File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_sse4_1_single.c |
Location: | line 755, column 5 |
Description: | Value stored to 'j_coord_offsetA' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
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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 |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: CubicSplineTable |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCSTab_VdwLJ_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 | __m128 dummy_mask,cutoff_mask; |
109 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
110 | __m128 one = _mm_set1_ps(1.0); |
111 | __m128 two = _mm_set1_ps(2.0); |
112 | x = xx[0]; |
113 | f = ff[0]; |
114 | |
115 | nri = nlist->nri; |
116 | iinr = nlist->iinr; |
117 | jindex = nlist->jindex; |
118 | jjnr = nlist->jjnr; |
119 | shiftidx = nlist->shift; |
120 | gid = nlist->gid; |
121 | shiftvec = fr->shift_vec[0]; |
122 | fshift = fr->fshift[0]; |
123 | facel = _mm_set1_ps(fr->epsfac); |
124 | charge = mdatoms->chargeA; |
125 | nvdwtype = fr->ntype; |
126 | vdwparam = fr->nbfp; |
127 | vdwtype = mdatoms->typeA; |
128 | |
129 | vftab = kernel_data->table_elec->data; |
130 | vftabscale = _mm_set1_ps(kernel_data->table_elec->scale); |
131 | |
132 | /* Setup water-specific parameters */ |
133 | inr = nlist->iinr[0]; |
134 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
135 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
136 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
137 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
138 | |
139 | /* Avoid stupid compiler warnings */ |
140 | jnrA = jnrB = jnrC = jnrD = 0; |
141 | j_coord_offsetA = 0; |
142 | j_coord_offsetB = 0; |
143 | j_coord_offsetC = 0; |
144 | j_coord_offsetD = 0; |
145 | |
146 | outeriter = 0; |
147 | inneriter = 0; |
148 | |
149 | for(iidx=0;iidx<4*DIM3;iidx++) |
150 | { |
151 | scratch[iidx] = 0.0; |
152 | } |
153 | |
154 | /* Start outer loop over neighborlists */ |
155 | for(iidx=0; iidx<nri; iidx++) |
156 | { |
157 | /* Load shift vector for this list */ |
158 | i_shift_offset = DIM3*shiftidx[iidx]; |
159 | |
160 | /* Load limits for loop over neighbors */ |
161 | j_index_start = jindex[iidx]; |
162 | j_index_end = jindex[iidx+1]; |
163 | |
164 | /* Get outer coordinate index */ |
165 | inr = iinr[iidx]; |
166 | i_coord_offset = DIM3*inr; |
167 | |
168 | /* Load i particle coords and add shift vector */ |
169 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
170 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
171 | |
172 | fix0 = _mm_setzero_ps(); |
173 | fiy0 = _mm_setzero_ps(); |
174 | fiz0 = _mm_setzero_ps(); |
175 | fix1 = _mm_setzero_ps(); |
176 | fiy1 = _mm_setzero_ps(); |
177 | fiz1 = _mm_setzero_ps(); |
178 | fix2 = _mm_setzero_ps(); |
179 | fiy2 = _mm_setzero_ps(); |
180 | fiz2 = _mm_setzero_ps(); |
181 | |
182 | /* Reset potential sums */ |
183 | velecsum = _mm_setzero_ps(); |
184 | vvdwsum = _mm_setzero_ps(); |
185 | |
186 | /* Start inner kernel loop */ |
187 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
188 | { |
189 | |
190 | /* Get j neighbor index, and coordinate index */ |
191 | jnrA = jjnr[jidx]; |
192 | jnrB = jjnr[jidx+1]; |
193 | jnrC = jjnr[jidx+2]; |
194 | jnrD = jjnr[jidx+3]; |
195 | j_coord_offsetA = DIM3*jnrA; |
196 | j_coord_offsetB = DIM3*jnrB; |
197 | j_coord_offsetC = DIM3*jnrC; |
198 | j_coord_offsetD = DIM3*jnrD; |
199 | |
200 | /* load j atom coordinates */ |
201 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
202 | x+j_coord_offsetC,x+j_coord_offsetD, |
203 | &jx0,&jy0,&jz0); |
204 | |
205 | /* Calculate displacement vector */ |
206 | dx00 = _mm_sub_ps(ix0,jx0); |
207 | dy00 = _mm_sub_ps(iy0,jy0); |
208 | dz00 = _mm_sub_ps(iz0,jz0); |
209 | dx10 = _mm_sub_ps(ix1,jx0); |
210 | dy10 = _mm_sub_ps(iy1,jy0); |
211 | dz10 = _mm_sub_ps(iz1,jz0); |
212 | dx20 = _mm_sub_ps(ix2,jx0); |
213 | dy20 = _mm_sub_ps(iy2,jy0); |
214 | dz20 = _mm_sub_ps(iz2,jz0); |
215 | |
216 | /* Calculate squared distance and things based on it */ |
217 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
218 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
219 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
220 | |
221 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
222 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
223 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
224 | |
225 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
226 | |
227 | /* Load parameters for j particles */ |
228 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
229 | charge+jnrC+0,charge+jnrD+0); |
230 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
231 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
232 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
233 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
234 | |
235 | fjx0 = _mm_setzero_ps(); |
236 | fjy0 = _mm_setzero_ps(); |
237 | fjz0 = _mm_setzero_ps(); |
238 | |
239 | /************************** |
240 | * CALCULATE INTERACTIONS * |
241 | **************************/ |
242 | |
243 | r00 = _mm_mul_ps(rsq00,rinv00); |
244 | |
245 | /* Compute parameters for interactions between i and j atoms */ |
246 | qq00 = _mm_mul_ps(iq0,jq0); |
247 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
248 | vdwparam+vdwioffset0+vdwjidx0B, |
