File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_sse4_1_single.c |
Location: | line 824, column 5 |
Description: | Value stored to 'sh_vdw_invrcut6' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_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 vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
94 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
95 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
96 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
97 | real *charge; |
98 | int nvdwtype; |
99 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
100 | int *vdwtype; |
101 | real *vdwparam; |
102 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
103 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
104 | __m128i ewitab; |
105 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
106 | real *ewtab; |
107 | __m128 dummy_mask,cutoff_mask; |
108 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
109 | __m128 one = _mm_set1_ps(1.0); |
110 | __m128 two = _mm_set1_ps(2.0); |
111 | x = xx[0]; |
112 | f = ff[0]; |
113 | |
114 | nri = nlist->nri; |
115 | iinr = nlist->iinr; |
116 | jindex = nlist->jindex; |
117 | jjnr = nlist->jjnr; |
118 | shiftidx = nlist->shift; |
119 | gid = nlist->gid; |
120 | shiftvec = fr->shift_vec[0]; |
121 | fshift = fr->fshift[0]; |
122 | facel = _mm_set1_ps(fr->epsfac); |
123 | charge = mdatoms->chargeA; |
124 | nvdwtype = fr->ntype; |
125 | vdwparam = fr->nbfp; |
126 | vdwtype = mdatoms->typeA; |
127 | |
128 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
129 | ewtab = fr->ic->tabq_coul_FDV0; |
130 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
131 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
132 | |
133 | /* Setup water-specific parameters */ |
134 | inr = nlist->iinr[0]; |
135 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
136 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
137 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
138 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
139 | |
140 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
141 | rcutoff_scalar = fr->rcoulomb; |
142 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
143 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
144 | |
145 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
146 | rvdw = _mm_set1_ps(fr->rvdw); |
147 | |
148 | /* Avoid stupid compiler warnings */ |
149 | jnrA = jnrB = jnrC = jnrD = 0; |
150 | j_coord_offsetA = 0; |
151 | j_coord_offsetB = 0; |
152 | j_coord_offsetC = 0; |
153 | j_coord_offsetD = 0; |
154 | |
155 | outeriter = 0; |
156 | inneriter = 0; |
157 | |
158 | for(iidx=0;iidx<4*DIM3;iidx++) |
159 | { |
160 | scratch[iidx] = 0.0; |
161 | } |
162 | |
163 | /* Start outer loop over neighborlists */ |
164 | for(iidx=0; iidx<nri; iidx++) |
165 | { |
166 | /* Load shift vector for this list */ |
167 | i_shift_offset = DIM3*shiftidx[iidx]; |
168 | |
169 | /* Load limits for loop over neighbors */ |
170 | j_index_start = jindex[iidx]; |
171 | j_index_end = jindex[iidx+1]; |
172 | |
173 | /* Get outer coordinate index */ |
174 | inr = iinr[iidx]; |
175 | i_coord_offset = DIM3*inr; |
176 | |
177 | /* Load i particle coords and add shift vector */ |
178 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
179 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
180 | |
181 | fix0 = _mm_setzero_ps(); |
182 | fiy0 = _mm_setzero_ps(); |
183 | fiz0 = _mm_setzero_ps(); |
184 | fix1 = _mm_setzero_ps(); |
185 | fiy1 = _mm_setzero_ps(); |
186 | fiz1 = _mm_setzero_ps(); |
187 | fix2 = _mm_setzero_ps(); |
188 | fiy2 = _mm_setzero_ps(); |
189 | fiz2 = _mm_setzero_ps(); |
190 | |
191 | /* Reset potential sums */ |
192 | velecsum = _mm_setzero_ps(); |
193 | vvdwsum = _mm_setzero_ps(); |
194 | |
195 | /* Start inner kernel loop */ |
196 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
197 | { |
198 | |
199 | /* Get j neighbor index, and coordinate index */ |
200 | jnrA = jjnr[jidx]; |
201 | jnrB = jjnr[jidx+1]; |
202 | jnrC = jjnr[jidx+2]; |
203 | jnrD = jjnr[jidx+3]; |
204 | j_coord_offsetA = DIM3*jnrA; |
205 | j_coord_offsetB = DIM3*jnrB; |
206 | j_coord_offsetC = DIM3*jnrC; |
207 | j_coord_offsetD = DIM3*jnrD; |
208 | |
209 | /* load j atom coordinates */ |
210 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
211 | x+j_coord_offsetC,x+j_coord_offsetD, |
212 | &jx0,&jy0,&jz0); |
213 | |
214 | /* Calculate displacement vector */ |
215 | dx00 = _mm_sub_ps(ix0,jx0); |
216 | dy00 = _mm_sub_ps(iy0,jy0); |
217 | dz00 = _mm_sub_ps(iz0,jz0); |
218 | dx10 = _mm_sub_ps(ix1,jx0); |
219 | dy10 = _mm_sub_ps(iy1,jy0); |
220 | dz10 = _mm_sub_ps(iz1,jz0); |
221 | dx20 = _mm_sub_ps(ix2,jx0); |
222 | dy20 = _mm_sub_ps(iy2,jy0); |
223 | dz20 = _mm_sub_ps(iz2,jz0); |
224 | |
225 | /* Calculate squared distance and things based on it */ |
226 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
227 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
228 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
229 | |
230 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
231 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
232 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
233 | |
234 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
235 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
236 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
237 | |
238 | /* Load parameters for j particles */ |
239 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
240 | charge+jnrC+0,charge+jnrD+0); |
241 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
242 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
