File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwLJEw_GeomP1P1_sse4_1_single.c |
Location: | line 523, column 5 |
Description: | Value stored to 'sh_ewald' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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25 | * consider that scientific software is very special. Version |
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_VdwLJEw_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LJEwald |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEw_VdwLJEw_GeomP1P1_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 vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
88 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
89 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
90 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
91 | real *charge; |
92 | int nvdwtype; |
93 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
94 | int *vdwtype; |
95 | real *vdwparam; |
96 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
97 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
98 | __m128 c6grid_00; |
99 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
100 | real *vdwgridparam; |
101 | __m128 one_half = _mm_set1_ps(0.5); |
102 | __m128 minus_one = _mm_set1_ps(-1.0); |
103 | __m128i ewitab; |
104 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
105 | real *ewtab; |
106 | __m128 dummy_mask,cutoff_mask; |
107 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
108 | __m128 one = _mm_set1_ps(1.0); |
109 | __m128 two = _mm_set1_ps(2.0); |
110 | x = xx[0]; |
111 | f = ff[0]; |
112 | |
113 | nri = nlist->nri; |
114 | iinr = nlist->iinr; |
115 | jindex = nlist->jindex; |
116 | jjnr = nlist->jjnr; |
117 | shiftidx = nlist->shift; |
118 | gid = nlist->gid; |
119 | shiftvec = fr->shift_vec[0]; |
120 | fshift = fr->fshift[0]; |
121 | facel = _mm_set1_ps(fr->epsfac); |
122 | charge = mdatoms->chargeA; |
123 | nvdwtype = fr->ntype; |
124 | vdwparam = fr->nbfp; |
125 | vdwtype = mdatoms->typeA; |
126 | vdwgridparam = fr->ljpme_c6grid; |
127 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
128 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
129 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
130 | |
131 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
132 | ewtab = fr->ic->tabq_coul_FDV0; |
133 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
134 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
135 | |
136 | /* Avoid stupid compiler warnings */ |
137 | jnrA = jnrB = jnrC = jnrD = 0; |
138 | j_coord_offsetA = 0; |
139 | j_coord_offsetB = 0; |
140 | j_coord_offsetC = 0; |
141 | j_coord_offsetD = 0; |
142 | |
143 | outeriter = 0; |
144 | inneriter = 0; |
145 | |
146 | for(iidx=0;iidx<4*DIM3;iidx++) |
147 | { |
148 | scratch[iidx] = 0.0; |
149 | } |
150 | |
151 | /* Start outer loop over neighborlists */ |
152 | for(iidx=0; iidx<nri; iidx++) |
153 | { |
154 | /* Load shift vector for this list */ |
155 | i_shift_offset = DIM3*shiftidx[iidx]; |
156 | |
157 | /* Load limits for loop over neighbors */ |
158 | j_index_start = jindex[iidx]; |
159 | j_index_end = jindex[iidx+1]; |
160 | |
161 | /* Get outer coordinate index */ |
162 | inr = iinr[iidx]; |
163 | i_coord_offset = DIM3*inr; |
164 | |
165 | /* Load i particle coords and add shift vector */ |
166 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
167 | |
168 | fix0 = _mm_setzero_ps(); |
169 | fiy0 = _mm_setzero_ps(); |
170 | fiz0 = _mm_setzero_ps(); |
171 | |
172 | /* Load parameters for i particles */ |
173 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
174 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
175 | |
176 | /* Reset potential sums */ |
177 | velecsum = _mm_setzero_ps(); |
178 | vvdwsum = _mm_setzero_ps(); |
179 | |
180 | /* Start inner kernel loop */ |
181 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
182 | { |
183 | |
184 | /* Get j neighbor index, and coordinate index */ |
185 | jnrA = jjnr[jidx]; |
186 | jnrB = jjnr[jidx+1]; |
187 | jnrC = jjnr[jidx+2]; |
188 | jnrD = jjnr[jidx+3]; |
189 | j_coord_offsetA = DIM3*jnrA; |
190 | j_coord_offsetB = DIM3*jnrB; |
191 | j_coord_offsetC = DIM3*jnrC; |
192 | j_coord_offsetD = DIM3*jnrD; |
193 | |
194 | /* load j atom coordinates */ |
195 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
196 | x+j_coord_offsetC,x+j_coord_offsetD, |
197 | &jx0,&jy0,&jz0); |
198 | |
199 | /* Calculate displacement vector */ |
200 | dx00 = _mm_sub_ps(ix0,jx0); |
201 | dy00 = _mm_sub_ps(iy0,jy0); |
202 | dz00 = _mm_sub_ps(iz0,jz0); |
203 | |
204 | /* Calculate squared distance and things based on it */ |
205 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
206 | |
