File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCoul_VdwLJ_GeomP1P1_sse4_1_single.c |
Location: | line 422, column 22 |
Description: | Value stored to 'one' 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 |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
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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_ElecCoul_VdwLJ_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Coulomb |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecCoul_VdwLJ_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 | nvdwtype = fr->ntype; |
116 | vdwparam = fr->nbfp; |
117 | vdwtype = mdatoms->typeA; |
118 | |
119 | /* Avoid stupid compiler warnings */ |
120 | jnrA = jnrB = jnrC = jnrD = 0; |
121 | j_coord_offsetA = 0; |
122 | j_coord_offsetB = 0; |
123 | j_coord_offsetC = 0; |
124 | j_coord_offsetD = 0; |
125 | |
126 | outeriter = 0; |
127 | inneriter = 0; |
128 | |
129 | for(iidx=0;iidx<4*DIM3;iidx++) |
130 | { |
131 | scratch[iidx] = 0.0; |
132 | } |
133 | |
134 | /* Start outer loop over neighborlists */ |
135 | for(iidx=0; iidx<nri; iidx++) |
136 | { |
137 | /* Load shift vector for this list */ |
138 | i_shift_offset = DIM3*shiftidx[iidx]; |
139 | |
140 | /* Load limits for loop over neighbors */ |
141 | j_index_start = jindex[iidx]; |
142 | j_index_end = jindex[iidx+1]; |
143 | |
144 | /* Get outer coordinate index */ |
145 | inr = iinr[iidx]; |
146 | i_coord_offset = DIM3*inr; |
147 | |
148 | /* Load i particle coords and add shift vector */ |
149 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
150 | |
151 | fix0 = _mm_setzero_ps(); |
152 | fiy0 = _mm_setzero_ps(); |
153 | fiz0 = _mm_setzero_ps(); |
154 | |
155 | /* Load parameters for i particles */ |
156 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
157 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
158 | |
159 | /* Reset potential sums */ |
160 | velecsum = _mm_setzero_ps(); |
161 | vvdwsum = _mm_setzero_ps(); |
162 | |
163 | /* Start inner kernel loop */ |
164 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
165 | { |
166 | |
167 | /* Get j neighbor index, and coordinate index */ |
168 | jnrA = jjnr[jidx]; |
169 | jnrB = jjnr[jidx+1]; |
170 | jnrC = jjnr[jidx+2]; |
171 | jnrD = jjnr[jidx+3]; |
172 | j_coord_offsetA = DIM3*jnrA; |
173 | j_coord_offsetB = DIM3*jnrB; |
174 | j_coord_offsetC = DIM3*jnrC; |
175 | j_coord_offsetD = DIM3*jnrD; |
176 | |
177 | /* load j atom coordinates */ |
178 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
179 | x+j_coord_offsetC,x+j_coord_offsetD, |
180 | &jx0,&jy0,&jz0); |
181 | |
182 | /* Calculate displacement vector */ |
183 | dx00 = _mm_sub_ps(ix0,jx0); |
184 | dy00 = _mm_sub_ps(iy0,jy0); |
185 | dz00 = _mm_sub_ps(iz0,jz0); |
186 | |
187 | /* Calculate squared distance and things based on it */ |
188 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
189 | |
190 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
191 | |
192 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
193 | |
194 | /* Load parameters for j particles */ |
195 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
196 | charge+jnrC+0,charge+jnrD+0); |
197 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
198 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
199 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
200 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
201 | |
202 | /************************** |
203 | * CALCULATE INTERACTIONS * |
204 | **************************/ |
205 | |
206 | /* Compute parameters for interactions between i and j atoms */ |
207 | qq00 = _mm_mul_ps(iq0,jq0); |
208 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
209 | vdwparam+vdwioffset0+vdwjidx0B, |
210 | vdwparam+vdwioffset0+vdwjidx0C, |
211 | vdwparam+vdwioffset0+vdwjidx0D, |
212 | &c6_00,&c12_00); |
213 | |
214 | /* COULOMB ELECTROSTATICS */ |
215 | velec = _mm_mul_ps(qq00,rinv00); |
216 | felec = _mm_mul_ps(velec,rinvsq00); |
217 | |
218 | /* LENNARD-JONES DISPERSION/REPULSION */ |
