File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_sse4_1_single.c |
Location: | line 912, column 5 |
Description: | Value stored to 'rvdw' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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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_ElecEwSh_VdwLJSh_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_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 vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwioffset3; |
92 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
93 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
94 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
95 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
96 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
97 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
98 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
99 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
100 | real *charge; |
101 | int nvdwtype; |
102 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
103 | int *vdwtype; |
104 | real *vdwparam; |
105 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
106 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
107 | __m128i ewitab; |
108 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
109 | real *ewtab; |
110 | __m128 dummy_mask,cutoff_mask; |
111 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
112 | __m128 one = _mm_set1_ps(1.0); |
113 | __m128 two = _mm_set1_ps(2.0); |
114 | x = xx[0]; |
115 | f = ff[0]; |
116 | |
117 | nri = nlist->nri; |
118 | iinr = nlist->iinr; |
119 | jindex = nlist->jindex; |
120 | jjnr = nlist->jjnr; |
121 | shiftidx = nlist->shift; |
122 | gid = nlist->gid; |
123 | shiftvec = fr->shift_vec[0]; |
124 | fshift = fr->fshift[0]; |
125 | facel = _mm_set1_ps(fr->epsfac); |
126 | charge = mdatoms->chargeA; |
127 | nvdwtype = fr->ntype; |
128 | vdwparam = fr->nbfp; |
129 | vdwtype = mdatoms->typeA; |
130 | |
131 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
132 | ewtab = fr->ic->tabq_coul_FDV0; |
133 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
134 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
135 | |
136 | /* Setup water-specific parameters */ |
137 | inr = nlist->iinr[0]; |
138 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
139 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
140 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
141 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
142 | |
143 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
144 | rcutoff_scalar = fr->rcoulomb; |
145 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
146 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
147 | |
148 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
149 | rvdw = _mm_set1_ps(fr->rvdw); |
150 | |
151 | /* Avoid stupid compiler warnings */ |
152 | jnrA = jnrB = jnrC = jnrD = 0; |
153 | j_coord_offsetA = 0; |
154 | j_coord_offsetB = 0; |
155 | j_coord_offsetC = 0; |
156 | j_coord_offsetD = 0; |
157 | |
158 | outeriter = 0; |
159 | inneriter = 0; |
160 | |
161 | for(iidx=0;iidx<4*DIM3;iidx++) |
162 | { |
163 | scratch[iidx] = 0.0; |
164 | } |
165 | |
166 | /* Start outer loop over neighborlists */ |
167 | for(iidx=0; iidx<nri; iidx++) |
168 | { |
169 | /* Load shift vector for this list */ |
170 | i_shift_offset = DIM3*shiftidx[iidx]; |
171 | |
172 | /* Load limits for loop over neighbors */ |
173 | j_index_start = jindex[iidx]; |
174 | j_index_end = jindex[iidx+1]; |
175 | |
176 | /* Get outer coordinate index */ |
177 | inr = iinr[iidx]; |
178 | i_coord_offset = DIM3*inr; |
179 | |
180 | /* Load i particle coords and add shift vector */ |
181 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
182 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
183 | |
184 | fix0 = _mm_setzero_ps(); |
185 | fiy0 = _mm_setzero_ps(); |
186 | fiz0 = _mm_setzero_ps(); |
187 | fix1 = _mm_setzero_ps(); |
188 | fiy1 = _mm_setzero_ps(); |
189 | fiz1 = _mm_setzero_ps(); |
190 | fix2 = _mm_setzero_ps(); |
191 | fiy2 = _mm_setzero_ps(); |
192 | fiz2 = _mm_setzero_ps(); |
193 | fix3 = _mm_setzero_ps(); |
194 | fiy3 = _mm_setzero_ps(); |
195 | fiz3 = _mm_setzero_ps(); |
196 | |
197 | /* Reset potential sums */ |
198 | velecsum = _mm_setzero_ps(); |
199 | vvdwsum = _mm_setzero_ps(); |
200 | |
201 | /* Start inner kernel loop */ |
202 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
203 | { |
204 | |
205 | /* Get j neighbor index, and coordinate index */ |
206 | jnrA = jjnr[jidx]; |
207 | jnrB = jjnr[jidx+1]; |
208 | jnrC = jjnr[jidx+2]; |
209 | jnrD = jjnr[jidx+3]; |
210 | j_coord_offsetA = DIM3*jnrA; |
211 | j_coord_offsetB = DIM3*jnrB; |
212 | j_coord_offsetC = DIM3*jnrC; |
213 | j_coord_offsetD = DIM3*jnrD; |
214 | |
215 | /* load j atom coordinates */ |
216 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
217 | x+j_coord_offsetC,x+j_coord_offsetD, |
218 | &jx0,&jy0,&jz0); |
219 | |
220 | /* Calculate displacement vector */ |
221 | dx00 = _mm_sub_ps(ix0,jx0); |
222 | dy00 = _mm_sub_ps(iy0,jy0); |
223 | dz00 = _mm_sub_ps(iz0,jz0); |
224 | dx10 = _mm_sub_ps(ix1,jx0); |
225 | dy10 = _mm_sub_ps(iy1,jy0); |
226 | dz10 = _mm_sub_ps(iz1,jz0); |
227 | dx20 = _mm_sub_ps(ix2,jx0); |
228 | dy20 = _mm_sub_ps(iy2,jy0); |
229 | dz20 = _mm_sub_ps(iz2,jz0); |
230 | dx30 = _mm_sub_ps(ix3,jx0); |
231 | dy30 = _mm_sub_ps(iy3,jy0); |
232 | dz30 = _mm_sub_ps(iz3,jz0); |
233 | |
234 | /* Calculate squared distance and things based on it */ |
235 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
236 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
237 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
238 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
239 | |
240 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
241 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
242 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
243 | |
244 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
245 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
246 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
247 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
248 | |
249 | /* Load parameters for j particles */ |
250 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
251 | charge+jnrC+0,charge+jnrD+0); |