243 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
244 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
245 | |
246 | fjx0 = _mm_setzero_ps(); |
247 | fjy0 = _mm_setzero_ps(); |
248 | fjz0 = _mm_setzero_ps(); |
249 | |
250 | /************************** |
251 | * CALCULATE INTERACTIONS * |
252 | **************************/ |
253 | |
254 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
255 | { |
256 | |
257 | r00 = _mm_mul_ps(rsq00,rinv00); |
258 | |
259 | /* Compute parameters for interactions between i and j atoms */ |
260 | qq00 = _mm_mul_ps(iq0,jq0); |
261 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
262 | vdwparam+vdwioffset0+vdwjidx0B, |
263 | vdwparam+vdwioffset0+vdwjidx0C, |
264 | vdwparam+vdwioffset0+vdwjidx0D, |
265 | &c6_00,&c12_00); |
266 | |
267 | /* EWALD ELECTROSTATICS */ |
268 | |
269 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
270 | ewrt = _mm_mul_ps(r00,ewtabscale); |
271 | ewitab = _mm_cvttps_epi32(ewrt); |
272 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
273 | ewitab = _mm_slli_epi32(ewitab,2); |
274 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
275 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
276 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
277 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
278 | _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); |
279 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
280 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
281 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
282 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
283 | |
284 | /* LENNARD-JONES DISPERSION/REPULSION */ |
285 | |
286 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
287 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
288 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
289 | 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) , |
290 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
291 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
292 | |
293 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
294 | |
295 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
296 | velec = _mm_and_ps(velec,cutoff_mask); |
297 | velecsum = _mm_add_ps(velecsum,velec); |
298 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
299 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
300 | |
301 | fscal = _mm_add_ps(felec,fvdw); |
302 | |
303 | fscal = _mm_and_ps(fscal,cutoff_mask); |
304 | |
305 | /* Calculate temporary vectorial force */ |
306 | tx = _mm_mul_ps(fscal,dx00); |
307 | ty = _mm_mul_ps(fscal,dy00); |
308 | tz = _mm_mul_ps(fscal,dz00); |
309 | |
310 | /* Update vectorial force */ |
311 | fix0 = _mm_add_ps(fix0,tx); |
312 | fiy0 = _mm_add_ps(fiy0,ty); |
313 | fiz0 = _mm_add_ps(fiz0,tz); |
314 | |
315 | fjx0 = _mm_add_ps(fjx0,tx); |
316 | fjy0 = _mm_add_ps(fjy0,ty); |
317 | fjz0 = _mm_add_ps(fjz0,tz); |
318 | |
319 | } |
320 | |
321 | /************************** |
322 | * CALCULATE INTERACTIONS * |
323 | **************************/ |
324 | |
325 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
326 | { |
327 | |
328 | r10 = _mm_mul_ps(rsq10,rinv10); |
329 | |
330 | /* Compute parameters for interactions between i and j atoms */ |
331 | qq10 = _mm_mul_ps(iq1,jq0); |
332 | |
333 | /* EWALD ELECTROSTATICS */ |
334 | |
335 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
336 | ewrt = _mm_mul_ps(r10,ewtabscale); |
337 | ewitab = _mm_cvttps_epi32(ewrt); |
338 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
339 | ewitab = _mm_slli_epi32(ewitab,2); |
340 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
341 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
342 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
343 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
344 | _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); |
345 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
346 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
347 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
348 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
349 | |
350 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
351 | |
352 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
353 | velec = _mm_and_ps(velec,cutoff_mask); |
354 | velecsum = _mm_add_ps(velecsum,velec); |
355 | |
356 | fscal = felec; |
357 | |
358 | fscal = _mm_and_ps(fscal,cutoff_mask); |
359 | |
360 | /* Calculate temporary vectorial force */ |
361 | tx = _mm_mul_ps(fscal,dx10); |
362 | ty = _mm_mul_ps(fscal,dy10); |
363 | tz = _mm_mul_ps(fscal,dz10); |
364 | |
365 | /* Update vectorial force */ |
366 | fix1 = _mm_add_ps(fix1,tx); |
367 | fiy1 = _mm_add_ps(fiy1,ty); |
368 | fiz1 = _mm_add_ps(fiz1,tz); |
369 | |
370 | fjx0 = _mm_add_ps(fjx0,tx); |
371 | fjy0 = _mm_add_ps(fjy0,ty); |
372 | fjz0 = _mm_add_ps(fjz0,tz); |
373 | |
374 | } |
375 | |
376 | /************************** |
377 | * CALCULATE INTERACTIONS * |
378 | **************************/ |
379 | |
380 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
381 | { |
382 | |
383 | r20 = _mm_mul_ps(rsq20,rinv20); |
384 | |
385 | /* Compute parameters for interactions between i and j atoms */ |
386 | qq20 = _mm_mul_ps(iq2,jq0); |
387 | |
388 | /* EWALD ELECTROSTATICS */ |
389 | |
390 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
391 | ewrt = _mm_mul_ps(r20,ewtabscale); |
392 | ewitab = _mm_cvttps_epi32(ewrt); |
393 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
394 | ewitab = _mm_slli_epi32(ewitab,2); |
395 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
396 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
