File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_sse4_1_single.c |
Location: | line 456, column 22 |
Description: | Value stored to 'signbit' during its initialization 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 | * |
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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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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_ElecRFCut_VdwLJSh_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRFCut_VdwLJSh_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 dummy_mask,cutoff_mask; |
99 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
100 | __m128 one = _mm_set1_ps(1.0); |
101 | __m128 two = _mm_set1_ps(2.0); |
102 | x = xx[0]; |
103 | f = ff[0]; |
104 | |
105 | nri = nlist->nri; |
106 | iinr = nlist->iinr; |
107 | jindex = nlist->jindex; |
108 | jjnr = nlist->jjnr; |
109 | shiftidx = nlist->shift; |
110 | gid = nlist->gid; |
111 | shiftvec = fr->shift_vec[0]; |
112 | fshift = fr->fshift[0]; |
113 | facel = _mm_set1_ps(fr->epsfac); |
114 | charge = mdatoms->chargeA; |
115 | krf = _mm_set1_ps(fr->ic->k_rf); |
116 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
117 | crf = _mm_set1_ps(fr->ic->c_rf); |
118 | nvdwtype = fr->ntype; |
119 | vdwparam = fr->nbfp; |
120 | vdwtype = mdatoms->typeA; |
121 | |
122 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
123 | rcutoff_scalar = fr->rcoulomb; |
124 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
125 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
126 | |
127 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
128 | rvdw = _mm_set1_ps(fr->rvdw); |
129 | |
130 | /* Avoid stupid compiler warnings */ |
131 | jnrA = jnrB = jnrC = jnrD = 0; |
132 | j_coord_offsetA = 0; |
133 | j_coord_offsetB = 0; |
134 | j_coord_offsetC = 0; |
135 | j_coord_offsetD = 0; |
136 | |
137 | outeriter = 0; |
138 | inneriter = 0; |
139 | |
140 | for(iidx=0;iidx<4*DIM3;iidx++) |
141 | { |
142 | scratch[iidx] = 0.0; |
143 | } |
144 | |
145 | /* Start outer loop over neighborlists */ |
146 | for(iidx=0; iidx<nri; iidx++) |
147 | { |
148 | /* Load shift vector for this list */ |
149 | i_shift_offset = DIM3*shiftidx[iidx]; |
150 | |
151 | /* Load limits for loop over neighbors */ |
152 | j_index_start = jindex[iidx]; |
153 | j_index_end = jindex[iidx+1]; |
154 | |
155 | /* Get outer coordinate index */ |
156 | inr = iinr[iidx]; |
157 | i_coord_offset = DIM3*inr; |
158 | |
159 | /* Load i particle coords and add shift vector */ |
160 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
161 | |
162 | fix0 = _mm_setzero_ps(); |
163 | fiy0 = _mm_setzero_ps(); |
164 | fiz0 = _mm_setzero_ps(); |
165 | |
166 | /* Load parameters for i particles */ |
167 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
168 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
169 | |
170 | /* Reset potential sums */ |
171 | velecsum = _mm_setzero_ps(); |
172 | vvdwsum = _mm_setzero_ps(); |
173 | |
174 | /* Start inner kernel loop */ |
175 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
176 | { |
177 | |
178 | /* Get j neighbor index, and coordinate index */ |
179 | jnrA = jjnr[jidx]; |
180 | jnrB = jjnr[jidx+1]; |
181 | jnrC = jjnr[jidx+2]; |
182 | jnrD = jjnr[jidx+3]; |
183 | j_coord_offsetA = DIM3*jnrA; |
184 | j_coord_offsetB = DIM3*jnrB; |
185 | j_coord_offsetC = DIM3*jnrC; |
186 | j_coord_offsetD = DIM3*jnrD; |
187 | |
188 | /* load j atom coordinates */ |
189 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
190 | x+j_coord_offsetC,x+j_coord_offsetD, |
191 | &jx0,&jy0,&jz0); |
192 | |
193 | /* Calculate displacement vector */ |
194 | dx00 = _mm_sub_ps(ix0,jx0); |
195 | dy00 = _mm_sub_ps(iy0,jy0); |
196 | dz00 = _mm_sub_ps(iz0,jz0); |
197 | |
198 | /* Calculate squared distance and things based on it */ |
199 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
200 | |
201 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
202 | |
203 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
204 | |
205 | /* Load parameters for j particles */ |
206 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
207 | charge+jnrC+0,charge+jnrD+0); |
208 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
209 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
210 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
211 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
212 | |
213 | /************************** |
214 | * CALCULATE INTERACTIONS * |
215 | **************************/ |
216 | |
217 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
218 | { |
219 | |