207 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
208 | |
209 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
210 | |
211 | /* Load parameters for j particles */ |
212 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
213 | charge+jnrC+0,charge+jnrD+0); |
214 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
215 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
216 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
217 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
218 | |
219 | /************************** |
220 | * CALCULATE INTERACTIONS * |
221 | **************************/ |
222 | |
223 | r00 = _mm_mul_ps(rsq00,rinv00); |
224 | |
225 | /* Compute parameters for interactions between i and j atoms */ |
226 | qq00 = _mm_mul_ps(iq0,jq0); |
227 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
228 | vdwparam+vdwioffset0+vdwjidx0B, |
229 | vdwparam+vdwioffset0+vdwjidx0C, |
230 | vdwparam+vdwioffset0+vdwjidx0D, |
231 | &c6_00,&c12_00); |
232 | |
233 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
234 | vdwgridparam+vdwioffset0+vdwjidx0B, |
235 | vdwgridparam+vdwioffset0+vdwjidx0C, |
236 | vdwgridparam+vdwioffset0+vdwjidx0D); |
237 | |
238 | /* EWALD ELECTROSTATICS */ |
239 | |
240 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
241 | ewrt = _mm_mul_ps(r00,ewtabscale); |
242 | ewitab = _mm_cvttps_epi32(ewrt); |
243 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
244 | ewitab = _mm_slli_epi32(ewitab,2); |
245 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
246 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
247 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
248 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
249 | _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); |
250 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
251 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
252 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
253 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
254 | |
255 | /* Analytical LJ-PME */ |
256 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
257 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
258 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
259 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
260 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
261 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
262 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
263 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
264 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
265 | vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth)); |
266 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
267 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00); |
268 | |
269 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
270 | velecsum = _mm_add_ps(velecsum,velec); |
271 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
272 | |
273 | fscal = _mm_add_ps(felec,fvdw); |
274 | |
275 | /* Calculate temporary vectorial force */ |
276 | tx = _mm_mul_ps(fscal,dx00); |
277 | ty = _mm_mul_ps(fscal,dy00); |
278 | tz = _mm_mul_ps(fscal,dz00); |
279 | |
280 | /* Update vectorial force */ |
281 | fix0 = _mm_add_ps(fix0,tx); |
282 | fiy0 = _mm_add_ps(fiy0,ty); |
283 | fiz0 = _mm_add_ps(fiz0,tz); |
284 | |
285 | fjptrA = f+j_coord_offsetA; |
286 | fjptrB = f+j_coord_offsetB; |
287 | fjptrC = f+j_coord_offsetC; |
288 | fjptrD = f+j_coord_offsetD; |
289 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
290 | |
291 | /* Inner loop uses 69 flops */ |
292 | } |
293 | |
294 | if(jidx<j_index_end) |
295 | { |
296 | |
297 | /* Get j neighbor index, and coordinate index */ |
298 | jnrlistA = jjnr[jidx]; |
299 | jnrlistB = jjnr[jidx+1]; |
300 | jnrlistC = jjnr[jidx+2]; |
301 | jnrlistD = jjnr[jidx+3]; |
302 | /* Sign of each element will be negative for non-real atoms. |
303 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
304 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
305 | */ |
306 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
307 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
308 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
309 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
310 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
311 | j_coord_offsetA = DIM3*jnrA; |
312 | j_coord_offsetB = DIM3*jnrB; |
313 | j_coord_offsetC = DIM3*jnrC; |
314 | j_coord_offsetD = DIM3*jnrD; |
315 | |
316 | /* load j atom coordinates */ |
317 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
318 | x+j_coord_offsetC,x+j_coord_offsetD, |
319 | &jx0,&jy0,&jz0); |
320 | |
321 | /* Calculate displacement vector */ |