397 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
398 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
399 | _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); |
400 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
401 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
402 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
403 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
404 | |
405 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
406 | |
407 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
408 | velec = _mm_and_ps(velec,cutoff_mask); |
409 | velecsum = _mm_add_ps(velecsum,velec); |
410 | |
411 | fscal = felec; |
412 | |
413 | fscal = _mm_and_ps(fscal,cutoff_mask); |
414 | |
415 | /* Calculate temporary vectorial force */ |
416 | tx = _mm_mul_ps(fscal,dx20); |
417 | ty = _mm_mul_ps(fscal,dy20); |
418 | tz = _mm_mul_ps(fscal,dz20); |
419 | |
420 | /* Update vectorial force */ |
421 | fix2 = _mm_add_ps(fix2,tx); |
422 | fiy2 = _mm_add_ps(fiy2,ty); |
423 | fiz2 = _mm_add_ps(fiz2,tz); |
424 | |
425 | fjx0 = _mm_add_ps(fjx0,tx); |
426 | fjy0 = _mm_add_ps(fjy0,ty); |
427 | fjz0 = _mm_add_ps(fjz0,tz); |
428 | |
429 | } |
430 | |
431 | fjptrA = f+j_coord_offsetA; |
432 | fjptrB = f+j_coord_offsetB; |
433 | fjptrC = f+j_coord_offsetC; |
434 | fjptrD = f+j_coord_offsetD; |
435 | |
436 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
437 | |
438 | /* Inner loop uses 156 flops */ |
439 | } |
440 | |
441 | if(jidx<j_index_end) |
442 | { |
443 | |
444 | /* Get j neighbor index, and coordinate index */ |
445 | jnrlistA = jjnr[jidx]; |
446 | jnrlistB = jjnr[jidx+1]; |
447 | jnrlistC = jjnr[jidx+2]; |
448 | jnrlistD = jjnr[jidx+3]; |
449 | /* Sign of each element will be negative for non-real atoms. |
450 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
451 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
452 | */ |
453 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
454 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
455 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
456 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
457 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
458 | j_coord_offsetA = DIM3*jnrA; |
459 | j_coord_offsetB = DIM3*jnrB; |
460 | j_coord_offsetC = DIM3*jnrC; |
461 | j_coord_offsetD = DIM3*jnrD; |
462 | |
463 | /* load j atom coordinates */ |
464 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
465 | x+j_coord_offsetC,x+j_coord_offsetD, |
466 | &jx0,&jy0,&jz0); |
467 | |
468 | /* Calculate displacement vector */ |
469 | dx00 = _mm_sub_ps(ix0,jx0); |
470 | dy00 = _mm_sub_ps(iy0,jy0); |
471 | dz00 = _mm_sub_ps(iz0,jz0); |
472 | dx10 = _mm_sub_ps(ix1,jx0); |
473 | dy10 = _mm_sub_ps(iy1,jy0); |
474 | dz10 = _mm_sub_ps(iz1,jz0); |
475 | dx20 = _mm_sub_ps(ix2,jx0); |
476 | dy20 = _mm_sub_ps(iy2,jy0); |
477 | dz20 = _mm_sub_ps(iz2,jz0); |
478 | |
479 | /* Calculate squared distance and things based on it */ |
480 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
481 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
482 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
483 | |
484 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
485 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
486 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
487 | |
488 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
489 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
490 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
491 | |
492 | /* Load parameters for j particles */ |
493 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
494 | charge+jnrC+0,charge+jnrD+0); |
495 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
496 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
497 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
498 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
499 | |
500 | fjx0 = _mm_setzero_ps(); |
501 | fjy0 = _mm_setzero_ps(); |
502 | fjz0 = _mm_setzero_ps(); |
503 | |
504 | /************************** |
505 | * CALCULATE INTERACTIONS * |
506 | **************************/ |
507 | |
508 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
509 | { |
510 | |
511 | r00 = _mm_mul_ps(rsq00,rinv00); |
512 | r00 = _mm_andnot_ps(dummy_mask,r00); |
513 | |
514 | /* Compute parameters for interactions between i and j atoms */ |
515 | qq00 = _mm_mul_ps(iq0,jq0); |
516 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
517 | vdwparam+vdwioffset0+vdwjidx0B, |
518 | vdwparam+vdwioffset0+vdwjidx0C, |
519 | vdwparam+vdwioffset0+vdwjidx0D, |
520 | &c6_00,&c12_00); |
521 | |
522 | /* EWALD ELECTROSTATICS */ |
523 | |
524 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
525 | ewrt = _mm_mul_ps(r00,ewtabscale); |
526 | ewitab = _mm_cvttps_epi32(ewrt); |
527 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
528 | ewitab = _mm_slli_epi32(ewitab,2); |
529 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
530 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
531 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
532 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
533 | _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); |
534 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
535 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
536 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
537 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
538 | |
539 | /* LENNARD-JONES DISPERSION/REPULSION */ |
540 | |
541 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
542 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
543 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
