File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwCSTab_GeomW3P1_sse4_1_single.c |
Location: | line 818, column 5 |
Description: | Value stored to 'j_coord_offsetB' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
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13 | * |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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26 | * control is crucial - bugs must be traceable. We will be happy to |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: CubicSplineTable |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEw_VdwCSTab_GeomW3P1_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 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
94 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
95 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
96 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
97 | real *charge; |
98 | int nvdwtype; |
99 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
100 | int *vdwtype; |
101 | real *vdwparam; |
102 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
103 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
104 | __m128i vfitab; |
105 | __m128i ifour = _mm_set1_epi32(4); |
106 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
107 | real *vftab; |
108 | __m128i ewitab; |
109 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
110 | real *ewtab; |
111 | __m128 dummy_mask,cutoff_mask; |
112 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
113 | __m128 one = _mm_set1_ps(1.0); |
114 | __m128 two = _mm_set1_ps(2.0); |
115 | x = xx[0]; |
116 | f = ff[0]; |
117 | |
118 | nri = nlist->nri; |
119 | iinr = nlist->iinr; |
120 | jindex = nlist->jindex; |
121 | jjnr = nlist->jjnr; |
122 | shiftidx = nlist->shift; |
123 | gid = nlist->gid; |
124 | shiftvec = fr->shift_vec[0]; |
125 | fshift = fr->fshift[0]; |
126 | facel = _mm_set1_ps(fr->epsfac); |
127 | charge = mdatoms->chargeA; |
128 | nvdwtype = fr->ntype; |
129 | vdwparam = fr->nbfp; |
130 | vdwtype = mdatoms->typeA; |
131 | |
132 | vftab = kernel_data->table_vdw->data; |
133 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
134 | |
135 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
136 | ewtab = fr->ic->tabq_coul_FDV0; |
137 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
138 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
139 | |
140 | /* Setup water-specific parameters */ |
141 | inr = nlist->iinr[0]; |
142 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
143 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
144 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
145 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
146 | |
147 | /* Avoid stupid compiler warnings */ |
148 | jnrA = jnrB = jnrC = jnrD = 0; |
149 | j_coord_offsetA = 0; |
150 | j_coord_offsetB = 0; |
151 | j_coord_offsetC = 0; |
152 | j_coord_offsetD = 0; |
153 | |
154 | outeriter = 0; |
155 | inneriter = 0; |
156 | |
157 | for(iidx=0;iidx<4*DIM3;iidx++) |
158 | { |
159 | scratch[iidx] = 0.0; |
160 | } |
161 | |
162 | /* Start outer loop over neighborlists */ |
163 | for(iidx=0; iidx<nri; iidx++) |
164 | { |
165 | /* Load shift vector for this list */ |
166 | i_shift_offset = DIM3*shiftidx[iidx]; |
167 | |
168 | /* Load limits for loop over neighbors */ |
169 | j_index_start = jindex[iidx]; |
170 | j_index_end = jindex[iidx+1]; |
171 | |
172 | /* Get outer coordinate index */ |
173 | inr = iinr[iidx]; |
174 | i_coord_offset = DIM3*inr; |
175 | |
176 | /* Load i particle coords and add shift vector */ |
177 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
178 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
179 | |
180 | fix0 = _mm_setzero_ps(); |
181 | fiy0 = _mm_setzero_ps(); |
182 | fiz0 = _mm_setzero_ps(); |
183 | fix1 = _mm_setzero_ps(); |
184 | fiy1 = _mm_setzero_ps(); |
185 | fiz1 = _mm_setzero_ps(); |
186 | fix2 = _mm_setzero_ps(); |
187 | fiy2 = _mm_setzero_ps(); |
188 | fiz2 = _mm_setzero_ps(); |
189 | |
190 | /* Reset potential sums */ |
191 | velecsum = _mm_setzero_ps(); |
192 | vvdwsum = _mm_setzero_ps(); |
193 | |
194 | /* Start inner kernel loop */ |
195 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
196 | { |
197 | |
198 | /* Get j neighbor index, and coordinate index */ |
199 | jnrA = jjnr[jidx]; |
200 | jnrB = jjnr[jidx+1]; |
201 | jnrC = jjnr[jidx+2]; |
202 | jnrD = jjnr[jidx+3]; |
203 | j_coord_offsetA = DIM3*jnrA; |
204 | j_coord_offsetB = DIM3*jnrB; |
205 | j_coord_offsetC = DIM3*jnrC; |
206 | j_coord_offsetD = DIM3*jnrD; |
207 | |
208 | /* load j atom coordinates */ |
209 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
210 | x+j_coord_offsetC,x+j_coord_offsetD, |
211 | &jx0,&jy0,&jz0); |
212 | |
213 | /* Calculate displacement vector */ |
214 | dx00 = _mm_sub_ps(ix0,jx0); |
215 | dy00 = _mm_sub_ps(iy0,jy0); |
216 | dz00 = _mm_sub_ps(iz0,jz0); |
217 | dx10 = _mm_sub_ps(ix1,jx0); |
218 | dy10 = _mm_sub_ps(iy1,jy0); |
219 | dz10 = _mm_sub_ps(iz1,jz0); |
220 | dx20 = _mm_sub_ps(ix2,jx0); |
221 | dy20 = _mm_sub_ps(iy2,jy0); |
222 | dz20 = _mm_sub_ps(iz2,jz0); |
223 | |
224 | /* Calculate squared distance and things based on it */ |
225 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
226 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
227 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
228 | |
229 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
230 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
231 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
232 | |
233 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
234 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
235 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
236 | |
237 | /* Load parameters for j particles */ |
238 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
239 | charge+jnrC+0,charge+jnrD+0); |