249 | vdwparam+vdwioffset0+vdwjidx0C, |
250 | vdwparam+vdwioffset0+vdwjidx0D, |
251 | &c6_00,&c12_00); |
252 | |
253 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
254 | rt = _mm_mul_ps(r00,vftabscale); |
255 | vfitab = _mm_cvttps_epi32(rt); |
256 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
257 | vfitab = _mm_slli_epi32(vfitab,2); |
258 | |
259 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
260 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
261 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
262 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
263 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
264 | _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); |
265 | Heps = _mm_mul_ps(vfeps,H); |
266 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
267 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
268 | velec = _mm_mul_ps(qq00,VV); |
269 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
270 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
271 | |
272 | /* LENNARD-JONES DISPERSION/REPULSION */ |
273 | |
274 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
275 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
276 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
277 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
278 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
279 | |
280 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
281 | velecsum = _mm_add_ps(velecsum,velec); |
282 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
283 | |
284 | fscal = _mm_add_ps(felec,fvdw); |
285 | |
286 | /* Calculate temporary vectorial force */ |
287 | tx = _mm_mul_ps(fscal,dx00); |
288 | ty = _mm_mul_ps(fscal,dy00); |
289 | tz = _mm_mul_ps(fscal,dz00); |
290 | |
291 | /* Update vectorial force */ |
292 | fix0 = _mm_add_ps(fix0,tx); |
293 | fiy0 = _mm_add_ps(fiy0,ty); |
294 | fiz0 = _mm_add_ps(fiz0,tz); |
295 | |
296 | fjx0 = _mm_add_ps(fjx0,tx); |
297 | fjy0 = _mm_add_ps(fjy0,ty); |
298 | fjz0 = _mm_add_ps(fjz0,tz); |
299 | |
300 | /************************** |
301 | * CALCULATE INTERACTIONS * |
302 | **************************/ |
303 | |
304 | r10 = _mm_mul_ps(rsq10,rinv10); |
305 | |
306 | /* Compute parameters for interactions between i and j atoms */ |
307 | qq10 = _mm_mul_ps(iq1,jq0); |
308 | |
309 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
310 | rt = _mm_mul_ps(r10,vftabscale); |
311 | vfitab = _mm_cvttps_epi32(rt); |
312 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
313 | vfitab = _mm_slli_epi32(vfitab,2); |
314 | |
315 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
316 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
317 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
318 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
319 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
320 | _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); |
321 | Heps = _mm_mul_ps(vfeps,H); |
322 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
323 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
324 | velec = _mm_mul_ps(qq10,VV); |
325 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
326 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
327 | |
328 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
329 | velecsum = _mm_add_ps(velecsum,velec); |
330 | |
331 | fscal = felec; |
332 | |
333 | /* Calculate temporary vectorial force */ |
334 | tx = _mm_mul_ps(fscal,dx10); |
335 | ty = _mm_mul_ps(fscal,dy10); |
336 | tz = _mm_mul_ps(fscal,dz10); |
337 | |
338 | /* Update vectorial force */ |
339 | fix1 = _mm_add_ps(fix1,tx); |
340 | fiy1 = _mm_add_ps(fiy1,ty); |
341 | fiz1 = _mm_add_ps(fiz1,tz); |
342 | |
343 | fjx0 = _mm_add_ps(fjx0,tx); |
344 | fjy0 = _mm_add_ps(fjy0,ty); |
345 | fjz0 = _mm_add_ps(fjz0,tz); |
346 | |
347 | /************************** |
348 | * CALCULATE INTERACTIONS * |
349 | **************************/ |
350 | |
351 | r20 = _mm_mul_ps(rsq20,rinv20); |
352 | |
353 | /* Compute parameters for interactions between i and j atoms */ |
354 | qq20 = _mm_mul_ps(iq2,jq0); |
355 | |
356 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
357 | rt = _mm_mul_ps(r20,vftabscale); |
358 | vfitab = _mm_cvttps_epi32(rt); |
359 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
360 | vfitab = _mm_slli_epi32(vfitab,2); |
361 | |
362 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
363 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
364 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
365 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
366 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
367 | _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); |
368 | Heps = _mm_mul_ps(vfeps,H); |
369 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
370 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
371 | velec = _mm_mul_ps(qq20,VV); |
372 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
373 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
374 | |
375 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
376 | velecsum = _mm_add_ps(velecsum,velec); |
377 | |
378 | fscal = felec; |
379 | |
380 | /* Calculate temporary vectorial force */ |
381 | tx = _mm_mul_ps(fscal,dx20); |
382 | ty = _mm_mul_ps(fscal,dy20); |
