File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecNone_VdwLJEw_GeomP1P1_sse4_1_single.c |
Location: | line 120, column 5 |
Description: | Value stored to 'sh_lj_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 |
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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_ElecNone_VdwLJEw_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: None |
55 | * VdW interaction: LJEwald |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecNone_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 | int nvdwtype; |
91 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
92 | int *vdwtype; |
93 | real *vdwparam; |
94 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
95 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
96 | __m128 c6grid_00; |
97 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
98 | real *vdwgridparam; |
99 | __m128 one_half = _mm_set1_ps(0.5); |
100 | __m128 minus_one = _mm_set1_ps(-1.0); |
101 | __m128 dummy_mask,cutoff_mask; |
102 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
103 | __m128 one = _mm_set1_ps(1.0); |
104 | __m128 two = _mm_set1_ps(2.0); |
105 | x = xx[0]; |
106 | f = ff[0]; |
107 | |
108 | nri = nlist->nri; |
109 | iinr = nlist->iinr; |
110 | jindex = nlist->jindex; |
111 | jjnr = nlist->jjnr; |
112 | shiftidx = nlist->shift; |
113 | gid = nlist->gid; |
114 | shiftvec = fr->shift_vec[0]; |
115 | fshift = fr->fshift[0]; |
116 | nvdwtype = fr->ntype; |
117 | vdwparam = fr->nbfp; |
118 | vdwtype = mdatoms->typeA; |
119 | vdwgridparam = fr->ljpme_c6grid; |
120 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
Value stored to 'sh_lj_ewald' is never read | |
121 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
122 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
123 | |
124 | /* Avoid stupid compiler warnings */ |
125 | jnrA = jnrB = jnrC = jnrD = 0; |
126 | j_coord_offsetA = 0; |
127 | j_coord_offsetB = 0; |
128 | j_coord_offsetC = 0; |
129 | j_coord_offsetD = 0; |
130 | |
131 | outeriter = 0; |
132 | inneriter = 0; |
133 | |
134 | for(iidx=0;iidx<4*DIM3;iidx++) |
135 | { |
136 | scratch[iidx] = 0.0; |
137 | } |
138 | |
139 | /* Start outer loop over neighborlists */ |
140 | for(iidx=0; iidx<nri; iidx++) |
141 | { |
142 | /* Load shift vector for this list */ |
143 | i_shift_offset = DIM3*shiftidx[iidx]; |
144 | |
145 | /* Load limits for loop over neighbors */ |
146 | j_index_start = jindex[iidx]; |
147 | j_index_end = jindex[iidx+1]; |
148 | |
149 | /* Get outer coordinate index */ |
150 | inr = iinr[iidx]; |
151 | i_coord_offset = DIM3*inr; |
152 | |
153 | /* Load i particle coords and add shift vector */ |
154 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
155 | |
156 | fix0 = _mm_setzero_ps(); |
157 | fiy0 = _mm_setzero_ps(); |
158 | fiz0 = _mm_setzero_ps(); |
159 | |
160 | /* Load parameters for i particles */ |
161 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
162 | |
163 | /* Reset potential sums */ |
164 | vvdwsum = _mm_setzero_ps(); |
165 | |
166 | /* Start inner kernel loop */ |
167 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
168 | { |
169 | |
170 | /* Get j neighbor index, and coordinate index */ |
171 | jnrA = jjnr[jidx]; |
172 | jnrB = jjnr[jidx+1]; |
173 | jnrC = jjnr[jidx+2]; |
174 | jnrD = jjnr[jidx+3]; |
175 | j_coord_offsetA = DIM3*jnrA; |
176 | j_coord_offsetB = DIM3*jnrB; |
177 | j_coord_offsetC = DIM3*jnrC; |
178 | j_coord_offsetD = DIM3*jnrD; |
179 | |
180 | /* load j atom coordinates */ |
181 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
182 | x+j_coord_offsetC,x+j_coord_offsetD, |
183 | &jx0,&jy0,&jz0); |
184 | |
185 | /* Calculate displacement vector */ |
186 | dx00 = _mm_sub_ps(ix0,jx0); |
187 | dy00 = _mm_sub_ps(iy0,jy0); |
188 | dz00 = _mm_sub_ps(iz0,jz0); |
189 | |
190 | /* Calculate squared distance and things based on it */ |
191 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
192 | |
193 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
194 | |
195 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
196 | |
197 | /* Load parameters for j particles */ |
198 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
199 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
200 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
201 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
202 | |
203 | /************************** |
204 | * CALCULATE INTERACTIONS * |
205 | **************************/ |
206 | |
207 | r00 = _mm_mul_ps(rsq00,rinv00); |
208 | |
209 | /* Compute parameters for interactions between i and j atoms */ |
210 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