240 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
241 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
242 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
243 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
244 | |
245 | fjx0 = _mm_setzero_ps(); |
246 | fjy0 = _mm_setzero_ps(); |
247 | fjz0 = _mm_setzero_ps(); |
248 | |
249 | /************************** |
250 | * CALCULATE INTERACTIONS * |
251 | **************************/ |
252 | |
253 | r00 = _mm_mul_ps(rsq00,rinv00); |
254 | |
255 | /* Compute parameters for interactions between i and j atoms */ |
256 | qq00 = _mm_mul_ps(iq0,jq0); |
257 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
258 | vdwparam+vdwioffset0+vdwjidx0B, |
259 | vdwparam+vdwioffset0+vdwjidx0C, |
260 | vdwparam+vdwioffset0+vdwjidx0D, |
261 | &c6_00,&c12_00); |
262 | |
263 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
264 | rt = _mm_mul_ps(r00,vftabscale); |
265 | vfitab = _mm_cvttps_epi32(rt); |
266 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
267 | vfitab = _mm_slli_epi32(vfitab,3); |
268 | |
269 | /* EWALD ELECTROSTATICS */ |
270 | |
271 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
272 | ewrt = _mm_mul_ps(r00,ewtabscale); |
273 | ewitab = _mm_cvttps_epi32(ewrt); |
274 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
275 | ewitab = _mm_slli_epi32(ewitab,2); |
276 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
277 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
278 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
279 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
280 | _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); |
281 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
282 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
283 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
284 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
285 | |
286 | /* CUBIC SPLINE TABLE DISPERSION */ |
287 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
288 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
289 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
290 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
291 | _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); |
292 | Heps = _mm_mul_ps(vfeps,H); |
293 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
294 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
295 | vvdw6 = _mm_mul_ps(c6_00,VV); |
296 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
297 | fvdw6 = _mm_mul_ps(c6_00,FF); |
298 | |
299 | /* CUBIC SPLINE TABLE REPULSION */ |
300 | vfitab = _mm_add_epi32(vfitab,ifour); |
301 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
302 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
303 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
304 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
305 | _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); |
306 | Heps = _mm_mul_ps(vfeps,H); |
307 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
308 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
309 | vvdw12 = _mm_mul_ps(c12_00,VV); |
310 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
311 | fvdw12 = _mm_mul_ps(c12_00,FF); |
312 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
313 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
314 | |
315 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
316 | velecsum = _mm_add_ps(velecsum,velec); |
317 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
318 | |
319 | fscal = _mm_add_ps(felec,fvdw); |
320 | |
321 | /* Calculate temporary vectorial force */ |
322 | tx = _mm_mul_ps(fscal,dx00); |
323 | ty = _mm_mul_ps(fscal,dy00); |
324 | tz = _mm_mul_ps(fscal,dz00); |
325 | |
326 | /* Update vectorial force */ |
327 | fix0 = _mm_add_ps(fix0,tx); |
328 | fiy0 = _mm_add_ps(fiy0,ty); |
329 | fiz0 = _mm_add_ps(fiz0,tz); |
330 | |
331 | fjx0 = _mm_add_ps(fjx0,tx); |
332 | fjy0 = _mm_add_ps(fjy0,ty); |
333 | fjz0 = _mm_add_ps(fjz0,tz); |
334 | |
335 | /************************** |
336 | * CALCULATE INTERACTIONS * |
337 | **************************/ |
338 | |
339 | r10 = _mm_mul_ps(rsq10,rinv10); |
340 | |
341 | /* Compute parameters for interactions between i and j atoms */ |
342 | qq10 = _mm_mul_ps(iq1,jq0); |
343 | |
344 | /* EWALD ELECTROSTATICS */ |
345 | |
346 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
347 | ewrt = _mm_mul_ps(r10,ewtabscale); |
348 | ewitab = _mm_cvttps_epi32(ewrt); |
349 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
350 | ewitab = _mm_slli_epi32(ewitab,2); |
351 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
352 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
353 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
354 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
355 | _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); |
356 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
357 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
358 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
359 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
360 | |
361 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
362 | velecsum = _mm_add_ps(velecsum,velec); |
363 | |
364 | fscal = felec; |
365 | |
366 | /* Calculate temporary vectorial force */ |
367 | tx = _mm_mul_ps(fscal,dx10); |
368 | ty = _mm_mul_ps(fscal,dy10); |
369 | tz = _mm_mul_ps(fscal,dz10); |
370 | |
371 | /* Update vectorial force */ |
372 | fix1 = _mm_add_ps(fix1,tx); |
373 | fiy1 = _mm_add_ps(fiy1,ty); |
374 | fiz1 = _mm_add_ps(fiz1,tz); |
375 | |
376 | fjx0 = _mm_add_ps(fjx0,tx); |
377 | fjy0 = _mm_add_ps(fjy0,ty); |
378 | fjz0 = _mm_add_ps(fjz0,tz); |
379 | |
380 | /************************** |
381 | * CALCULATE INTERACTIONS * |
382 | **************************/ |
383 | |
384 | r20 = _mm_mul_ps(rsq20,rinv20); |
385 | |
