File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_sse4_1_single.c |
Location: | line 578, column 5 |
Description: | Value stored to 'j_coord_offsetC' 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, |
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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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25 | * consider that scientific software is very special. Version |
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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_ElecEwSw_VdwLJSw_GeomP1P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Particle-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEwSw_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 | __m128i ewitab; |
99 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
100 | real *ewtab; |
101 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
102 | real rswitch_scalar,d_scalar; |
103 | __m128 dummy_mask,cutoff_mask; |
104 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
105 | __m128 one = _mm_set1_ps(1.0); |
106 | __m128 two = _mm_set1_ps(2.0); |
107 | x = xx[0]; |
108 | f = ff[0]; |
109 | |
110 | nri = nlist->nri; |
111 | iinr = nlist->iinr; |
112 | jindex = nlist->jindex; |
113 | jjnr = nlist->jjnr; |
114 | shiftidx = nlist->shift; |
115 | gid = nlist->gid; |
116 | shiftvec = fr->shift_vec[0]; |
117 | fshift = fr->fshift[0]; |
118 | facel = _mm_set1_ps(fr->epsfac); |
119 | charge = mdatoms->chargeA; |
120 | nvdwtype = fr->ntype; |
121 | vdwparam = fr->nbfp; |
122 | vdwtype = mdatoms->typeA; |
123 | |
124 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
125 | ewtab = fr->ic->tabq_coul_FDV0; |
126 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
127 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
128 | |
129 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
130 | rcutoff_scalar = fr->rcoulomb; |
131 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
132 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
133 | |
134 | rswitch_scalar = fr->rcoulomb_switch; |
135 | rswitch = _mm_set1_ps(rswitch_scalar); |
136 | /* Setup switch parameters */ |
137 | d_scalar = rcutoff_scalar-rswitch_scalar; |
138 | d = _mm_set1_ps(d_scalar); |
139 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
140 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
141 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
142 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
143 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
144 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
145 | |
146 | /* Avoid stupid compiler warnings */ |
147 | jnrA = jnrB = jnrC = jnrD = 0; |
148 | j_coord_offsetA = 0; |
149 | j_coord_offsetB = 0; |
150 | j_coord_offsetC = 0; |
151 | j_coord_offsetD = 0; |
152 | |
153 | outeriter = 0; |
154 | inneriter = 0; |
155 | |
156 | for(iidx=0;iidx<4*DIM3;iidx++) |
157 | { |
158 | scratch[iidx] = 0.0; |
159 | } |
160 | |
161 | /* Start outer loop over neighborlists */ |
162 | for(iidx=0; iidx<nri; iidx++) |
163 | { |
164 | /* Load shift vector for this list */ |
165 | i_shift_offset = DIM3*shiftidx[iidx]; |
166 | |
167 | /* Load limits for loop over neighbors */ |
168 | j_index_start = jindex[iidx]; |
169 | j_index_end = jindex[iidx+1]; |
170 | |
171 | /* Get outer coordinate index */ |
172 | inr = iinr[iidx]; |
173 | i_coord_offset = DIM3*inr; |
174 | |
175 | /* Load i particle coords and add shift vector */ |
176 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
177 | |
178 | fix0 = _mm_setzero_ps(); |
179 | fiy0 = _mm_setzero_ps(); |
180 | fiz0 = _mm_setzero_ps(); |
181 | |
182 | /* Load parameters for i particles */ |
183 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
184 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
185 | |
186 | /* Reset potential sums */ |
187 | velecsum = _mm_setzero_ps(); |
188 | vvdwsum = _mm_setzero_ps(); |
189 | |
190 | /* Start inner kernel loop */ |
191 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
192 | { |
193 | |
194 | /* Get j neighbor index, and coordinate index */ |
195 | jnrA = jjnr[jidx]; |
196 | jnrB = jjnr[jidx+1]; |
197 | jnrC = jjnr[jidx+2]; |
198 | jnrD = jjnr[jidx+3]; |
199 | j_coord_offsetA = DIM3*jnrA; |
200 | j_coord_offsetB = DIM3*jnrB; |
201 | j_coord_offsetC = DIM3*jnrC; |
202 | j_coord_offsetD = DIM3*jnrD; |
203 | |
204 | /* load j atom coordinates */ |
205 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
206 | x+j_coord_offsetC,x+j_coord_offsetD, |
207 | &jx0,&jy0,&jz0); |
208 | |
209 | /* Calculate displacement vector */ |
210 | dx00 = _mm_sub_ps(ix0,jx0); |
211 | dy00 = _mm_sub_ps(iy0,jy0); |
212 | dz00 = _mm_sub_ps(iz0,jz0); |
213 | |
214 | /* Calculate squared distance and things based on it */ |
215 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
216 | |
217 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
218 | |
219 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
220 | |
221 | /* Load parameters for j particles */ |