252 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
253 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
254 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
255 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
256 | |
257 | fjx0 = _mm_setzero_ps(); |
258 | fjy0 = _mm_setzero_ps(); |
259 | fjz0 = _mm_setzero_ps(); |
260 | |
261 | /************************** |
262 | * CALCULATE INTERACTIONS * |
263 | **************************/ |
264 | |
265 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
266 | { |
267 | |
268 | /* Compute parameters for interactions between i and j atoms */ |
269 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
270 | vdwparam+vdwioffset0+vdwjidx0B, |
271 | vdwparam+vdwioffset0+vdwjidx0C, |
272 | vdwparam+vdwioffset0+vdwjidx0D, |
273 | &c6_00,&c12_00); |
274 | |
275 | /* LENNARD-JONES DISPERSION/REPULSION */ |
276 | |
277 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
278 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
279 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
280 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) , |
281 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
282 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
283 | |
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 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
288 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
289 | |
290 | fscal = fvdw; |
291 | |
292 | fscal = _mm_and_ps(fscal,cutoff_mask); |
293 | |
294 | /* Calculate temporary vectorial force */ |
295 | tx = _mm_mul_ps(fscal,dx00); |
296 | ty = _mm_mul_ps(fscal,dy00); |
297 | tz = _mm_mul_ps(fscal,dz00); |
298 | |
299 | /* Update vectorial force */ |
300 | fix0 = _mm_add_ps(fix0,tx); |
301 | fiy0 = _mm_add_ps(fiy0,ty); |
302 | fiz0 = _mm_add_ps(fiz0,tz); |
303 | |
304 | fjx0 = _mm_add_ps(fjx0,tx); |
305 | fjy0 = _mm_add_ps(fjy0,ty); |
306 | fjz0 = _mm_add_ps(fjz0,tz); |
307 | |
308 | } |
309 | |
310 | /************************** |
311 | * CALCULATE INTERACTIONS * |
312 | **************************/ |
313 | |
314 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
315 | { |
316 | |
317 | r10 = _mm_mul_ps(rsq10,rinv10); |
318 | |
319 | /* Compute parameters for interactions between i and j atoms */ |
320 | qq10 = _mm_mul_ps(iq1,jq0); |
321 | |
322 | /* EWALD ELECTROSTATICS */ |
323 | |
324 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
325 | ewrt = _mm_mul_ps(r10,ewtabscale); |
326 | ewitab = _mm_cvttps_epi32(ewrt); |
327 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
328 | ewitab = _mm_slli_epi32(ewitab,2); |
329 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
330 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
331 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
332 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
333 | _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); |
334 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
335 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
336 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
337 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
338 | |
339 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
340 | |
341 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
342 | velec = _mm_and_ps(velec,cutoff_mask); |
343 | velecsum = _mm_add_ps(velecsum,velec); |
344 | |
345 | fscal = felec; |
346 | |
347 | fscal = _mm_and_ps(fscal,cutoff_mask); |
348 | |
349 | /* Calculate temporary vectorial force */ |
350 | tx = _mm_mul_ps(fscal,dx10); |
351 | ty = _mm_mul_ps(fscal,dy10); |
352 | tz = _mm_mul_ps(fscal,dz10); |
353 | |
354 | /* Update vectorial force */ |
355 | fix1 = _mm_add_ps(fix1,tx); |
356 | fiy1 = _mm_add_ps(fiy1,ty); |
357 | fiz1 = _mm_add_ps(fiz1,tz); |
358 | |
359 | fjx0 = _mm_add_ps(fjx0,tx); |
360 | fjy0 = _mm_add_ps(fjy0,ty); |
361 | fjz0 = _mm_add_ps(fjz0,tz); |
362 | |
363 | } |
364 | |
365 | /************************** |
366 | * CALCULATE INTERACTIONS * |
367 | **************************/ |
368 | |
369 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
370 | { |
371 | |
372 | r20 = _mm_mul_ps(rsq20,rinv20); |
373 | |
374 | /* Compute parameters for interactions between i and j atoms */ |
375 | qq20 = _mm_mul_ps(iq2,jq0); |
376 | |
377 | /* EWALD ELECTROSTATICS */ |
378 | |
379 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
380 | ewrt = _mm_mul_ps(r20,ewtabscale); |
381 | ewitab = _mm_cvttps_epi32(ewrt); |
382 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
383 | ewitab = _mm_slli_epi32(ewitab,2); |
384 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
385 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
386 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
387 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
388 | _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); |
389 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
390 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
391 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
392 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
393 | |
394 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
395 | |
396 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
397 | velec = _mm_and_ps(velec,cutoff_mask); |
398 | velecsum = _mm_add_ps(velecsum,velec); |
399 | |
400 | fscal = felec; |
401 | |
402 | fscal = _mm_and_ps(fscal,cutoff_mask); |
403 | |
404 | /* Calculate temporary vectorial force */ |
405 | tx = _mm_mul_ps(fscal,dx20); |
406 | ty = _mm_mul_ps(fscal,dy20); |
407 | tz = _mm_mul_ps(fscal,dz20); |
408 | |
409 | /* Update vectorial force */ |
410 | fix2 = _mm_add_ps(fix2,tx); |
411 | fiy2 = _mm_add_ps(fiy2,ty); |
412 | fiz2 = _mm_add_ps(fiz2,tz); |
413 | |
414 | fjx0 = _mm_add_ps(fjx0,tx); |
415 | fjy0 = _mm_add_ps(fjy0,ty); |
416 | fjz0 = _mm_add_ps(fjz0,tz); |
417 | |
418 | } |
419 | |
420 | /************************** |
421 | * CALCULATE INTERACTIONS * |
422 | **************************/ |
423 | |
424 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
425 | { |
426 | |
427 | r30 = _mm_mul_ps(rsq30,rinv30); |
428 | |
429 | /* Compute parameters for interactions between i and j atoms */ |
430 | qq30 = _mm_mul_ps(iq3,jq0); |
431 | |
432 | /* EWALD ELECTROSTATICS */ |
433 | |