386 | /* Compute parameters for interactions between i and j atoms */ |
387 | qq20 = _mm_mul_ps(iq2,jq0); |
388 | |
389 | /* EWALD ELECTROSTATICS */ |
390 | |
391 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
392 | ewrt = _mm_mul_ps(r20,ewtabscale); |
393 | ewitab = _mm_cvttps_epi32(ewrt); |
394 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
395 | ewitab = _mm_slli_epi32(ewitab,2); |
396 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
397 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
398 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
399 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
400 | _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); |
401 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
402 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
403 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
404 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
405 | |
406 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
407 | velecsum = _mm_add_ps(velecsum,velec); |
408 | |
409 | fscal = felec; |
410 | |
411 | /* Calculate temporary vectorial force */ |
412 | tx = _mm_mul_ps(fscal,dx20); |
413 | ty = _mm_mul_ps(fscal,dy20); |
414 | tz = _mm_mul_ps(fscal,dz20); |
415 | |
416 | /* Update vectorial force */ |
417 | fix2 = _mm_add_ps(fix2,tx); |
418 | fiy2 = _mm_add_ps(fiy2,ty); |
419 | fiz2 = _mm_add_ps(fiz2,tz); |
420 | |
421 | fjx0 = _mm_add_ps(fjx0,tx); |
422 | fjy0 = _mm_add_ps(fjy0,ty); |
423 | fjz0 = _mm_add_ps(fjz0,tz); |
424 | |
425 | fjptrA = f+j_coord_offsetA; |
426 | fjptrB = f+j_coord_offsetB; |
427 | fjptrC = f+j_coord_offsetC; |
428 | fjptrD = f+j_coord_offsetD; |
429 | |
430 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
431 | |
432 | /* Inner loop uses 157 flops */ |
433 | } |
434 | |
435 | if(jidx<j_index_end) |
436 | { |
437 | |
438 | /* Get j neighbor index, and coordinate index */ |
439 | jnrlistA = jjnr[jidx]; |
440 | jnrlistB = jjnr[jidx+1]; |
441 | jnrlistC = jjnr[jidx+2]; |
442 | jnrlistD = jjnr[jidx+3]; |
443 | /* Sign of each element will be negative for non-real atoms. |
444 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
445 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
446 | */ |
447 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
448 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
449 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
450 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
451 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
452 | j_coord_offsetA = DIM3*jnrA; |
453 | j_coord_offsetB = DIM3*jnrB; |
454 | j_coord_offsetC = DIM3*jnrC; |
455 | j_coord_offsetD = DIM3*jnrD; |
456 | |
457 | /* load j atom coordinates */ |
458 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
459 | x+j_coord_offsetC,x+j_coord_offsetD, |
460 | &jx0,&jy0,&jz0); |
461 | |
462 | /* Calculate displacement vector */ |
463 | dx00 = _mm_sub_ps(ix0,jx0); |
464 | dy00 = _mm_sub_ps(iy0,jy0); |
465 | dz00 = _mm_sub_ps(iz0,jz0); |
466 | dx10 = _mm_sub_ps(ix1,jx0); |
467 | dy10 = _mm_sub_ps(iy1,jy0); |
468 | dz10 = _mm_sub_ps(iz1,jz0); |
469 | dx20 = _mm_sub_ps(ix2,jx0); |
470 | dy20 = _mm_sub_ps(iy2,jy0); |
471 | dz20 = _mm_sub_ps(iz2,jz0); |
472 | |
473 | /* Calculate squared distance and things based on it */ |
474 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
475 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
476 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
477 | |
478 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
479 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
480 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
481 | |
482 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
483 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
484 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
485 | |
486 | /* Load parameters for j particles */ |
487 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
488 | charge+jnrC+0,charge+jnrD+0); |
489 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
490 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
491 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
492 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
493 | |
494 | fjx0 = _mm_setzero_ps(); |
495 | fjy0 = _mm_setzero_ps(); |
496 | fjz0 = _mm_setzero_ps(); |
497 | |
498 | /************************** |
499 | * CALCULATE INTERACTIONS * |
500 | **************************/ |
501 | |
502 | r00 = _mm_mul_ps(rsq00,rinv00); |
503 | r00 = _mm_andnot_ps(dummy_mask,r00); |
504 | |
505 | /* Compute parameters for interactions between i and j atoms */ |
506 | qq00 = _mm_mul_ps(iq0,jq0); |
507 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
508 | vdwparam+vdwioffset0+vdwjidx0B, |
509 | vdwparam+vdwioffset0+vdwjidx0C, |
510 | vdwparam+vdwioffset0+vdwjidx0D, |
511 | &c6_00,&c12_00); |
512 | |
513 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
514 | rt = _mm_mul_ps(r00,vftabscale); |
515 | vfitab = _mm_cvttps_epi32(rt); |
516 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
517 | vfitab = _mm_slli_epi32(vfitab,3); |
518 | |
519 | /* EWALD ELECTROSTATICS */ |
520 | |
521 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
522 | ewrt = _mm_mul_ps(r00,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(qq00,_mm_sub_ps(rinv00,velec)); |
534 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
535 | |
536 | /* CUBIC SPLINE TABLE DISPERSION */ |
537 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
538 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
539 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
540 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
541 | _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); |
542 | Heps = _mm_mul_ps(vfeps,H); |
543 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
544 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
