File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_sse4_1_single.c |
Location: | line 494, 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 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_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_VdwLJSw_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 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
99 | real rswitch_scalar,d_scalar; |
100 | __m128 dummy_mask,cutoff_mask; |
101 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
102 | __m128 one = _mm_set1_ps(1.0); |
103 | __m128 two = _mm_set1_ps(2.0); |
104 | x = xx[0]; |
105 | f = ff[0]; |
106 | |
107 | nri = nlist->nri; |
108 | iinr = nlist->iinr; |
109 | jindex = nlist->jindex; |
110 | jjnr = nlist->jjnr; |
111 | shiftidx = nlist->shift; |
112 | gid = nlist->gid; |
113 | shiftvec = fr->shift_vec[0]; |
114 | fshift = fr->fshift[0]; |
115 | facel = _mm_set1_ps(fr->epsfac); |
116 | charge = mdatoms->chargeA; |
117 | krf = _mm_set1_ps(fr->ic->k_rf); |
118 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
119 | crf = _mm_set1_ps(fr->ic->c_rf); |
120 | nvdwtype = fr->ntype; |
121 | vdwparam = fr->nbfp; |
122 | vdwtype = mdatoms->typeA; |
123 | |
124 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
125 | rcutoff_scalar = fr->rcoulomb; |
126 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
127 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
128 | |
129 | rswitch_scalar = fr->rvdw_switch; |
130 | rswitch = _mm_set1_ps(rswitch_scalar); |
131 | /* Setup switch parameters */ |
132 | d_scalar = rcutoff_scalar-rswitch_scalar; |
133 | d = _mm_set1_ps(d_scalar); |
134 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
135 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
136 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
137 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
138 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
139 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
140 | |
141 | /* Avoid stupid compiler warnings */ |
142 | jnrA = jnrB = jnrC = jnrD = 0; |
143 | j_coord_offsetA = 0; |
144 | j_coord_offsetB = 0; |
145 | j_coord_offsetC = 0; |
146 | j_coord_offsetD = 0; |
147 | |
148 | outeriter = 0; |
149 | inneriter = 0; |
150 | |
151 | for(iidx=0;iidx<4*DIM3;iidx++) |
152 | { |
153 | scratch[iidx] = 0.0; |
154 | } |
155 | |
156 | /* Start outer loop over neighborlists */ |
157 | for(iidx=0; iidx<nri; iidx++) |
158 | { |
159 | /* Load shift vector for this list */ |
160 | i_shift_offset = DIM3*shiftidx[iidx]; |
161 | |
162 | /* Load limits for loop over neighbors */ |
163 | j_index_start = jindex[iidx]; |
164 | j_index_end = jindex[iidx+1]; |
165 | |
166 | /* Get outer coordinate index */ |
167 | inr = iinr[iidx]; |
168 | i_coord_offset = DIM3*inr; |
169 | |
170 | /* Load i particle coords and add shift vector */ |
171 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
172 | |
173 | fix0 = _mm_setzero_ps(); |
174 | fiy0 = _mm_setzero_ps(); |
175 | fiz0 = _mm_setzero_ps(); |
176 | |
177 | /* Load parameters for i particles */ |
178 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
179 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
180 | |
181 | /* Reset potential sums */ |
182 | velecsum = _mm_setzero_ps(); |
183 | vvdwsum = _mm_setzero_ps(); |
184 | |
185 | /* Start inner kernel loop */ |
186 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
187 | { |
188 | |
189 | /* Get j neighbor index, and coordinate index */ |
190 | jnrA = jjnr[jidx]; |
191 | jnrB = jjnr[jidx+1]; |
192 | jnrC = jjnr[jidx+2]; |
193 | jnrD = jjnr[jidx+3]; |
194 | j_coord_offsetA = DIM3*jnrA; |
195 | j_coord_offsetB = DIM3*jnrB; |
196 | j_coord_offsetC = DIM3*jnrC; |
197 | j_coord_offsetD = DIM3*jnrD; |
198 | |
199 | /* load j atom coordinates */ |
200 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
201 | x+j_coord_offsetC,x+j_coord_offsetD, |
202 | &jx0,&jy0,&jz0); |
203 | |
204 | /* Calculate displacement vector */ |
205 | dx00 = _mm_sub_ps(ix0,jx0); |
206 | dy00 = _mm_sub_ps(iy0,jy0); |
207 | dz00 = _mm_sub_ps(iz0,jz0); |
208 | |
209 | /* Calculate squared distance and things based on it */ |
210 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
211 | |
212 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
213 | |
214 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
215 | |
216 | /* Load parameters for j particles */ |