383 | tz = _mm_mul_ps(fscal,dz20); |
384 | |
385 | /* Update vectorial force */ |
386 | fix2 = _mm_add_ps(fix2,tx); |
387 | fiy2 = _mm_add_ps(fiy2,ty); |
388 | fiz2 = _mm_add_ps(fiz2,tz); |
389 | |
390 | fjx0 = _mm_add_ps(fjx0,tx); |
391 | fjy0 = _mm_add_ps(fjy0,ty); |
392 | fjz0 = _mm_add_ps(fjz0,tz); |
393 | |
394 | fjptrA = f+j_coord_offsetA; |
395 | fjptrB = f+j_coord_offsetB; |
396 | fjptrC = f+j_coord_offsetC; |
397 | fjptrD = f+j_coord_offsetD; |
398 | |
399 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
400 | |
401 | /* Inner loop uses 142 flops */ |
402 | } |
403 | |
404 | if(jidx<j_index_end) |
405 | { |
406 | |
407 | /* Get j neighbor index, and coordinate index */ |
408 | jnrlistA = jjnr[jidx]; |
409 | jnrlistB = jjnr[jidx+1]; |
410 | jnrlistC = jjnr[jidx+2]; |
411 | jnrlistD = jjnr[jidx+3]; |
412 | /* Sign of each element will be negative for non-real atoms. |
413 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
414 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
415 | */ |
416 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
417 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
418 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
419 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
420 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
421 | j_coord_offsetA = DIM3*jnrA; |
422 | j_coord_offsetB = DIM3*jnrB; |
423 | j_coord_offsetC = DIM3*jnrC; |
424 | j_coord_offsetD = DIM3*jnrD; |
425 | |
426 | /* load j atom coordinates */ |
427 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
428 | x+j_coord_offsetC,x+j_coord_offsetD, |
429 | &jx0,&jy0,&jz0); |
430 | |
431 | /* Calculate displacement vector */ |
432 | dx00 = _mm_sub_ps(ix0,jx0); |
433 | dy00 = _mm_sub_ps(iy0,jy0); |
434 | dz00 = _mm_sub_ps(iz0,jz0); |
435 | dx10 = _mm_sub_ps(ix1,jx0); |
436 | dy10 = _mm_sub_ps(iy1,jy0); |
437 | dz10 = _mm_sub_ps(iz1,jz0); |
438 | dx20 = _mm_sub_ps(ix2,jx0); |
439 | dy20 = _mm_sub_ps(iy2,jy0); |
440 | dz20 = _mm_sub_ps(iz2,jz0); |
441 | |
442 | /* Calculate squared distance and things based on it */ |
443 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
444 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
445 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
446 | |
447 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
448 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
449 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
450 | |
451 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
452 | |
453 | /* Load parameters for j particles */ |
454 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
455 | charge+jnrC+0,charge+jnrD+0); |
456 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
457 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
458 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
459 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
460 | |
461 | fjx0 = _mm_setzero_ps(); |
462 | fjy0 = _mm_setzero_ps(); |
463 | fjz0 = _mm_setzero_ps(); |
464 | |
465 | /************************** |
466 | * CALCULATE INTERACTIONS * |
467 | **************************/ |
468 | |
469 | r00 = _mm_mul_ps(rsq00,rinv00); |
470 | r00 = _mm_andnot_ps(dummy_mask,r00); |
471 | |
472 | /* Compute parameters for interactions between i and j atoms */ |
473 | qq00 = _mm_mul_ps(iq0,jq0); |
474 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
475 | vdwparam+vdwioffset0+vdwjidx0B, |
476 | vdwparam+vdwioffset0+vdwjidx0C, |
477 | vdwparam+vdwioffset0+vdwjidx0D, |
478 | &c6_00,&c12_00); |
479 | |
480 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
481 | rt = _mm_mul_ps(r00,vftabscale); |
482 | vfitab = _mm_cvttps_epi32(rt); |
483 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
484 | vfitab = _mm_slli_epi32(vfitab,2); |
485 | |
486 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
487 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
488 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
489 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
490 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
491 | _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); |
492 | Heps = _mm_mul_ps(vfeps,H); |
493 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
494 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
495 | velec = _mm_mul_ps(qq00,VV); |
496 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
497 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
498 | |
499 | /* LENNARD-JONES DISPERSION/REPULSION */ |
500 | |
501 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
502 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
503 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
504 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
505 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
506 | |
507 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
508 | velec = _mm_andnot_ps(dummy_mask,velec); |
509 | velecsum = _mm_add_ps(velecsum,velec); |
510 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
511 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
512 | |
513 | fscal = _mm_add_ps(felec,fvdw); |
514 | |
515 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
516 | |
517 | /* Calculate temporary vectorial force */ |
518 | tx = _mm_mul_ps(fscal,dx00); |
519 | ty = _mm_mul_ps(fscal,dy00); |