544 | 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) , |
545 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
546 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
547 | |
548 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
549 | |
550 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
551 | velec = _mm_and_ps(velec,cutoff_mask); |
552 | velec = _mm_andnot_ps(dummy_mask,velec); |
553 | velecsum = _mm_add_ps(velecsum,velec); |
554 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
555 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
556 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
557 | |
558 | fscal = _mm_add_ps(felec,fvdw); |
559 | |
560 | fscal = _mm_and_ps(fscal,cutoff_mask); |
561 | |
562 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
563 | |
564 | /* Calculate temporary vectorial force */ |
565 | tx = _mm_mul_ps(fscal,dx00); |
566 | ty = _mm_mul_ps(fscal,dy00); |
567 | tz = _mm_mul_ps(fscal,dz00); |
568 | |
569 | /* Update vectorial force */ |
570 | fix0 = _mm_add_ps(fix0,tx); |
571 | fiy0 = _mm_add_ps(fiy0,ty); |
572 | fiz0 = _mm_add_ps(fiz0,tz); |
573 | |
574 | fjx0 = _mm_add_ps(fjx0,tx); |
575 | fjy0 = _mm_add_ps(fjy0,ty); |
576 | fjz0 = _mm_add_ps(fjz0,tz); |
577 | |
578 | } |
579 | |
580 | /************************** |
581 | * CALCULATE INTERACTIONS * |
582 | **************************/ |
583 | |
584 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
585 | { |
586 | |
587 | r10 = _mm_mul_ps(rsq10,rinv10); |
588 | r10 = _mm_andnot_ps(dummy_mask,r10); |
589 | |
590 | /* Compute parameters for interactions between i and j atoms */ |
591 | qq10 = _mm_mul_ps(iq1,jq0); |
592 | |
593 | /* EWALD ELECTROSTATICS */ |
594 | |
595 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
596 | ewrt = _mm_mul_ps(r10,ewtabscale); |
597 | ewitab = _mm_cvttps_epi32(ewrt); |
598 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
599 | ewitab = _mm_slli_epi32(ewitab,2); |
600 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
601 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
602 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
603 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
604 | _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); |
605 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
606 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
607 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
608 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
609 | |
610 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
611 | |
612 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
613 | velec = _mm_and_ps(velec,cutoff_mask); |
614 | velec = _mm_andnot_ps(dummy_mask,velec); |
615 | velecsum = _mm_add_ps(velecsum,velec); |
616 | |
617 | fscal = felec; |
618 | |
619 | fscal = _mm_and_ps(fscal,cutoff_mask); |
620 | |
621 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
622 | |
623 | /* Calculate temporary vectorial force */ |
624 | tx = _mm_mul_ps(fscal,dx10); |
625 | ty = _mm_mul_ps(fscal,dy10); |
626 | tz = _mm_mul_ps(fscal,dz10); |
627 | |
628 | /* Update vectorial force */ |
629 | fix1 = _mm_add_ps(fix1,tx); |
630 | fiy1 = _mm_add_ps(fiy1,ty); |
631 | fiz1 = _mm_add_ps(fiz1,tz); |
632 | |
633 | fjx0 = _mm_add_ps(fjx0,tx); |
634 | fjy0 = _mm_add_ps(fjy0,ty); |
635 | fjz0 = _mm_add_ps(fjz0,tz); |
636 | |
637 | } |
638 | |
639 | /************************** |
640 | * CALCULATE INTERACTIONS * |
641 | **************************/ |
642 | |
643 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
644 | { |
645 | |
646 | r20 = _mm_mul_ps(rsq20,rinv20); |
647 | r20 = _mm_andnot_ps(dummy_mask,r20); |
648 | |
649 | /* Compute parameters for interactions between i and j atoms */ |
650 | qq20 = _mm_mul_ps(iq2,jq0); |
651 | |
652 | /* EWALD ELECTROSTATICS */ |
653 | |
654 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
655 | ewrt = _mm_mul_ps(r20,ewtabscale); |
656 | ewitab = _mm_cvttps_epi32(ewrt); |
657 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
658 | ewitab = _mm_slli_epi32(ewitab,2); |
659 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
660 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
661 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
662 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
663 | _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); |
664 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
665 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
666 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
667 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
668 | |
669 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
670 | |
671 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
672 | velec = _mm_and_ps(velec,cutoff_mask); |
673 | velec = _mm_andnot_ps(dummy_mask,velec); |
674 | velecsum = _mm_add_ps(velecsum,velec); |
675 | |
676 | fscal = felec; |
677 | |
678 | fscal = _mm_and_ps(fscal,cutoff_mask); |
679 | |
680 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
681 | |
682 | /* Calculate temporary vectorial force */ |
683 | tx = _mm_mul_ps(fscal,dx20); |
684 | ty = _mm_mul_ps(fscal,dy20); |
685 | tz = _mm_mul_ps(fscal,dz20); |
686 | |
687 | /* Update vectorial force */ |
688 | fix2 = _mm_add_ps(fix2,tx); |
689 | fiy2 = _mm_add_ps(fiy2,ty); |
690 | fiz2 = _mm_add_ps(fiz2,tz); |
691 | |
692 | fjx0 = _mm_add_ps(fjx0,tx); |
693 | fjy0 = _mm_add_ps(fjy0,ty); |
694 | fjz0 = _mm_add_ps(fjz0,tz); |
695 | |
696 | } |
697 | |
698 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
699 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
700 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