217 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
218 | charge+jnrC+0,charge+jnrD+0); |
219 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
220 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
221 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
222 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
223 | |
224 | /************************** |
225 | * CALCULATE INTERACTIONS * |
226 | **************************/ |
227 | |
228 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
229 | { |
230 | |
231 | r00 = _mm_mul_ps(rsq00,rinv00); |
232 | |
233 | /* Compute parameters for interactions between i and j atoms */ |
234 | qq00 = _mm_mul_ps(iq0,jq0); |
235 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
236 | vdwparam+vdwioffset0+vdwjidx0B, |
237 | vdwparam+vdwioffset0+vdwjidx0C, |
238 | vdwparam+vdwioffset0+vdwjidx0D, |
239 | &c6_00,&c12_00); |
240 | |
241 | /* REACTION-FIELD ELECTROSTATICS */ |
242 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
243 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
244 | |
245 | /* LENNARD-JONES DISPERSION/REPULSION */ |
246 | |
247 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
248 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
249 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
250 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
251 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
252 | |
253 | d = _mm_sub_ps(r00,rswitch); |
254 | d = _mm_max_ps(d,_mm_setzero_ps()); |
255 | d2 = _mm_mul_ps(d,d); |
256 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
257 | |
258 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
259 | |
260 | /* Evaluate switch function */ |
261 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
262 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
263 | vvdw = _mm_mul_ps(vvdw,sw); |
264 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
265 | |
266 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
267 | velec = _mm_and_ps(velec,cutoff_mask); |
268 | velecsum = _mm_add_ps(velecsum,velec); |
269 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
270 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
271 | |
272 | fscal = _mm_add_ps(felec,fvdw); |
273 | |
274 | fscal = _mm_and_ps(fscal,cutoff_mask); |
275 | |
276 | /* Calculate temporary vectorial force */ |
277 | tx = _mm_mul_ps(fscal,dx00); |
278 | ty = _mm_mul_ps(fscal,dy00); |
279 | tz = _mm_mul_ps(fscal,dz00); |
280 | |
281 | /* Update vectorial force */ |
282 | fix0 = _mm_add_ps(fix0,tx); |
283 | fiy0 = _mm_add_ps(fiy0,ty); |
284 | fiz0 = _mm_add_ps(fiz0,tz); |
285 | |
286 | fjptrA = f+j_coord_offsetA; |
287 | fjptrB = f+j_coord_offsetB; |
288 | fjptrC = f+j_coord_offsetC; |
289 | fjptrD = f+j_coord_offsetD; |
290 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
291 | |
292 | } |
293 | |
294 | /* Inner loop uses 70 flops */ |
295 | } |
296 | |
297 | if(jidx<j_index_end) |
298 | { |
299 | |
300 | /* Get j neighbor index, and coordinate index */ |
301 | jnrlistA = jjnr[jidx]; |
302 | jnrlistB = jjnr[jidx+1]; |
303 | jnrlistC = jjnr[jidx+2]; |
304 | jnrlistD = jjnr[jidx+3]; |
305 | /* Sign of each element will be negative for non-real atoms. |
306 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
307 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
308 | */ |
309 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
310 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
311 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
312 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
313 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
314 | j_coord_offsetA = DIM3*jnrA; |
315 | j_coord_offsetB = DIM3*jnrB; |
316 | j_coord_offsetC = DIM3*jnrC; |
317 | j_coord_offsetD = DIM3*jnrD; |
318 | |
319 | /* load j atom coordinates */ |
320 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
321 | x+j_coord_offsetC,x+j_coord_offsetD, |
322 | &jx0,&jy0,&jz0); |
323 | |
324 | /* Calculate displacement vector */ |
325 | dx00 = _mm_sub_ps(ix0,jx0); |
326 | dy00 = _mm_sub_ps(iy0,jy0); |
327 | dz00 = _mm_sub_ps(iz0,jz0); |
328 | |
329 | /* Calculate squared distance and things based on it */ |
330 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
331 | |
332 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
333 | |
334 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