222 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
223 | charge+jnrC+0,charge+jnrD+0); |
224 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
225 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
226 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
227 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
228 | |
229 | /************************** |
230 | * CALCULATE INTERACTIONS * |
231 | **************************/ |
232 | |
233 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
234 | { |
235 | |
236 | r00 = _mm_mul_ps(rsq00,rinv00); |
237 | |
238 | /* Compute parameters for interactions between i and j atoms */ |
239 | qq00 = _mm_mul_ps(iq0,jq0); |
240 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
241 | vdwparam+vdwioffset0+vdwjidx0B, |
242 | vdwparam+vdwioffset0+vdwjidx0C, |
243 | vdwparam+vdwioffset0+vdwjidx0D, |
244 | &c6_00,&c12_00); |
245 | |
246 | /* EWALD ELECTROSTATICS */ |
247 | |
248 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
249 | ewrt = _mm_mul_ps(r00,ewtabscale); |
250 | ewitab = _mm_cvttps_epi32(ewrt); |
251 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
252 | ewitab = _mm_slli_epi32(ewitab,2); |
253 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
254 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
255 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
256 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
257 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
258 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
259 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
260 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
261 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
262 | |
263 | /* LENNARD-JONES DISPERSION/REPULSION */ |
264 | |
265 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
266 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
267 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
268 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
269 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
270 | |
271 | d = _mm_sub_ps(r00,rswitch); |
272 | d = _mm_max_ps(d,_mm_setzero_ps()); |
273 | d2 = _mm_mul_ps(d,d); |
274 | 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))))))); |
275 | |
276 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
277 | |
278 | /* Evaluate switch function */ |
279 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
280 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
281 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
282 | velec = _mm_mul_ps(velec,sw); |
283 | vvdw = _mm_mul_ps(vvdw,sw); |
284 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
285 | |
286 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
287 | velec = _mm_and_ps(velec,cutoff_mask); |
288 | velecsum = _mm_add_ps(velecsum,velec); |
289 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
290 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
291 | |
292 | fscal = _mm_add_ps(felec,fvdw); |
293 | |
294 | fscal = _mm_and_ps(fscal,cutoff_mask); |
295 | |
296 | /* Calculate temporary vectorial force */ |
297 | tx = _mm_mul_ps(fscal,dx00); |
298 | ty = _mm_mul_ps(fscal,dy00); |
299 | tz = _mm_mul_ps(fscal,dz00); |
300 | |
301 | /* Update vectorial force */ |
302 | fix0 = _mm_add_ps(fix0,tx); |
303 | fiy0 = _mm_add_ps(fiy0,ty); |
304 | fiz0 = _mm_add_ps(fiz0,tz); |
305 | |
306 | fjptrA = f+j_coord_offsetA; |
307 | fjptrB = f+j_coord_offsetB; |
308 | fjptrC = f+j_coord_offsetC; |
309 | fjptrD = f+j_coord_offsetD; |
310 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
311 | |
312 | } |
313 | |
314 | /* Inner loop uses 83 flops */ |
315 | } |
316 | |
317 | if(jidx<j_index_end) |
318 | { |
319 | |
320 | /* Get j neighbor index, and coordinate index */ |
321 | jnrlistA = jjnr[jidx]; |
322 | jnrlistB = jjnr[jidx+1]; |
323 | jnrlistC = jjnr[jidx+2]; |
324 | jnrlistD = jjnr[jidx+3]; |
325 | /* Sign of each element will be negative for non-real atoms. |
326 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
327 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
328 | */ |
329 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
330 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
331 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
332 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
333 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
334 | j_coord_offsetA = DIM3*jnrA; |
335 | j_coord_offsetB = DIM3*jnrB; |
336 | j_coord_offsetC = DIM3*jnrC; |
337 | j_coord_offsetD = DIM3*jnrD; |
338 | |
339 | /* load j atom coordinates */ |
340 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
341 | x+j_coord_offsetC,x+j_coord_offsetD, |
342 | &jx0,&jy0,&jz0); |
343 | |
344 | /* Calculate displacement vector */ |
345 | dx00 = _mm_sub_ps(ix0,jx0); |
346 | dy00 = _mm_sub_ps(iy0,jy0); |
347 | dz00 = _mm_sub_ps(iz0,jz0); |
348 | |
349 | /* Calculate squared distance and things based on it */ |
350 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
351 | |