220 | /* Compute parameters for interactions between i and j atoms */ |
221 | qq00 = _mm_mul_ps(iq0,jq0); |
222 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
223 | vdwparam+vdwioffset0+vdwjidx0B, |
224 | vdwparam+vdwioffset0+vdwjidx0C, |
225 | vdwparam+vdwioffset0+vdwjidx0D, |
226 | &c6_00,&c12_00); |
227 | |
228 | /* REACTION-FIELD ELECTROSTATICS */ |
229 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
230 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
231 | |
232 | /* LENNARD-JONES DISPERSION/REPULSION */ |
233 | |
234 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
235 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
236 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
237 | 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) , |
238 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
239 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
240 | |
241 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
242 | |
243 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
244 | velec = _mm_and_ps(velec,cutoff_mask); |
245 | velecsum = _mm_add_ps(velecsum,velec); |
246 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
247 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
248 | |
249 | fscal = _mm_add_ps(felec,fvdw); |
250 | |
251 | fscal = _mm_and_ps(fscal,cutoff_mask); |
252 | |
253 | /* Calculate temporary vectorial force */ |
254 | tx = _mm_mul_ps(fscal,dx00); |
255 | ty = _mm_mul_ps(fscal,dy00); |
256 | tz = _mm_mul_ps(fscal,dz00); |
257 | |
258 | /* Update vectorial force */ |
259 | fix0 = _mm_add_ps(fix0,tx); |
260 | fiy0 = _mm_add_ps(fiy0,ty); |
261 | fiz0 = _mm_add_ps(fiz0,tz); |
262 | |
263 | fjptrA = f+j_coord_offsetA; |
264 | fjptrB = f+j_coord_offsetB; |
265 | fjptrC = f+j_coord_offsetC; |
266 | fjptrD = f+j_coord_offsetD; |
267 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
268 | |
269 | } |
270 | |
271 | /* Inner loop uses 54 flops */ |
272 | } |
273 | |
274 | if(jidx<j_index_end) |
275 | { |
276 | |
277 | /* Get j neighbor index, and coordinate index */ |
278 | jnrlistA = jjnr[jidx]; |
279 | jnrlistB = jjnr[jidx+1]; |
280 | jnrlistC = jjnr[jidx+2]; |
281 | jnrlistD = jjnr[jidx+3]; |
282 | /* Sign of each element will be negative for non-real atoms. |
283 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
284 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
285 | */ |
286 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
287 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
288 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
289 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
290 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
291 | j_coord_offsetA = DIM3*jnrA; |
292 | j_coord_offsetB = DIM3*jnrB; |
293 | j_coord_offsetC = DIM3*jnrC; |
294 | j_coord_offsetD = DIM3*jnrD; |
295 | |
296 | /* load j atom coordinates */ |
297 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
298 | x+j_coord_offsetC,x+j_coord_offsetD, |
299 | &jx0,&jy0,&jz0); |
300 | |
301 | /* Calculate displacement vector */ |
302 | dx00 = _mm_sub_ps(ix0,jx0); |
303 | dy00 = _mm_sub_ps(iy0,jy0); |
304 | dz00 = _mm_sub_ps(iz0,jz0); |
305 | |
306 | /* Calculate squared distance and things based on it */ |
307 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
308 | |
309 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
310 | |
311 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
312 | |
313 | /* Load parameters for j particles */ |
314 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
315 | charge+jnrC+0,charge+jnrD+0); |
316 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
317 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
318 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
319 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
320 | |
321 | /************************** |
322 | * CALCULATE INTERACTIONS * |
323 | **************************/ |
324 | |
325 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
326 | { |
327 | |
328 | /* Compute parameters for interactions between i and j atoms */ |
329 | qq00 = _mm_mul_ps(iq0,jq0); |
330 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
331 | vdwparam+vdwioffset0+vdwjidx0B, |
332 | vdwparam+vdwioffset0+vdwjidx0C, |
333 | vdwparam+vdwioffset0+vdwjidx0D, |
334 | &c6_00,&c12_00); |
335 | |
336 | /* REACTION-FIELD ELECTROSTATICS */ |
337 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
338 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
339 | |
340 | /* LENNARD-JONES DISPERSION/REPULSION */ |
341 | |
342 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