335 | |
336 | /* Load parameters for j particles */ |
337 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
338 | charge+jnrC+0,charge+jnrD+0); |
339 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
340 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
341 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
342 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
343 | |
344 | /************************** |
345 | * CALCULATE INTERACTIONS * |
346 | **************************/ |
347 | |
348 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
349 | { |
350 | |
351 | r00 = _mm_mul_ps(rsq00,rinv00); |
352 | r00 = _mm_andnot_ps(dummy_mask,r00); |
353 | |
354 | /* Compute parameters for interactions between i and j atoms */ |
355 | qq00 = _mm_mul_ps(iq0,jq0); |
356 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
357 | vdwparam+vdwioffset0+vdwjidx0B, |
358 | vdwparam+vdwioffset0+vdwjidx0C, |
359 | vdwparam+vdwioffset0+vdwjidx0D, |
360 | &c6_00,&c12_00); |
361 | |
362 | /* REACTION-FIELD ELECTROSTATICS */ |
363 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
364 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
365 | |
366 | /* LENNARD-JONES DISPERSION/REPULSION */ |
367 | |
368 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
369 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
370 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
371 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
372 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
373 | |
374 | d = _mm_sub_ps(r00,rswitch); |
375 | d = _mm_max_ps(d,_mm_setzero_ps()); |
376 | d2 = _mm_mul_ps(d,d); |
377 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
378 | |
379 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
380 | |
381 | /* Evaluate switch function */ |
382 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
383 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
384 | vvdw = _mm_mul_ps(vvdw,sw); |
385 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
386 | |
387 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
388 | velec = _mm_and_ps(velec,cutoff_mask); |
389 | velec = _mm_andnot_ps(dummy_mask,velec); |
390 | velecsum = _mm_add_ps(velecsum,velec); |
391 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
392 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
393 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
394 | |
395 | fscal = _mm_add_ps(felec,fvdw); |
396 | |
397 | fscal = _mm_and_ps(fscal,cutoff_mask); |
398 | |
399 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
400 | |
401 | /* Calculate temporary vectorial force */ |
402 | tx = _mm_mul_ps(fscal,dx00); |
403 | ty = _mm_mul_ps(fscal,dy00); |
404 | tz = _mm_mul_ps(fscal,dz00); |
405 | |
406 | /* Update vectorial force */ |
407 | fix0 = _mm_add_ps(fix0,tx); |
408 | fiy0 = _mm_add_ps(fiy0,ty); |
409 | fiz0 = _mm_add_ps(fiz0,tz); |
410 | |
411 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
412 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
413 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
414 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
415 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
416 | |
417 | } |
418 | |
419 | /* Inner loop uses 71 flops */ |
420 | } |
421 | |
422 | /* End of innermost loop */ |
423 | |
424 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
425 | f+i_coord_offset,fshift+i_shift_offset); |
426 | |
427 | ggid = gid[iidx]; |
428 | /* Update potential energies */ |
429 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
430 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
431 | |
432 | /* Increment number of inner iterations */ |
433 | inneriter += j_index_end - j_index_start; |
434 | |
435 | /* Outer loop uses 9 flops */ |
436 | } |
437 | |
438 | /* Increment number of outer iterations */ |
439 | outeriter += nri; |
440 | |
441 | /* Update outer/inner flops */ |
442 | |
443 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*71)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*9 + inneriter *71; |
444 | } |
445 | /* |
446 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sse4_1_single |
447 | * Electrostatics interaction: ReactionField |
448 | * VdW interaction: LennardJones |
449 | * Geometry: Particle-Particle |
450 | * Calculate force/pot: Force |
451 | */ |
452 | void |