520 | tz = _mm_mul_ps(fscal,dz00); |
521 | |
522 | /* Update vectorial force */ |
523 | fix0 = _mm_add_ps(fix0,tx); |
524 | fiy0 = _mm_add_ps(fiy0,ty); |
525 | fiz0 = _mm_add_ps(fiz0,tz); |
526 | |
527 | fjx0 = _mm_add_ps(fjx0,tx); |
528 | fjy0 = _mm_add_ps(fjy0,ty); |
529 | fjz0 = _mm_add_ps(fjz0,tz); |
530 | |
531 | /************************** |
532 | * CALCULATE INTERACTIONS * |
533 | **************************/ |
534 | |
535 | r10 = _mm_mul_ps(rsq10,rinv10); |
536 | r10 = _mm_andnot_ps(dummy_mask,r10); |
537 | |
538 | /* Compute parameters for interactions between i and j atoms */ |
539 | qq10 = _mm_mul_ps(iq1,jq0); |
540 | |
541 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
542 | rt = _mm_mul_ps(r10,vftabscale); |
543 | vfitab = _mm_cvttps_epi32(rt); |
544 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
545 | vfitab = _mm_slli_epi32(vfitab,2); |
546 | |
547 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
548 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
549 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
550 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
551 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
552 | _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); |
553 | Heps = _mm_mul_ps(vfeps,H); |
554 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
555 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
556 | velec = _mm_mul_ps(qq10,VV); |
557 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
558 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
559 | |
560 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
561 | velec = _mm_andnot_ps(dummy_mask,velec); |
562 | velecsum = _mm_add_ps(velecsum,velec); |
563 | |
564 | fscal = felec; |
565 | |
566 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
567 | |
568 | /* Calculate temporary vectorial force */ |
569 | tx = _mm_mul_ps(fscal,dx10); |
570 | ty = _mm_mul_ps(fscal,dy10); |
571 | tz = _mm_mul_ps(fscal,dz10); |
572 | |
573 | /* Update vectorial force */ |
574 | fix1 = _mm_add_ps(fix1,tx); |
575 | fiy1 = _mm_add_ps(fiy1,ty); |
576 | fiz1 = _mm_add_ps(fiz1,tz); |
577 | |
578 | fjx0 = _mm_add_ps(fjx0,tx); |
579 | fjy0 = _mm_add_ps(fjy0,ty); |
580 | fjz0 = _mm_add_ps(fjz0,tz); |
581 | |
582 | /************************** |
583 | * CALCULATE INTERACTIONS * |
584 | **************************/ |
585 | |
586 | r20 = _mm_mul_ps(rsq20,rinv20); |
587 | r20 = _mm_andnot_ps(dummy_mask,r20); |
588 | |
589 | /* Compute parameters for interactions between i and j atoms */ |
590 | qq20 = _mm_mul_ps(iq2,jq0); |
591 | |
592 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
593 | rt = _mm_mul_ps(r20,vftabscale); |
594 | vfitab = _mm_cvttps_epi32(rt); |
595 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
596 | vfitab = _mm_slli_epi32(vfitab,2); |
597 | |
598 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
599 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
600 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
601 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
602 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
603 | _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); |
604 | Heps = _mm_mul_ps(vfeps,H); |
605 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
606 | VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp)); |
607 | velec = _mm_mul_ps(qq20,VV); |
608 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
609 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
610 | |
611 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
612 | velec = _mm_andnot_ps(dummy_mask,velec); |
613 | velecsum = _mm_add_ps(velecsum,velec); |
614 | |
615 | fscal = felec; |
616 | |
617 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
618 | |
619 | /* Calculate temporary vectorial force */ |
620 | tx = _mm_mul_ps(fscal,dx20); |
621 | ty = _mm_mul_ps(fscal,dy20); |
622 | tz = _mm_mul_ps(fscal,dz20); |
623 | |
624 | /* Update vectorial force */ |
625 | fix2 = _mm_add_ps(fix2,tx); |
626 | fiy2 = _mm_add_ps(fiy2,ty); |
627 | fiz2 = _mm_add_ps(fiz2,tz); |
628 | |
629 | fjx0 = _mm_add_ps(fjx0,tx); |
630 | fjy0 = _mm_add_ps(fjy0,ty); |
631 | fjz0 = _mm_add_ps(fjz0,tz); |
632 | |
633 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
634 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
635 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
636 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
637 | |
638 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
639 | |
640 | /* Inner loop uses 145 flops */ |
641 | } |
642 | |
643 | /* End of innermost loop */ |
644 | |
645 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
646 | f+i_coord_offset,fshift+i_shift_offset); |
647 | |
648 | ggid = gid[iidx]; |
649 | /* Update potential energies */ |
650 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
651 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
652 | |
653 | /* Increment number of inner iterations */ |
654 | inneriter += j_index_end - j_index_start; |
655 | |
656 | /* Outer loop uses 20 flops */ |
657 | } |
658 | |
659 | /* Increment number of outer iterations */ |
660 | outeriter += nri; |
661 | |
662 | /* Update outer/inner flops */ |
663 | |
664 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *145; |
665 | } |
666 | /* |