434 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
435 | ewrt = _mm_mul_ps(r30,ewtabscale); |
436 | ewitab = _mm_cvttps_epi32(ewrt); |
437 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
438 | ewitab = _mm_slli_epi32(ewitab,2); |
439 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
440 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
441 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
442 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
443 | _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); |
444 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
445 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
446 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec)); |
447 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
448 | |
449 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
450 | |
451 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
452 | velec = _mm_and_ps(velec,cutoff_mask); |
453 | velecsum = _mm_add_ps(velecsum,velec); |
454 | |
455 | fscal = felec; |
456 | |
457 | fscal = _mm_and_ps(fscal,cutoff_mask); |
458 | |
459 | /* Calculate temporary vectorial force */ |
460 | tx = _mm_mul_ps(fscal,dx30); |
461 | ty = _mm_mul_ps(fscal,dy30); |
462 | tz = _mm_mul_ps(fscal,dz30); |
463 | |
464 | /* Update vectorial force */ |
465 | fix3 = _mm_add_ps(fix3,tx); |
466 | fiy3 = _mm_add_ps(fiy3,ty); |
467 | fiz3 = _mm_add_ps(fiz3,tz); |
468 | |
469 | fjx0 = _mm_add_ps(fjx0,tx); |
470 | fjy0 = _mm_add_ps(fjy0,ty); |
471 | fjz0 = _mm_add_ps(fjz0,tz); |
472 | |
473 | } |
474 | |
475 | fjptrA = f+j_coord_offsetA; |
476 | fjptrB = f+j_coord_offsetB; |
477 | fjptrC = f+j_coord_offsetC; |
478 | fjptrD = f+j_coord_offsetD; |
479 | |
480 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
481 | |
482 | /* Inner loop uses 179 flops */ |
483 | } |
484 | |
485 | if(jidx<j_index_end) |
486 | { |
487 | |
488 | /* Get j neighbor index, and coordinate index */ |
489 | jnrlistA = jjnr[jidx]; |
490 | jnrlistB = jjnr[jidx+1]; |
491 | jnrlistC = jjnr[jidx+2]; |
492 | jnrlistD = jjnr[jidx+3]; |
493 | /* Sign of each element will be negative for non-real atoms. |
494 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
495 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
496 | */ |
497 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
498 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
499 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
500 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
501 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
502 | j_coord_offsetA = DIM3*jnrA; |
503 | j_coord_offsetB = DIM3*jnrB; |
504 | j_coord_offsetC = DIM3*jnrC; |
505 | j_coord_offsetD = DIM3*jnrD; |
506 | |
507 | /* load j atom coordinates */ |
508 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
509 | x+j_coord_offsetC,x+j_coord_offsetD, |
510 | &jx0,&jy0,&jz0); |
511 | |
512 | /* Calculate displacement vector */ |
513 | dx00 = _mm_sub_ps(ix0,jx0); |
514 | dy00 = _mm_sub_ps(iy0,jy0); |
515 | dz00 = _mm_sub_ps(iz0,jz0); |
516 | dx10 = _mm_sub_ps(ix1,jx0); |
517 | dy10 = _mm_sub_ps(iy1,jy0); |
518 | dz10 = _mm_sub_ps(iz1,jz0); |
519 | dx20 = _mm_sub_ps(ix2,jx0); |
520 | dy20 = _mm_sub_ps(iy2,jy0); |
521 | dz20 = _mm_sub_ps(iz2,jz0); |
522 | dx30 = _mm_sub_ps(ix3,jx0); |
523 | dy30 = _mm_sub_ps(iy3,jy0); |
524 | dz30 = _mm_sub_ps(iz3,jz0); |
525 | |
526 | /* Calculate squared distance and things based on it */ |
527 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
528 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
529 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
530 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
531 | |
532 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
533 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
534 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
535 | |
536 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
537 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
538 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
539 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
540 | |
541 | /* Load parameters for j particles */ |
542 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
543 | charge+jnrC+0,charge+jnrD+0); |
544 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
545 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
546 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
547 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
548 | |
549 | fjx0 = _mm_setzero_ps(); |
550 | fjy0 = _mm_setzero_ps(); |
551 | fjz0 = _mm_setzero_ps(); |
552 | |
553 | /************************** |
554 | * CALCULATE INTERACTIONS * |
555 | **************************/ |
556 | |
557 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
558 | { |
559 | |
560 | /* Compute parameters for interactions between i and j atoms */ |
561 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
562 | vdwparam+vdwioffset0+vdwjidx0B, |
563 | vdwparam+vdwioffset0+vdwjidx0C, |
564 | vdwparam+vdwioffset0+vdwjidx0D, |
565 | &c6_00,&c12_00); |
566 | |
567 | /* LENNARD-JONES DISPERSION/REPULSION */ |
568 | |
569 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
570 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
571 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
572 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) , |
573 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
574 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
575 | |
576 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
577 | |
578 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
579 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
580 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
581 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
582 | |
583 | fscal = fvdw; |
584 | |
585 | fscal = _mm_and_ps(fscal,cutoff_mask); |
586 | |
587 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
588 | |
589 | /* Calculate temporary vectorial force */ |
590 | tx = _mm_mul_ps(fscal,dx00); |
591 | ty = _mm_mul_ps(fscal,dy00); |
592 | tz = _mm_mul_ps(fscal,dz00); |
593 | |
594 | /* Update vectorial force */ |
595 | fix0 = _mm_add_ps(fix0,tx); |
596 | fiy0 = _mm_add_ps(fiy0,ty); |
597 | fiz0 = _mm_add_ps(fiz0,tz); |
598 | |
599 | fjx0 = _mm_add_ps(fjx0,tx); |