545 | vvdw6 = _mm_mul_ps(c6_00,VV); |
546 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
547 | fvdw6 = _mm_mul_ps(c6_00,FF); |
548 | |
549 | /* CUBIC SPLINE TABLE REPULSION */ |
550 | vfitab = _mm_add_epi32(vfitab,ifour); |
551 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
552 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
553 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
554 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
555 | _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); |
556 | Heps = _mm_mul_ps(vfeps,H); |
557 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
558 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
559 | vvdw12 = _mm_mul_ps(c12_00,VV); |
560 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
561 | fvdw12 = _mm_mul_ps(c12_00,FF); |
562 | vvdw = _mm_add_ps(vvdw12,vvdw6); |
563 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
564 | |
565 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
566 | velec = _mm_andnot_ps(dummy_mask,velec); |
567 | velecsum = _mm_add_ps(velecsum,velec); |
568 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
569 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
570 | |
571 | fscal = _mm_add_ps(felec,fvdw); |
572 | |
573 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
574 | |
575 | /* Calculate temporary vectorial force */ |
576 | tx = _mm_mul_ps(fscal,dx00); |
577 | ty = _mm_mul_ps(fscal,dy00); |
578 | tz = _mm_mul_ps(fscal,dz00); |
579 | |
580 | /* Update vectorial force */ |
581 | fix0 = _mm_add_ps(fix0,tx); |
582 | fiy0 = _mm_add_ps(fiy0,ty); |
583 | fiz0 = _mm_add_ps(fiz0,tz); |
584 | |
585 | fjx0 = _mm_add_ps(fjx0,tx); |
586 | fjy0 = _mm_add_ps(fjy0,ty); |
587 | fjz0 = _mm_add_ps(fjz0,tz); |
588 | |
589 | /************************** |
590 | * CALCULATE INTERACTIONS * |
591 | **************************/ |
592 | |
593 | r10 = _mm_mul_ps(rsq10,rinv10); |
594 | r10 = _mm_andnot_ps(dummy_mask,r10); |
595 | |
596 | /* Compute parameters for interactions between i and j atoms */ |
597 | qq10 = _mm_mul_ps(iq1,jq0); |
598 | |
599 | /* EWALD ELECTROSTATICS */ |
600 | |
601 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
602 | ewrt = _mm_mul_ps(r10,ewtabscale); |
603 | ewitab = _mm_cvttps_epi32(ewrt); |
604 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
605 | ewitab = _mm_slli_epi32(ewitab,2); |
606 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
607 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
608 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
609 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
610 | _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); |
611 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
612 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
613 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
614 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
615 | |
616 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
617 | velec = _mm_andnot_ps(dummy_mask,velec); |
618 | velecsum = _mm_add_ps(velecsum,velec); |
619 | |
620 | fscal = felec; |
621 | |
622 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
623 | |
624 | /* Calculate temporary vectorial force */ |
625 | tx = _mm_mul_ps(fscal,dx10); |
626 | ty = _mm_mul_ps(fscal,dy10); |
627 | tz = _mm_mul_ps(fscal,dz10); |
628 | |
629 | /* Update vectorial force */ |
630 | fix1 = _mm_add_ps(fix1,tx); |
631 | fiy1 = _mm_add_ps(fiy1,ty); |
632 | fiz1 = _mm_add_ps(fiz1,tz); |
633 | |
634 | fjx0 = _mm_add_ps(fjx0,tx); |
635 | fjy0 = _mm_add_ps(fjy0,ty); |
636 | fjz0 = _mm_add_ps(fjz0,tz); |
637 | |
638 | /************************** |
639 | * CALCULATE INTERACTIONS * |
640 | **************************/ |
641 | |
642 | r20 = _mm_mul_ps(rsq20,rinv20); |
643 | r20 = _mm_andnot_ps(dummy_mask,r20); |
644 | |
645 | /* Compute parameters for interactions between i and j atoms */ |
646 | qq20 = _mm_mul_ps(iq2,jq0); |
647 | |
648 | /* EWALD ELECTROSTATICS */ |
649 | |
650 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
651 | ewrt = _mm_mul_ps(r20,ewtabscale); |
652 | ewitab = _mm_cvttps_epi32(ewrt); |
653 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
654 | ewitab = _mm_slli_epi32(ewitab,2); |
655 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
656 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
657 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
658 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
659 | _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); |
660 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
661 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
662 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
663 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
664 | |
665 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
666 | velec = _mm_andnot_ps(dummy_mask,velec); |
667 | velecsum = _mm_add_ps(velecsum,velec); |
668 | |
669 | fscal = felec; |
670 | |
671 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
672 | |
673 | /* Calculate temporary vectorial force */ |
674 | tx = _mm_mul_ps(fscal,dx20); |
675 | ty = _mm_mul_ps(fscal,dy20); |
676 | tz = _mm_mul_ps(fscal,dz20); |
677 | |
678 | /* Update vectorial force */ |
679 | fix2 = _mm_add_ps(fix2,tx); |
680 | fiy2 = _mm_add_ps(fiy2,ty); |
681 | fiz2 = _mm_add_ps(fiz2,tz); |
682 | |
683 | fjx0 = _mm_add_ps(fjx0,tx); |
684 | fjy0 = _mm_add_ps(fjy0,ty); |
685 | fjz0 = _mm_add_ps(fjz0,tz); |
686 | |
687 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
688 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
689 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
690 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
691 | |
692 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
693 | |
694 | /* Inner loop uses 160 flops */ |
695 | } |
696 | |
697 | /* End of innermost loop */ |