667 | * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_sse4_1_single |
668 | * Electrostatics interaction: CubicSplineTable |
669 | * VdW interaction: LennardJones |
670 | * Geometry: Water3-Particle |
671 | * Calculate force/pot: Force |
672 | */ |
673 | void |
674 | nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_sse4_1_single |
675 | (t_nblist * gmx_restrict nlist, |
676 | rvec * gmx_restrict xx, |
677 | rvec * gmx_restrict ff, |
678 | t_forcerec * gmx_restrict fr, |
679 | t_mdatoms * gmx_restrict mdatoms, |
680 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
681 | t_nrnb * gmx_restrict nrnb) |
682 | { |
683 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
684 | * just 0 for non-waters. |
685 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
686 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
687 | */ |
688 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
689 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
690 | int jnrA,jnrB,jnrC,jnrD; |
691 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
692 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
693 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
694 | real rcutoff_scalar; |
695 | real *shiftvec,*fshift,*x,*f; |
696 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
697 | real scratch[4*DIM3]; |
698 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
699 | int vdwioffset0; |
700 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
701 | int vdwioffset1; |
702 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
703 | int vdwioffset2; |
704 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
705 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
706 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
707 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
708 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
709 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
710 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
711 | real *charge; |
712 | int nvdwtype; |
713 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
714 | int *vdwtype; |
715 | real *vdwparam; |
716 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
717 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
718 | __m128i vfitab; |
719 | __m128i ifour = _mm_set1_epi32(4); |
720 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
721 | real *vftab; |
722 | __m128 dummy_mask,cutoff_mask; |
723 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
724 | __m128 one = _mm_set1_ps(1.0); |
725 | __m128 two = _mm_set1_ps(2.0); |
726 | x = xx[0]; |
727 | f = ff[0]; |
728 | |
729 | nri = nlist->nri; |
730 | iinr = nlist->iinr; |
731 | jindex = nlist->jindex; |
732 | jjnr = nlist->jjnr; |
733 | shiftidx = nlist->shift; |
734 | gid = nlist->gid; |
735 | shiftvec = fr->shift_vec[0]; |
736 | fshift = fr->fshift[0]; |
737 | facel = _mm_set1_ps(fr->epsfac); |
738 | charge = mdatoms->chargeA; |
739 | nvdwtype = fr->ntype; |
740 | vdwparam = fr->nbfp; |
741 | vdwtype = mdatoms->typeA; |
742 | |
743 | vftab = kernel_data->table_elec->data; |
744 | vftabscale = _mm_set1_ps(kernel_data->table_elec->scale); |
745 | |
746 | /* Setup water-specific parameters */ |
747 | inr = nlist->iinr[0]; |
748 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
749 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
750 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
751 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
752 | |
753 | /* Avoid stupid compiler warnings */ |
754 | jnrA = jnrB = jnrC = jnrD = 0; |
755 | j_coord_offsetA = 0; |
Value stored to 'j_coord_offsetA' is never read | |
756 | j_coord_offsetB = 0; |
757 | j_coord_offsetC = 0; |
758 | j_coord_offsetD = 0; |
759 | |
760 | outeriter = 0; |
761 | inneriter = 0; |
762 | |
763 | for(iidx=0;iidx<4*DIM3;iidx++) |
764 | { |
765 | scratch[iidx] = 0.0; |
766 | } |
767 | |
768 | /* Start outer loop over neighborlists */ |
769 | for(iidx=0; iidx<nri; iidx++) |
770 | { |
771 | /* Load shift vector for this list */ |
772 | i_shift_offset = DIM3*shiftidx[iidx]; |
773 | |
774 | /* Load limits for loop over neighbors */ |
775 | j_index_start = jindex[iidx]; |
776 | j_index_end = jindex[iidx+1]; |
777 | |
778 | /* Get outer coordinate index */ |
779 | inr = iinr[iidx]; |
780 | i_coord_offset = DIM3*inr; |
781 | |
782 | /* Load i particle coords and add shift vector */ |
783 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
784 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
785 | |
786 | fix0 = _mm_setzero_ps(); |
787 | fiy0 = _mm_setzero_ps(); |
788 | fiz0 = _mm_setzero_ps(); |
789 | fix1 = _mm_setzero_ps(); |
790 | fiy1 = _mm_setzero_ps(); |
791 | fiz1 = _mm_setzero_ps(); |
792 | fix2 = _mm_setzero_ps(); |
793 | fiy2 = _mm_setzero_ps(); |
794 | fiz2 = _mm_setzero_ps(); |
795 | |
796 | /* Start inner kernel loop */ |
797 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
798 | { |
799 | |
800 | /* Get j neighbor index, and coordinate index */ |
801 | jnrA = jjnr[jidx]; |
802 | jnrB = jjnr[jidx+1]; |
803 | jnrC = jjnr[jidx+2]; |
804 | jnrD = jjnr[jidx+3]; |
805 | j_coord_offsetA = DIM3*jnrA; |
806 | j_coord_offsetB = DIM3*jnrB; |
807 | j_coord_offsetC = DIM3*jnrC; |
808 | j_coord_offsetD = DIM3*jnrD; |
809 | |
810 | /* load j atom coordinates */ |
811 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