701 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
702 | |
703 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
704 | |
705 | /* Inner loop uses 159 flops */ |
706 | } |
707 | |
708 | /* End of innermost loop */ |
709 | |
710 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
711 | f+i_coord_offset,fshift+i_shift_offset); |
712 | |
713 | ggid = gid[iidx]; |
714 | /* Update potential energies */ |
715 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
716 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
717 | |
718 | /* Increment number of inner iterations */ |
719 | inneriter += j_index_end - j_index_start; |
720 | |
721 | /* Outer loop uses 20 flops */ |
722 | } |
723 | |
724 | /* Increment number of outer iterations */ |
725 | outeriter += nri; |
726 | |
727 | /* Update outer/inner flops */ |
728 | |
729 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*159)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *159; |
730 | } |
731 | /* |
732 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_sse4_1_single |
733 | * Electrostatics interaction: Ewald |
734 | * VdW interaction: LennardJones |
735 | * Geometry: Water3-Particle |
736 | * Calculate force/pot: Force |
737 | */ |
738 | void |
739 | nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_sse4_1_single |
740 | (t_nblist * gmx_restrict nlist, |
741 | rvec * gmx_restrict xx, |
742 | rvec * gmx_restrict ff, |
743 | t_forcerec * gmx_restrict fr, |
744 | t_mdatoms * gmx_restrict mdatoms, |
745 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
746 | t_nrnb * gmx_restrict nrnb) |
747 | { |
748 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
749 | * just 0 for non-waters. |
750 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
751 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
752 | */ |
753 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
754 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
755 | int jnrA,jnrB,jnrC,jnrD; |
756 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
757 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
758 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
759 | real rcutoff_scalar; |
760 | real *shiftvec,*fshift,*x,*f; |
761 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
762 | real scratch[4*DIM3]; |
763 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
764 | int vdwioffset0; |
765 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
766 | int vdwioffset1; |
767 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
768 | int vdwioffset2; |
769 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
770 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
771 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
772 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
773 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
774 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
775 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
776 | real *charge; |
777 | int nvdwtype; |
778 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
779 | int *vdwtype; |
780 | real *vdwparam; |
781 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
782 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
783 | __m128i ewitab; |
784 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
785 | real *ewtab; |
786 | __m128 dummy_mask,cutoff_mask; |
787 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
788 | __m128 one = _mm_set1_ps(1.0); |
789 | __m128 two = _mm_set1_ps(2.0); |
790 | x = xx[0]; |
791 | f = ff[0]; |
792 | |
793 | nri = nlist->nri; |
794 | iinr = nlist->iinr; |
795 | jindex = nlist->jindex; |
796 | jjnr = nlist->jjnr; |
797 | shiftidx = nlist->shift; |
798 | gid = nlist->gid; |
799 | shiftvec = fr->shift_vec[0]; |
800 | fshift = fr->fshift[0]; |
801 | facel = _mm_set1_ps(fr->epsfac); |
802 | charge = mdatoms->chargeA; |
803 | nvdwtype = fr->ntype; |
804 | vdwparam = fr->nbfp; |
805 | vdwtype = mdatoms->typeA; |
806 | |
807 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
808 | ewtab = fr->ic->tabq_coul_F; |
809 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
810 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
811 | |
812 | /* Setup water-specific parameters */ |
813 | inr = nlist->iinr[0]; |
814 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
815 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
816 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
817 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
818 | |
819 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
820 | rcutoff_scalar = fr->rcoulomb; |
821 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
822 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
823 | |
824 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
Value stored to 'sh_vdw_invrcut6' is never read | |
825 | rvdw = _mm_set1_ps(fr->rvdw); |
826 | |
827 | /* Avoid stupid compiler warnings */ |
828 | jnrA = jnrB = jnrC = jnrD = 0; |
829 | j_coord_offsetA = 0; |
830 | j_coord_offsetB = 0; |
831 | j_coord_offsetC = 0; |
832 | j_coord_offsetD = 0; |
833 | |
834 | outeriter = 0; |
835 | inneriter = 0; |
836 | |
837 | for(iidx=0;iidx<4*DIM3;iidx++) |
838 | { |
839 | scratch[iidx] = 0.0; |
840 | } |
841 | |
842 | /* Start outer loop over neighborlists */ |
843 | for(iidx=0; iidx<nri; iidx++) |
844 | { |
845 | /* Load shift vector for this list */ |
846 | i_shift_offset = DIM3*shiftidx[iidx]; |
847 | |
848 | /* Load limits for loop over neighbors */ |
849 | j_index_start = jindex[iidx]; |
850 | j_index_end = jindex[iidx+1]; |
851 | |
852 | /* Get outer coordinate index */ |
853 | inr = iinr[iidx]; |
