File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_sse4_1_single.c |
Location: | line 491, column 5 |
Description: | Value stored to 'sh_vdw_invrcut6' 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 | * |
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18 | * |
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32 | * To help us fund GROMACS development, we humbly ask that you cite |
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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_VdwLJEwSh_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_VdwLJEwSh_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); |
121 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
122 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
123 | |
124 | rcutoff_scalar = fr->rvdw; |
125 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
126 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
127 | |
128 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
129 | rvdw = _mm_set1_ps(fr->rvdw); |
130 | |
131 | /* Avoid stupid compiler warnings */ |
132 | jnrA = jnrB = jnrC = jnrD = 0; |
133 | j_coord_offsetA = 0; |
134 | j_coord_offsetB = 0; |
135 | j_coord_offsetC = 0; |
136 | j_coord_offsetD = 0; |
137 | |
138 | outeriter = 0; |
139 | inneriter = 0; |
140 | |
141 | for(iidx=0;iidx<4*DIM3;iidx++) |
142 | { |
143 | scratch[iidx] = 0.0; |
144 | } |
145 | |
146 | /* Start outer loop over neighborlists */ |
147 | for(iidx=0; iidx<nri; iidx++) |
148 | { |
149 | /* Load shift vector for this list */ |
150 | i_shift_offset = DIM3*shiftidx[iidx]; |
151 | |
152 | /* Load limits for loop over neighbors */ |
153 | j_index_start = jindex[iidx]; |
154 | j_index_end = jindex[iidx+1]; |
155 | |
156 | /* Get outer coordinate index */ |
157 | inr = iinr[iidx]; |
158 | i_coord_offset = DIM3*inr; |
159 | |
160 | /* Load i particle coords and add shift vector */ |
161 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
162 | |
163 | fix0 = _mm_setzero_ps(); |
164 | fiy0 = _mm_setzero_ps(); |
165 | fiz0 = _mm_setzero_ps(); |
166 | |
167 | /* Load parameters for i particles */ |
168 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
169 | |
170 | /* Reset potential sums */ |
171 | vvdwsum = _mm_setzero_ps(); |
172 | |
173 | /* Start inner kernel loop */ |
174 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
175 | { |
176 | |
177 | /* Get j neighbor index, and coordinate index */ |
178 | jnrA = jjnr[jidx]; |
179 | jnrB = jjnr[jidx+1]; |
180 | jnrC = jjnr[jidx+2]; |
181 | jnrD = jjnr[jidx+3]; |
182 | j_coord_offsetA = DIM3*jnrA; |
183 | j_coord_offsetB = DIM3*jnrB; |
184 | j_coord_offsetC = DIM3*jnrC; |
185 | j_coord_offsetD = DIM3*jnrD; |
186 | |
187 | /* load j atom coordinates */ |
188 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
189 | x+j_coord_offsetC,x+j_coord_offsetD, |
190 | &jx0,&jy0,&jz0); |
191 | |
192 | /* Calculate displacement vector */ |
193 | dx00 = _mm_sub_ps(ix0,jx0); |
194 | dy00 = _mm_sub_ps(iy0,jy0); |
195 | dz00 = _mm_sub_ps(iz0,jz0); |
196 | |
197 | /* Calculate squared distance and things based on it */ |
198 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
199 | |
200 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
201 | |
202 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
203 | |
204 | /* Load parameters for j particles */ |
205 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
206 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
207 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
208 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
209 | |
210 | /************************** |
211 | * CALCULATE INTERACTIONS * |
212 | **************************/ |
213 | |
214 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
215 | { |
216 | |
217 | r00 = _mm_mul_ps(rsq00,rinv00); |
218 | |
219 | /* Compute parameters for interactions between i and j atoms */ |
220 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
221 | vdwparam+vdwioffset0+vdwjidx0B, |
222 | vdwparam+vdwioffset0+vdwjidx0C, |
223 | vdwparam+vdwioffset0+vdwjidx0D, |
224 | &c6_00,&c12_00); |
225 | |
226 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
227 | vdwgridparam+vdwioffset0+vdwjidx0B, |
228 | vdwgridparam+vdwioffset0+vdwjidx0C, |
229 | vdwgridparam+vdwioffset0+vdwjidx0D); |
230 | |
231 | /* Analytical LJ-PME */ |
232 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
233 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
234 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
235 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
236 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
237 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
238 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
239 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