812 | x+j_coord_offsetC,x+j_coord_offsetD, |
813 | &jx0,&jy0,&jz0); |
814 | |
815 | /* Calculate displacement vector */ |
816 | dx00 = _mm_sub_ps(ix0,jx0); |
817 | dy00 = _mm_sub_ps(iy0,jy0); |
818 | dz00 = _mm_sub_ps(iz0,jz0); |
819 | dx10 = _mm_sub_ps(ix1,jx0); |
820 | dy10 = _mm_sub_ps(iy1,jy0); |
821 | dz10 = _mm_sub_ps(iz1,jz0); |
822 | dx20 = _mm_sub_ps(ix2,jx0); |
823 | dy20 = _mm_sub_ps(iy2,jy0); |
824 | dz20 = _mm_sub_ps(iz2,jz0); |
825 | |
826 | /* Calculate squared distance and things based on it */ |
827 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
828 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
829 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
830 | |
831 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
832 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
833 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
834 | |
835 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
836 | |
837 | /* Load parameters for j particles */ |
838 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
839 | charge+jnrC+0,charge+jnrD+0); |
840 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
841 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
842 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
843 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
844 | |
845 | fjx0 = _mm_setzero_ps(); |
846 | fjy0 = _mm_setzero_ps(); |
847 | fjz0 = _mm_setzero_ps(); |
848 | |
849 | /************************** |
850 | * CALCULATE INTERACTIONS * |
851 | **************************/ |
852 | |
853 | r00 = _mm_mul_ps(rsq00,rinv00); |
854 | |
855 | /* Compute parameters for interactions between i and j atoms */ |
856 | qq00 = _mm_mul_ps(iq0,jq0); |
857 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
858 | vdwparam+vdwioffset0+vdwjidx0B, |
859 | vdwparam+vdwioffset0+vdwjidx0C, |
860 | vdwparam+vdwioffset0+vdwjidx0D, |
861 | &c6_00,&c12_00); |
862 | |
863 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
864 | rt = _mm_mul_ps(r00,vftabscale); |
865 | vfitab = _mm_cvttps_epi32(rt); |
866 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
867 | vfitab = _mm_slli_epi32(vfitab,2); |
868 | |
869 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
870 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
871 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
872 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
873 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
874 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
875 | Heps = _mm_mul_ps(vfeps,H); |
876 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
877 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
878 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
879 | |
880 | /* LENNARD-JONES DISPERSION/REPULSION */ |
881 | |
882 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
883 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
884 | |
885 | fscal = _mm_add_ps(felec,fvdw); |
886 | |
887 | /* Calculate temporary vectorial force */ |
888 | tx = _mm_mul_ps(fscal,dx00); |
889 | ty = _mm_mul_ps(fscal,dy00); |
890 | tz = _mm_mul_ps(fscal,dz00); |
891 | |
892 | /* Update vectorial force */ |
893 | fix0 = _mm_add_ps(fix0,tx); |
894 | fiy0 = _mm_add_ps(fiy0,ty); |
895 | fiz0 = _mm_add_ps(fiz0,tz); |
896 | |
897 | fjx0 = _mm_add_ps(fjx0,tx); |
898 | fjy0 = _mm_add_ps(fjy0,ty); |
899 | fjz0 = _mm_add_ps(fjz0,tz); |
900 | |
901 | /************************** |
902 | * CALCULATE INTERACTIONS * |
903 | **************************/ |
904 | |
905 | r10 = _mm_mul_ps(rsq10,rinv10); |
906 | |
907 | /* Compute parameters for interactions between i and j atoms */ |
908 | qq10 = _mm_mul_ps(iq1,jq0); |
909 | |
910 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
911 | rt = _mm_mul_ps(r10,vftabscale); |
912 | vfitab = _mm_cvttps_epi32(rt); |
913 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
914 | vfitab = _mm_slli_epi32(vfitab,2); |
915 | |
916 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
917 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
918 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
919 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
920 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
921 | _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); |
922 | Heps = _mm_mul_ps(vfeps,H); |
923 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
924 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
925 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
926 | |
927 | fscal = felec; |
928 | |
929 | /* Calculate temporary vectorial force */ |
930 | tx = _mm_mul_ps(fscal,dx10); |
931 | ty = _mm_mul_ps(fscal,dy10); |
932 | tz = _mm_mul_ps(fscal,dz10); |
933 | |
934 | /* Update vectorial force */ |
935 | fix1 = _mm_add_ps(fix1,tx); |
936 | fiy1 = _mm_add_ps(fiy1,ty); |
937 | fiz1 = _mm_add_ps(fiz1,tz); |
938 | |
939 | fjx0 = _mm_add_ps(fjx0,tx); |
940 | fjy0 = _mm_add_ps(fjy0,ty); |
941 | fjz0 = _mm_add_ps(fjz0,tz); |
942 | |
943 | /************************** |
944 | * CALCULATE INTERACTIONS * |
945 | **************************/ |
946 | |
947 | r20 = _mm_mul_ps(rsq20,rinv20); |
948 | |
949 | /* Compute parameters for interactions between i and j atoms */ |
950 | qq20 = _mm_mul_ps(iq2,jq0); |
951 | |
952 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