600 | fjy0 = _mm_add_ps(fjy0,ty); |
601 | fjz0 = _mm_add_ps(fjz0,tz); |
602 | |
603 | } |
604 | |
605 | /************************** |
606 | * CALCULATE INTERACTIONS * |
607 | **************************/ |
608 | |
609 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
610 | { |
611 | |
612 | r10 = _mm_mul_ps(rsq10,rinv10); |
613 | r10 = _mm_andnot_ps(dummy_mask,r10); |
614 | |
615 | /* Compute parameters for interactions between i and j atoms */ |
616 | qq10 = _mm_mul_ps(iq1,jq0); |
617 | |
618 | /* EWALD ELECTROSTATICS */ |
619 | |
620 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
621 | ewrt = _mm_mul_ps(r10,ewtabscale); |
622 | ewitab = _mm_cvttps_epi32(ewrt); |
623 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
624 | ewitab = _mm_slli_epi32(ewitab,2); |
625 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
626 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
627 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
628 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
629 | _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); |
630 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
631 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
632 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
633 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
634 | |
635 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
636 | |
637 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
638 | velec = _mm_and_ps(velec,cutoff_mask); |
639 | velec = _mm_andnot_ps(dummy_mask,velec); |
640 | velecsum = _mm_add_ps(velecsum,velec); |
641 | |
642 | fscal = felec; |
643 | |
644 | fscal = _mm_and_ps(fscal,cutoff_mask); |
645 | |
646 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
647 | |
648 | /* Calculate temporary vectorial force */ |
649 | tx = _mm_mul_ps(fscal,dx10); |
650 | ty = _mm_mul_ps(fscal,dy10); |
651 | tz = _mm_mul_ps(fscal,dz10); |
652 | |
653 | /* Update vectorial force */ |
654 | fix1 = _mm_add_ps(fix1,tx); |
655 | fiy1 = _mm_add_ps(fiy1,ty); |
656 | fiz1 = _mm_add_ps(fiz1,tz); |
657 | |
658 | fjx0 = _mm_add_ps(fjx0,tx); |
659 | fjy0 = _mm_add_ps(fjy0,ty); |
660 | fjz0 = _mm_add_ps(fjz0,tz); |
661 | |
662 | } |
663 | |
664 | /************************** |
665 | * CALCULATE INTERACTIONS * |
666 | **************************/ |
667 | |
668 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
669 | { |
670 | |
671 | r20 = _mm_mul_ps(rsq20,rinv20); |
672 | r20 = _mm_andnot_ps(dummy_mask,r20); |
673 | |
674 | /* Compute parameters for interactions between i and j atoms */ |
675 | qq20 = _mm_mul_ps(iq2,jq0); |
676 | |
677 | /* EWALD ELECTROSTATICS */ |
678 | |
679 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
680 | ewrt = _mm_mul_ps(r20,ewtabscale); |
681 | ewitab = _mm_cvttps_epi32(ewrt); |
682 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
683 | ewitab = _mm_slli_epi32(ewitab,2); |
684 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
685 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
686 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
687 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
688 | _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); |
689 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
690 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
691 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
692 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
693 | |
694 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
695 | |
696 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
697 | velec = _mm_and_ps(velec,cutoff_mask); |
698 | velec = _mm_andnot_ps(dummy_mask,velec); |
699 | velecsum = _mm_add_ps(velecsum,velec); |
700 | |
701 | fscal = felec; |
702 | |
703 | fscal = _mm_and_ps(fscal,cutoff_mask); |
704 | |
705 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
706 | |
707 | /* Calculate temporary vectorial force */ |
708 | tx = _mm_mul_ps(fscal,dx20); |
709 | ty = _mm_mul_ps(fscal,dy20); |
710 | tz = _mm_mul_ps(fscal,dz20); |
711 | |
712 | /* Update vectorial force */ |
713 | fix2 = _mm_add_ps(fix2,tx); |
714 | fiy2 = _mm_add_ps(fiy2,ty); |
715 | fiz2 = _mm_add_ps(fiz2,tz); |
716 | |
717 | fjx0 = _mm_add_ps(fjx0,tx); |
718 | fjy0 = _mm_add_ps(fjy0,ty); |
719 | fjz0 = _mm_add_ps(fjz0,tz); |
720 | |
721 | } |
722 | |
723 | /************************** |
724 | * CALCULATE INTERACTIONS * |
725 | **************************/ |
726 | |
727 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
728 | { |
729 | |
730 | r30 = _mm_mul_ps(rsq30,rinv30); |
731 | r30 = _mm_andnot_ps(dummy_mask,r30); |
732 | |
733 | /* Compute parameters for interactions between i and j atoms */ |
734 | qq30 = _mm_mul_ps(iq3,jq0); |
735 | |
736 | /* EWALD ELECTROSTATICS */ |
737 | |
738 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
739 | ewrt = _mm_mul_ps(r30,ewtabscale); |
740 | ewitab = _mm_cvttps_epi32(ewrt); |
741 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
742 | ewitab = _mm_slli_epi32(ewitab,2); |
743 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
744 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
745 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
746 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
747 | _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); |
748 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
749 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
750 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec)); |
751 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
752 | |
753 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
754 | |
755 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
756 | velec = _mm_and_ps(velec,cutoff_mask); |
757 | velec = _mm_andnot_ps(dummy_mask,velec); |
758 | velecsum = _mm_add_ps(velecsum,velec); |
759 | |
760 | fscal = felec; |
761 | |
762 | fscal = _mm_and_ps(fscal,cutoff_mask); |
763 | |
764 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
765 | |
766 | /* Calculate temporary vectorial force */ |
767 | tx = _mm_mul_ps(fscal,dx30); |
768 | ty = _mm_mul_ps(fscal,dy30); |
769 | tz = _mm_mul_ps(fscal,dz30); |
770 | |
771 | /* Update vectorial force */ |
772 | fix3 = _mm_add_ps(fix3,tx); |
773 | fiy3 = _mm_add_ps(fiy3,ty); |
774 | fiz3 = _mm_add_ps(fiz3,tz); |
775 | |