322 | dx00 = _mm_sub_ps(ix0,jx0); |
323 | dy00 = _mm_sub_ps(iy0,jy0); |
324 | dz00 = _mm_sub_ps(iz0,jz0); |
325 | |
326 | /* Calculate squared distance and things based on it */ |
327 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
328 | |
329 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
330 | |
331 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
332 | |
333 | /* Load parameters for j particles */ |
334 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
335 | charge+jnrC+0,charge+jnrD+0); |
336 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
337 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
338 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
339 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
340 | |
341 | /************************** |
342 | * CALCULATE INTERACTIONS * |
343 | **************************/ |
344 | |
345 | r00 = _mm_mul_ps(rsq00,rinv00); |
346 | r00 = _mm_andnot_ps(dummy_mask,r00); |
347 | |
348 | /* Compute parameters for interactions between i and j atoms */ |
349 | qq00 = _mm_mul_ps(iq0,jq0); |
350 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
351 | vdwparam+vdwioffset0+vdwjidx0B, |
352 | vdwparam+vdwioffset0+vdwjidx0C, |
353 | vdwparam+vdwioffset0+vdwjidx0D, |
354 | &c6_00,&c12_00); |
355 | |
356 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
357 | vdwgridparam+vdwioffset0+vdwjidx0B, |
358 | vdwgridparam+vdwioffset0+vdwjidx0C, |
359 | vdwgridparam+vdwioffset0+vdwjidx0D); |
360 | |
361 | /* EWALD ELECTROSTATICS */ |
362 | |
363 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
364 | ewrt = _mm_mul_ps(r00,ewtabscale); |
365 | ewitab = _mm_cvttps_epi32(ewrt); |
366 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
367 | ewitab = _mm_slli_epi32(ewitab,2); |
368 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
369 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
370 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
371 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
372 | _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); |
373 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
374 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
375 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
376 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
377 | |
378 | /* Analytical LJ-PME */ |
379 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
380 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
381 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
382 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
383 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
384 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
385 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
386 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
387 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
388 | vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth)); |
389 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
390 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00); |
391 | |
392 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
393 | velec = _mm_andnot_ps(dummy_mask,velec); |
394 | velecsum = _mm_add_ps(velecsum,velec); |
395 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
396 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
397 | |
398 | fscal = _mm_add_ps(felec,fvdw); |
399 | |
400 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
401 | |
402 | /* Calculate temporary vectorial force */ |
403 | tx = _mm_mul_ps(fscal,dx00); |
404 | ty = _mm_mul_ps(fscal,dy00); |
405 | tz = _mm_mul_ps(fscal,dz00); |
406 | |
407 | /* Update vectorial force */ |
408 | fix0 = _mm_add_ps(fix0,tx); |
409 | fiy0 = _mm_add_ps(fiy0,ty); |
410 | fiz0 = _mm_add_ps(fiz0,tz); |
411 | |
412 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
413 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
414 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
415 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
416 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
417 | |
418 | /* Inner loop uses 70 flops */ |
419 | } |
420 | |
421 | /* End of innermost loop */ |
422 | |
423 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
424 | f+i_coord_offset,fshift+i_shift_offset); |
425 | |
426 | ggid = gid[iidx]; |
427 | /* Update potential energies */ |
428 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
429 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
430 | |
431 | /* Increment number of inner iterations */ |
432 | inneriter += j_index_end - j_index_start; |
433 | |
434 | /* Outer loop uses 9 flops */ |
435 | } |
436 | |
437 | /* Increment number of outer iterations */ |