953 | rt = _mm_mul_ps(r20,vftabscale); |
954 | vfitab = _mm_cvttps_epi32(rt); |
955 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
956 | vfitab = _mm_slli_epi32(vfitab,2); |
957 | |
958 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
959 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
960 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
961 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
962 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
963 | _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); |
964 | Heps = _mm_mul_ps(vfeps,H); |
965 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
966 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
967 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
968 | |
969 | fscal = felec; |
970 | |
971 | /* Calculate temporary vectorial force */ |
972 | tx = _mm_mul_ps(fscal,dx20); |
973 | ty = _mm_mul_ps(fscal,dy20); |
974 | tz = _mm_mul_ps(fscal,dz20); |
975 | |
976 | /* Update vectorial force */ |
977 | fix2 = _mm_add_ps(fix2,tx); |
978 | fiy2 = _mm_add_ps(fiy2,ty); |
979 | fiz2 = _mm_add_ps(fiz2,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 | fjptrA = f+j_coord_offsetA; |
986 | fjptrB = f+j_coord_offsetB; |
987 | fjptrC = f+j_coord_offsetC; |
988 | fjptrD = f+j_coord_offsetD; |
989 | |
990 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
991 | |
992 | /* Inner loop uses 125 flops */ |
993 | } |
994 | |
995 | if(jidx<j_index_end) |
996 | { |
997 | |
998 | /* Get j neighbor index, and coordinate index */ |
999 | jnrlistA = jjnr[jidx]; |
1000 | jnrlistB = jjnr[jidx+1]; |
1001 | jnrlistC = jjnr[jidx+2]; |
1002 | jnrlistD = jjnr[jidx+3]; |
1003 | /* Sign of each element will be negative for non-real atoms. |
1004 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1005 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1006 | */ |
1007 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1008 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1009 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1010 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1011 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1012 | j_coord_offsetA = DIM3*jnrA; |
1013 | j_coord_offsetB = DIM3*jnrB; |
1014 | j_coord_offsetC = DIM3*jnrC; |
1015 | j_coord_offsetD = DIM3*jnrD; |
1016 | |
1017 | /* load j atom coordinates */ |
1018 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1019 | x+j_coord_offsetC,x+j_coord_offsetD, |
1020 | &jx0,&jy0,&jz0); |
1021 | |
1022 | /* Calculate displacement vector */ |
1023 | dx00 = _mm_sub_ps(ix0,jx0); |
1024 | dy00 = _mm_sub_ps(iy0,jy0); |
1025 | dz00 = _mm_sub_ps(iz0,jz0); |
1026 | dx10 = _mm_sub_ps(ix1,jx0); |
1027 | dy10 = _mm_sub_ps(iy1,jy0); |
1028 | dz10 = _mm_sub_ps(iz1,jz0); |
1029 | dx20 = _mm_sub_ps(ix2,jx0); |
1030 | dy20 = _mm_sub_ps(iy2,jy0); |
1031 | dz20 = _mm_sub_ps(iz2,jz0); |
1032 | |
1033 | /* Calculate squared distance and things based on it */ |
1034 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1035 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1036 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1037 | |
1038 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1039 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1040 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1041 | |
1042 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1043 | |
1044 | /* Load parameters for j particles */ |
1045 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1046 | charge+jnrC+0,charge+jnrD+0); |
1047 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1048 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1049 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1050 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1051 | |
1052 | fjx0 = _mm_setzero_ps(); |
1053 | fjy0 = _mm_setzero_ps(); |
1054 | fjz0 = _mm_setzero_ps(); |
1055 | |
1056 | /************************** |
1057 | * CALCULATE INTERACTIONS * |
1058 | **************************/ |
1059 | |
1060 | r00 = _mm_mul_ps(rsq00,rinv00); |
1061 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1062 | |
1063 | /* Compute parameters for interactions between i and j atoms */ |
1064 | qq00 = _mm_mul_ps(iq0,jq0); |
1065 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1066 | vdwparam+vdwioffset0+vdwjidx0B, |
1067 | vdwparam+vdwioffset0+vdwjidx0C, |
1068 | vdwparam+vdwioffset0+vdwjidx0D, |
1069 | &c6_00,&c12_00); |
1070 | |
1071 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1072 | rt = _mm_mul_ps(r00,vftabscale); |
1073 | vfitab = _mm_cvttps_epi32(rt); |
1074 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1075 | vfitab = _mm_slli_epi32(vfitab,2); |
1076 | |
1077 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1078 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1079 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1080 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1081 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1082 | _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); |
1083 | Heps = _mm_mul_ps(vfeps,H); |
1084 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1085 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1086 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00))); |
1087 | |
1088 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1089 | |