211 | vdwparam+vdwioffset0+vdwjidx0B, |
212 | vdwparam+vdwioffset0+vdwjidx0C, |
213 | vdwparam+vdwioffset0+vdwjidx0D, |
214 | &c6_00,&c12_00); |
215 | |
216 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
217 | vdwgridparam+vdwioffset0+vdwjidx0B, |
218 | vdwgridparam+vdwioffset0+vdwjidx0C, |
219 | vdwgridparam+vdwioffset0+vdwjidx0D); |
220 | |
221 | /* Analytical LJ-PME */ |
222 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
223 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
224 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
225 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
226 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
227 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
228 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
229 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
230 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
231 | vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth)); |
232 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
233 | 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); |
234 | |
235 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
236 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
237 | |
238 | fscal = fvdw; |
239 | |
240 | /* Calculate temporary vectorial force */ |
241 | tx = _mm_mul_ps(fscal,dx00); |
242 | ty = _mm_mul_ps(fscal,dy00); |
243 | tz = _mm_mul_ps(fscal,dz00); |
244 | |
245 | /* Update vectorial force */ |
246 | fix0 = _mm_add_ps(fix0,tx); |
247 | fiy0 = _mm_add_ps(fiy0,ty); |
248 | fiz0 = _mm_add_ps(fiz0,tz); |
249 | |
250 | fjptrA = f+j_coord_offsetA; |
251 | fjptrB = f+j_coord_offsetB; |
252 | fjptrC = f+j_coord_offsetC; |
253 | fjptrD = f+j_coord_offsetD; |
254 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
255 | |
256 | /* Inner loop uses 51 flops */ |
257 | } |
258 | |
259 | if(jidx<j_index_end) |
260 | { |
261 | |
262 | /* Get j neighbor index, and coordinate index */ |
263 | jnrlistA = jjnr[jidx]; |
264 | jnrlistB = jjnr[jidx+1]; |
265 | jnrlistC = jjnr[jidx+2]; |
266 | jnrlistD = jjnr[jidx+3]; |
267 | /* Sign of each element will be negative for non-real atoms. |
268 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
269 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
270 | */ |
271 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
272 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
273 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
274 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
275 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
276 | j_coord_offsetA = DIM3*jnrA; |
277 | j_coord_offsetB = DIM3*jnrB; |
278 | j_coord_offsetC = DIM3*jnrC; |
279 | j_coord_offsetD = DIM3*jnrD; |
280 | |
281 | /* load j atom coordinates */ |
282 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
283 | x+j_coord_offsetC,x+j_coord_offsetD, |
284 | &jx0,&jy0,&jz0); |
285 | |
286 | /* Calculate displacement vector */ |
287 | dx00 = _mm_sub_ps(ix0,jx0); |
288 | dy00 = _mm_sub_ps(iy0,jy0); |
289 | dz00 = _mm_sub_ps(iz0,jz0); |
290 | |
291 | /* Calculate squared distance and things based on it */ |
292 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
293 | |
294 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
295 | |
296 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
297 | |
298 | /* Load parameters for j particles */ |
299 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
300 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
301 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
302 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
303 | |
304 | /************************** |
305 | * CALCULATE INTERACTIONS * |
306 | **************************/ |
307 | |
308 | r00 = _mm_mul_ps(rsq00,rinv00); |
309 | r00 = _mm_andnot_ps(dummy_mask,r00); |
310 | |
311 | /* Compute parameters for interactions between i and j atoms */ |
312 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
313 | vdwparam+vdwioffset0+vdwjidx0B, |
314 | vdwparam+vdwioffset0+vdwjidx0C, |
315 | vdwparam+vdwioffset0+vdwjidx0D, |
316 | &c6_00,&c12_00); |
317 | |
318 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
319 | vdwgridparam+vdwioffset0+vdwjidx0B, |
320 | vdwgridparam+vdwioffset0+vdwjidx0C, |
321 | vdwgridparam+vdwioffset0+vdwjidx0D); |
322 | |
323 | /* Analytical LJ-PME */ |
324 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
325 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
326 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
327 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
328 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