438 | outeriter += nri; |
439 | |
440 | /* Update outer/inner flops */ |
441 | |
442 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*70)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*9 + inneriter *70; |
443 | } |
444 | /* |
445 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sse4_1_single |
446 | * Electrostatics interaction: Ewald |
447 | * VdW interaction: LJEwald |
448 | * Geometry: Particle-Particle |
449 | * Calculate force/pot: Force |
450 | */ |
451 | void |
452 | nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sse4_1_single |
453 | (t_nblist * gmx_restrict nlist, |
454 | rvec * gmx_restrict xx, |
455 | rvec * gmx_restrict ff, |
456 | t_forcerec * gmx_restrict fr, |
457 | t_mdatoms * gmx_restrict mdatoms, |
458 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
459 | t_nrnb * gmx_restrict nrnb) |
460 | { |
461 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
462 | * just 0 for non-waters. |
463 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
464 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
465 | */ |
466 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
467 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
468 | int jnrA,jnrB,jnrC,jnrD; |
469 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
470 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
471 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
472 | real rcutoff_scalar; |
473 | real *shiftvec,*fshift,*x,*f; |
474 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
475 | real scratch[4*DIM3]; |
476 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
477 | int vdwioffset0; |
478 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
479 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
480 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
481 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
482 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
483 | real *charge; |
484 | int nvdwtype; |
485 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
486 | int *vdwtype; |
487 | real *vdwparam; |
488 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
489 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
490 | __m128 c6grid_00; |
491 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
492 | real *vdwgridparam; |
493 | __m128 one_half = _mm_set1_ps(0.5); |
494 | __m128 minus_one = _mm_set1_ps(-1.0); |
495 | __m128i ewitab; |
496 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
497 | real *ewtab; |
498 | __m128 dummy_mask,cutoff_mask; |
499 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
500 | __m128 one = _mm_set1_ps(1.0); |
501 | __m128 two = _mm_set1_ps(2.0); |
502 | x = xx[0]; |
503 | f = ff[0]; |
504 | |
505 | nri = nlist->nri; |
506 | iinr = nlist->iinr; |
507 | jindex = nlist->jindex; |
508 | jjnr = nlist->jjnr; |
509 | shiftidx = nlist->shift; |
510 | gid = nlist->gid; |
511 | shiftvec = fr->shift_vec[0]; |
512 | fshift = fr->fshift[0]; |
513 | facel = _mm_set1_ps(fr->epsfac); |
514 | charge = mdatoms->chargeA; |
515 | nvdwtype = fr->ntype; |
516 | vdwparam = fr->nbfp; |
517 | vdwtype = mdatoms->typeA; |
518 | vdwgridparam = fr->ljpme_c6grid; |
519 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
520 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
521 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
522 | |
523 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
Value stored to 'sh_ewald' is never read | |
524 | ewtab = fr->ic->tabq_coul_F; |
525 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
526 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
527 | |
528 | /* Avoid stupid compiler warnings */ |
529 | jnrA = jnrB = jnrC = jnrD = 0; |
530 | j_coord_offsetA = 0; |
531 | j_coord_offsetB = 0; |
532 | j_coord_offsetC = 0; |
533 | j_coord_offsetD = 0; |
534 | |
535 | outeriter = 0; |
536 | inneriter = 0; |
537 | |
538 | for(iidx=0;iidx<4*DIM3;iidx++) |
539 | { |
540 | scratch[iidx] = 0.0; |
541 | } |
542 | |
543 | /* Start outer loop over neighborlists */ |
544 | for(iidx=0; iidx<nri; iidx++) |
545 | { |
546 | /* Load shift vector for this list */ |
547 | i_shift_offset = DIM3*shiftidx[iidx]; |
548 | |
549 | /* Load limits for loop over neighbors */ |
550 | j_index_start = jindex[iidx]; |
551 | j_index_end = jindex[iidx+1]; |
552 | |
553 | /* Get outer coordinate index */ |
554 | inr = iinr[iidx]; |
555 | i_coord_offset = DIM3*inr; |
556 | |
557 | /* Load i particle coords and add shift vector */ |
558 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
559 | |
560 | fix0 = _mm_setzero_ps(); |
561 | fiy0 = _mm_setzero_ps(); |
562 | fiz0 = _mm_setzero_ps(); |
563 | |
564 | /* Load parameters for i particles */ |