453 | nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sse4_1_single |
454 | (t_nblist * gmx_restrict nlist, |
455 | rvec * gmx_restrict xx, |
456 | rvec * gmx_restrict ff, |
457 | t_forcerec * gmx_restrict fr, |
458 | t_mdatoms * gmx_restrict mdatoms, |
459 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
460 | t_nrnb * gmx_restrict nrnb) |
461 | { |
462 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
463 | * just 0 for non-waters. |
464 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
465 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
466 | */ |
467 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
468 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
469 | int jnrA,jnrB,jnrC,jnrD; |
470 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
471 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
472 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
473 | real rcutoff_scalar; |
474 | real *shiftvec,*fshift,*x,*f; |
475 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
476 | real scratch[4*DIM3]; |
477 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
478 | int vdwioffset0; |
479 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
480 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
481 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
482 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
483 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
484 | real *charge; |
485 | int nvdwtype; |
486 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
487 | int *vdwtype; |
488 | real *vdwparam; |
489 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
490 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
491 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
492 | real rswitch_scalar,d_scalar; |
493 | __m128 dummy_mask,cutoff_mask; |
494 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
Value stored to 'signbit' during its initialization is never read | |
495 | __m128 one = _mm_set1_ps(1.0); |
496 | __m128 two = _mm_set1_ps(2.0); |
497 | x = xx[0]; |
498 | f = ff[0]; |
499 | |
500 | nri = nlist->nri; |
501 | iinr = nlist->iinr; |
502 | jindex = nlist->jindex; |
503 | jjnr = nlist->jjnr; |
504 | shiftidx = nlist->shift; |
505 | gid = nlist->gid; |
506 | shiftvec = fr->shift_vec[0]; |
507 | fshift = fr->fshift[0]; |
508 | facel = _mm_set1_ps(fr->epsfac); |
509 | charge = mdatoms->chargeA; |
510 | krf = _mm_set1_ps(fr->ic->k_rf); |
511 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
512 | crf = _mm_set1_ps(fr->ic->c_rf); |
513 | nvdwtype = fr->ntype; |
514 | vdwparam = fr->nbfp; |
515 | vdwtype = mdatoms->typeA; |
516 | |
517 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
518 | rcutoff_scalar = fr->rcoulomb; |
519 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
520 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
521 | |
522 | rswitch_scalar = fr->rvdw_switch; |
523 | rswitch = _mm_set1_ps(rswitch_scalar); |
524 | /* Setup switch parameters */ |
525 | d_scalar = rcutoff_scalar-rswitch_scalar; |
526 | d = _mm_set1_ps(d_scalar); |
527 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
528 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
529 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
530 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
531 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
532 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
533 | |
534 | /* Avoid stupid compiler warnings */ |
535 | jnrA = jnrB = jnrC = jnrD = 0; |
536 | j_coord_offsetA = 0; |
537 | j_coord_offsetB = 0; |
538 | j_coord_offsetC = 0; |
539 | j_coord_offsetD = 0; |
540 | |
541 | outeriter = 0; |
542 | inneriter = 0; |
543 | |
544 | for(iidx=0;iidx<4*DIM3;iidx++) |
545 | { |
546 | scratch[iidx] = 0.0; |
547 | } |
548 | |
549 | /* Start outer loop over neighborlists */ |
550 | for(iidx=0; iidx<nri; iidx++) |
551 | { |
552 | /* Load shift vector for this list */ |
553 | i_shift_offset = DIM3*shiftidx[iidx]; |
554 | |
555 | /* Load limits for loop over neighbors */ |
556 | j_index_start = jindex[iidx]; |
557 | j_index_end = jindex[iidx+1]; |
558 | |
559 | /* Get outer coordinate index */ |
560 | inr = iinr[iidx]; |
561 | i_coord_offset = DIM3*inr; |
562 | |
563 | /* Load i particle coords and add shift vector */ |
564 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
565 | |
566 | fix0 = _mm_setzero_ps(); |