329 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
330 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
331 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
332 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
333 | vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth)); |
334 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
335 | 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); |
336 | |
337 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
338 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
339 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
340 | |
341 | fscal = fvdw; |
342 | |
343 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
344 | |
345 | /* Calculate temporary vectorial force */ |
346 | tx = _mm_mul_ps(fscal,dx00); |
347 | ty = _mm_mul_ps(fscal,dy00); |
348 | tz = _mm_mul_ps(fscal,dz00); |
349 | |
350 | /* Update vectorial force */ |
351 | fix0 = _mm_add_ps(fix0,tx); |
352 | fiy0 = _mm_add_ps(fiy0,ty); |
353 | fiz0 = _mm_add_ps(fiz0,tz); |
354 | |
355 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
356 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
357 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
358 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
359 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
360 | |
361 | /* Inner loop uses 52 flops */ |
362 | } |
363 | |
364 | /* End of innermost loop */ |
365 | |
366 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
367 | f+i_coord_offset,fshift+i_shift_offset); |
368 | |
369 | ggid = gid[iidx]; |
370 | /* Update potential energies */ |
371 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
372 | |
373 | /* Increment number of inner iterations */ |
374 | inneriter += j_index_end - j_index_start; |
375 | |
376 | /* Outer loop uses 7 flops */ |
377 | } |
378 | |
379 | /* Increment number of outer iterations */ |
380 | outeriter += nri; |
381 | |
382 | /* Update outer/inner flops */ |
383 | |
384 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*52)(nrnb)->n[eNR_NBKERNEL_VDW_VF] += outeriter*7 + inneriter* 52; |
385 | } |
386 | /* |
387 | * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse4_1_single |
388 | * Electrostatics interaction: None |
389 | * VdW interaction: LJEwald |
390 | * Geometry: Particle-Particle |
391 | * Calculate force/pot: Force |
392 | */ |
393 | void |
394 | nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse4_1_single |
395 | (t_nblist * gmx_restrict nlist, |
396 | rvec * gmx_restrict xx, |
397 | rvec * gmx_restrict ff, |
398 | t_forcerec * gmx_restrict fr, |
399 | t_mdatoms * gmx_restrict mdatoms, |
400 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
401 | t_nrnb * gmx_restrict nrnb) |
402 | { |
403 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
404 | * just 0 for non-waters. |
405 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
406 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
407 | */ |
408 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
409 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
410 | int jnrA,jnrB,jnrC,jnrD; |
411 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
412 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
413 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
414 | real rcutoff_scalar; |
415 | real *shiftvec,*fshift,*x,*f; |
416 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
417 | real scratch[4*DIM3]; |
418 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
419 | int vdwioffset0; |
420 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
421 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
422 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
423 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
424 | int nvdwtype; |
425 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
426 | int *vdwtype; |
427 | real *vdwparam; |
428 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
429 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
430 | __m128 c6grid_00; |
431 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
432 | real *vdwgridparam; |
433 | __m128 one_half = _mm_set1_ps(0.5); |
434 | __m128 minus_one = _mm_set1_ps(-1.0); |
435 | __m128 dummy_mask,cutoff_mask; |
436 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
437 | __m128 one = _mm_set1_ps(1.0); |
438 | __m128 two = _mm_set1_ps(2.0); |
439 | x = xx[0]; |
440 | f = ff[0]; |
441 | |
442 | nri = nlist->nri; |
443 | iinr = nlist->iinr; |
444 | jindex = nlist->jindex; |
445 | jjnr = nlist->jjnr; |
446 | shiftidx = nlist->shift; |
447 | gid = nlist->gid; |
448 | shiftvec = fr->shift_vec[0]; |
449 | fshift = fr->fshift[0]; |