854 | i_coord_offset = DIM3*inr; |
855 | |
856 | /* Load i particle coords and add shift vector */ |
857 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
858 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
859 | |
860 | fix0 = _mm_setzero_ps(); |
861 | fiy0 = _mm_setzero_ps(); |
862 | fiz0 = _mm_setzero_ps(); |
863 | fix1 = _mm_setzero_ps(); |
864 | fiy1 = _mm_setzero_ps(); |
865 | fiz1 = _mm_setzero_ps(); |
866 | fix2 = _mm_setzero_ps(); |
867 | fiy2 = _mm_setzero_ps(); |
868 | fiz2 = _mm_setzero_ps(); |
869 | |
870 | /* Start inner kernel loop */ |
871 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
872 | { |
873 | |
874 | /* Get j neighbor index, and coordinate index */ |
875 | jnrA = jjnr[jidx]; |
876 | jnrB = jjnr[jidx+1]; |
877 | jnrC = jjnr[jidx+2]; |
878 | jnrD = jjnr[jidx+3]; |
879 | j_coord_offsetA = DIM3*jnrA; |
880 | j_coord_offsetB = DIM3*jnrB; |
881 | j_coord_offsetC = DIM3*jnrC; |
882 | j_coord_offsetD = DIM3*jnrD; |
883 | |
884 | /* load j atom coordinates */ |
885 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
886 | x+j_coord_offsetC,x+j_coord_offsetD, |
887 | &jx0,&jy0,&jz0); |
888 | |
889 | /* Calculate displacement vector */ |
890 | dx00 = _mm_sub_ps(ix0,jx0); |
891 | dy00 = _mm_sub_ps(iy0,jy0); |
892 | dz00 = _mm_sub_ps(iz0,jz0); |
893 | dx10 = _mm_sub_ps(ix1,jx0); |
894 | dy10 = _mm_sub_ps(iy1,jy0); |
895 | dz10 = _mm_sub_ps(iz1,jz0); |
896 | dx20 = _mm_sub_ps(ix2,jx0); |
897 | dy20 = _mm_sub_ps(iy2,jy0); |
898 | dz20 = _mm_sub_ps(iz2,jz0); |
899 | |
900 | /* Calculate squared distance and things based on it */ |
901 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
902 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
903 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
904 | |
905 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
906 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
907 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
908 | |
909 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
910 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
911 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
912 | |
913 | /* Load parameters for j particles */ |
914 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
915 | charge+jnrC+0,charge+jnrD+0); |
916 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
917 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
918 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
919 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
920 | |
921 | fjx0 = _mm_setzero_ps(); |
922 | fjy0 = _mm_setzero_ps(); |
923 | fjz0 = _mm_setzero_ps(); |
924 | |
925 | /************************** |
926 | * CALCULATE INTERACTIONS * |
927 | **************************/ |
928 | |
929 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
930 | { |
931 | |
932 | r00 = _mm_mul_ps(rsq00,rinv00); |
933 | |
934 | /* Compute parameters for interactions between i and j atoms */ |
935 | qq00 = _mm_mul_ps(iq0,jq0); |
936 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
937 | vdwparam+vdwioffset0+vdwjidx0B, |
938 | vdwparam+vdwioffset0+vdwjidx0C, |
939 | vdwparam+vdwioffset0+vdwjidx0D, |
940 | &c6_00,&c12_00); |
941 | |
942 | /* EWALD ELECTROSTATICS */ |
943 | |
944 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
945 | ewrt = _mm_mul_ps(r00,ewtabscale); |
946 | ewitab = _mm_cvttps_epi32(ewrt); |
947 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
948 | 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];})), |
949 | 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];})), |
950 | &ewtabF,&ewtabFn); |
951 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
952 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
953 | |
954 | /* LENNARD-JONES DISPERSION/REPULSION */ |
955 | |
956 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
957 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
958 | |
959 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
960 | |
961 | fscal = _mm_add_ps(felec,fvdw); |
962 | |
963 | fscal = _mm_and_ps(fscal,cutoff_mask); |
964 | |
965 | /* Calculate temporary vectorial force */ |
966 | tx = _mm_mul_ps(fscal,dx00); |
967 | ty = _mm_mul_ps(fscal,dy00); |
968 | tz = _mm_mul_ps(fscal,dz00); |
969 | |
970 | /* Update vectorial force */ |
971 | fix0 = _mm_add_ps(fix0,tx); |
972 | fiy0 = _mm_add_ps(fiy0,ty); |
973 | fiz0 = _mm_add_ps(fiz0,tz); |
974 | |
975 | fjx0 = _mm_add_ps(fjx0,tx); |
976 | fjy0 = _mm_add_ps(fjy0,ty); |
977 | fjz0 = _mm_add_ps(fjz0,tz); |
978 | |
979 | } |
980 | |
981 | /************************** |
982 | * CALCULATE INTERACTIONS * |
983 | **************************/ |
984 | |
985 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
986 | { |
987 | |
988 | r10 = _mm_mul_ps(rsq10,rinv10); |
989 | |
990 | /* Compute parameters for interactions between i and j atoms */ |
991 | qq10 = _mm_mul_ps(iq1,jq0); |
992 | |
993 | /* EWALD ELECTROSTATICS */ |
994 | |
995 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
996 | ewrt = _mm_mul_ps(r10,ewtabscale); |
997 | ewitab = _mm_cvttps_epi32(ewrt); |
998 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
999 | 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];})), |
1000 | 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];})), |
1001 | &ewtabF,&ewtabFn); |
1002 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1003 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1004 | |
1005 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1006 | |
1007 | fscal = felec; |
1008 | |
1009 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1010 | |
1011 | /* Calculate temporary vectorial force */ |