567 | fiy0 = _mm_setzero_ps(); |
568 | fiz0 = _mm_setzero_ps(); |
569 | |
570 | /* Load parameters for i particles */ |
571 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
572 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
573 | |
574 | /* Start inner kernel loop */ |
575 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
576 | { |
577 | |
578 | /* Get j neighbor index, and coordinate index */ |
579 | jnrA = jjnr[jidx]; |
580 | jnrB = jjnr[jidx+1]; |
581 | jnrC = jjnr[jidx+2]; |
582 | jnrD = jjnr[jidx+3]; |
583 | j_coord_offsetA = DIM3*jnrA; |
584 | j_coord_offsetB = DIM3*jnrB; |
585 | j_coord_offsetC = DIM3*jnrC; |
586 | j_coord_offsetD = DIM3*jnrD; |
587 | |
588 | /* load j atom coordinates */ |
589 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
590 | x+j_coord_offsetC,x+j_coord_offsetD, |
591 | &jx0,&jy0,&jz0); |
592 | |
593 | /* Calculate displacement vector */ |
594 | dx00 = _mm_sub_ps(ix0,jx0); |
595 | dy00 = _mm_sub_ps(iy0,jy0); |
596 | dz00 = _mm_sub_ps(iz0,jz0); |
597 | |
598 | /* Calculate squared distance and things based on it */ |
599 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
600 | |
601 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
602 | |
603 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
604 | |
605 | /* Load parameters for j particles */ |
606 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
607 | charge+jnrC+0,charge+jnrD+0); |
608 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
609 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
610 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
611 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
612 | |
613 | /************************** |
614 | * CALCULATE INTERACTIONS * |
615 | **************************/ |
616 | |
617 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
618 | { |
619 | |
620 | r00 = _mm_mul_ps(rsq00,rinv00); |
621 | |
622 | /* Compute parameters for interactions between i and j atoms */ |
623 | qq00 = _mm_mul_ps(iq0,jq0); |
624 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
625 | vdwparam+vdwioffset0+vdwjidx0B, |
626 | vdwparam+vdwioffset0+vdwjidx0C, |
627 | vdwparam+vdwioffset0+vdwjidx0D, |
628 | &c6_00,&c12_00); |
629 | |
630 | /* REACTION-FIELD ELECTROSTATICS */ |
631 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
632 | |
633 | /* LENNARD-JONES DISPERSION/REPULSION */ |
634 | |
635 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
636 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
637 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
638 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
639 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
640 | |
641 | d = _mm_sub_ps(r00,rswitch); |
642 | d = _mm_max_ps(d,_mm_setzero_ps()); |
643 | d2 = _mm_mul_ps(d,d); |
644 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
645 | |
646 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
647 | |
648 | /* Evaluate switch function */ |
649 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
650 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
651 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
652 | |
653 | fscal = _mm_add_ps(felec,fvdw); |
654 | |
655 | fscal = _mm_and_ps(fscal,cutoff_mask); |
656 | |
657 | /* Calculate temporary vectorial force */ |
658 | tx = _mm_mul_ps(fscal,dx00); |
659 | ty = _mm_mul_ps(fscal,dy00); |
660 | tz = _mm_mul_ps(fscal,dz00); |
661 | |
662 | /* Update vectorial force */ |
663 | fix0 = _mm_add_ps(fix0,tx); |
664 | fiy0 = _mm_add_ps(fiy0,ty); |
665 | fiz0 = _mm_add_ps(fiz0,tz); |
666 | |
667 | fjptrA = f+j_coord_offsetA; |
668 | fjptrB = f+j_coord_offsetB; |
669 | fjptrC = f+j_coord_offsetC; |
670 | fjptrD = f+j_coord_offsetD; |
671 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
672 | |
673 | } |
674 | |
675 | /* Inner loop uses 61 flops */ |
676 | } |
677 | |
678 | if(jidx<j_index_end) |
679 | { |
680 | |
681 | /* Get j neighbor index, and coordinate index */ |
682 | jnrlistA = jjnr[jidx]; |
683 | jnrlistB = jjnr[jidx+1]; |
684 | jnrlistC = jjnr[jidx+2]; |
685 | jnrlistD = jjnr[jidx+3]; |
686 | /* Sign of each element will be negative for non-real atoms. |
687 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
688 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
689 | */ |
690 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