698 | |
699 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
700 | f+i_coord_offset,fshift+i_shift_offset); |
701 | |
702 | ggid = gid[iidx]; |
703 | /* Update potential energies */ |
704 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
705 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
706 | |
707 | /* Increment number of inner iterations */ |
708 | inneriter += j_index_end - j_index_start; |
709 | |
710 | /* Outer loop uses 20 flops */ |
711 | } |
712 | |
713 | /* Increment number of outer iterations */ |
714 | outeriter += nri; |
715 | |
716 | /* Update outer/inner flops */ |
717 | |
718 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*160)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *160; |
719 | } |
720 | /* |
721 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_sse4_1_single |
722 | * Electrostatics interaction: Ewald |
723 | * VdW interaction: CubicSplineTable |
724 | * Geometry: Water3-Particle |
725 | * Calculate force/pot: Force |
726 | */ |
727 | void |
728 | nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_sse4_1_single |
729 | (t_nblist * gmx_restrict nlist, |
730 | rvec * gmx_restrict xx, |
731 | rvec * gmx_restrict ff, |
732 | t_forcerec * gmx_restrict fr, |
733 | t_mdatoms * gmx_restrict mdatoms, |
734 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
735 | t_nrnb * gmx_restrict nrnb) |
736 | { |
737 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
738 | * just 0 for non-waters. |
739 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
740 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
741 | */ |
742 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
743 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
744 | int jnrA,jnrB,jnrC,jnrD; |
745 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
746 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
747 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
748 | real rcutoff_scalar; |
749 | real *shiftvec,*fshift,*x,*f; |
750 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
751 | real scratch[4*DIM3]; |
752 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
753 | int vdwioffset0; |
754 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
755 | int vdwioffset1; |
756 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
757 | int vdwioffset2; |
758 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
759 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
760 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
761 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
762 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
763 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
764 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
765 | real *charge; |
766 | int nvdwtype; |
767 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
768 | int *vdwtype; |
769 | real *vdwparam; |
770 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
771 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
772 | __m128i vfitab; |
773 | __m128i ifour = _mm_set1_epi32(4); |
774 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
775 | real *vftab; |
776 | __m128i ewitab; |
777 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
778 | real *ewtab; |
779 | __m128 dummy_mask,cutoff_mask; |
780 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
781 | __m128 one = _mm_set1_ps(1.0); |
782 | __m128 two = _mm_set1_ps(2.0); |
783 | x = xx[0]; |
784 | f = ff[0]; |
785 | |
786 | nri = nlist->nri; |
787 | iinr = nlist->iinr; |
788 | jindex = nlist->jindex; |
789 | jjnr = nlist->jjnr; |
790 | shiftidx = nlist->shift; |
791 | gid = nlist->gid; |
792 | shiftvec = fr->shift_vec[0]; |
793 | fshift = fr->fshift[0]; |
794 | facel = _mm_set1_ps(fr->epsfac); |
795 | charge = mdatoms->chargeA; |
796 | nvdwtype = fr->ntype; |
797 | vdwparam = fr->nbfp; |
798 | vdwtype = mdatoms->typeA; |
799 | |
800 | vftab = kernel_data->table_vdw->data; |
801 | vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale); |
802 | |
803 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
804 | ewtab = fr->ic->tabq_coul_F; |
805 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
806 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
807 | |
808 | /* Setup water-specific parameters */ |
809 | inr = nlist->iinr[0]; |
810 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
811 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
812 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
813 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
814 | |
815 | /* Avoid stupid compiler warnings */ |
816 | jnrA = jnrB = jnrC = jnrD = 0; |
817 | j_coord_offsetA = 0; |
818 | j_coord_offsetB = 0; |
Value stored to 'j_coord_offsetB' is never read | |
819 | j_coord_offsetC = 0; |
820 | j_coord_offsetD = 0; |
821 | |
822 | outeriter = 0; |
823 | inneriter = 0; |
824 | |
825 | for(iidx=0;iidx<4*DIM3;iidx++) |
826 | { |
827 | scratch[iidx] = 0.0; |
828 | } |
829 | |
830 | /* Start outer loop over neighborlists */ |
831 | for(iidx=0; iidx<nri; iidx++) |
832 | { |
833 | /* Load shift vector for this list */ |
834 | i_shift_offset = DIM3*shiftidx[iidx]; |
835 | |
836 | /* Load limits for loop over neighbors */ |
837 | j_index_start = jindex[iidx]; |
838 | j_index_end = jindex[iidx+1]; |
839 | |
840 | /* Get outer coordinate index */ |
841 | inr = iinr[iidx]; |
842 | i_coord_offset = DIM3*inr; |
843 | |
844 | /* Load i particle coords and add shift vector */ |
845 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
846 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
847 | |
848 | fix0 = _mm_setzero_ps(); |
849 | fiy0 = _mm_setzero_ps(); |
850 | fiz0 = _mm_setzero_ps(); |
851 | fix1 = _mm_setzero_ps(); |
852 | fiy1 = _mm_setzero_ps(); |
853 | fiz1 = _mm_setzero_ps(); |
854 | fix2 = _mm_setzero_ps(); |
855 | fiy2 = _mm_setzero_ps(); |