240 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
241 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth), |
242 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth)); |
243 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
244 | 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); |
245 | |
246 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
247 | |
248 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
249 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
250 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
251 | |
252 | fscal = fvdw; |
253 | |
254 | fscal = _mm_and_ps(fscal,cutoff_mask); |
255 | |
256 | /* Calculate temporary vectorial force */ |
257 | tx = _mm_mul_ps(fscal,dx00); |
258 | ty = _mm_mul_ps(fscal,dy00); |
259 | tz = _mm_mul_ps(fscal,dz00); |
260 | |
261 | /* Update vectorial force */ |
262 | fix0 = _mm_add_ps(fix0,tx); |
263 | fiy0 = _mm_add_ps(fiy0,ty); |
264 | fiz0 = _mm_add_ps(fiz0,tz); |
265 | |
266 | fjptrA = f+j_coord_offsetA; |
267 | fjptrB = f+j_coord_offsetB; |
268 | fjptrC = f+j_coord_offsetC; |
269 | fjptrD = f+j_coord_offsetD; |
270 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
271 | |
272 | } |
273 | |
274 | /* Inner loop uses 62 flops */ |
275 | } |
276 | |
277 | if(jidx<j_index_end) |
278 | { |
279 | |
280 | /* Get j neighbor index, and coordinate index */ |
281 | jnrlistA = jjnr[jidx]; |
282 | jnrlistB = jjnr[jidx+1]; |
283 | jnrlistC = jjnr[jidx+2]; |
284 | jnrlistD = jjnr[jidx+3]; |
285 | /* Sign of each element will be negative for non-real atoms. |
286 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
287 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
288 | */ |
289 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
290 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
291 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
292 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
293 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
294 | j_coord_offsetA = DIM3*jnrA; |
295 | j_coord_offsetB = DIM3*jnrB; |
296 | j_coord_offsetC = DIM3*jnrC; |
297 | j_coord_offsetD = DIM3*jnrD; |
298 | |
299 | /* load j atom coordinates */ |
300 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
301 | x+j_coord_offsetC,x+j_coord_offsetD, |
302 | &jx0,&jy0,&jz0); |
303 | |
304 | /* Calculate displacement vector */ |
305 | dx00 = _mm_sub_ps(ix0,jx0); |
306 | dy00 = _mm_sub_ps(iy0,jy0); |
307 | dz00 = _mm_sub_ps(iz0,jz0); |
308 | |
309 | /* Calculate squared distance and things based on it */ |
310 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
311 | |
312 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
313 | |
314 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
315 | |
316 | /* Load parameters for j particles */ |
317 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
318 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
319 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
320 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
321 | |
322 | /************************** |
323 | * CALCULATE INTERACTIONS * |
324 | **************************/ |
325 | |
326 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
327 | { |
328 | |
329 | r00 = _mm_mul_ps(rsq00,rinv00); |
330 | r00 = _mm_andnot_ps(dummy_mask,r00); |
331 | |
332 | /* Compute parameters for interactions between i and j atoms */ |
333 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
334 | vdwparam+vdwioffset0+vdwjidx0B, |
335 | vdwparam+vdwioffset0+vdwjidx0C, |
336 | vdwparam+vdwioffset0+vdwjidx0D, |
337 | &c6_00,&c12_00); |
338 | |
339 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
340 | vdwgridparam+vdwioffset0+vdwjidx0B, |
341 | vdwgridparam+vdwioffset0+vdwjidx0C, |
342 | vdwgridparam+vdwioffset0+vdwjidx0D); |
343 | |
344 | /* Analytical LJ-PME */ |
345 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
346 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
347 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
348 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
349 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
350 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
351 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
352 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
353 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
354 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth), |
355 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth)); |
356 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
357 | 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); |
358 | |
359 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
360 | |
361 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
