File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwLJEw_GeomW3P1_sse4_1_single.c |
Location: | line 755, column 22 |
Description: | Value stored to 'signbit' during its initialization is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
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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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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_ElecEw_VdwLJEw_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LJEwald |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEw_VdwLJEw_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 | __m128 c6grid_00; |
105 | __m128 c6grid_10; |
106 | __m128 c6grid_20; |
107 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
108 | real *vdwgridparam; |
109 | __m128 one_half = _mm_set1_ps(0.5); |
110 | __m128 minus_one = _mm_set1_ps(-1.0); |
111 | __m128i ewitab; |
112 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
113 | real *ewtab; |
114 | __m128 dummy_mask,cutoff_mask; |
115 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
116 | __m128 one = _mm_set1_ps(1.0); |
117 | __m128 two = _mm_set1_ps(2.0); |
118 | x = xx[0]; |
119 | f = ff[0]; |
120 | |
121 | nri = nlist->nri; |
122 | iinr = nlist->iinr; |
123 | jindex = nlist->jindex; |
124 | jjnr = nlist->jjnr; |
125 | shiftidx = nlist->shift; |
126 | gid = nlist->gid; |
127 | shiftvec = fr->shift_vec[0]; |
128 | fshift = fr->fshift[0]; |
129 | facel = _mm_set1_ps(fr->epsfac); |
130 | charge = mdatoms->chargeA; |
131 | nvdwtype = fr->ntype; |
132 | vdwparam = fr->nbfp; |
133 | vdwtype = mdatoms->typeA; |
134 | vdwgridparam = fr->ljpme_c6grid; |
135 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
136 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
137 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
138 | |
139 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
140 | ewtab = fr->ic->tabq_coul_FDV0; |
141 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
142 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
143 | |
144 | /* Setup water-specific parameters */ |
145 | inr = nlist->iinr[0]; |
146 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
147 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
148 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
149 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
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_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
182 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
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 | |
194 | /* Reset potential sums */ |
195 | velecsum = _mm_setzero_ps(); |
196 | vvdwsum = _mm_setzero_ps(); |
197 | |
198 | /* Start inner kernel loop */ |
199 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
200 | { |
201 | |
202 | /* Get j neighbor index, and coordinate index */ |
203 | jnrA = jjnr[jidx]; |
204 | jnrB = jjnr[jidx+1]; |
205 | jnrC = jjnr[jidx+2]; |
206 | jnrD = jjnr[jidx+3]; |
207 | j_coord_offsetA = DIM3*jnrA; |
208 | j_coord_offsetB = DIM3*jnrB; |
209 | j_coord_offsetC = DIM3*jnrC; |
210 | j_coord_offsetD = DIM3*jnrD; |
211 | |
212 | /* load j atom coordinates */ |
213 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
214 | x+j_coord_offsetC,x+j_coord_offsetD, |
215 | &jx0,&jy0,&jz0); |
216 | |
217 | /* Calculate displacement vector */ |
218 | dx00 = _mm_sub_ps(ix0,jx0); |
219 | dy00 = _mm_sub_ps(iy0,jy0); |
220 | dz00 = _mm_sub_ps(iz0,jz0); |
221 | dx10 = _mm_sub_ps(ix1,jx0); |
222 | dy10 = _mm_sub_ps(iy1,jy0); |
223 | dz10 = _mm_sub_ps(iz1,jz0); |
224 | dx20 = _mm_sub_ps(ix2,jx0); |
225 | dy20 = _mm_sub_ps(iy2,jy0); |
226 | dz20 = _mm_sub_ps(iz2,jz0); |
227 | |
228 | /* Calculate squared distance and things based on it */ |
229 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
230 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
231 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
232 | |
233 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
234 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
235 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
236 | |
237 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
238 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
239 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
240 | |
241 | /* Load parameters for j particles */ |
242 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
243 | charge+jnrC+0,charge+jnrD+0); |
244 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
245 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
246 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
247 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
248 | |
249 | fjx0 = _mm_setzero_ps(); |
250 | fjy0 = _mm_setzero_ps(); |
251 | fjz0 = _mm_setzero_ps(); |
252 | |
253 | /************************** |
254 | * CALCULATE INTERACTIONS * |
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 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
268 | vdwgridparam+vdwioffset0+vdwjidx0B, |
269 | vdwgridparam+vdwioffset0+vdwjidx0C, |
270 | vdwgridparam+vdwioffset0+vdwjidx0D); |
271 | |
272 | /* EWALD ELECTROSTATICS */ |
273 | |
274 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
275 | ewrt = _mm_mul_ps(r00,ewtabscale); |
276 | ewitab = _mm_cvttps_epi32(ewrt); |
277 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
278 | ewitab = _mm_slli_epi32(ewitab,2); |
279 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
280 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
281 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
282 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
283 | _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); |
284 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