776 | fjx0 = _mm_add_ps(fjx0,tx); |
777 | fjy0 = _mm_add_ps(fjy0,ty); |
778 | fjz0 = _mm_add_ps(fjz0,tz); |
779 | |
780 | } |
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 | |
787 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
788 | |
789 | /* Inner loop uses 182 flops */ |
790 | } |
791 | |
792 | /* End of innermost loop */ |
793 | |
794 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
795 | f+i_coord_offset,fshift+i_shift_offset); |
796 | |
797 | ggid = gid[iidx]; |
798 | /* Update potential energies */ |
799 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
800 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
801 | |
802 | /* Increment number of inner iterations */ |
803 | inneriter += j_index_end - j_index_start; |
804 | |
805 | /* Outer loop uses 26 flops */ |
806 | } |
807 | |
808 | /* Increment number of outer iterations */ |
809 | outeriter += nri; |
810 | |
811 | /* Update outer/inner flops */ |
812 | |
813 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*182)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*26 + inneriter *182; |
814 | } |
815 | /* |
816 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sse4_1_single |
817 | * Electrostatics interaction: Ewald |
818 | * VdW interaction: LennardJones |
819 | * Geometry: Water4-Particle |
820 | * Calculate force/pot: Force |
821 | */ |
822 | void |
823 | nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sse4_1_single |
824 | (t_nblist * gmx_restrict nlist, |
825 | rvec * gmx_restrict xx, |
826 | rvec * gmx_restrict ff, |
827 | t_forcerec * gmx_restrict fr, |
828 | t_mdatoms * gmx_restrict mdatoms, |
829 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
830 | t_nrnb * gmx_restrict nrnb) |
831 | { |
832 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
833 | * just 0 for non-waters. |
834 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
835 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
836 | */ |
837 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
838 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
839 | int jnrA,jnrB,jnrC,jnrD; |
840 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
841 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
842 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
843 | real rcutoff_scalar; |
844 | real *shiftvec,*fshift,*x,*f; |
845 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
846 | real scratch[4*DIM3]; |
847 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
848 | int vdwioffset0; |
849 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
850 | int vdwioffset1; |
851 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
852 | int vdwioffset2; |
853 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
854 | int vdwioffset3; |
855 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
856 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
857 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
858 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
859 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
860 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
861 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
862 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
863 | real *charge; |
864 | int nvdwtype; |
865 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
866 | int *vdwtype; |
867 | real *vdwparam; |
868 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
869 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
870 | __m128i ewitab; |
871 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
872 | real *ewtab; |
873 | __m128 dummy_mask,cutoff_mask; |
874 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
875 | __m128 one = _mm_set1_ps(1.0); |
876 | __m128 two = _mm_set1_ps(2.0); |
877 | x = xx[0]; |
878 | f = ff[0]; |
879 | |
880 | nri = nlist->nri; |
881 | iinr = nlist->iinr; |
882 | jindex = nlist->jindex; |
883 | jjnr = nlist->jjnr; |
884 | shiftidx = nlist->shift; |
885 | gid = nlist->gid; |
886 | shiftvec = fr->shift_vec[0]; |
887 | fshift = fr->fshift[0]; |
888 | facel = _mm_set1_ps(fr->epsfac); |
889 | charge = mdatoms->chargeA; |
890 | nvdwtype = fr->ntype; |
891 | vdwparam = fr->nbfp; |
892 | vdwtype = mdatoms->typeA; |
893 | |
894 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
895 | ewtab = fr->ic->tabq_coul_F; |
896 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
897 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
898 | |
899 | /* Setup water-specific parameters */ |
900 | inr = nlist->iinr[0]; |
901 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
902 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
903 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
904 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
905 | |
906 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
907 | rcutoff_scalar = fr->rcoulomb; |
908 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
909 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
910 | |
911 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
912 | rvdw = _mm_set1_ps(fr->rvdw); |
Value stored to 'rvdw' is never read | |
913 | |
914 | /* Avoid stupid compiler warnings */ |
915 | jnrA = jnrB = jnrC = jnrD = 0; |
916 | j_coord_offsetA = 0; |
917 | j_coord_offsetB = 0; |
918 | j_coord_offsetC = 0; |
919 | j_coord_offsetD = 0; |
920 | |
921 | outeriter = 0; |
922 | inneriter = 0; |
923 | |
924 | for(iidx=0;iidx<4*DIM3;iidx++) |
925 | { |
926 | scratch[iidx] = 0.0; |
927 | } |
928 | |
929 | /* Start outer loop over neighborlists */ |
930 | for(iidx=0; iidx<nri; iidx++) |
931 | { |
932 | /* Load shift vector for this list */ |
933 | i_shift_offset = DIM3*shiftidx[iidx]; |
934 | |
935 | /* Load limits for loop over neighbors */ |
936 | j_index_start = jindex[iidx]; |
937 | j_index_end = jindex[iidx+1]; |
938 | |
939 | /* Get outer coordinate index */ |
940 | inr = iinr[iidx]; |
941 | i_coord_offset = DIM3*inr; |
942 | |
943 | /* Load i particle coords and add shift vector */ |
944 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
945 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
946 | |
947 | fix0 = _mm_setzero_ps(); |
948 | fiy0 = _mm_setzero_ps(); |
949 | fiz0 = _mm_setzero_ps(); |
950 | fix1 = _mm_setzero_ps(); |
951 | fiy1 = _mm_setzero_ps(); |