343 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
344 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
345 | 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) , |
346 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
347 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
348 | |
349 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
350 | |
351 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
352 | velec = _mm_and_ps(velec,cutoff_mask); |
353 | velec = _mm_andnot_ps(dummy_mask,velec); |
354 | velecsum = _mm_add_ps(velecsum,velec); |
355 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
356 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
357 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
358 | |
359 | fscal = _mm_add_ps(felec,fvdw); |
360 | |
361 | fscal = _mm_and_ps(fscal,cutoff_mask); |
362 | |
363 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
364 | |
365 | /* Calculate temporary vectorial force */ |
366 | tx = _mm_mul_ps(fscal,dx00); |
367 | ty = _mm_mul_ps(fscal,dy00); |
368 | tz = _mm_mul_ps(fscal,dz00); |
369 | |
370 | /* Update vectorial force */ |
371 | fix0 = _mm_add_ps(fix0,tx); |
372 | fiy0 = _mm_add_ps(fiy0,ty); |
373 | fiz0 = _mm_add_ps(fiz0,tz); |
374 | |
375 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
376 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
377 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
378 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
379 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
380 | |
381 | } |
382 | |
383 | /* Inner loop uses 54 flops */ |
384 | } |
385 | |
386 | /* End of innermost loop */ |
387 | |
388 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
389 | f+i_coord_offset,fshift+i_shift_offset); |
390 | |
391 | ggid = gid[iidx]; |
392 | /* Update potential energies */ |
393 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
394 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
395 | |
396 | /* Increment number of inner iterations */ |
397 | inneriter += j_index_end - j_index_start; |
398 | |
399 | /* Outer loop uses 9 flops */ |
400 | } |
401 | |
402 | /* Increment number of outer iterations */ |
403 | outeriter += nri; |
404 | |
405 | /* Update outer/inner flops */ |
406 | |
407 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*9 + inneriter *54; |
408 | } |
409 | /* |
410 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_sse4_1_single |
411 | * Electrostatics interaction: ReactionField |
412 | * VdW interaction: LennardJones |
413 | * Geometry: Particle-Particle |
414 | * Calculate force/pot: Force |
415 | */ |
416 | void |
417 | nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_sse4_1_single |
418 | (t_nblist * gmx_restrict nlist, |
419 | rvec * gmx_restrict xx, |
420 | rvec * gmx_restrict ff, |
421 | t_forcerec * gmx_restrict fr, |
422 | t_mdatoms * gmx_restrict mdatoms, |
423 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
424 | t_nrnb * gmx_restrict nrnb) |
425 | { |
426 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
427 | * just 0 for non-waters. |
428 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
429 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
430 | */ |
431 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
432 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
433 | int jnrA,jnrB,jnrC,jnrD; |
434 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
435 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
436 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
437 | real rcutoff_scalar; |
438 | real *shiftvec,*fshift,*x,*f; |
439 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
440 | real scratch[4*DIM3]; |
441 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
442 | int vdwioffset0; |
443 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
444 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
445 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
446 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
447 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
448 | real *charge; |
449 | int nvdwtype; |
450 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
451 | int *vdwtype; |
452 | real *vdwparam; |
453 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
454 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
455 | __m128 dummy_mask,cutoff_mask; |
456 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
Value stored to 'signbit' during its initialization is never read | |
457 | __m128 one = _mm_set1_ps(1.0); |
458 | __m128 two = _mm_set1_ps(2.0); |
459 | x = xx[0]; |
460 | f = ff[0]; |