362 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
363 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
364 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
365 | |
366 | fscal = fvdw; |
367 | |
368 | fscal = _mm_and_ps(fscal,cutoff_mask); |
369 | |
370 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
371 | |
372 | /* Calculate temporary vectorial force */ |
373 | tx = _mm_mul_ps(fscal,dx00); |
374 | ty = _mm_mul_ps(fscal,dy00); |
375 | tz = _mm_mul_ps(fscal,dz00); |
376 | |
377 | /* Update vectorial force */ |
378 | fix0 = _mm_add_ps(fix0,tx); |
379 | fiy0 = _mm_add_ps(fiy0,ty); |
380 | fiz0 = _mm_add_ps(fiz0,tz); |
381 | |
382 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
383 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
384 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
385 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
386 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
387 | |
388 | } |
389 | |
390 | /* Inner loop uses 63 flops */ |
391 | } |
392 | |
393 | /* End of innermost loop */ |
394 | |
395 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
396 | f+i_coord_offset,fshift+i_shift_offset); |
397 | |
398 | ggid = gid[iidx]; |
399 | /* Update potential energies */ |
400 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
401 | |
402 | /* Increment number of inner iterations */ |
403 | inneriter += j_index_end - j_index_start; |
404 | |
405 | /* Outer loop uses 7 flops */ |
406 | } |
407 | |
408 | /* Increment number of outer iterations */ |
409 | outeriter += nri; |
410 | |
411 | /* Update outer/inner flops */ |
412 | |
413 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*63)(nrnb)->n[eNR_NBKERNEL_VDW_VF] += outeriter*7 + inneriter* 63; |
414 | } |
415 | /* |
416 | * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_sse4_1_single |
417 | * Electrostatics interaction: None |
418 | * VdW interaction: LJEwald |
419 | * Geometry: Particle-Particle |
420 | * Calculate force/pot: Force |
421 | */ |
422 | void |
423 | nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_sse4_1_single |
424 | (t_nblist * gmx_restrict nlist, |
425 | rvec * gmx_restrict xx, |
426 | rvec * gmx_restrict ff, |
427 | t_forcerec * gmx_restrict fr, |
428 | t_mdatoms * gmx_restrict mdatoms, |
429 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
430 | t_nrnb * gmx_restrict nrnb) |
431 | { |
432 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
433 | * just 0 for non-waters. |
434 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
435 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
436 | */ |
437 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
438 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
439 | int jnrA,jnrB,jnrC,jnrD; |
440 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
441 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
442 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
443 | real rcutoff_scalar; |
444 | real *shiftvec,*fshift,*x,*f; |
445 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
446 | real scratch[4*DIM3]; |
447 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
448 | int vdwioffset0; |
449 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
450 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
451 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
452 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
453 | int nvdwtype; |
454 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
455 | int *vdwtype; |
456 | real *vdwparam; |
457 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
458 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
459 | __m128 c6grid_00; |
460 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
461 | real *vdwgridparam; |
462 | __m128 one_half = _mm_set1_ps(0.5); |
463 | __m128 minus_one = _mm_set1_ps(-1.0); |
464 | __m128 dummy_mask,cutoff_mask; |
465 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
466 | __m128 one = _mm_set1_ps(1.0); |
467 | __m128 two = _mm_set1_ps(2.0); |
468 | x = xx[0]; |
469 | f = ff[0]; |
470 | |
471 | nri = nlist->nri; |
472 | iinr = nlist->iinr; |
473 | jindex = nlist->jindex; |
474 | jjnr = nlist->jjnr; |
475 | shiftidx = nlist->shift; |
476 | gid = nlist->gid; |
477 | shiftvec = fr->shift_vec[0]; |
478 | fshift = fr->fshift[0]; |
479 | nvdwtype = fr->ntype; |
480 | vdwparam = fr->nbfp; |
481 | vdwtype = mdatoms->typeA; |
482 | vdwgridparam = fr->ljpme_c6grid; |
483 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
484 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
485 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
486 | |
487 | rcutoff_scalar = fr->rvdw; |
488 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
489 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
490 | |