1012 | tx = _mm_mul_ps(fscal,dx10); |
1013 | ty = _mm_mul_ps(fscal,dy10); |
1014 | tz = _mm_mul_ps(fscal,dz10); |
1015 | |
1016 | /* Update vectorial force */ |
1017 | fix1 = _mm_add_ps(fix1,tx); |
1018 | fiy1 = _mm_add_ps(fiy1,ty); |
1019 | fiz1 = _mm_add_ps(fiz1,tz); |
1020 | |
1021 | fjx0 = _mm_add_ps(fjx0,tx); |
1022 | fjy0 = _mm_add_ps(fjy0,ty); |
1023 | fjz0 = _mm_add_ps(fjz0,tz); |
1024 | |
1025 | } |
1026 | |
1027 | /************************** |
1028 | * CALCULATE INTERACTIONS * |
1029 | **************************/ |
1030 | |
1031 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1032 | { |
1033 | |
1034 | r20 = _mm_mul_ps(rsq20,rinv20); |
1035 | |
1036 | /* Compute parameters for interactions between i and j atoms */ |
1037 | qq20 = _mm_mul_ps(iq2,jq0); |
1038 | |
1039 | /* EWALD ELECTROSTATICS */ |
1040 | |
1041 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1042 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1043 | ewitab = _mm_cvttps_epi32(ewrt); |
1044 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1045 | 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];})), |
1046 | 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];})), |
1047 | &ewtabF,&ewtabFn); |
1048 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1049 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1050 | |
1051 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1052 | |
1053 | fscal = felec; |
1054 | |
1055 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1056 | |
1057 | /* Calculate temporary vectorial force */ |
1058 | tx = _mm_mul_ps(fscal,dx20); |
1059 | ty = _mm_mul_ps(fscal,dy20); |
1060 | tz = _mm_mul_ps(fscal,dz20); |
1061 | |
1062 | /* Update vectorial force */ |
1063 | fix2 = _mm_add_ps(fix2,tx); |
1064 | fiy2 = _mm_add_ps(fiy2,ty); |
1065 | fiz2 = _mm_add_ps(fiz2,tz); |
1066 | |
1067 | fjx0 = _mm_add_ps(fjx0,tx); |
1068 | fjy0 = _mm_add_ps(fjy0,ty); |
1069 | fjz0 = _mm_add_ps(fjz0,tz); |
1070 | |
1071 | } |
1072 | |
1073 | fjptrA = f+j_coord_offsetA; |
1074 | fjptrB = f+j_coord_offsetB; |
1075 | fjptrC = f+j_coord_offsetC; |
1076 | fjptrD = f+j_coord_offsetD; |
1077 | |
1078 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1079 | |
1080 | /* Inner loop uses 124 flops */ |
1081 | } |
1082 | |
1083 | if(jidx<j_index_end) |
1084 | { |
1085 | |
1086 | /* Get j neighbor index, and coordinate index */ |
1087 | jnrlistA = jjnr[jidx]; |
1088 | jnrlistB = jjnr[jidx+1]; |
1089 | jnrlistC = jjnr[jidx+2]; |
1090 | jnrlistD = jjnr[jidx+3]; |
1091 | /* Sign of each element will be negative for non-real atoms. |
1092 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1093 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1094 | */ |
1095 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1096 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1097 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1098 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1099 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1100 | j_coord_offsetA = DIM3*jnrA; |
1101 | j_coord_offsetB = DIM3*jnrB; |
1102 | j_coord_offsetC = DIM3*jnrC; |
1103 | j_coord_offsetD = DIM3*jnrD; |
1104 | |
1105 | /* load j atom coordinates */ |
1106 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1107 | x+j_coord_offsetC,x+j_coord_offsetD, |
1108 | &jx0,&jy0,&jz0); |
1109 | |
1110 | /* Calculate displacement vector */ |
1111 | dx00 = _mm_sub_ps(ix0,jx0); |
1112 | dy00 = _mm_sub_ps(iy0,jy0); |
1113 | dz00 = _mm_sub_ps(iz0,jz0); |
1114 | dx10 = _mm_sub_ps(ix1,jx0); |
1115 | dy10 = _mm_sub_ps(iy1,jy0); |
1116 | dz10 = _mm_sub_ps(iz1,jz0); |
1117 | dx20 = _mm_sub_ps(ix2,jx0); |
1118 | dy20 = _mm_sub_ps(iy2,jy0); |
1119 | dz20 = _mm_sub_ps(iz2,jz0); |
1120 | |
1121 | /* Calculate squared distance and things based on it */ |
1122 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1123 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1124 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1125 | |
1126 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1127 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1128 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1129 | |
1130 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1131 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1132 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1133 | |
1134 | /* Load parameters for j particles */ |
1135 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1136 | charge+jnrC+0,charge+jnrD+0); |
1137 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1138 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1139 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1140 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1141 | |
1142 | fjx0 = _mm_setzero_ps(); |
1143 | fjy0 = _mm_setzero_ps(); |
1144 | fjz0 = _mm_setzero_ps(); |
1145 | |
1146 | /************************** |
1147 | * CALCULATE INTERACTIONS * |
1148 | **************************/ |
1149 | |
1150 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1151 | { |
1152 | |
1153 | r00 = _mm_mul_ps(rsq00,rinv00); |
1154 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1155 | |
1156 | /* Compute parameters for interactions between i and j atoms */ |
1157 | qq00 = _mm_mul_ps(iq0,jq0); |
1158 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1159 | vdwparam+vdwioffset0+vdwjidx0B, |
1160 | vdwparam+vdwioffset0+vdwjidx0C, |
1161 | vdwparam+vdwioffset0+vdwjidx0D, |
1162 | &c6_00,&c12_00); |
1163 | |
1164 | /* EWALD ELECTROSTATICS */ |
1165 | |
1166 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1167 | ewrt = _mm_mul_ps(r00,ewtabscale); |
1168 | ewitab = _mm_cvttps_epi32(ewrt); |