352 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
353 | |
354 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
355 | |
356 | /* Load parameters for j particles */ |
357 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
358 | charge+jnrC+0,charge+jnrD+0); |
359 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
360 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
361 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
362 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
363 | |
364 | /************************** |
365 | * CALCULATE INTERACTIONS * |
366 | **************************/ |
367 | |
368 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
369 | { |
370 | |
371 | r00 = _mm_mul_ps(rsq00,rinv00); |
372 | r00 = _mm_andnot_ps(dummy_mask,r00); |
373 | |
374 | /* Compute parameters for interactions between i and j atoms */ |
375 | qq00 = _mm_mul_ps(iq0,jq0); |
376 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
377 | vdwparam+vdwioffset0+vdwjidx0B, |
378 | vdwparam+vdwioffset0+vdwjidx0C, |
379 | vdwparam+vdwioffset0+vdwjidx0D, |
380 | &c6_00,&c12_00); |
381 | |
382 | /* EWALD ELECTROSTATICS */ |
383 | |
384 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
385 | ewrt = _mm_mul_ps(r00,ewtabscale); |
386 | ewitab = _mm_cvttps_epi32(ewrt); |
387 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
388 | ewitab = _mm_slli_epi32(ewitab,2); |
389 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
390 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
391 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
392 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
393 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
394 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
395 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
396 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
397 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
398 | |
399 | /* LENNARD-JONES DISPERSION/REPULSION */ |
400 | |
401 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
402 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
403 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
404 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
405 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
406 | |
407 | d = _mm_sub_ps(r00,rswitch); |
408 | d = _mm_max_ps(d,_mm_setzero_ps()); |
409 | d2 = _mm_mul_ps(d,d); |
410 | 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))))))); |
411 | |
412 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
413 | |
414 | /* Evaluate switch function */ |
415 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
416 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
417 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
418 | velec = _mm_mul_ps(velec,sw); |
419 | vvdw = _mm_mul_ps(vvdw,sw); |
420 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
421 | |
422 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
423 | velec = _mm_and_ps(velec,cutoff_mask); |
424 | velec = _mm_andnot_ps(dummy_mask,velec); |
425 | velecsum = _mm_add_ps(velecsum,velec); |
426 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
427 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
428 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
429 | |
430 | fscal = _mm_add_ps(felec,fvdw); |
431 | |
432 | fscal = _mm_and_ps(fscal,cutoff_mask); |
433 | |
434 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
435 | |
436 | /* Calculate temporary vectorial force */ |
437 | tx = _mm_mul_ps(fscal,dx00); |
438 | ty = _mm_mul_ps(fscal,dy00); |
439 | tz = _mm_mul_ps(fscal,dz00); |
440 | |
441 | /* Update vectorial force */ |
442 | fix0 = _mm_add_ps(fix0,tx); |
443 | fiy0 = _mm_add_ps(fiy0,ty); |
444 | fiz0 = _mm_add_ps(fiz0,tz); |
445 | |
446 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
447 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
448 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
449 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
450 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
451 | |
452 | } |
453 | |
454 | /* Inner loop uses 84 flops */ |
455 | } |
456 | |
457 | /* End of innermost loop */ |
458 | |
459 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
460 | f+i_coord_offset,fshift+i_shift_offset); |
461 | |
462 | ggid = gid[iidx]; |
463 | /* Update potential energies */ |
464 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
465 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
466 | |
467 | /* Increment number of inner iterations */ |
468 | inneriter += j_index_end - j_index_start; |
469 | |
470 | /* Outer loop uses 9 flops */ |
471 | } |
472 | |
473 | /* Increment number of outer iterations */ |
474 | outeriter += nri; |
475 | |
476 | /* Update outer/inner flops */ |
477 | |
478 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*84)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*9 + inneriter *84; |
479 | } |
480 | /* |
481 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_sse4_1_single |