856 | fiz2 = _mm_setzero_ps(); |
857 | |
858 | /* Start inner kernel loop */ |
859 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
860 | { |
861 | |
862 | /* Get j neighbor index, and coordinate index */ |
863 | jnrA = jjnr[jidx]; |
864 | jnrB = jjnr[jidx+1]; |
865 | jnrC = jjnr[jidx+2]; |
866 | jnrD = jjnr[jidx+3]; |
867 | j_coord_offsetA = DIM3*jnrA; |
868 | j_coord_offsetB = DIM3*jnrB; |
869 | j_coord_offsetC = DIM3*jnrC; |
870 | j_coord_offsetD = DIM3*jnrD; |
871 | |
872 | /* load j atom coordinates */ |
873 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
874 | x+j_coord_offsetC,x+j_coord_offsetD, |
875 | &jx0,&jy0,&jz0); |
876 | |
877 | /* Calculate displacement vector */ |
878 | dx00 = _mm_sub_ps(ix0,jx0); |
879 | dy00 = _mm_sub_ps(iy0,jy0); |
880 | dz00 = _mm_sub_ps(iz0,jz0); |
881 | dx10 = _mm_sub_ps(ix1,jx0); |
882 | dy10 = _mm_sub_ps(iy1,jy0); |
883 | dz10 = _mm_sub_ps(iz1,jz0); |
884 | dx20 = _mm_sub_ps(ix2,jx0); |
885 | dy20 = _mm_sub_ps(iy2,jy0); |
886 | dz20 = _mm_sub_ps(iz2,jz0); |
887 | |
888 | /* Calculate squared distance and things based on it */ |
889 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
890 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
891 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
892 | |
893 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
894 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
895 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
896 | |
897 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
898 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
899 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
900 | |
901 | /* Load parameters for j particles */ |
902 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
903 | charge+jnrC+0,charge+jnrD+0); |
904 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
905 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
906 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
907 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
908 | |
909 | fjx0 = _mm_setzero_ps(); |
910 | fjy0 = _mm_setzero_ps(); |
911 | fjz0 = _mm_setzero_ps(); |
912 | |
913 | /************************** |
914 | * CALCULATE INTERACTIONS * |
915 | **************************/ |
916 | |
917 | r00 = _mm_mul_ps(rsq00,rinv00); |
918 | |
919 | /* Compute parameters for interactions between i and j atoms */ |
920 | qq00 = _mm_mul_ps(iq0,jq0); |
921 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
922 | vdwparam+vdwioffset0+vdwjidx0B, |
923 | vdwparam+vdwioffset0+vdwjidx0C, |
924 | vdwparam+vdwioffset0+vdwjidx0D, |
925 | &c6_00,&c12_00); |
926 | |
927 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
928 | rt = _mm_mul_ps(r00,vftabscale); |
929 | vfitab = _mm_cvttps_epi32(rt); |
930 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
931 | vfitab = _mm_slli_epi32(vfitab,3); |
932 | |
933 | /* EWALD ELECTROSTATICS */ |
934 | |
935 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
936 | ewrt = _mm_mul_ps(r00,ewtabscale); |
937 | ewitab = _mm_cvttps_epi32(ewrt); |
938 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
939 | 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];})), |
940 | 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];})), |
941 | &ewtabF,&ewtabFn); |
942 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
943 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
944 | |
945 | /* CUBIC SPLINE TABLE DISPERSION */ |
946 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
947 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
948 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
949 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
950 | _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); |
951 | Heps = _mm_mul_ps(vfeps,H); |
952 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
953 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
954 | fvdw6 = _mm_mul_ps(c6_00,FF); |
955 | |
956 | /* CUBIC SPLINE TABLE REPULSION */ |
957 | vfitab = _mm_add_epi32(vfitab,ifour); |
958 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
959 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
960 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
961 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
962 | _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); |
963 | Heps = _mm_mul_ps(vfeps,H); |
964 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
965 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
966 | fvdw12 = _mm_mul_ps(c12_00,FF); |
967 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
968 | |
969 | fscal = _mm_add_ps(felec,fvdw); |
970 | |
971 | /* Calculate temporary vectorial force */ |
972 | tx = _mm_mul_ps(fscal,dx00); |
973 | ty = _mm_mul_ps(fscal,dy00); |
974 | tz = _mm_mul_ps(fscal,dz00); |
975 | |
976 | /* Update vectorial force */ |
977 | fix0 = _mm_add_ps(fix0,tx); |
978 | fiy0 = _mm_add_ps(fiy0,ty); |
979 | fiz0 = _mm_add_ps(fiz0,tz); |
980 | |
981 | fjx0 = _mm_add_ps(fjx0,tx); |
982 | fjy0 = _mm_add_ps(fjy0,ty); |
983 | fjz0 = _mm_add_ps(fjz0,tz); |
984 | |
985 | /************************** |
986 | * CALCULATE INTERACTIONS * |
987 | **************************/ |
988 | |
989 | r10 = _mm_mul_ps(rsq10,rinv10); |
990 | |
991 | /* Compute parameters for interactions between i and j atoms */ |
992 | qq10 = _mm_mul_ps(iq1,jq0); |
993 | |
994 | /* EWALD ELECTROSTATICS */ |
995 | |
996 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
997 | ewrt = _mm_mul_ps(r10,ewtabscale); |
998 | ewitab = _mm_cvttps_epi32(ewrt); |
999 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1000 | 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];})), |
1001 | 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];})), |
1002 | &ewtabF,&ewtabFn); |
1003 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1004 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1005 | |