952 | fiz1 = _mm_setzero_ps(); |
953 | fix2 = _mm_setzero_ps(); |
954 | fiy2 = _mm_setzero_ps(); |
955 | fiz2 = _mm_setzero_ps(); |
956 | fix3 = _mm_setzero_ps(); |
957 | fiy3 = _mm_setzero_ps(); |
958 | fiz3 = _mm_setzero_ps(); |
959 | |
960 | /* Start inner kernel loop */ |
961 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
962 | { |
963 | |
964 | /* Get j neighbor index, and coordinate index */ |
965 | jnrA = jjnr[jidx]; |
966 | jnrB = jjnr[jidx+1]; |
967 | jnrC = jjnr[jidx+2]; |
968 | jnrD = jjnr[jidx+3]; |
969 | j_coord_offsetA = DIM3*jnrA; |
970 | j_coord_offsetB = DIM3*jnrB; |
971 | j_coord_offsetC = DIM3*jnrC; |
972 | j_coord_offsetD = DIM3*jnrD; |
973 | |
974 | /* load j atom coordinates */ |
975 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
976 | x+j_coord_offsetC,x+j_coord_offsetD, |
977 | &jx0,&jy0,&jz0); |
978 | |
979 | /* Calculate displacement vector */ |
980 | dx00 = _mm_sub_ps(ix0,jx0); |
981 | dy00 = _mm_sub_ps(iy0,jy0); |
982 | dz00 = _mm_sub_ps(iz0,jz0); |
983 | dx10 = _mm_sub_ps(ix1,jx0); |
984 | dy10 = _mm_sub_ps(iy1,jy0); |
985 | dz10 = _mm_sub_ps(iz1,jz0); |
986 | dx20 = _mm_sub_ps(ix2,jx0); |
987 | dy20 = _mm_sub_ps(iy2,jy0); |
988 | dz20 = _mm_sub_ps(iz2,jz0); |
989 | dx30 = _mm_sub_ps(ix3,jx0); |
990 | dy30 = _mm_sub_ps(iy3,jy0); |
991 | dz30 = _mm_sub_ps(iz3,jz0); |
992 | |
993 | /* Calculate squared distance and things based on it */ |
994 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
995 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
996 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
997 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
998 | |
999 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1000 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1001 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1002 | |
1003 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
1004 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1005 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1006 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
1007 | |
1008 | /* Load parameters for j particles */ |
1009 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1010 | charge+jnrC+0,charge+jnrD+0); |
1011 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1012 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1013 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1014 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1015 | |
1016 | fjx0 = _mm_setzero_ps(); |
1017 | fjy0 = _mm_setzero_ps(); |
1018 | fjz0 = _mm_setzero_ps(); |
1019 | |
1020 | /************************** |
1021 | * CALCULATE INTERACTIONS * |
1022 | **************************/ |
1023 | |
1024 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1025 | { |
1026 | |
1027 | /* Compute parameters for interactions between i and j atoms */ |
1028 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1029 | vdwparam+vdwioffset0+vdwjidx0B, |
1030 | vdwparam+vdwioffset0+vdwjidx0C, |
1031 | vdwparam+vdwioffset0+vdwjidx0D, |
1032 | &c6_00,&c12_00); |
1033 | |
1034 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1035 | |
1036 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1037 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1038 | |
1039 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1040 | |
1041 | fscal = fvdw; |
1042 | |
1043 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1044 | |
1045 | /* Calculate temporary vectorial force */ |
1046 | tx = _mm_mul_ps(fscal,dx00); |
1047 | ty = _mm_mul_ps(fscal,dy00); |
1048 | tz = _mm_mul_ps(fscal,dz00); |
1049 | |
1050 | /* Update vectorial force */ |
1051 | fix0 = _mm_add_ps(fix0,tx); |
1052 | fiy0 = _mm_add_ps(fiy0,ty); |
1053 | fiz0 = _mm_add_ps(fiz0,tz); |
1054 | |
1055 | fjx0 = _mm_add_ps(fjx0,tx); |
1056 | fjy0 = _mm_add_ps(fjy0,ty); |
1057 | fjz0 = _mm_add_ps(fjz0,tz); |
1058 | |
1059 | } |
1060 | |
1061 | /************************** |
1062 | * CALCULATE INTERACTIONS * |
1063 | **************************/ |
1064 | |
1065 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1066 | { |
1067 | |
1068 | r10 = _mm_mul_ps(rsq10,rinv10); |
1069 | |
1070 | /* Compute parameters for interactions between i and j atoms */ |
1071 | qq10 = _mm_mul_ps(iq1,jq0); |
1072 | |
1073 | /* EWALD ELECTROSTATICS */ |
1074 | |
1075 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1076 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1077 | ewitab = _mm_cvttps_epi32(ewrt); |
1078 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1079 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1080 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1081 | &ewtabF,&ewtabFn); |
1082 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1083 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1084 | |
1085 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1086 | |
1087 | fscal = felec; |
1088 | |
1089 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1090 | |
1091 | /* Calculate temporary vectorial force */ |
1092 | tx = _mm_mul_ps(fscal,dx10); |
1093 | ty = _mm_mul_ps(fscal,dy10); |
1094 | tz = _mm_mul_ps(fscal,dz10); |
1095 | |
1096 | /* Update vectorial force */ |
1097 | fix1 = _mm_add_ps(fix1,tx); |
1098 | fiy1 = _mm_add_ps(fiy1,ty); |
1099 | fiz1 = _mm_add_ps(fiz1,tz); |
1100 | |
1101 | fjx0 = _mm_add_ps(fjx0,tx); |
1102 | fjy0 = _mm_add_ps(fjy0,ty); |
1103 | fjz0 = _mm_add_ps(fjz0,tz); |
1104 | |
1105 | } |
1106 | |
1107 | /************************** |
1108 | * CALCULATE INTERACTIONS * |
1109 | **************************/ |
1110 | |
1111 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1112 | { |
1113 | |
1114 | r20 = _mm_mul_ps(rsq20,rinv20); |
1115 | |
1116 | /* Compute parameters for interactions between i and j atoms */ |
1117 | qq20 = _mm_mul_ps(iq2,jq0); |
1118 | |
1119 | /* EWALD ELECTROSTATICS */ |
1120 | |
1121 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1122 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1123 | ewitab = _mm_cvttps_epi32(ewrt); |
1124 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1125 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1126 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1127 | &ewtabF,&ewtabFn); |
1128 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1129 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1130 | |