1090 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1091 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1092 | |
1093 | fscal = _mm_add_ps(felec,fvdw); |
1094 | |
1095 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1096 | |
1097 | /* Calculate temporary vectorial force */ |
1098 | tx = _mm_mul_ps(fscal,dx00); |
1099 | ty = _mm_mul_ps(fscal,dy00); |
1100 | tz = _mm_mul_ps(fscal,dz00); |
1101 | |
1102 | /* Update vectorial force */ |
1103 | fix0 = _mm_add_ps(fix0,tx); |
1104 | fiy0 = _mm_add_ps(fiy0,ty); |
1105 | fiz0 = _mm_add_ps(fiz0,tz); |
1106 | |
1107 | fjx0 = _mm_add_ps(fjx0,tx); |
1108 | fjy0 = _mm_add_ps(fjy0,ty); |
1109 | fjz0 = _mm_add_ps(fjz0,tz); |
1110 | |
1111 | /************************** |
1112 | * CALCULATE INTERACTIONS * |
1113 | **************************/ |
1114 | |
1115 | r10 = _mm_mul_ps(rsq10,rinv10); |
1116 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1117 | |
1118 | /* Compute parameters for interactions between i and j atoms */ |
1119 | qq10 = _mm_mul_ps(iq1,jq0); |
1120 | |
1121 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1122 | rt = _mm_mul_ps(r10,vftabscale); |
1123 | vfitab = _mm_cvttps_epi32(rt); |
1124 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1125 | vfitab = _mm_slli_epi32(vfitab,2); |
1126 | |
1127 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1128 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1129 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1130 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1131 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1132 | _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); |
1133 | Heps = _mm_mul_ps(vfeps,H); |
1134 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1135 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1136 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10))); |
1137 | |
1138 | fscal = felec; |
1139 | |
1140 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1141 | |
1142 | /* Calculate temporary vectorial force */ |
1143 | tx = _mm_mul_ps(fscal,dx10); |
1144 | ty = _mm_mul_ps(fscal,dy10); |
1145 | tz = _mm_mul_ps(fscal,dz10); |
1146 | |
1147 | /* Update vectorial force */ |
1148 | fix1 = _mm_add_ps(fix1,tx); |
1149 | fiy1 = _mm_add_ps(fiy1,ty); |
1150 | fiz1 = _mm_add_ps(fiz1,tz); |
1151 | |
1152 | fjx0 = _mm_add_ps(fjx0,tx); |
1153 | fjy0 = _mm_add_ps(fjy0,ty); |
1154 | fjz0 = _mm_add_ps(fjz0,tz); |
1155 | |
1156 | /************************** |
1157 | * CALCULATE INTERACTIONS * |
1158 | **************************/ |
1159 | |
1160 | r20 = _mm_mul_ps(rsq20,rinv20); |
1161 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1162 | |
1163 | /* Compute parameters for interactions between i and j atoms */ |
1164 | qq20 = _mm_mul_ps(iq2,jq0); |
1165 | |
1166 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
1167 | rt = _mm_mul_ps(r20,vftabscale); |
1168 | vfitab = _mm_cvttps_epi32(rt); |
1169 | vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1170 | vfitab = _mm_slli_epi32(vfitab,2); |
1171 | |
1172 | /* CUBIC SPLINE TABLE ELECTROSTATICS */ |
1173 | Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(0) & 3];})) ); |
1174 | F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(1) & 3];})) ); |
1175 | G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(2) & 3];})) ); |
1176 | H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3)(__extension__ ({ __v4si __a = (__v4si)(vfitab); __a[(3) & 3];})) ); |
1177 | _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); |
1178 | Heps = _mm_mul_ps(vfeps,H); |
1179 | Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps))); |
1180 | FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
1181 | felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20))); |
1182 | |
1183 | fscal = felec; |
1184 | |
1185 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1186 | |
1187 | /* Calculate temporary vectorial force */ |
1188 | tx = _mm_mul_ps(fscal,dx20); |
1189 | ty = _mm_mul_ps(fscal,dy20); |
1190 | tz = _mm_mul_ps(fscal,dz20); |
1191 | |
1192 | /* Update vectorial force */ |
1193 | fix2 = _mm_add_ps(fix2,tx); |
1194 | fiy2 = _mm_add_ps(fiy2,ty); |
1195 | fiz2 = _mm_add_ps(fiz2,tz); |
1196 | |
1197 | fjx0 = _mm_add_ps(fjx0,tx); |
1198 | fjy0 = _mm_add_ps(fjy0,ty); |
1199 | fjz0 = _mm_add_ps(fjz0,tz); |
1200 | |
1201 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1202 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1203 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1204 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1205 | |
1206 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1207 | |
1208 | /* Inner loop uses 128 flops */ |
1209 | } |
1210 | |
1211 | /* End of innermost loop */ |
1212 | |
1213 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1214 | f+i_coord_offset,fshift+i_shift_offset); |
1215 | |
1216 | /* Increment number of inner iterations */ |
1217 | inneriter += j_index_end - j_index_start; |
1218 | |
1219 | /* Outer loop uses 18 flops */ |
1220 | } |
1221 | |
1222 | /* Increment number of outer iterations */ |
1223 | outeriter += nri; |
1224 | |
1225 | /* Update outer/inner flops */ |
1226 | |
1227 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*128)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*18 + inneriter *128; |
1228 | } |