1006 | fscal = felec; |
1007 | |
1008 | /* Calculate temporary vectorial force */ |
1009 | tx = _mm_mul_ps(fscal,dx10); |
1010 | ty = _mm_mul_ps(fscal,dy10); |
1011 | tz = _mm_mul_ps(fscal,dz10); |
1012 | |
1013 | /* Update vectorial force */ |
1014 | fix1 = _mm_add_ps(fix1,tx); |
1015 | fiy1 = _mm_add_ps(fiy1,ty); |
1016 | fiz1 = _mm_add_ps(fiz1,tz); |
1017 | |
1018 | fjx0 = _mm_add_ps(fjx0,tx); |
1019 | fjy0 = _mm_add_ps(fjy0,ty); |
1020 | fjz0 = _mm_add_ps(fjz0,tz); |
1021 | |
1022 | /************************** |
1023 | * CALCULATE INTERACTIONS * |
1024 | **************************/ |
1025 | |
1026 | r20 = _mm_mul_ps(rsq20,rinv20); |
1027 | |
1028 | /* Compute parameters for interactions between i and j atoms */ |
1029 | qq20 = _mm_mul_ps(iq2,jq0); |
1030 | |
1031 | /* EWALD ELECTROSTATICS */ |
1032 | |
1033 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1034 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1035 | ewitab = _mm_cvttps_epi32(ewrt); |
1036 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1037 | 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];})), |
1038 | 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];})), |
1039 | &ewtabF,&ewtabFn); |
1040 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1041 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1042 | |
1043 | fscal = felec; |
1044 | |
1045 | /* Calculate temporary vectorial force */ |
1046 | tx = _mm_mul_ps(fscal,dx20); |
1047 | ty = _mm_mul_ps(fscal,dy20); |
1048 | tz = _mm_mul_ps(fscal,dz20); |
1049 | |
1050 | /* Update vectorial force */ |
1051 | fix2 = _mm_add_ps(fix2,tx); |
1052 | fiy2 = _mm_add_ps(fiy2,ty); |
1053 | fiz2 = _mm_add_ps(fiz2,tz); |
1054 | |
1055 | fjx0 = _mm_add_ps(fjx0,tx); |
1056 | fjy0 = _mm_add_ps(fjy0,ty); |
1057 | fjz0 = _mm_add_ps(fjz0,tz); |
1058 | |
1059 | fjptrA = f+j_coord_offsetA; |
1060 | fjptrB = f+j_coord_offsetB; |
1061 | fjptrC = f+j_coord_offsetC; |
1062 | fjptrD = f+j_coord_offsetD; |
1063 | |
1064 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1065 | |
1066 | /* Inner loop uses 134 flops */ |
1067 | } |
1068 | |
1069 | if(jidx<j_index_end) |
1070 | { |
1071 | |
1072 | /* Get j neighbor index, and coordinate index */ |
1073 | jnrlistA = jjnr[jidx]; |
1074 | jnrlistB = jjnr[jidx+1]; |
1075 | jnrlistC = jjnr[jidx+2]; |
1076 | jnrlistD = jjnr[jidx+3]; |
1077 | /* Sign of each element will be negative for non-real atoms. |
1078 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1079 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1080 | */ |
1081 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1082 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1083 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1084 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1085 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1086 | j_coord_offsetA = DIM3*jnrA; |
1087 | j_coord_offsetB = DIM3*jnrB; |
1088 | j_coord_offsetC = DIM3*jnrC; |
1089 | j_coord_offsetD = DIM3*jnrD; |
1090 | |
1091 | /* load j atom coordinates */ |
1092 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1093 | x+j_coord_offsetC,x+j_coord_offsetD, |
1094 | &jx0,&jy0,&jz0); |
1095 | |
1096 | /* Calculate displacement vector */ |
1097 | dx00 = _mm_sub_ps(ix0,jx0); |
1098 | dy00 = _mm_sub_ps(iy0,jy0); |
1099 | dz00 = _mm_sub_ps(iz0,jz0); |
1100 | dx10 = _mm_sub_ps(ix1,jx0); |
1101 | dy10 = _mm_sub_ps(iy1,jy0); |
1102 | dz10 = _mm_sub_ps(iz1,jz0); |
1103 | dx20 = _mm_sub_ps(ix2,jx0); |
1104 | dy20 = _mm_sub_ps(iy2,jy0); |
1105 | dz20 = _mm_sub_ps(iz2,jz0); |
1106 | |
1107 | /* Calculate squared distance and things based on it */ |
1108 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1109 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1110 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1111 | |
1112 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1113 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1114 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1115 | |
1116 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1117 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1118 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1119 | |
1120 | /* Load parameters for j particles */ |
1121 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1122 | charge+jnrC+0,charge+jnrD+0); |
1123 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1124 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1125 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1126 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1127 | |
1128 | fjx0 = _mm_setzero_ps(); |
1129 | fjy0 = _mm_setzero_ps(); |
1130 | fjz0 = _mm_setzero_ps(); |
1131 | |
1132 | /************************** |
1133 | * CALCULATE INTERACTIONS * |
1134 | **************************/ |
1135 | |
1136 | r00 = _mm_mul_ps(rsq00,rinv00); |
1137 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1138 | |
1139 | /* Compute parameters for interactions between i and j atoms */ |
1140 | qq00 = _mm_mul_ps(iq0,jq0); |
1141 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1142 | vdwparam+vdwioffset0+vdwjidx0B, |
1143 | vdwparam+vdwioffset0+vdwjidx0C, |
1144 | vdwparam+vdwioffset0+vdwjidx0D, |
1145 | &c6_00,&c12_00); |
1146 | |
1147 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1148 | rt = _mm_mul_ps(r00,vftabscale); |
1149 | vfitab = _mm_cvttps_epi32(rt); |
1150 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1151 | vfitab = _mm_slli_epi32(vfitab,3); |
1152 | |
1153 | /* EWALD ELECTROSTATICS */ |
1154 | |
1155 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1156 | ewrt = _mm_mul_ps(r00,ewtabscale); |
1157 | ewitab = _mm_cvttps_epi32(ewrt); |
1158 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1159 | 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];})), |
1160 | 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];})), |