1131 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1132 | |
1133 | fscal = felec; |
1134 | |
1135 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1136 | |
1137 | /* Calculate temporary vectorial force */ |
1138 | tx = _mm_mul_ps(fscal,dx20); |
1139 | ty = _mm_mul_ps(fscal,dy20); |
1140 | tz = _mm_mul_ps(fscal,dz20); |
1141 | |
1142 | /* Update vectorial force */ |
1143 | fix2 = _mm_add_ps(fix2,tx); |
1144 | fiy2 = _mm_add_ps(fiy2,ty); |
1145 | fiz2 = _mm_add_ps(fiz2,tz); |
1146 | |
1147 | fjx0 = _mm_add_ps(fjx0,tx); |
1148 | fjy0 = _mm_add_ps(fjy0,ty); |
1149 | fjz0 = _mm_add_ps(fjz0,tz); |
1150 | |
1151 | } |
1152 | |
1153 | /************************** |
1154 | * CALCULATE INTERACTIONS * |
1155 | **************************/ |
1156 | |
1157 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
1158 | { |
1159 | |
1160 | r30 = _mm_mul_ps(rsq30,rinv30); |
1161 | |
1162 | /* Compute parameters for interactions between i and j atoms */ |
1163 | qq30 = _mm_mul_ps(iq3,jq0); |
1164 | |
1165 | /* EWALD ELECTROSTATICS */ |
1166 | |
1167 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1168 | ewrt = _mm_mul_ps(r30,ewtabscale); |
1169 | ewitab = _mm_cvttps_epi32(ewrt); |
1170 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1171 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1172 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1173 | &ewtabF,&ewtabFn); |
1174 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1175 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
1176 | |
1177 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
1178 | |
1179 | fscal = felec; |
1180 | |
1181 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1182 | |
1183 | /* Calculate temporary vectorial force */ |
1184 | tx = _mm_mul_ps(fscal,dx30); |
1185 | ty = _mm_mul_ps(fscal,dy30); |
1186 | tz = _mm_mul_ps(fscal,dz30); |
1187 | |
1188 | /* Update vectorial force */ |
1189 | fix3 = _mm_add_ps(fix3,tx); |
1190 | fiy3 = _mm_add_ps(fiy3,ty); |
1191 | fiz3 = _mm_add_ps(fiz3,tz); |
1192 | |
1193 | fjx0 = _mm_add_ps(fjx0,tx); |
1194 | fjy0 = _mm_add_ps(fjy0,ty); |
1195 | fjz0 = _mm_add_ps(fjz0,tz); |
1196 | |
1197 | } |
1198 | |
1199 | fjptrA = f+j_coord_offsetA; |
1200 | fjptrB = f+j_coord_offsetB; |
1201 | fjptrC = f+j_coord_offsetC; |
1202 | fjptrD = f+j_coord_offsetD; |
1203 | |
1204 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1205 | |
1206 | /* Inner loop uses 147 flops */ |
1207 | } |
1208 | |
1209 | if(jidx<j_index_end) |
1210 | { |
1211 | |
1212 | /* Get j neighbor index, and coordinate index */ |
1213 | jnrlistA = jjnr[jidx]; |
1214 | jnrlistB = jjnr[jidx+1]; |
1215 | jnrlistC = jjnr[jidx+2]; |
1216 | jnrlistD = jjnr[jidx+3]; |
1217 | /* Sign of each element will be negative for non-real atoms. |
1218 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1219 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1220 | */ |
1221 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1222 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1223 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1224 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1225 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1226 | j_coord_offsetA = DIM3*jnrA; |
1227 | j_coord_offsetB = DIM3*jnrB; |
1228 | j_coord_offsetC = DIM3*jnrC; |
1229 | j_coord_offsetD = DIM3*jnrD; |
1230 | |
1231 | /* load j atom coordinates */ |
1232 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1233 | x+j_coord_offsetC,x+j_coord_offsetD, |
1234 | &jx0,&jy0,&jz0); |
1235 | |
1236 | /* Calculate displacement vector */ |
1237 | dx00 = _mm_sub_ps(ix0,jx0); |
1238 | dy00 = _mm_sub_ps(iy0,jy0); |
1239 | dz00 = _mm_sub_ps(iz0,jz0); |
1240 | dx10 = _mm_sub_ps(ix1,jx0); |
1241 | dy10 = _mm_sub_ps(iy1,jy0); |
1242 | dz10 = _mm_sub_ps(iz1,jz0); |
1243 | dx20 = _mm_sub_ps(ix2,jx0); |
1244 | dy20 = _mm_sub_ps(iy2,jy0); |
1245 | dz20 = _mm_sub_ps(iz2,jz0); |
1246 | dx30 = _mm_sub_ps(ix3,jx0); |
1247 | dy30 = _mm_sub_ps(iy3,jy0); |
1248 | dz30 = _mm_sub_ps(iz3,jz0); |
1249 | |
1250 | /* Calculate squared distance and things based on it */ |
1251 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1252 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1253 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1254 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
1255 | |
1256 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1257 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1258 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1259 | |
1260 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
1261 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1262 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1263 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
1264 | |
1265 | /* Load parameters for j particles */ |
1266 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1267 | charge+jnrC+0,charge+jnrD+0); |
1268 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1269 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1270 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1271 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1272 | |
1273 | fjx0 = _mm_setzero_ps(); |
1274 | fjy0 = _mm_setzero_ps(); |
1275 | fjz0 = _mm_setzero_ps(); |
1276 | |
1277 | /************************** |
1278 | * CALCULATE INTERACTIONS * |
1279 | **************************/ |
1280 | |
1281 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1282 | { |
1283 | |
1284 | /* Compute parameters for interactions between i and j atoms */ |
1285 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1286 | vdwparam+vdwioffset0+vdwjidx0B, |
1287 | vdwparam+vdwioffset0+vdwjidx0C, |
1288 | vdwparam+vdwioffset0+vdwjidx0D, |
1289 | &c6_00,&c12_00); |
1290 | |
1291 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1292 | |
1293 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1294 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1295 | |
1296 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1297 | |
1298 | fscal = fvdw; |
1299 | |
1300 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1301 | |
1302 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1303 | |
1304 | /* Calculate temporary vectorial force */ |
1305 | tx = _mm_mul_ps(fscal,dx00); |