285 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
286 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
287 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
288 | |
289 | /* Analytical LJ-PME */ |
290 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
291 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
292 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
293 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
294 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
295 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
296 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
297 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
298 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
299 | vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth)); |
300 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
301 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00); |
302 | |
303 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
304 | velecsum = _mm_add_ps(velecsum,velec); |
305 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
306 | |
307 | fscal = _mm_add_ps(felec,fvdw); |
308 | |
309 | /* Calculate temporary vectorial force */ |
310 | tx = _mm_mul_ps(fscal,dx00); |
311 | ty = _mm_mul_ps(fscal,dy00); |
312 | tz = _mm_mul_ps(fscal,dz00); |
313 | |
314 | /* Update vectorial force */ |
315 | fix0 = _mm_add_ps(fix0,tx); |
316 | fiy0 = _mm_add_ps(fiy0,ty); |
317 | fiz0 = _mm_add_ps(fiz0,tz); |
318 | |
319 | fjx0 = _mm_add_ps(fjx0,tx); |
320 | fjy0 = _mm_add_ps(fjy0,ty); |
321 | fjz0 = _mm_add_ps(fjz0,tz); |
322 | |
323 | /************************** |
324 | * CALCULATE INTERACTIONS * |
325 | **************************/ |
326 | |
327 | r10 = _mm_mul_ps(rsq10,rinv10); |
328 | |
329 | /* Compute parameters for interactions between i and j atoms */ |
330 | qq10 = _mm_mul_ps(iq1,jq0); |
331 | |
332 | /* EWALD ELECTROSTATICS */ |
333 | |
334 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
335 | ewrt = _mm_mul_ps(r10,ewtabscale); |
336 | ewitab = _mm_cvttps_epi32(ewrt); |
337 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
338 | ewitab = _mm_slli_epi32(ewitab,2); |
339 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
340 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
341 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
342 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
343 | _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); |
344 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
345 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
346 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
347 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
348 | |
349 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
350 | velecsum = _mm_add_ps(velecsum,velec); |
351 | |
352 | fscal = felec; |
353 | |
354 | /* Calculate temporary vectorial force */ |
355 | tx = _mm_mul_ps(fscal,dx10); |
356 | ty = _mm_mul_ps(fscal,dy10); |
357 | tz = _mm_mul_ps(fscal,dz10); |
358 | |
359 | /* Update vectorial force */ |
360 | fix1 = _mm_add_ps(fix1,tx); |
361 | fiy1 = _mm_add_ps(fiy1,ty); |
362 | fiz1 = _mm_add_ps(fiz1,tz); |
363 | |
364 | fjx0 = _mm_add_ps(fjx0,tx); |
365 | fjy0 = _mm_add_ps(fjy0,ty); |
366 | fjz0 = _mm_add_ps(fjz0,tz); |
367 | |
368 | /************************** |
369 | * CALCULATE INTERACTIONS * |
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(rinv20,velec)); |
392 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
393 | |
394 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
395 | velecsum = _mm_add_ps(velecsum,velec); |
396 | |
397 | fscal = felec; |
398 | |
399 | /* Calculate temporary vectorial force */ |
400 | tx = _mm_mul_ps(fscal,dx20); |
401 | ty = _mm_mul_ps(fscal,dy20); |
402 | tz = _mm_mul_ps(fscal,dz20); |
403 | |
404 | /* Update vectorial force */ |
405 | fix2 = _mm_add_ps(fix2,tx); |
406 | fiy2 = _mm_add_ps(fiy2,ty); |
407 | fiz2 = _mm_add_ps(fiz2,tz); |
408 | |
409 | fjx0 = _mm_add_ps(fjx0,tx); |
410 | fjy0 = _mm_add_ps(fjy0,ty); |
411 | fjz0 = _mm_add_ps(fjz0,tz); |
412 | |
413 | fjptrA = f+j_coord_offsetA; |
414 | fjptrB = f+j_coord_offsetB; |
415 | fjptrC = f+j_coord_offsetC; |
416 | fjptrD = f+j_coord_offsetD; |
417 | |
418 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
419 | |
420 | /* Inner loop uses 151 flops */ |
421 | } |
422 | |
423 | if(jidx<j_index_end) |
424 | { |
425 | |
426 | /* Get j neighbor index, and coordinate index */ |
427 | jnrlistA = jjnr[jidx]; |
428 | jnrlistB = jjnr[jidx+1]; |
429 | jnrlistC = jjnr[jidx+2]; |
430 | jnrlistD = jjnr[jidx+3]; |
431 | /* Sign of each element will be negative for non-real atoms. |
432 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
433 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
434 | */ |
435 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
436 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
437 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
438 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
439 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
440 | j_coord_offsetA = DIM3*jnrA; |
441 | j_coord_offsetB = DIM3*jnrB; |
442 | j_coord_offsetC = DIM3*jnrC; |
443 | j_coord_offsetD = DIM3*jnrD; |
444 | |
445 | /* load j atom coordinates */ |
446 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
447 | x+j_coord_offsetC,x+j_coord_offsetD, |
448 | &jx0,&jy0,&jz0); |
449 | |
450 | /* Calculate displacement vector */ |
451 | dx00 = _mm_sub_ps(ix0,jx0); |
452 | dy00 = _mm_sub_ps(iy0,jy0); |
453 | dz00 = _mm_sub_ps(iz0,jz0); |
454 | dx10 = _mm_sub_ps(ix1,jx0); |
455 | dy10 = _mm_sub_ps(iy1,jy0); |
456 | dz10 = _mm_sub_ps(iz1,jz0); |
457 | dx20 = _mm_sub_ps(ix2,jx0); |
458 | dy20 = _mm_sub_ps(iy2,jy0); |
459 | dz20 = _mm_sub_ps(iz2,jz0); |