450 | nvdwtype = fr->ntype; |
451 | vdwparam = fr->nbfp; |
452 | vdwtype = mdatoms->typeA; |
453 | vdwgridparam = fr->ljpme_c6grid; |
454 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
455 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
456 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
457 | |
458 | /* Avoid stupid compiler warnings */ |
459 | jnrA = jnrB = jnrC = jnrD = 0; |
460 | j_coord_offsetA = 0; |
461 | j_coord_offsetB = 0; |
462 | j_coord_offsetC = 0; |
463 | j_coord_offsetD = 0; |
464 | |
465 | outeriter = 0; |
466 | inneriter = 0; |
467 | |
468 | for(iidx=0;iidx<4*DIM3;iidx++) |
469 | { |
470 | scratch[iidx] = 0.0; |
471 | } |
472 | |
473 | /* Start outer loop over neighborlists */ |
474 | for(iidx=0; iidx<nri; iidx++) |
475 | { |
476 | /* Load shift vector for this list */ |
477 | i_shift_offset = DIM3*shiftidx[iidx]; |
478 | |
479 | /* Load limits for loop over neighbors */ |
480 | j_index_start = jindex[iidx]; |
481 | j_index_end = jindex[iidx+1]; |
482 | |
483 | /* Get outer coordinate index */ |
484 | inr = iinr[iidx]; |
485 | i_coord_offset = DIM3*inr; |
486 | |
487 | /* Load i particle coords and add shift vector */ |
488 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
489 | |
490 | fix0 = _mm_setzero_ps(); |
491 | fiy0 = _mm_setzero_ps(); |
492 | fiz0 = _mm_setzero_ps(); |
493 | |
494 | /* Load parameters for i particles */ |
495 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
496 | |
497 | /* Start inner kernel loop */ |
498 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
499 | { |
500 | |
501 | /* Get j neighbor index, and coordinate index */ |
502 | jnrA = jjnr[jidx]; |
503 | jnrB = jjnr[jidx+1]; |
504 | jnrC = jjnr[jidx+2]; |
505 | jnrD = jjnr[jidx+3]; |
506 | j_coord_offsetA = DIM3*jnrA; |
507 | j_coord_offsetB = DIM3*jnrB; |
508 | j_coord_offsetC = DIM3*jnrC; |
509 | j_coord_offsetD = DIM3*jnrD; |
510 | |
511 | /* load j atom coordinates */ |
512 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
513 | x+j_coord_offsetC,x+j_coord_offsetD, |
514 | &jx0,&jy0,&jz0); |
515 | |
516 | /* Calculate displacement vector */ |
517 | dx00 = _mm_sub_ps(ix0,jx0); |
518 | dy00 = _mm_sub_ps(iy0,jy0); |
519 | dz00 = _mm_sub_ps(iz0,jz0); |
520 | |
521 | /* Calculate squared distance and things based on it */ |
522 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
523 | |
524 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
525 | |
526 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
527 | |
528 | /* Load parameters for j particles */ |
529 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
530 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
531 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
532 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
533 | |
534 | /************************** |
535 | * CALCULATE INTERACTIONS * |
536 | **************************/ |
537 | |
538 | r00 = _mm_mul_ps(rsq00,rinv00); |
539 | |
540 | /* Compute parameters for interactions between i and j atoms */ |
541 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
542 | vdwparam+vdwioffset0+vdwjidx0B, |
543 | vdwparam+vdwioffset0+vdwjidx0C, |
544 | vdwparam+vdwioffset0+vdwjidx0D, |
545 | &c6_00,&c12_00); |
546 | |
547 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
548 | vdwgridparam+vdwioffset0+vdwjidx0B, |
549 | vdwgridparam+vdwioffset0+vdwjidx0C, |
550 | vdwgridparam+vdwioffset0+vdwjidx0D); |
551 | |
552 | /* Analytical LJ-PME */ |
553 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
554 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
555 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
556 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
557 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
558 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
559 | /* f6A = 6 * C6grid * (1 - poly) */ |
560 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
561 | /* f6B = C6grid * exponent * beta^6 */ |
562 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
563 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
564 | 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); |
565 | |
566 | fscal = fvdw; |
567 | |
568 | /* Calculate temporary vectorial force */ |
569 | tx = _mm_mul_ps(fscal,dx00); |
570 | ty = _mm_mul_ps(fscal,dy00); |
571 | tz = _mm_mul_ps(fscal,dz00); |
572 | |
573 | /* Update vectorial force */ |
574 | fix0 = _mm_add_ps(fix0,tx); |
575 | fiy0 = _mm_add_ps(fiy0,ty); |
576 | fiz0 = _mm_add_ps(fiz0,tz); |
577 | |
578 | fjptrA = f+j_coord_offsetA; |
579 | fjptrB = f+j_coord_offsetB; |
580 | fjptrC = f+j_coord_offsetC; |
581 | fjptrD = f+j_coord_offsetD; |