491 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
Value stored to 'sh_vdw_invrcut6' is never read | |
492 | rvdw = _mm_set1_ps(fr->rvdw); |
493 | |
494 | /* Avoid stupid compiler warnings */ |
495 | jnrA = jnrB = jnrC = jnrD = 0; |
496 | j_coord_offsetA = 0; |
497 | j_coord_offsetB = 0; |
498 | j_coord_offsetC = 0; |
499 | j_coord_offsetD = 0; |
500 | |
501 | outeriter = 0; |
502 | inneriter = 0; |
503 | |
504 | for(iidx=0;iidx<4*DIM3;iidx++) |
505 | { |
506 | scratch[iidx] = 0.0; |
507 | } |
508 | |
509 | /* Start outer loop over neighborlists */ |
510 | for(iidx=0; iidx<nri; iidx++) |
511 | { |
512 | /* Load shift vector for this list */ |
513 | i_shift_offset = DIM3*shiftidx[iidx]; |
514 | |
515 | /* Load limits for loop over neighbors */ |
516 | j_index_start = jindex[iidx]; |
517 | j_index_end = jindex[iidx+1]; |
518 | |
519 | /* Get outer coordinate index */ |
520 | inr = iinr[iidx]; |
521 | i_coord_offset = DIM3*inr; |
522 | |
523 | /* Load i particle coords and add shift vector */ |
524 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
525 | |
526 | fix0 = _mm_setzero_ps(); |
527 | fiy0 = _mm_setzero_ps(); |
528 | fiz0 = _mm_setzero_ps(); |
529 | |
530 | /* Load parameters for i particles */ |
531 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
532 | |
533 | /* Start inner kernel loop */ |
534 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
535 | { |
536 | |
537 | /* Get j neighbor index, and coordinate index */ |
538 | jnrA = jjnr[jidx]; |
539 | jnrB = jjnr[jidx+1]; |
540 | jnrC = jjnr[jidx+2]; |
541 | jnrD = jjnr[jidx+3]; |
542 | j_coord_offsetA = DIM3*jnrA; |
543 | j_coord_offsetB = DIM3*jnrB; |
544 | j_coord_offsetC = DIM3*jnrC; |
545 | j_coord_offsetD = DIM3*jnrD; |
546 | |
547 | /* load j atom coordinates */ |
548 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
549 | x+j_coord_offsetC,x+j_coord_offsetD, |
550 | &jx0,&jy0,&jz0); |
551 | |
552 | /* Calculate displacement vector */ |
553 | dx00 = _mm_sub_ps(ix0,jx0); |
554 | dy00 = _mm_sub_ps(iy0,jy0); |
555 | dz00 = _mm_sub_ps(iz0,jz0); |
556 | |
557 | /* Calculate squared distance and things based on it */ |
558 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
559 | |
560 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
561 | |
562 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
563 | |
564 | /* Load parameters for j particles */ |
565 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
566 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
567 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
568 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
569 | |
570 | /************************** |
571 | * CALCULATE INTERACTIONS * |
572 | **************************/ |
573 | |
574 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
575 | { |
576 | |
577 | r00 = _mm_mul_ps(rsq00,rinv00); |
578 | |
579 | /* Compute parameters for interactions between i and j atoms */ |
580 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
581 | vdwparam+vdwioffset0+vdwjidx0B, |
582 | vdwparam+vdwioffset0+vdwjidx0C, |
583 | vdwparam+vdwioffset0+vdwjidx0D, |
584 | &c6_00,&c12_00); |
585 | |
586 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
587 | vdwgridparam+vdwioffset0+vdwjidx0B, |
588 | vdwgridparam+vdwioffset0+vdwjidx0C, |
589 | vdwgridparam+vdwioffset0+vdwjidx0D); |
590 | |
591 | /* Analytical LJ-PME */ |
592 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
593 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
594 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
595 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
596 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
597 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
598 | /* f6A = 6 * C6grid * (1 - poly) */ |
599 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
600 | /* f6B = C6grid * exponent * beta^6 */ |
601 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
602 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
603 | 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); |
604 | |
605 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
606 | |
607 | fscal = fvdw; |
608 | |
609 | fscal = _mm_and_ps(fscal,cutoff_mask); |
610 | |
611 | /* Calculate temporary vectorial force */ |
612 | tx = _mm_mul_ps(fscal,dx00); |
613 | ty = _mm_mul_ps(fscal,dy00); |
614 | tz = _mm_mul_ps(fscal,dz00); |
615 | |
616 | /* Update vectorial force */ |
617 | fix0 = _mm_add_ps(fix0,tx); |
618 | fiy0 = _mm_add_ps(fiy0,ty); |
619 | fiz0 = _mm_add_ps(fiz0,tz); |
620 | |
621 | fjptrA = f+j_coord_offsetA; |
622 | fjptrB = f+j_coord_offsetB; |
623 | fjptrC = f+j_coord_offsetC; |
624 | fjptrD = f+j_coord_offsetD; |
625 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
626 | |
627 | } |
628 | |
629 | /* Inner loop uses 49 flops */ |