461 | |
462 | nri = nlist->nri; |
463 | iinr = nlist->iinr; |
464 | jindex = nlist->jindex; |
465 | jjnr = nlist->jjnr; |
466 | shiftidx = nlist->shift; |
467 | gid = nlist->gid; |
468 | shiftvec = fr->shift_vec[0]; |
469 | fshift = fr->fshift[0]; |
470 | facel = _mm_set1_ps(fr->epsfac); |
471 | charge = mdatoms->chargeA; |
472 | krf = _mm_set1_ps(fr->ic->k_rf); |
473 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
474 | crf = _mm_set1_ps(fr->ic->c_rf); |
475 | nvdwtype = fr->ntype; |
476 | vdwparam = fr->nbfp; |
477 | vdwtype = mdatoms->typeA; |
478 | |
479 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
480 | rcutoff_scalar = fr->rcoulomb; |
481 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
482 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
483 | |
484 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
485 | rvdw = _mm_set1_ps(fr->rvdw); |
486 | |
487 | /* Avoid stupid compiler warnings */ |
488 | jnrA = jnrB = jnrC = jnrD = 0; |
489 | j_coord_offsetA = 0; |
490 | j_coord_offsetB = 0; |
491 | j_coord_offsetC = 0; |
492 | j_coord_offsetD = 0; |
493 | |
494 | outeriter = 0; |
495 | inneriter = 0; |
496 | |
497 | for(iidx=0;iidx<4*DIM3;iidx++) |
498 | { |
499 | scratch[iidx] = 0.0; |
500 | } |
501 | |
502 | /* Start outer loop over neighborlists */ |
503 | for(iidx=0; iidx<nri; iidx++) |
504 | { |
505 | /* Load shift vector for this list */ |
506 | i_shift_offset = DIM3*shiftidx[iidx]; |
507 | |
508 | /* Load limits for loop over neighbors */ |
509 | j_index_start = jindex[iidx]; |
510 | j_index_end = jindex[iidx+1]; |
511 | |
512 | /* Get outer coordinate index */ |
513 | inr = iinr[iidx]; |
514 | i_coord_offset = DIM3*inr; |
515 | |
516 | /* Load i particle coords and add shift vector */ |
517 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
518 | |
519 | fix0 = _mm_setzero_ps(); |
520 | fiy0 = _mm_setzero_ps(); |
521 | fiz0 = _mm_setzero_ps(); |
522 | |
523 | /* Load parameters for i particles */ |
524 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
525 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
526 | |
527 | /* Start inner kernel loop */ |
528 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
529 | { |
530 | |
531 | /* Get j neighbor index, and coordinate index */ |
532 | jnrA = jjnr[jidx]; |
533 | jnrB = jjnr[jidx+1]; |
534 | jnrC = jjnr[jidx+2]; |
535 | jnrD = jjnr[jidx+3]; |
536 | j_coord_offsetA = DIM3*jnrA; |
537 | j_coord_offsetB = DIM3*jnrB; |
538 | j_coord_offsetC = DIM3*jnrC; |
539 | j_coord_offsetD = DIM3*jnrD; |
540 | |
541 | /* load j atom coordinates */ |
542 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
543 | x+j_coord_offsetC,x+j_coord_offsetD, |
544 | &jx0,&jy0,&jz0); |
545 | |
546 | /* Calculate displacement vector */ |
547 | dx00 = _mm_sub_ps(ix0,jx0); |
548 | dy00 = _mm_sub_ps(iy0,jy0); |
549 | dz00 = _mm_sub_ps(iz0,jz0); |
550 | |
551 | /* Calculate squared distance and things based on it */ |
552 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
553 | |
554 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
555 | |
556 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
557 | |
558 | /* Load parameters for j particles */ |
559 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
560 | charge+jnrC+0,charge+jnrD+0); |
561 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
562 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
563 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
564 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
565 | |
566 | /************************** |
567 | * CALCULATE INTERACTIONS * |
568 | **************************/ |
569 | |
570 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
571 | { |
572 | |
573 | /* Compute parameters for interactions between i and j atoms */ |
574 | qq00 = _mm_mul_ps(iq0,jq0); |
575 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
576 | vdwparam+vdwioffset0+vdwjidx0B, |
577 | vdwparam+vdwioffset0+vdwjidx0C, |
578 | vdwparam+vdwioffset0+vdwjidx0D, |
579 | &c6_00,&c12_00); |
580 | |
581 | /* REACTION-FIELD ELECTROSTATICS */ |
582 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
583 | |
584 | /* LENNARD-JONES DISPERSION/REPULSION */ |
585 | |
586 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
587 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
588 | |
589 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
590 | |
591 | fscal = _mm_add_ps(felec,fvdw); |
592 | |
593 | fscal = _mm_and_ps(fscal,cutoff_mask); |
594 | |
595 | /* Calculate temporary vectorial force */ |
596 | tx = _mm_mul_ps(fscal,dx00); |
597 | ty = _mm_mul_ps(fscal,dy00); |