565 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
566 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
567 | |
568 | /* Start inner kernel loop */ |
569 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
570 | { |
571 | |
572 | /* Get j neighbor index, and coordinate index */ |
573 | jnrA = jjnr[jidx]; |
574 | jnrB = jjnr[jidx+1]; |
575 | jnrC = jjnr[jidx+2]; |
576 | jnrD = jjnr[jidx+3]; |
577 | j_coord_offsetA = DIM3*jnrA; |
578 | j_coord_offsetB = DIM3*jnrB; |
579 | j_coord_offsetC = DIM3*jnrC; |
580 | j_coord_offsetD = DIM3*jnrD; |
581 | |
582 | /* load j atom coordinates */ |
583 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
584 | x+j_coord_offsetC,x+j_coord_offsetD, |
585 | &jx0,&jy0,&jz0); |
586 | |
587 | /* Calculate displacement vector */ |
588 | dx00 = _mm_sub_ps(ix0,jx0); |
589 | dy00 = _mm_sub_ps(iy0,jy0); |
590 | dz00 = _mm_sub_ps(iz0,jz0); |
591 | |
592 | /* Calculate squared distance and things based on it */ |
593 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
594 | |
595 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
596 | |
597 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
598 | |
599 | /* Load parameters for j particles */ |
600 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
601 | charge+jnrC+0,charge+jnrD+0); |
602 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
603 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
604 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
605 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
606 | |
607 | /************************** |
608 | * CALCULATE INTERACTIONS * |
609 | **************************/ |
610 | |
611 | r00 = _mm_mul_ps(rsq00,rinv00); |
612 | |
613 | /* Compute parameters for interactions between i and j atoms */ |
614 | qq00 = _mm_mul_ps(iq0,jq0); |
615 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
616 | vdwparam+vdwioffset0+vdwjidx0B, |
617 | vdwparam+vdwioffset0+vdwjidx0C, |
618 | vdwparam+vdwioffset0+vdwjidx0D, |
619 | &c6_00,&c12_00); |
620 | |
621 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
622 | vdwgridparam+vdwioffset0+vdwjidx0B, |
623 | vdwgridparam+vdwioffset0+vdwjidx0C, |
624 | vdwgridparam+vdwioffset0+vdwjidx0D); |
625 | |
626 | /* EWALD ELECTROSTATICS */ |
627 | |
628 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
629 | ewrt = _mm_mul_ps(r00,ewtabscale); |
630 | ewitab = _mm_cvttps_epi32(ewrt); |
631 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
632 | 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];})), |
633 | 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];})), |
634 | &ewtabF,&ewtabFn); |
635 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
636 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
637 | |
638 | /* Analytical LJ-PME */ |
639 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
640 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
641 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
642 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
643 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
644 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
645 | /* f6A = 6 * C6grid * (1 - poly) */ |
646 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
647 | /* f6B = C6grid * exponent * beta^6 */ |
648 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
649 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
650 | fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00); |
651 | |
652 | fscal = _mm_add_ps(felec,fvdw); |
653 | |
654 | /* Calculate temporary vectorial force */ |
655 | tx = _mm_mul_ps(fscal,dx00); |
656 | ty = _mm_mul_ps(fscal,dy00); |
657 | tz = _mm_mul_ps(fscal,dz00); |
658 | |
659 | /* Update vectorial force */ |
660 | fix0 = _mm_add_ps(fix0,tx); |
661 | fiy0 = _mm_add_ps(fiy0,ty); |
662 | fiz0 = _mm_add_ps(fiz0,tz); |
663 | |
664 | fjptrA = f+j_coord_offsetA; |
665 | fjptrB = f+j_coord_offsetB; |
666 | fjptrC = f+j_coord_offsetC; |
667 | fjptrD = f+j_coord_offsetD; |
668 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
669 | |
670 | /* Inner loop uses 59 flops */ |
671 | } |
672 | |
673 | if(jidx<j_index_end) |
674 | { |
675 | |
676 | /* Get j neighbor index, and coordinate index */ |
677 | jnrlistA = jjnr[jidx]; |
678 | jnrlistB = jjnr[jidx+1]; |
679 | jnrlistC = jjnr[jidx+2]; |
680 | jnrlistD = jjnr[jidx+3]; |
681 | /* Sign of each element will be negative for non-real atoms. |
682 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
683 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
684 | */ |
685 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
686 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