582 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
583 | |
584 | /* Inner loop uses 46 flops */ |
585 | } |
586 | |
587 | if(jidx<j_index_end) |
588 | { |
589 | |
590 | /* Get j neighbor index, and coordinate index */ |
591 | jnrlistA = jjnr[jidx]; |
592 | jnrlistB = jjnr[jidx+1]; |
593 | jnrlistC = jjnr[jidx+2]; |
594 | jnrlistD = jjnr[jidx+3]; |
595 | /* Sign of each element will be negative for non-real atoms. |
596 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
597 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
598 | */ |
599 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
600 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
601 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
602 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
603 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
604 | j_coord_offsetA = DIM3*jnrA; |
605 | j_coord_offsetB = DIM3*jnrB; |
606 | j_coord_offsetC = DIM3*jnrC; |
607 | j_coord_offsetD = DIM3*jnrD; |
608 | |
609 | /* load j atom coordinates */ |
610 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
611 | x+j_coord_offsetC,x+j_coord_offsetD, |
612 | &jx0,&jy0,&jz0); |
613 | |
614 | /* Calculate displacement vector */ |
615 | dx00 = _mm_sub_ps(ix0,jx0); |
616 | dy00 = _mm_sub_ps(iy0,jy0); |
617 | dz00 = _mm_sub_ps(iz0,jz0); |
618 | |
619 | /* Calculate squared distance and things based on it */ |
620 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
621 | |
622 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
623 | |
624 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
625 | |
626 | /* Load parameters for j particles */ |
627 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
628 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
629 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
630 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
631 | |
632 | /************************** |
633 | * CALCULATE INTERACTIONS * |
634 | **************************/ |
635 | |
636 | r00 = _mm_mul_ps(rsq00,rinv00); |
637 | r00 = _mm_andnot_ps(dummy_mask,r00); |
638 | |
639 | /* Compute parameters for interactions between i and j atoms */ |
640 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
641 | vdwparam+vdwioffset0+vdwjidx0B, |
642 | vdwparam+vdwioffset0+vdwjidx0C, |
643 | vdwparam+vdwioffset0+vdwjidx0D, |
644 | &c6_00,&c12_00); |
645 | |
646 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
647 | vdwgridparam+vdwioffset0+vdwjidx0B, |
648 | vdwgridparam+vdwioffset0+vdwjidx0C, |
649 | vdwgridparam+vdwioffset0+vdwjidx0D); |
650 | |
651 | /* Analytical LJ-PME */ |
652 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
653 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
654 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
655 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
656 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
657 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
658 | /* f6A = 6 * C6grid * (1 - poly) */ |
659 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
660 | /* f6B = C6grid * exponent * beta^6 */ |
661 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
662 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
663 | 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); |
664 | |
665 | fscal = fvdw; |
666 | |
667 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
668 | |
669 | /* Calculate temporary vectorial force */ |
670 | tx = _mm_mul_ps(fscal,dx00); |
671 | ty = _mm_mul_ps(fscal,dy00); |
672 | tz = _mm_mul_ps(fscal,dz00); |
673 | |
674 | /* Update vectorial force */ |
675 | fix0 = _mm_add_ps(fix0,tx); |
676 | fiy0 = _mm_add_ps(fiy0,ty); |
677 | fiz0 = _mm_add_ps(fiz0,tz); |
678 | |
679 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
680 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
681 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
682 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
683 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
684 | |
685 | /* Inner loop uses 47 flops */ |
686 | } |
687 | |
688 | /* End of innermost loop */ |
689 | |
690 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
691 | f+i_coord_offset,fshift+i_shift_offset); |
692 | |
693 | /* Increment number of inner iterations */ |
694 | inneriter += j_index_end - j_index_start; |
695 | |
696 | /* Outer loop uses 6 flops */ |
697 | } |
698 | |
699 | /* Increment number of outer iterations */ |
700 | outeriter += nri; |
701 | |
702 | /* Update outer/inner flops */ |
703 | |
704 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*47)(nrnb)->n[eNR_NBKERNEL_VDW_F] += outeriter*6 + inneriter*47; |
705 | } |