482 | * Electrostatics interaction: Ewald |
483 | * VdW interaction: LennardJones |
484 | * Geometry: Particle-Particle |
485 | * Calculate force/pot: Force |
486 | */ |
487 | void |
488 | nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_sse4_1_single |
489 | (t_nblist * gmx_restrict nlist, |
490 | rvec * gmx_restrict xx, |
491 | rvec * gmx_restrict ff, |
492 | t_forcerec * gmx_restrict fr, |
493 | t_mdatoms * gmx_restrict mdatoms, |
494 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
495 | t_nrnb * gmx_restrict nrnb) |
496 | { |
497 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
498 | * just 0 for non-waters. |
499 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
500 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
501 | */ |
502 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
503 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
504 | int jnrA,jnrB,jnrC,jnrD; |
505 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
506 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
507 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
508 | real rcutoff_scalar; |
509 | real *shiftvec,*fshift,*x,*f; |
510 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
511 | real scratch[4*DIM3]; |
512 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
513 | int vdwioffset0; |
514 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
515 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
516 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
517 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
518 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
519 | real *charge; |
520 | int nvdwtype; |
521 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
522 | int *vdwtype; |
523 | real *vdwparam; |
524 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
525 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
526 | __m128i ewitab; |
527 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
528 | real *ewtab; |
529 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
530 | real rswitch_scalar,d_scalar; |
531 | __m128 dummy_mask,cutoff_mask; |
532 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
533 | __m128 one = _mm_set1_ps(1.0); |
534 | __m128 two = _mm_set1_ps(2.0); |
535 | x = xx[0]; |
536 | f = ff[0]; |
537 | |
538 | nri = nlist->nri; |
539 | iinr = nlist->iinr; |
540 | jindex = nlist->jindex; |
541 | jjnr = nlist->jjnr; |
542 | shiftidx = nlist->shift; |
543 | gid = nlist->gid; |
544 | shiftvec = fr->shift_vec[0]; |
545 | fshift = fr->fshift[0]; |
546 | facel = _mm_set1_ps(fr->epsfac); |
547 | charge = mdatoms->chargeA; |
548 | nvdwtype = fr->ntype; |
549 | vdwparam = fr->nbfp; |
550 | vdwtype = mdatoms->typeA; |
551 | |
552 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
553 | ewtab = fr->ic->tabq_coul_FDV0; |
554 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
555 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
556 | |
557 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
558 | rcutoff_scalar = fr->rcoulomb; |
559 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
560 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
561 | |
562 | rswitch_scalar = fr->rcoulomb_switch; |
563 | rswitch = _mm_set1_ps(rswitch_scalar); |
564 | /* Setup switch parameters */ |
565 | d_scalar = rcutoff_scalar-rswitch_scalar; |
566 | d = _mm_set1_ps(d_scalar); |
567 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
568 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
569 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
570 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
571 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
572 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
573 | |
574 | /* Avoid stupid compiler warnings */ |
575 | jnrA = jnrB = jnrC = jnrD = 0; |
576 | j_coord_offsetA = 0; |
577 | j_coord_offsetB = 0; |
578 | j_coord_offsetC = 0; |
Value stored to 'j_coord_offsetC' is never read | |
579 | j_coord_offsetD = 0; |
580 | |
581 | outeriter = 0; |
582 | inneriter = 0; |
583 | |
584 | for(iidx=0;iidx<4*DIM3;iidx++) |
585 | { |
586 | scratch[iidx] = 0.0; |
587 | } |
588 | |
589 | /* Start outer loop over neighborlists */ |
590 | for(iidx=0; iidx<nri; iidx++) |
591 | { |
592 | /* Load shift vector for this list */ |
593 | i_shift_offset = DIM3*shiftidx[iidx]; |
594 | |
595 | /* Load limits for loop over neighbors */ |
596 | j_index_start = jindex[iidx]; |
597 | j_index_end = jindex[iidx+1]; |
598 | |
599 | /* Get outer coordinate index */ |
600 | inr = iinr[iidx]; |
601 | i_coord_offset = DIM3*inr; |
602 | |
603 | /* Load i particle coords and add shift vector */ |
604 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
605 | |
606 | fix0 = _mm_setzero_ps(); |
607 | fiy0 = _mm_setzero_ps(); |
608 | fiz0 = _mm_setzero_ps(); |
609 | |
610 | /* Load parameters for i particles */ |
611 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
612 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
613 | |