219 | |
220 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
221 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
222 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
223 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
224 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
225 | |
226 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
227 | velecsum = _mm_add_ps(velecsum,velec); |
228 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
229 | |
230 | fscal = _mm_add_ps(felec,fvdw); |
231 | |
232 | /* Calculate temporary vectorial force */ |
233 | tx = _mm_mul_ps(fscal,dx00); |
234 | ty = _mm_mul_ps(fscal,dy00); |
235 | tz = _mm_mul_ps(fscal,dz00); |
236 | |
237 | /* Update vectorial force */ |
238 | fix0 = _mm_add_ps(fix0,tx); |
239 | fiy0 = _mm_add_ps(fiy0,ty); |
240 | fiz0 = _mm_add_ps(fiz0,tz); |
241 | |
242 | fjptrA = f+j_coord_offsetA; |
243 | fjptrB = f+j_coord_offsetB; |
244 | fjptrC = f+j_coord_offsetC; |
245 | fjptrD = f+j_coord_offsetD; |
246 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
247 | |
248 | /* Inner loop uses 40 flops */ |
249 | } |
250 | |
251 | if(jidx<j_index_end) |
252 | { |
253 | |
254 | /* Get j neighbor index, and coordinate index */ |
255 | jnrlistA = jjnr[jidx]; |
256 | jnrlistB = jjnr[jidx+1]; |
257 | jnrlistC = jjnr[jidx+2]; |
258 | jnrlistD = jjnr[jidx+3]; |
259 | /* Sign of each element will be negative for non-real atoms. |
260 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
261 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
262 | */ |
263 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
264 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
265 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
266 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
267 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
268 | j_coord_offsetA = DIM3*jnrA; |
269 | j_coord_offsetB = DIM3*jnrB; |
270 | j_coord_offsetC = DIM3*jnrC; |
271 | j_coord_offsetD = DIM3*jnrD; |
272 | |
273 | /* load j atom coordinates */ |
274 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
275 | x+j_coord_offsetC,x+j_coord_offsetD, |
276 | &jx0,&jy0,&jz0); |
277 | |
278 | /* Calculate displacement vector */ |
279 | dx00 = _mm_sub_ps(ix0,jx0); |
280 | dy00 = _mm_sub_ps(iy0,jy0); |
281 | dz00 = _mm_sub_ps(iz0,jz0); |
282 | |
283 | /* Calculate squared distance and things based on it */ |
284 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
285 | |
286 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
287 | |
288 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
289 | |
290 | /* Load parameters for j particles */ |
291 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
292 | charge+jnrC+0,charge+jnrD+0); |
293 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
294 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
295 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
296 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
297 | |
298 | /************************** |
299 | * CALCULATE INTERACTIONS * |
300 | **************************/ |
301 | |
302 | /* Compute parameters for interactions between i and j atoms */ |
303 | qq00 = _mm_mul_ps(iq0,jq0); |
304 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
305 | vdwparam+vdwioffset0+vdwjidx0B, |
306 | vdwparam+vdwioffset0+vdwjidx0C, |
307 | vdwparam+vdwioffset0+vdwjidx0D, |
308 | &c6_00,&c12_00); |
309 | |
310 | /* COULOMB ELECTROSTATICS */ |
311 | velec = _mm_mul_ps(qq00,rinv00); |
312 | felec = _mm_mul_ps(velec,rinvsq00); |
313 | |
314 | /* LENNARD-JONES DISPERSION/REPULSION */ |
315 | |
316 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
317 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
318 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
319 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
320 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
321 | |
322 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
323 | velec = _mm_andnot_ps(dummy_mask,velec); |
324 | velecsum = _mm_add_ps(velecsum,velec); |