1169 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1170 | 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];})), |
1171 | 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];})), |
1172 | &ewtabF,&ewtabFn); |
1173 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1174 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
1175 | |
1176 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1177 | |
1178 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1179 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1180 | |
1181 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1182 | |
1183 | fscal = _mm_add_ps(felec,fvdw); |
1184 | |
1185 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1186 | |
1187 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1188 | |
1189 | /* Calculate temporary vectorial force */ |
1190 | tx = _mm_mul_ps(fscal,dx00); |
1191 | ty = _mm_mul_ps(fscal,dy00); |
1192 | tz = _mm_mul_ps(fscal,dz00); |
1193 | |
1194 | /* Update vectorial force */ |
1195 | fix0 = _mm_add_ps(fix0,tx); |
1196 | fiy0 = _mm_add_ps(fiy0,ty); |
1197 | fiz0 = _mm_add_ps(fiz0,tz); |
1198 | |
1199 | fjx0 = _mm_add_ps(fjx0,tx); |
1200 | fjy0 = _mm_add_ps(fjy0,ty); |
1201 | fjz0 = _mm_add_ps(fjz0,tz); |
1202 | |
1203 | } |
1204 | |
1205 | /************************** |
1206 | * CALCULATE INTERACTIONS * |
1207 | **************************/ |
1208 | |
1209 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1210 | { |
1211 | |
1212 | r10 = _mm_mul_ps(rsq10,rinv10); |
1213 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1214 | |
1215 | /* Compute parameters for interactions between i and j atoms */ |
1216 | qq10 = _mm_mul_ps(iq1,jq0); |
1217 | |
1218 | /* EWALD ELECTROSTATICS */ |
1219 | |
1220 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1221 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1222 | ewitab = _mm_cvttps_epi32(ewrt); |
1223 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1224 | 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];})), |
1225 | 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];})), |
1226 | &ewtabF,&ewtabFn); |
1227 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1228 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1229 | |
1230 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1231 | |
1232 | fscal = felec; |
1233 | |
1234 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1235 | |
1236 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1237 | |
1238 | /* Calculate temporary vectorial force */ |
1239 | tx = _mm_mul_ps(fscal,dx10); |
1240 | ty = _mm_mul_ps(fscal,dy10); |
1241 | tz = _mm_mul_ps(fscal,dz10); |
1242 | |
1243 | /* Update vectorial force */ |
1244 | fix1 = _mm_add_ps(fix1,tx); |
1245 | fiy1 = _mm_add_ps(fiy1,ty); |
1246 | fiz1 = _mm_add_ps(fiz1,tz); |
1247 | |
1248 | fjx0 = _mm_add_ps(fjx0,tx); |
1249 | fjy0 = _mm_add_ps(fjy0,ty); |
1250 | fjz0 = _mm_add_ps(fjz0,tz); |
1251 | |
1252 | } |
1253 | |
1254 | /************************** |
1255 | * CALCULATE INTERACTIONS * |
1256 | **************************/ |
1257 | |
1258 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1259 | { |
1260 | |
1261 | r20 = _mm_mul_ps(rsq20,rinv20); |
1262 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1263 | |
1264 | /* Compute parameters for interactions between i and j atoms */ |
1265 | qq20 = _mm_mul_ps(iq2,jq0); |
1266 | |
1267 | /* EWALD ELECTROSTATICS */ |
1268 | |
1269 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1270 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1271 | ewitab = _mm_cvttps_epi32(ewrt); |
1272 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1273 | 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];})), |
1274 | 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];})), |
1275 | &ewtabF,&ewtabFn); |
1276 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1277 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1278 | |
1279 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1280 | |
1281 | fscal = felec; |
1282 | |
1283 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1284 | |
1285 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1286 | |
1287 | /* Calculate temporary vectorial force */ |
1288 | tx = _mm_mul_ps(fscal,dx20); |
1289 | ty = _mm_mul_ps(fscal,dy20); |
1290 | tz = _mm_mul_ps(fscal,dz20); |
1291 | |
1292 | /* Update vectorial force */ |
1293 | fix2 = _mm_add_ps(fix2,tx); |
1294 | fiy2 = _mm_add_ps(fiy2,ty); |
1295 | fiz2 = _mm_add_ps(fiz2,tz); |
1296 | |
1297 | fjx0 = _mm_add_ps(fjx0,tx); |
1298 | fjy0 = _mm_add_ps(fjy0,ty); |
1299 | fjz0 = _mm_add_ps(fjz0,tz); |
1300 | |
1301 | } |
1302 | |
1303 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1304 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1305 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1306 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1307 | |
1308 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1309 | |
1310 | /* Inner loop uses 127 flops */ |
1311 | } |
1312 | |
1313 | /* End of innermost loop */ |
1314 | |
1315 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1316 | f+i_coord_offset,fshift+i_shift_offset); |
1317 | |
1318 | /* Increment number of inner iterations */ |
1319 | inneriter += j_index_end - j_index_start; |
1320 | |
1321 | /* Outer loop uses 18 flops */ |
1322 | } |
1323 | |
1324 | /* Increment number of outer iterations */ |
1325 | outeriter += nri; |
1326 | |
1327 | /* Update outer/inner flops */ |
1328 | |
1329 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*127)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*18 + inneriter *127; |
1330 | } |