614 | /* Start inner kernel loop */ |
615 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
616 | { |
617 | |
618 | /* Get j neighbor index, and coordinate index */ |
619 | jnrA = jjnr[jidx]; |
620 | jnrB = jjnr[jidx+1]; |
621 | jnrC = jjnr[jidx+2]; |
622 | jnrD = jjnr[jidx+3]; |
623 | j_coord_offsetA = DIM3*jnrA; |
624 | j_coord_offsetB = DIM3*jnrB; |
625 | j_coord_offsetC = DIM3*jnrC; |
626 | j_coord_offsetD = DIM3*jnrD; |
627 | |
628 | /* load j atom coordinates */ |
629 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
630 | x+j_coord_offsetC,x+j_coord_offsetD, |
631 | &jx0,&jy0,&jz0); |
632 | |
633 | /* Calculate displacement vector */ |
634 | dx00 = _mm_sub_ps(ix0,jx0); |
635 | dy00 = _mm_sub_ps(iy0,jy0); |
636 | dz00 = _mm_sub_ps(iz0,jz0); |
637 | |
638 | /* Calculate squared distance and things based on it */ |
639 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
640 | |
641 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
642 | |
643 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
644 | |
645 | /* Load parameters for j particles */ |
646 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
647 | charge+jnrC+0,charge+jnrD+0); |
648 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
649 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
650 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
651 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
652 | |
653 | /************************** |
654 | * CALCULATE INTERACTIONS * |
655 | **************************/ |
656 | |
657 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
658 | { |
659 | |
660 | r00 = _mm_mul_ps(rsq00,rinv00); |
661 | |
662 | /* Compute parameters for interactions between i and j atoms */ |
663 | qq00 = _mm_mul_ps(iq0,jq0); |
664 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
665 | vdwparam+vdwioffset0+vdwjidx0B, |
666 | vdwparam+vdwioffset0+vdwjidx0C, |
667 | vdwparam+vdwioffset0+vdwjidx0D, |
668 | &c6_00,&c12_00); |
669 | |
670 | /* EWALD ELECTROSTATICS */ |
671 | |
672 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
673 | ewrt = _mm_mul_ps(r00,ewtabscale); |
674 | ewitab = _mm_cvttps_epi32(ewrt); |
675 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
676 | ewitab = _mm_slli_epi32(ewitab,2); |
677 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
678 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
679 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
680 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
681 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
682 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
683 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
684 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
685 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
686 | |
687 | /* LENNARD-JONES DISPERSION/REPULSION */ |
688 | |
689 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
690 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
691 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
692 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
693 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
694 | |
695 | d = _mm_sub_ps(r00,rswitch); |
696 | d = _mm_max_ps(d,_mm_setzero_ps()); |
697 | d2 = _mm_mul_ps(d,d); |
698 | 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))))))); |
699 | |
700 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
701 | |
702 | /* Evaluate switch function */ |
703 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
704 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
705 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
706 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
707 | |
708 | fscal = _mm_add_ps(felec,fvdw); |
709 | |
710 | fscal = _mm_and_ps(fscal,cutoff_mask); |
711 | |
712 | /* Calculate temporary vectorial force */ |
713 | tx = _mm_mul_ps(fscal,dx00); |
714 | ty = _mm_mul_ps(fscal,dy00); |
715 | tz = _mm_mul_ps(fscal,dz00); |
716 | |
717 | /* Update vectorial force */ |
718 | fix0 = _mm_add_ps(fix0,tx); |
719 | fiy0 = _mm_add_ps(fiy0,ty); |
720 | fiz0 = _mm_add_ps(fiz0,tz); |
721 | |
722 | fjptrA = f+j_coord_offsetA; |
723 | fjptrB = f+j_coord_offsetB; |
724 | fjptrC = f+j_coord_offsetC; |
725 | fjptrD = f+j_coord_offsetD; |
726 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
727 | |
728 | } |
729 | |
730 | /* Inner loop uses 77 flops */ |
731 | } |
732 | |
733 | if(jidx<j_index_end) |
734 | { |
735 | |
736 | /* Get j neighbor index, and coordinate index */ |
737 | jnrlistA = jjnr[jidx]; |
738 | jnrlistB = jjnr[jidx+1]; |
739 | jnrlistC = jjnr[jidx+2]; |
740 | jnrlistD = jjnr[jidx+3]; |
741 | /* Sign of each element will be negative for non-real atoms. |
742 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
743 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
744 | */ |
745 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
746 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
747 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
