,tx); |
2147 | fiy0 = _mm_add_ps(fiy0,ty); |
2148 | fiz0 = _mm_add_ps(fiz0,tz); |
2149 | |
2150 | fjx2 = _mm_add_ps(fjx2,tx); |
2151 | fjy2 = _mm_add_ps(fjy2,ty); |
2152 | fjz2 = _mm_add_ps(fjz2,tz); |
2153 | |
2154 | /************************** |
2155 | * CALCULATE INTERACTIONS * |
2156 | **************************/ |
2157 | |
2158 | r10 = _mm_mul_ps(rsq10,rinv10); |
2159 | r10 = _mm_andnot_ps(dummy_mask,r10); |
2160 | |
2161 | /* EWALD ELECTROSTATICS */ |
2162 | |
2163 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2164 | ewrt = _mm_mul_ps(r10,ewtabscale); |
2165 | ewitab = _mm_cvttps_epi32(ewrt); |
2166 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2167 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2168 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2169 | &ewtabF,&ewtabFn); |
2170 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2171 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
2172 | |
2173 | fscal = felec; |
2174 | |
2175 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2176 | |
2177 | /* Calculate temporary vectorial force */ |
2178 | tx = _mm_mul_ps(fscal,dx10); |
2179 | ty = _mm_mul_ps(fscal,dy10); |
2180 | tz = _mm_mul_ps(fscal,dz10); |
2181 | |
2182 | /* Update vectorial force */ |
2183 | fix1 = _mm_add_ps(fix1,tx); |
2184 | fiy1 = _mm_add_ps(fiy1,ty); |
2185 | fiz1 = _mm_add_ps(fiz1,tz); |
2186 | |
2187 | fjx0 = _mm_add_ps(fjx0,tx); |
2188 | fjy0 = _mm_add_ps(fjy0,ty); |
2189 | fjz0 = _mm_add_ps(fjz0,tz); |
2190 | |
2191 | /************************** |
2192 | * CALCULATE INTERACTIONS * |
2193 | **************************/ |
2194 | |
2195 | r11 = _mm_mul_ps(rsq11,rinv11); |
2196 | r11 = _mm_andnot_ps(dummy_mask,r11); |
2197 | |
2198 | /* EWALD ELECTROSTATICS */ |
2199 | |
2200 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2201 | ewrt = _mm_mul_ps(r11,ewtabscale); |
2202 | ewitab = _mm_cvttps_epi32(ewrt); |
2203 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2204 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2205 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2206 | &ewtabF,&ewtabFn); |
2207 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2208 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
2209 | |
2210 | fscal = felec; |
2211 | |
2212 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2213 | |
2214 | /* Calculate temporary vectorial force */ |
2215 | tx = _mm_mul_ps(fscal,dx11); |
2216 | ty = _mm_mul_ps(fscal,dy11); |
2217 | tz = _mm_mul_ps(fscal,dz11); |
2218 | |
2219 | /* Update vectorial force */ |
2220 | fix1 = _mm_add_ps(fix1,tx); |
2221 | fiy1 = _mm_add_ps(fiy1,ty); |
2222 | fiz1 = _mm_add_ps(fiz1,tz); |
2223 | |
2224 | fjx1 = _mm_add_ps(fjx1,tx); |
2225 | fjy1 = _mm_add_ps(fjy1,ty); |
2226 | fjz1 = _mm_add_ps(fjz1,tz); |
2227 | |
2228 | /************************** |
2229 | * CALCULATE INTERACTIONS * |
2230 | **************************/ |
2231 | |
2232 | r12 = _mm_mul_ps(rsq12,rinv12); |
2233 | r12 = _mm_andnot_ps(dummy_mask,r12); |
2234 | |
2235 | /* EWALD ELECTROSTATICS */ |
2236 | |
2237 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2238 | ewrt = _mm_mul_ps(r12,ewtabscale); |
2239 | ewitab = _mm_cvttps_epi32(ewrt); |
2240 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2241 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2242 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2243 | &ewtabF,&ewtabFn); |
2244 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2245 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
2246 | |
2247 | fscal = felec; |
2248 | |
2249 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2250 | |
2251 | /* Calculate temporary vectorial force */ |
2252 | tx = _mm_mul_ps(fscal,dx12); |
2253 | ty = _mm_mul_ps(fscal,dy12); |
2254 | tz = _mm_mul_ps(fscal,dz12); |
2255 | |
2256 | /* Update vectorial force */ |
2257 | fix1 = _mm_add_ps(fix1,tx); |
2258 | fiy1 = _mm_add_ps(fiy1,ty); |
2259 | fiz1 = _mm_add_ps(fiz1,tz); |
2260 | |
2261 | fjx2 = _mm_add_ps(fjx2,tx); |
2262 | fjy2 = _mm_add_ps(fjy2,ty); |
2263 | fjz2 = _mm_add_ps(fjz2,tz); |
2264 | |
2265 | /************************** |
2266 | * CALCULATE INTERACTIONS * |
2267 | **************************/ |
2268 | |
2269 | r20 = _mm_mul_ps(rsq20,rinv20); |
2270 | r20 = _mm_andnot_ps(dummy_mask,r20); |
2271 | |
2272 | /* EWALD ELECTROSTATICS */ |
2273 | |
2274 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2275 | ewrt = _mm_mul_ps(r20,ewtabscale); |
2276 | ewitab = _mm_cvttps_epi32(ewrt); |