1306 | ty = _mm_mul_ps(fscal,dy00); |
1307 | tz = _mm_mul_ps(fscal,dz00); |
1308 | |
1309 | /* Update vectorial force */ |
1310 | fix0 = _mm_add_ps(fix0,tx); |
1311 | fiy0 = _mm_add_ps(fiy0,ty); |
1312 | fiz0 = _mm_add_ps(fiz0,tz); |
1313 | |
1314 | fjx0 = _mm_add_ps(fjx0,tx); |
1315 | fjy0 = _mm_add_ps(fjy0,ty); |
1316 | fjz0 = _mm_add_ps(fjz0,tz); |
1317 | |
1318 | } |
1319 | |
1320 | /************************** |
1321 | * CALCULATE INTERACTIONS * |
1322 | **************************/ |
1323 | |
1324 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1325 | { |
1326 | |
1327 | r10 = _mm_mul_ps(rsq10,rinv10); |
1328 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1329 | |
1330 | /* Compute parameters for interactions between i and j atoms */ |
1331 | qq10 = _mm_mul_ps(iq1,jq0); |
1332 | |
1333 | /* EWALD ELECTROSTATICS */ |
1334 | |
1335 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1336 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1337 | ewitab = _mm_cvttps_epi32(ewrt); |
1338 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1339 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1340 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1341 | &ewtabF,&ewtabFn); |
1342 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1343 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1344 | |
1345 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1346 | |
1347 | fscal = felec; |
1348 | |
1349 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1350 | |
1351 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1352 | |
1353 | /* Calculate temporary vectorial force */ |
1354 | tx = _mm_mul_ps(fscal,dx10); |
1355 | ty = _mm_mul_ps(fscal,dy10); |
1356 | tz = _mm_mul_ps(fscal,dz10); |
1357 | |
1358 | /* Update vectorial force */ |
1359 | fix1 = _mm_add_ps(fix1,tx); |
1360 | fiy1 = _mm_add_ps(fiy1,ty); |
1361 | fiz1 = _mm_add_ps(fiz1,tz); |
1362 | |
1363 | fjx0 = _mm_add_ps(fjx0,tx); |
1364 | fjy0 = _mm_add_ps(fjy0,ty); |
1365 | fjz0 = _mm_add_ps(fjz0,tz); |
1366 | |
1367 | } |
1368 | |
1369 | /************************** |
1370 | * CALCULATE INTERACTIONS * |
1371 | **************************/ |
1372 | |
1373 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1374 | { |
1375 | |
1376 | r20 = _mm_mul_ps(rsq20,rinv20); |
1377 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1378 | |
1379 | /* Compute parameters for interactions between i and j atoms */ |
1380 | qq20 = _mm_mul_ps(iq2,jq0); |
1381 | |
1382 | /* EWALD ELECTROSTATICS */ |
1383 | |
1384 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1385 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1386 | ewitab = _mm_cvttps_epi32(ewrt); |
1387 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1388 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1389 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1390 | &ewtabF,&ewtabFn); |
1391 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1392 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1393 | |
1394 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1395 | |
1396 | fscal = felec; |
1397 | |
1398 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1399 | |
1400 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1401 | |
1402 | /* Calculate temporary vectorial force */ |
1403 | tx = _mm_mul_ps(fscal,dx20); |
1404 | ty = _mm_mul_ps(fscal,dy20); |
1405 | tz = _mm_mul_ps(fscal,dz20); |
1406 | |
1407 | /* Update vectorial force */ |
1408 | fix2 = _mm_add_ps(fix2,tx); |
1409 | fiy2 = _mm_add_ps(fiy2,ty); |
1410 | fiz2 = _mm_add_ps(fiz2,tz); |
1411 | |
1412 | fjx0 = _mm_add_ps(fjx0,tx); |
1413 | fjy0 = _mm_add_ps(fjy0,ty); |
1414 | fjz0 = _mm_add_ps(fjz0,tz); |
1415 | |
1416 | } |
1417 | |
1418 | /************************** |
1419 | * CALCULATE INTERACTIONS * |
1420 | **************************/ |
1421 | |
1422 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
1423 | { |
1424 | |
1425 | r30 = _mm_mul_ps(rsq30,rinv30); |
1426 | r30 = _mm_andnot_ps(dummy_mask,r30); |
1427 | |
1428 | /* Compute parameters for interactions between i and j atoms */ |
1429 | qq30 = _mm_mul_ps(iq3,jq0); |
1430 | |
1431 | /* EWALD ELECTROSTATICS */ |
1432 | |
1433 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1434 | ewrt = _mm_mul_ps(r30,ewtabscale); |
1435 | ewitab = _mm_cvttps_epi32(ewrt); |
1436 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1437 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1438 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1439 | &ewtabF,&ewtabFn); |
1440 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1441 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
1442 | |
1443 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
1444 | |
1445 | fscal = felec; |
1446 | |
1447 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1448 | |
1449 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1450 | |
1451 | /* Calculate temporary vectorial force */ |
1452 | tx = _mm_mul_ps(fscal,dx30); |
1453 | ty = _mm_mul_ps(fscal,dy30); |
1454 | tz = _mm_mul_ps(fscal,dz30); |
1455 | |
1456 | /* Update vectorial force */ |
1457 | fix3 = _mm_add_ps(fix3,tx); |
1458 | fiy3 = _mm_add_ps(fiy3,ty); |
1459 | fiz3 = _mm_add_ps(fiz3,tz); |
1460 | |
1461 | fjx0 = _mm_add_ps(fjx0,tx); |
1462 | fjy0 = _mm_add_ps(fjy0,ty); |
1463 | fjz0 = _mm_add_ps(fjz0,tz); |
1464 | |
1465 | } |
1466 | |
1467 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1468 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1469 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1470 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1471 | |
1472 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1473 | |
1474 | /* Inner loop uses 150 flops */ |
1475 | } |
1476 | |
1477 | /* End of innermost loop */ |
1478 | |
1479 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1480 | f+i_coord_offset,fshift+i_shift_offset); |
1481 | |
1482 | /* Increment number of inner iterations */ |
1483 | inneriter += j_index_end - j_index_start; |
1484 | |
1485 | /* Outer loop uses 24 flops */ |
1486 | } |
1487 | |
1488 | /* Increment number of outer iterations */ |
1489 | outeriter += nri; |
1490 | |
1491 | /* Update outer/inner flops */ |
1492 | |
1493 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*24 + inneriter *150; |
1494 | } |