1161 | &ewtabF,&ewtabFn); |
1162 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1163 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
1164 | |
1165 | /* CUBIC SPLINE TABLE DISPERSION */ |
1166 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1167 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1168 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1169 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1170 | _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); |
1171 | Heps = _mm_mul_ps(vfeps,H); |
1172 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1173 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1174 | fvdw6 = _mm_mul_ps(c6_00,FF); |
1175 | |
1176 | /* CUBIC SPLINE TABLE REPULSION */ |
1177 | vfitab = _mm_add_epi32(vfitab,ifour); |
1178 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1179 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1180 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1181 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1182 | _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); |
1183 | Heps = _mm_mul_ps(vfeps,H); |
1184 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1185 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1186 | fvdw12 = _mm_mul_ps(c12_00,FF); |
1187 | fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00))); |
1188 | |
1189 | fscal = _mm_add_ps(felec,fvdw); |
1190 | |
1191 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1192 | |
1193 | /* Calculate temporary vectorial force */ |
1194 | tx = _mm_mul_ps(fscal,dx00); |
1195 | ty = _mm_mul_ps(fscal,dy00); |
1196 | tz = _mm_mul_ps(fscal,dz00); |
1197 | |
1198 | /* Update vectorial force */ |
1199 | fix0 = _mm_add_ps(fix0,tx); |
1200 | fiy0 = _mm_add_ps(fiy0,ty); |
1201 | fiz0 = _mm_add_ps(fiz0,tz); |
1202 | |
1203 | fjx0 = _mm_add_ps(fjx0,tx); |
1204 | fjy0 = _mm_add_ps(fjy0,ty); |
1205 | fjz0 = _mm_add_ps(fjz0,tz); |
1206 | |
1207 | /************************** |
1208 | * CALCULATE INTERACTIONS * |
1209 | **************************/ |
1210 | |
1211 | r10 = _mm_mul_ps(rsq10,rinv10); |
1212 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1213 | |
1214 | /* Compute parameters for interactions between i and j atoms */ |
1215 | qq10 = _mm_mul_ps(iq1,jq0); |
1216 | |
1217 | /* EWALD ELECTROSTATICS */ |
1218 | |
1219 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1220 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1221 | ewitab = _mm_cvttps_epi32(ewrt); |
1222 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1223 | 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];})), |
1224 | 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];})), |
1225 | &ewtabF,&ewtabFn); |
1226 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1227 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1228 | |
1229 | fscal = felec; |
1230 | |
1231 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1232 | |
1233 | /* Calculate temporary vectorial force */ |
1234 | tx = _mm_mul_ps(fscal,dx10); |
1235 | ty = _mm_mul_ps(fscal,dy10); |
1236 | tz = _mm_mul_ps(fscal,dz10); |
1237 | |
1238 | /* Update vectorial force */ |
1239 | fix1 = _mm_add_ps(fix1,tx); |
1240 | fiy1 = _mm_add_ps(fiy1,ty); |
1241 | fiz1 = _mm_add_ps(fiz1,tz); |
1242 | |
1243 | fjx0 = _mm_add_ps(fjx0,tx); |
1244 | fjy0 = _mm_add_ps(fjy0,ty); |
1245 | fjz0 = _mm_add_ps(fjz0,tz); |
1246 | |
1247 | /************************** |
1248 | * CALCULATE INTERACTIONS * |
1249 | **************************/ |
1250 | |
1251 | r20 = _mm_mul_ps(rsq20,rinv20); |
1252 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1253 | |
1254 | /* Compute parameters for interactions between i and j atoms */ |
1255 | qq20 = _mm_mul_ps(iq2,jq0); |
1256 | |
1257 | /* EWALD ELECTROSTATICS */ |
1258 | |
1259 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1260 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1261 | ewitab = _mm_cvttps_epi32(ewrt); |
1262 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1263 | 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];})), |
1264 | 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];})), |
1265 | &ewtabF,&ewtabFn); |
1266 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1267 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1268 | |
1269 | fscal = felec; |
1270 | |
1271 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1272 | |
1273 | /* Calculate temporary vectorial force */ |
1274 | tx = _mm_mul_ps(fscal,dx20); |
1275 | ty = _mm_mul_ps(fscal,dy20); |
1276 | tz = _mm_mul_ps(fscal,dz20); |
1277 | |
1278 | /* Update vectorial force */ |
1279 | fix2 = _mm_add_ps(fix2,tx); |
1280 | fiy2 = _mm_add_ps(fiy2,ty); |
1281 | fiz2 = _mm_add_ps(fiz2,tz); |
1282 | |
1283 | fjx0 = _mm_add_ps(fjx0,tx); |
1284 | fjy0 = _mm_add_ps(fjy0,ty); |
1285 | fjz0 = _mm_add_ps(fjz0,tz); |
1286 | |
1287 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1288 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1289 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1290 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1291 | |
1292 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1293 | |
1294 | /* Inner loop uses 137 flops */ |
1295 | } |
1296 | |
1297 | /* End of innermost loop */ |
1298 | |
1299 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1300 | f+i_coord_offset,fshift+i_shift_offset); |
1301 | |
1302 | /* Increment number of inner iterations */ |
1303 | inneriter += j_index_end - j_index_start; |
1304 | |
1305 | /* Outer loop uses 18 flops */ |
1306 | } |
1307 | |
1308 | /* Increment number of outer iterations */ |
1309 | outeriter += nri; |
1310 | |
1311 | /* Update outer/inner flops */ |
1312 | |
1313 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*137)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*18 + inneriter *137; |
1314 | } |