2277 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2278 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2279 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2280 | &ewtabF,&ewtabFn); |
2281 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2282 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
2283 | |
2284 | fscal = felec; |
2285 | |
2286 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2287 | |
2288 | /* Calculate temporary vectorial force */ |
2289 | tx = _mm_mul_ps(fscal,dx20); |
2290 | ty = _mm_mul_ps(fscal,dy20); |
2291 | tz = _mm_mul_ps(fscal,dz20); |
2292 | |
2293 | /* Update vectorial force */ |
2294 | fix2 = _mm_add_ps(fix2,tx); |
2295 | fiy2 = _mm_add_ps(fiy2,ty); |
2296 | fiz2 = _mm_add_ps(fiz2,tz); |
2297 | |
2298 | fjx0 = _mm_add_ps(fjx0,tx); |
2299 | fjy0 = _mm_add_ps(fjy0,ty); |
2300 | fjz0 = _mm_add_ps(fjz0,tz); |
2301 | |
2302 | /************************** |
2303 | * CALCULATE INTERACTIONS * |
2304 | **************************/ |
2305 | |
2306 | r21 = _mm_mul_ps(rsq21,rinv21); |
2307 | r21 = _mm_andnot_ps(dummy_mask,r21); |
2308 | |
2309 | /* EWALD ELECTROSTATICS */ |
2310 | |
2311 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2312 | ewrt = _mm_mul_ps(r21,ewtabscale); |
2313 | ewitab = _mm_cvttps_epi32(ewrt); |
2314 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2315 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2316 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2317 | &ewtabF,&ewtabFn); |
2318 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2319 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
2320 | |
2321 | fscal = felec; |
2322 | |
2323 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2324 | |
2325 | /* Calculate temporary vectorial force */ |
2326 | tx = _mm_mul_ps(fscal,dx21); |
2327 | ty = _mm_mul_ps(fscal,dy21); |
2328 | tz = _mm_mul_ps(fscal,dz21); |
2329 | |
2330 | /* Update vectorial force */ |
2331 | fix2 = _mm_add_ps(fix2,tx); |
2332 | fiy2 = _mm_add_ps(fiy2,ty); |
2333 | fiz2 = _mm_add_ps(fiz2,tz); |
2334 | |
2335 | fjx1 = _mm_add_ps(fjx1,tx); |
2336 | fjy1 = _mm_add_ps(fjy1,ty); |
2337 | fjz1 = _mm_add_ps(fjz1,tz); |
2338 | |
2339 | /************************** |
2340 | * CALCULATE INTERACTIONS * |
2341 | **************************/ |
2342 | |
2343 | r22 = _mm_mul_ps(rsq22,rinv22); |
2344 | r22 = _mm_andnot_ps(dummy_mask,r22); |
2345 | |
2346 | /* EWALD ELECTROSTATICS */ |
2347 | |
2348 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2349 | ewrt = _mm_mul_ps(r22,ewtabscale); |
2350 | ewitab = _mm_cvttps_epi32(ewrt); |
2351 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2352 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
2353 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
2354 | &ewtabF,&ewtabFn); |
2355 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2356 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
2357 | |
2358 | fscal = felec; |
2359 | |
2360 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2361 | |
2362 | /* Calculate temporary vectorial force */ |
2363 | tx = _mm_mul_ps(fscal,dx22); |
2364 | ty = _mm_mul_ps(fscal,dy22); |
2365 | tz = _mm_mul_ps(fscal,dz22); |
2366 | |
2367 | /* Update vectorial force */ |
2368 | fix2 = _mm_add_ps(fix2,tx); |
2369 | fiy2 = _mm_add_ps(fiy2,ty); |
2370 | fiz2 = _mm_add_ps(fiz2,tz); |
2371 | |
2372 | fjx2 = _mm_add_ps(fjx2,tx); |
2373 | fjy2 = _mm_add_ps(fjy2,ty); |
2374 | fjz2 = _mm_add_ps(fjz2,tz); |
2375 | |
2376 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2377 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2378 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2379 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2380 | |
2381 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2382 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
2383 | |
2384 | /* Inner loop uses 359 flops */ |
2385 | } |
2386 | |
2387 | /* End of innermost loop */ |
2388 | |
2389 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
2390 | f+i_coord_offset,fshift+i_shift_offset); |
2391 | |
2392 | /* Increment number of inner iterations */ |
2393 | inneriter += j_index_end - j_index_start; |
2394 | |
2395 | /* Outer loop uses 18 flops */ |
2396 | } |
2397 | |
2398 | /* Increment number of outer iterations */ |
2399 | outeriter += nri; |
2400 | |
2401 | /* Update outer/inner flops */ |
2402 | |
2403 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*359)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*18 + inneriter *359; |
2404 | } |