630 | } |
631 | |
632 | if(jidx<j_index_end) |
633 | { |
634 | |
635 | /* Get j neighbor index, and coordinate index */ |
636 | jnrlistA = jjnr[jidx]; |
637 | jnrlistB = jjnr[jidx+1]; |
638 | jnrlistC = jjnr[jidx+2]; |
639 | jnrlistD = jjnr[jidx+3]; |
640 | /* Sign of each element will be negative for non-real atoms. |
641 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
642 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
643 | */ |
644 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
645 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
646 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
647 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
648 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
649 | j_coord_offsetA = DIM3*jnrA; |
650 | j_coord_offsetB = DIM3*jnrB; |
651 | j_coord_offsetC = DIM3*jnrC; |
652 | j_coord_offsetD = DIM3*jnrD; |
653 | |
654 | /* load j atom coordinates */ |
655 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
656 | x+j_coord_offsetC,x+j_coord_offsetD, |
657 | &jx0,&jy0,&jz0); |
658 | |
659 | /* Calculate displacement vector */ |
660 | dx00 = _mm_sub_ps(ix0,jx0); |
661 | dy00 = _mm_sub_ps(iy0,jy0); |
662 | dz00 = _mm_sub_ps(iz0,jz0); |
663 | |
664 | /* Calculate squared distance and things based on it */ |
665 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
666 | |
667 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
668 | |
669 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
670 | |
671 | /* Load parameters for j particles */ |
672 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
673 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
674 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
675 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
676 | |
677 | /************************** |
678 | * CALCULATE INTERACTIONS * |
679 | **************************/ |
680 | |
681 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
682 | { |
683 | |
684 | r00 = _mm_mul_ps(rsq00,rinv00); |
685 | r00 = _mm_andnot_ps(dummy_mask,r00); |
686 | |
687 | /* Compute parameters for interactions between i and j atoms */ |
688 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
689 | vdwparam+vdwioffset0+vdwjidx0B, |
690 | vdwparam+vdwioffset0+vdwjidx0C, |
691 | vdwparam+vdwioffset0+vdwjidx0D, |
692 | &c6_00,&c12_00); |
693 | |
694 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
695 | vdwgridparam+vdwioffset0+vdwjidx0B, |
696 | vdwgridparam+vdwioffset0+vdwjidx0C, |
697 | vdwgridparam+vdwioffset0+vdwjidx0D); |
698 | |
699 | /* Analytical LJ-PME */ |
700 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
701 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
702 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
703 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
704 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
705 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
706 | /* f6A = 6 * C6grid * (1 - poly) */ |
707 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
708 | /* f6B = C6grid * exponent * beta^6 */ |
709 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
710 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
711 | 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); |
712 | |
713 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
714 | |
715 | fscal = fvdw; |
716 | |
717 | fscal = _mm_and_ps(fscal,cutoff_mask); |
718 | |
719 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
720 | |
721 | /* Calculate temporary vectorial force */ |
722 | tx = _mm_mul_ps(fscal,dx00); |
723 | ty = _mm_mul_ps(fscal,dy00); |
724 | tz = _mm_mul_ps(fscal,dz00); |
725 | |
726 | /* Update vectorial force */ |
727 | fix0 = _mm_add_ps(fix0,tx); |
728 | fiy0 = _mm_add_ps(fiy0,ty); |
729 | fiz0 = _mm_add_ps(fiz0,tz); |
730 | |
731 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
732 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
733 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
734 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
735 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
736 | |
737 | } |
738 | |
739 | /* Inner loop uses 50 flops */ |
740 | } |
741 | |
742 | /* End of innermost loop */ |
743 | |
744 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
745 | f+i_coord_offset,fshift+i_shift_offset); |
746 | |
747 | /* Increment number of inner iterations */ |
748 | inneriter += j_index_end - j_index_start; |
749 | |
750 | /* Outer loop uses 6 flops */ |
751 | } |
752 | |
753 | /* Increment number of outer iterations */ |
754 | outeriter += nri; |
755 | |
756 | /* Update outer/inner flops */ |
757 | |
758 | inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*50)(nrnb)->n[eNR_NBKERNEL_VDW_F] += outeriter*6 + inneriter*50; |
759 | } |