325 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
326 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
327 | |
328 | fscal = _mm_add_ps(felec,fvdw); |
329 | |
330 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
331 | |
332 | /* Calculate temporary vectorial force */ |
333 | tx = _mm_mul_ps(fscal,dx00); |
334 | ty = _mm_mul_ps(fscal,dy00); |
335 | tz = _mm_mul_ps(fscal,dz00); |
336 | |
337 | /* Update vectorial force */ |
338 | fix0 = _mm_add_ps(fix0,tx); |
339 | fiy0 = _mm_add_ps(fiy0,ty); |
340 | fiz0 = _mm_add_ps(fiz0,tz); |
341 | |
342 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
343 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
344 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
345 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
346 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
347 | |
348 | /* Inner loop uses 40 flops */ |
349 | } |
350 | |
351 | /* End of innermost loop */ |
352 | |
353 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
354 | f+i_coord_offset,fshift+i_shift_offset); |
355 | |
356 | ggid = gid[iidx]; |
357 | /* Update potential energies */ |
358 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
359 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
360 | |
361 | /* Increment number of inner iterations */ |
362 | inneriter += j_index_end - j_index_start; |
363 | |
364 | /* Outer loop uses 9 flops */ |
365 | } |
366 | |
367 | /* Increment number of outer iterations */ |
368 | outeriter += nri; |
369 | |
370 | /* Update outer/inner flops */ |
371 | |
372 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*40)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*9 + inneriter *40; |
373 | } |
374 | /* |
375 | * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sse4_1_single |
376 | * Electrostatics interaction: Coulomb |
377 | * VdW interaction: LennardJones |
378 | * Geometry: Particle-Particle |
379 | * Calculate force/pot: Force |
380 | */ |
381 | void |
382 | nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sse4_1_single |
383 | (t_nblist * gmx_restrict nlist, |
384 | rvec * gmx_restrict xx, |
385 | rvec * gmx_restrict ff, |
386 | t_forcerec * gmx_restrict fr, |
387 | t_mdatoms * gmx_restrict mdatoms, |
388 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
389 | t_nrnb * gmx_restrict nrnb) |
390 | { |
391 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
392 | * just 0 for non-waters. |
393 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
394 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
395 | */ |
396 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
397 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
398 | int jnrA,jnrB,jnrC,jnrD; |
399 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
400 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
401 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
402 | real rcutoff_scalar; |
403 | real *shiftvec,*fshift,*x,*f; |
404 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
405 | real scratch[4*DIM3]; |
406 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
407 | int vdwioffset0; |
408 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
409 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
410 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
411 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
412 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
413 | real *charge; |
414 | int nvdwtype; |
415 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
416 | int *vdwtype; |
417 | real *vdwparam; |
418 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
419 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
420 | __m128 dummy_mask,cutoff_mask; |
421 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
422 | __m128 one = _mm_set1_ps(1.0); |
Value stored to 'one' during its initialization is never read | |
423 | __m128 two = _mm_set1_ps(2.0); |
424 | x = xx[0]; |
425 | f = ff[0]; |
426 | |
427 | nri = nlist->nri; |