748 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
749 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
750 | j_coord_offsetA = DIM3*jnrA; |
751 | j_coord_offsetB = DIM3*jnrB; |
752 | j_coord_offsetC = DIM3*jnrC; |
753 | j_coord_offsetD = DIM3*jnrD; |
754 | |
755 | /* load j atom coordinates */ |
756 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
757 | x+j_coord_offsetC,x+j_coord_offsetD, |
758 | &jx0,&jy0,&jz0); |
759 | |
760 | /* Calculate displacement vector */ |
761 | dx00 = _mm_sub_ps(ix0,jx0); |
762 | dy00 = _mm_sub_ps(iy0,jy0); |
763 | dz00 = _mm_sub_ps(iz0,jz0); |
764 | |
765 | /* Calculate squared distance and things based on it */ |
766 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
767 | |
768 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
769 | |
770 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
771 | |
772 | /* Load parameters for j particles */ |
773 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
774 | charge+jnrC+0,charge+jnrD+0); |
775 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
776 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
777 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
778 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
779 | |
780 | /************************** |
781 | * CALCULATE INTERACTIONS * |
782 | **************************/ |
783 | |
784 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
785 | { |
786 | |
787 | r00 = _mm_mul_ps(rsq00,rinv00); |
788 | r00 = _mm_andnot_ps(dummy_mask,r00); |
789 | |
790 | /* Compute parameters for interactions between i and j atoms */ |
791 | qq00 = _mm_mul_ps(iq0,jq0); |
792 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
793 | vdwparam+vdwioffset0+vdwjidx0B, |
794 | vdwparam+vdwioffset0+vdwjidx0C, |
795 | vdwparam+vdwioffset0+vdwjidx0D, |
796 | &c6_00,&c12_00); |
797 | |
798 | /* EWALD ELECTROSTATICS */ |
799 | |
800 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
801 | ewrt = _mm_mul_ps(r00,ewtabscale); |
802 | ewitab = _mm_cvttps_epi32(ewrt); |
803 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
804 | ewitab = _mm_slli_epi32(ewitab,2); |
805 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
806 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
807 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
808 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
809 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
810 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
811 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
812 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
813 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
814 | |
815 | /* LENNARD-JONES DISPERSION/REPULSION */ |
816 | |
817 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
818 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
819 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
820 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
821 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
822 | |
823 | d = _mm_sub_ps(r00,rswitch); |
824 | d = _mm_max_ps(d,_mm_setzero_ps()); |
825 | d2 = _mm_mul_ps(d,d); |
826 | 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))))))); |
827 | |
828 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
829 | |
830 | /* Evaluate switch function */ |
831 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
832 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
833 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
834 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
835 | |
836 | fscal = _mm_add_ps(felec,fvdw); |
837 | |
838 | fscal = _mm_and_ps(fscal,cutoff_mask); |
839 | |
840 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
841 | |
842 | /* Calculate temporary vectorial force */ |
843 | tx = _mm_mul_ps(fscal,dx00); |
844 | ty = _mm_mul_ps(fscal,dy00); |
845 | tz = _mm_mul_ps(fscal,dz00); |
846 | |
847 | /* Update vectorial force */ |
848 | fix0 = _mm_add_ps(fix0,tx); |
849 | fiy0 = _mm_add_ps(fiy0,ty); |
850 | fiz0 = _mm_add_ps(fiz0,tz); |
851 | |
852 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
853 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
854 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
855 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
856 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
857 | |
858 | } |
859 | |
860 | /* Inner loop uses 78 flops */ |
861 | } |
862 | |
863 | /* End of innermost loop */ |
864 | |
865 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
866 | f+i_coord_offset,fshift+i_shift_offset); |
867 | |
868 | /* Increment number of inner iterations */ |
869 | inneriter += j_index_end - j_index_start; |
870 | |
871 | /* Outer loop uses 7 flops */ |
872 | } |
873 | |
874 | /* Increment number of outer iterations */ |
875 | outeriter += nri; |
876 | |
877 | /* Update outer/inner flops */ |
878 | |
879 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*78)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*7 + inneriter *78; |
880 | } |