598 | tz = _mm_mul_ps(fscal,dz00); |
599 | |
600 | /* Update vectorial force */ |
601 | fix0 = _mm_add_ps(fix0,tx); |
602 | fiy0 = _mm_add_ps(fiy0,ty); |
603 | fiz0 = _mm_add_ps(fiz0,tz); |
604 | |
605 | fjptrA = f+j_coord_offsetA; |
606 | fjptrB = f+j_coord_offsetB; |
607 | fjptrC = f+j_coord_offsetC; |
608 | fjptrD = f+j_coord_offsetD; |
609 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
610 | |
611 | } |
612 | |
613 | /* Inner loop uses 37 flops */ |
614 | } |
615 | |
616 | if(jidx<j_index_end) |
617 | { |
618 | |
619 | /* Get j neighbor index, and coordinate index */ |
620 | jnrlistA = jjnr[jidx]; |
621 | jnrlistB = jjnr[jidx+1]; |
622 | jnrlistC = jjnr[jidx+2]; |
623 | jnrlistD = jjnr[jidx+3]; |
624 | /* Sign of each element will be negative for non-real atoms. |
625 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
626 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
627 | */ |
628 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
629 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
630 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
631 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
632 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
633 | j_coord_offsetA = DIM3*jnrA; |
634 | j_coord_offsetB = DIM3*jnrB; |
635 | j_coord_offsetC = DIM3*jnrC; |
636 | j_coord_offsetD = DIM3*jnrD; |
637 | |
638 | /* load j atom coordinates */ |
639 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
640 | x+j_coord_offsetC,x+j_coord_offsetD, |
641 | &jx0,&jy0,&jz0); |
642 | |
643 | /* Calculate displacement vector */ |
644 | dx00 = _mm_sub_ps(ix0,jx0); |
645 | dy00 = _mm_sub_ps(iy0,jy0); |
646 | dz00 = _mm_sub_ps(iz0,jz0); |
647 | |
648 | /* Calculate squared distance and things based on it */ |
649 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
650 | |
651 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
652 | |
653 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
654 | |
655 | /* Load parameters for j particles */ |
656 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
657 | charge+jnrC+0,charge+jnrD+0); |
658 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
659 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
660 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
661 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
662 | |
663 | /************************** |
664 | * CALCULATE INTERACTIONS * |
665 | **************************/ |
666 | |
667 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
668 | { |
669 | |
670 | /* Compute parameters for interactions between i and j atoms */ |
671 | qq00 = _mm_mul_ps(iq0,jq0); |
672 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
673 | vdwparam+vdwioffset0+vdwjidx0B, |
674 | vdwparam+vdwioffset0+vdwjidx0C, |
675 | vdwparam+vdwioffset0+vdwjidx0D, |
676 | &c6_00,&c12_00); |
677 | |
678 | /* REACTION-FIELD ELECTROSTATICS */ |
679 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
680 | |
681 | /* LENNARD-JONES DISPERSION/REPULSION */ |
682 | |
683 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
684 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
685 | |
686 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
687 | |
688 | fscal = _mm_add_ps(felec,fvdw); |
689 | |
690 | fscal = _mm_and_ps(fscal,cutoff_mask); |
691 | |
692 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
693 | |
694 | /* Calculate temporary vectorial force */ |
695 | tx = _mm_mul_ps(fscal,dx00); |
696 | ty = _mm_mul_ps(fscal,dy00); |
697 | tz = _mm_mul_ps(fscal,dz00); |
698 | |
699 | /* Update vectorial force */ |
700 | fix0 = _mm_add_ps(fix0,tx); |
701 | fiy0 = _mm_add_ps(fiy0,ty); |
702 | fiz0 = _mm_add_ps(fiz0,tz); |
703 | |
704 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
705 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
706 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
707 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
708 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
709 | |
710 | } |
711 | |
712 | /* Inner loop uses 37 flops */ |
713 | } |
714 | |
715 | /* End of innermost loop */ |
716 | |
717 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
718 | f+i_coord_offset,fshift+i_shift_offset); |
719 | |
720 | /* Increment number of inner iterations */ |
721 | inneriter += j_index_end - j_index_start; |
722 | |
723 | /* Outer loop uses 7 flops */ |
724 | } |
725 | |
726 | /* Increment number of outer iterations */ |
727 | outeriter += nri; |
728 | |
729 | /* Update outer/inner flops */ |
730 | |
731 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*7 + inneriter *37; |
732 | } |