428 | iinr = nlist->iinr; |
429 | jindex = nlist->jindex; |
430 | jjnr = nlist->jjnr; |
431 | shiftidx = nlist->shift; |
432 | gid = nlist->gid; |
433 | shiftvec = fr->shift_vec[0]; |
434 | fshift = fr->fshift[0]; |
435 | facel = _mm_set1_ps(fr->epsfac); |
436 | charge = mdatoms->chargeA; |
437 | nvdwtype = fr->ntype; |
438 | vdwparam = fr->nbfp; |
439 | vdwtype = mdatoms->typeA; |
440 | |
441 | /* Avoid stupid compiler warnings */ |
442 | jnrA = jnrB = jnrC = jnrD = 0; |
443 | j_coord_offsetA = 0; |
444 | j_coord_offsetB = 0; |
445 | j_coord_offsetC = 0; |
446 | j_coord_offsetD = 0; |
447 | |
448 | outeriter = 0; |
449 | inneriter = 0; |
450 | |
451 | for(iidx=0;iidx<4*DIM3;iidx++) |
452 | { |
453 | scratch[iidx] = 0.0; |
454 | } |
455 | |
456 | /* Start outer loop over neighborlists */ |
457 | for(iidx=0; iidx<nri; iidx++) |
458 | { |
459 | /* Load shift vector for this list */ |
460 | i_shift_offset = DIM3*shiftidx[iidx]; |
461 | |
462 | /* Load limits for loop over neighbors */ |
463 | j_index_start = jindex[iidx]; |
464 | j_index_end = jindex[iidx+1]; |
465 | |
466 | /* Get outer coordinate index */ |
467 | inr = iinr[iidx]; |
468 | i_coord_offset = DIM3*inr; |
469 | |
470 | /* Load i particle coords and add shift vector */ |
471 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
472 | |
473 | fix0 = _mm_setzero_ps(); |
474 | fiy0 = _mm_setzero_ps(); |
475 | fiz0 = _mm_setzero_ps(); |
476 | |
477 | /* Load parameters for i particles */ |
478 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
479 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
480 | |
481 | /* Start inner kernel loop */ |
482 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
483 | { |
484 | |
485 | /* Get j neighbor index, and coordinate index */ |
486 | jnrA = jjnr[jidx]; |
487 | jnrB = jjnr[jidx+1]; |
488 | jnrC = jjnr[jidx+2]; |
489 | jnrD = jjnr[jidx+3]; |
490 | j_coord_offsetA = DIM3*jnrA; |
491 | j_coord_offsetB = DIM3*jnrB; |
492 | j_coord_offsetC = DIM3*jnrC; |
493 | j_coord_offsetD = DIM3*jnrD; |
494 | |
495 | /* load j atom coordinates */ |
496 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
497 | x+j_coord_offsetC,x+j_coord_offsetD, |
498 | &jx0,&jy0,&jz0); |
499 | |
500 | /* Calculate displacement vector */ |
501 | dx00 = _mm_sub_ps(ix0,jx0); |
502 | dy00 = _mm_sub_ps(iy0,jy0); |
503 | dz00 = _mm_sub_ps(iz0,jz0); |
504 | |
505 | /* Calculate squared distance and things based on it */ |
506 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
507 | |
508 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
509 | |
510 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
511 | |
512 | /* Load parameters for j particles */ |
513 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
514 | charge+jnrC+0,charge+jnrD+0); |
515 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
516 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
517 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
518 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
519 | |
520 | /************************** |
521 | * CALCULATE INTERACTIONS * |
522 | **************************/ |
523 | |
524 | /* Compute parameters for interactions between i and j atoms */ |
525 | qq00 = _mm_mul_ps(iq0,jq0); |
526 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
527 | vdwparam+vdwioffset0+vdwjidx0B, |
528 | vdwparam+vdwioffset0+vdwjidx0C, |
529 | vdwparam+vdwioffset0+vdwjidx0D, |
530 | &c6_00,&c12_00); |
531 | |
532 | /* COULOMB ELECTROSTATICS */ |
533 | velec = _mm_mul_ps(qq00,rinv00); |
534 | felec = _mm_mul_ps(velec,rinvsq00); |
535 | |
536 | /* LENNARD-JONES DISPERSION/REPULSION */ |
537 | |
538 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
539 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
540 | |
541 | fscal = _mm_add_ps(felec,fvdw); |
542 | |
543 | /* Calculate temporary vectorial force */ |
544 | tx = _mm_mul_ps(fscal,dx00); |
545 | ty = _mm_mul_ps(fscal,dy00); |
546 | tz = _mm_mul_ps(fscal,dz00); |
547 | |
548 | /* Update vectorial force */ |
549 | fix0 = _mm_add_ps(fix0,tx); |