687 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
688 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
689 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
690 | j_coord_offsetA = DIM3*jnrA; |
691 | j_coord_offsetB = DIM3*jnrB; |
692 | j_coord_offsetC = DIM3*jnrC; |
693 | j_coord_offsetD = DIM3*jnrD; |
694 | |
695 | /* load j atom coordinates */ |
696 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
697 | x+j_coord_offsetC,x+j_coord_offsetD, |
698 | &jx0,&jy0,&jz0); |
699 | |
700 | /* Calculate displacement vector */ |
701 | dx00 = _mm_sub_ps(ix0,jx0); |
702 | dy00 = _mm_sub_ps(iy0,jy0); |
703 | dz00 = _mm_sub_ps(iz0,jz0); |
704 | |
705 | /* Calculate squared distance and things based on it */ |
706 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
707 | |
708 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
709 | |
710 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
711 | |
712 | /* Load parameters for j particles */ |
713 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
714 | charge+jnrC+0,charge+jnrD+0); |
715 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
716 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
717 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
718 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
719 | |
720 | /************************** |
721 | * CALCULATE INTERACTIONS * |
722 | **************************/ |
723 | |
724 | r00 = _mm_mul_ps(rsq00,rinv00); |
725 | r00 = _mm_andnot_ps(dummy_mask,r00); |
726 | |
727 | /* Compute parameters for interactions between i and j atoms */ |
728 | qq00 = _mm_mul_ps(iq0,jq0); |
729 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
730 | vdwparam+vdwioffset0+vdwjidx0B, |
731 | vdwparam+vdwioffset0+vdwjidx0C, |
732 | vdwparam+vdwioffset0+vdwjidx0D, |
733 | &c6_00,&c12_00); |
734 | |
735 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
736 | vdwgridparam+vdwioffset0+vdwjidx0B, |
737 | vdwgridparam+vdwioffset0+vdwjidx0C, |
738 | vdwgridparam+vdwioffset0+vdwjidx0D); |
739 | |
740 | /* EWALD ELECTROSTATICS */ |
741 | |
742 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
743 | ewrt = _mm_mul_ps(r00,ewtabscale); |
744 | ewitab = _mm_cvttps_epi32(ewrt); |
745 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
746 | 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];})), |
747 | 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];})), |
748 | &ewtabF,&ewtabFn); |
749 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
750 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
751 | |
752 | /* Analytical LJ-PME */ |
753 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
754 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
755 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
756 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
757 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
758 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
759 | /* f6A = 6 * C6grid * (1 - poly) */ |
760 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
761 | /* f6B = C6grid * exponent * beta^6 */ |
762 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
763 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
764 | fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00); |
765 | |
766 | fscal = _mm_add_ps(felec,fvdw); |
767 | |
768 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
769 | |
770 | /* Calculate temporary vectorial force */ |
771 | tx = _mm_mul_ps(fscal,dx00); |
772 | ty = _mm_mul_ps(fscal,dy00); |
773 | tz = _mm_mul_ps(fscal,dz00); |
774 | |
775 | /* Update vectorial force */ |
776 | fix0 = _mm_add_ps(fix0,tx); |
777 | fiy0 = _mm_add_ps(fiy0,ty); |
778 | fiz0 = _mm_add_ps(fiz0,tz); |
779 | |
780 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
781 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
782 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
783 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
784 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
785 | |
786 | /* Inner loop uses 60 flops */ |
787 | } |
788 | |
789 | /* End of innermost loop */ |
790 | |
791 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
792 | f+i_coord_offset,fshift+i_shift_offset); |
793 | |
794 | /* Increment number of inner iterations */ |
795 | inneriter += j_index_end - j_index_start; |
796 | |
797 | /* Outer loop uses 7 flops */ |
798 | } |
799 | |
800 | /* Increment number of outer iterations */ |
801 | outeriter += nri; |
802 | |
803 | /* Update outer/inner flops */ |
804 | |
805 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*60)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*7 + inneriter *60; |
806 | } |