691 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
692 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
693 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
694 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
695 | j_coord_offsetA = DIM3*jnrA; |
696 | j_coord_offsetB = DIM3*jnrB; |
697 | j_coord_offsetC = DIM3*jnrC; |
698 | j_coord_offsetD = DIM3*jnrD; |
699 | |
700 | /* load j atom coordinates */ |
701 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
702 | x+j_coord_offsetC,x+j_coord_offsetD, |
703 | &jx0,&jy0,&jz0); |
704 | |
705 | /* Calculate displacement vector */ |
706 | dx00 = _mm_sub_ps(ix0,jx0); |
707 | dy00 = _mm_sub_ps(iy0,jy0); |
708 | dz00 = _mm_sub_ps(iz0,jz0); |
709 | |
710 | /* Calculate squared distance and things based on it */ |
711 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
712 | |
713 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
714 | |
715 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
716 | |
717 | /* Load parameters for j particles */ |
718 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
719 | charge+jnrC+0,charge+jnrD+0); |
720 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
721 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
722 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
723 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
724 | |
725 | /************************** |
726 | * CALCULATE INTERACTIONS * |
727 | **************************/ |
728 | |
729 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
730 | { |
731 | |
732 | r00 = _mm_mul_ps(rsq00,rinv00); |
733 | r00 = _mm_andnot_ps(dummy_mask,r00); |
734 | |
735 | /* Compute parameters for interactions between i and j atoms */ |
736 | qq00 = _mm_mul_ps(iq0,jq0); |
737 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
738 | vdwparam+vdwioffset0+vdwjidx0B, |
739 | vdwparam+vdwioffset0+vdwjidx0C, |
740 | vdwparam+vdwioffset0+vdwjidx0D, |
741 | &c6_00,&c12_00); |
742 | |
743 | /* REACTION-FIELD ELECTROSTATICS */ |
744 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
745 | |
746 | /* LENNARD-JONES DISPERSION/REPULSION */ |
747 | |
748 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
749 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
750 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
751 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
752 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
753 | |
754 | d = _mm_sub_ps(r00,rswitch); |
755 | d = _mm_max_ps(d,_mm_setzero_ps()); |
756 | d2 = _mm_mul_ps(d,d); |
757 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
758 | |
759 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
760 | |
761 | /* Evaluate switch function */ |
762 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
763 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
764 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
765 | |
766 | fscal = _mm_add_ps(felec,fvdw); |
767 | |
768 | fscal = _mm_and_ps(fscal,cutoff_mask); |
769 | |
770 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
771 | |
772 | /* Calculate temporary vectorial force */ |
773 | tx = _mm_mul_ps(fscal,dx00); |
774 | ty = _mm_mul_ps(fscal,dy00); |
775 | tz = _mm_mul_ps(fscal,dz00); |
776 | |
777 | /* Update vectorial force */ |
778 | fix0 = _mm_add_ps(fix0,tx); |
779 | fiy0 = _mm_add_ps(fiy0,ty); |
780 | fiz0 = _mm_add_ps(fiz0,tz); |
781 | |
782 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
783 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
784 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
785 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
786 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
787 | |
788 | } |
789 | |
790 | /* Inner loop uses 62 flops */ |
791 | } |
792 | |
793 | /* End of innermost loop */ |
794 | |
795 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
796 | f+i_coord_offset,fshift+i_shift_offset); |
797 | |
798 | /* Increment number of inner iterations */ |
799 | inneriter += j_index_end - j_index_start; |
800 | |
801 | /* Outer loop uses 7 flops */ |
802 | } |
803 | |
804 | /* Increment number of outer iterations */ |
805 | outeriter += nri; |
806 | |
807 | /* Update outer/inner flops */ |
808 | |
809 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*62)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*7 + inneriter *62; |
810 | } |