550 | fiy0 = _mm_add_ps(fiy0,ty); |
551 | fiz0 = _mm_add_ps(fiz0,tz); |
552 | |
553 | fjptrA = f+j_coord_offsetA; |
554 | fjptrB = f+j_coord_offsetB; |
555 | fjptrC = f+j_coord_offsetC; |
556 | fjptrD = f+j_coord_offsetD; |
557 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
558 | |
559 | /* Inner loop uses 34 flops */ |
560 | } |
561 | |
562 | if(jidx<j_index_end) |
563 | { |
564 | |
565 | /* Get j neighbor index, and coordinate index */ |
566 | jnrlistA = jjnr[jidx]; |
567 | jnrlistB = jjnr[jidx+1]; |
568 | jnrlistC = jjnr[jidx+2]; |
569 | jnrlistD = jjnr[jidx+3]; |
570 | /* Sign of each element will be negative for non-real atoms. |
571 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
572 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
573 | */ |
574 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
575 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
576 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
577 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
578 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
579 | j_coord_offsetA = DIM3*jnrA; |
580 | j_coord_offsetB = DIM3*jnrB; |
581 | j_coord_offsetC = DIM3*jnrC; |
582 | j_coord_offsetD = DIM3*jnrD; |
583 | |
584 | /* load j atom coordinates */ |
585 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
586 | x+j_coord_offsetC,x+j_coord_offsetD, |
587 | &jx0,&jy0,&jz0); |
588 | |
589 | /* Calculate displacement vector */ |
590 | dx00 = _mm_sub_ps(ix0,jx0); |
591 | dy00 = _mm_sub_ps(iy0,jy0); |
592 | dz00 = _mm_sub_ps(iz0,jz0); |
593 | |
594 | /* Calculate squared distance and things based on it */ |
595 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
596 | |
597 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
598 | |
599 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
600 | |
601 | /* Load parameters for j particles */ |
602 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
603 | charge+jnrC+0,charge+jnrD+0); |
604 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
605 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
606 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
607 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
608 | |
609 | /************************** |
610 | * CALCULATE INTERACTIONS * |
611 | **************************/ |
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 | /* COULOMB ELECTROSTATICS */ |
622 | velec = _mm_mul_ps(qq00,rinv00); |
623 | felec = _mm_mul_ps(velec,rinvsq00); |
624 | |
625 | /* LENNARD-JONES DISPERSION/REPULSION */ |
626 | |
627 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
628 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
629 | |
630 | fscal = _mm_add_ps(felec,fvdw); |
631 | |
632 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
633 | |
634 | /* Calculate temporary vectorial force */ |
635 | tx = _mm_mul_ps(fscal,dx00); |
636 | ty = _mm_mul_ps(fscal,dy00); |
637 | tz = _mm_mul_ps(fscal,dz00); |
638 | |
639 | /* Update vectorial force */ |
640 | fix0 = _mm_add_ps(fix0,tx); |
641 | fiy0 = _mm_add_ps(fiy0,ty); |
642 | fiz0 = _mm_add_ps(fiz0,tz); |
643 | |
644 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
645 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
646 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
647 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
648 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
649 | |
650 | /* Inner loop uses 34 flops */ |
651 | } |
652 | |
653 | /* End of innermost loop */ |
654 | |
655 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
656 | f+i_coord_offset,fshift+i_shift_offset); |
657 | |
658 | /* Increment number of inner iterations */ |
659 | inneriter += j_index_end - j_index_start; |
660 | |
661 | /* Outer loop uses 7 flops */ |
662 | } |
663 | |
664 | /* Increment number of outer iterations */ |
665 | outeriter += nri; |
666 | |
667 | /* Update outer/inner flops */ |
668 | |
669 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*7 + inneriter *34; |
670 | } |