460 | |
461 | /* Calculate squared distance and things based on it */ |
462 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
463 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
464 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
465 | |
466 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
467 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
468 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
469 | |
470 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
471 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
472 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
473 | |
474 | /* Load parameters for j particles */ |
475 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
476 | charge+jnrC+0,charge+jnrD+0); |
477 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
478 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
479 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
480 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
481 | |
482 | fjx0 = _mm_setzero_ps(); |
483 | fjy0 = _mm_setzero_ps(); |
484 | fjz0 = _mm_setzero_ps(); |
485 | |
486 | /************************** |
487 | * CALCULATE INTERACTIONS * |
488 | **************************/ |
489 | |
490 | r00 = _mm_mul_ps(rsq00,rinv00); |
491 | r00 = _mm_andnot_ps(dummy_mask,r00); |
492 | |
493 | /* Compute parameters for interactions between i and j atoms */ |
494 | qq00 = _mm_mul_ps(iq0,jq0); |
495 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
496 | vdwparam+vdwioffset0+vdwjidx0B, |
497 | vdwparam+vdwioffset0+vdwjidx0C, |
498 | vdwparam+vdwioffset0+vdwjidx0D, |
499 | &c6_00,&c12_00); |
500 | |
501 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
502 | vdwgridparam+vdwioffset0+vdwjidx0B, |
503 | vdwgridparam+vdwioffset0+vdwjidx0C, |
504 | vdwgridparam+vdwioffset0+vdwjidx0D); |
505 | |
506 | /* EWALD ELECTROSTATICS */ |
507 | |
508 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
509 | ewrt = _mm_mul_ps(r00,ewtabscale); |
510 | ewitab = _mm_cvttps_epi32(ewrt); |
511 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
512 | ewitab = _mm_slli_epi32(ewitab,2); |
513 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
514 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
515 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
516 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
517 | _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); |
518 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
519 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
520 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
521 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
522 | |
523 | /* Analytical LJ-PME */ |
524 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
525 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
526 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
527 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
528 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
529 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
530 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
531 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
532 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
533 | vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth)); |
534 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
535 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00); |
536 | |
537 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
538 | velec = _mm_andnot_ps(dummy_mask,velec); |
539 | velecsum = _mm_add_ps(velecsum,velec); |
540 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
541 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
542 | |
543 | fscal = _mm_add_ps(felec,fvdw); |
544 | |
545 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
546 | |
547 | /* Calculate temporary vectorial force */ |
548 | tx = _mm_mul_ps(fscal,dx00); |
549 | ty = _mm_mul_ps(fscal,dy00); |
550 | tz = _mm_mul_ps(fscal,dz00); |
551 | |
552 | /* Update vectorial force */ |
553 | fix0 = _mm_add_ps(fix0,tx); |
554 | fiy0 = _mm_add_ps(fiy0,ty); |
555 | fiz0 = _mm_add_ps(fiz0,tz); |
556 | |
557 | fjx0 = _mm_add_ps(fjx0,tx); |
558 | fjy0 = _mm_add_ps(fjy0,ty); |
559 | fjz0 = _mm_add_ps(fjz0,tz); |
560 | |
561 | /************************** |
562 | * CALCULATE INTERACTIONS * |
563 | **************************/ |
564 | |
565 | r10 = _mm_mul_ps(rsq10,rinv10); |
566 | r10 = _mm_andnot_ps(dummy_mask,r10); |
567 | |
568 | /* Compute parameters for interactions between i and j atoms */ |
569 | qq10 = _mm_mul_ps(iq1,jq0); |
570 | |
571 | /* EWALD ELECTROSTATICS */ |
572 | |
573 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
574 | ewrt = _mm_mul_ps(r10,ewtabscale); |
575 | ewitab = _mm_cvttps_epi32(ewrt); |
576 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
577 | ewitab = _mm_slli_epi32(ewitab,2); |
578 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
579 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
580 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
581 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
582 | _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); |
583 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
584 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
585 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
586 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
587 | |
588 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
589 | velec = _mm_andnot_ps(dummy_mask,velec); |
590 | velecsum = _mm_add_ps(velecsum,velec); |
591 | |
592 | fscal = felec; |
593 | |
594 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
595 | |
596 | /* Calculate temporary vectorial force */ |
597 | tx = _mm_mul_ps(fscal,dx10); |
598 | ty = _mm_mul_ps(fscal,dy10); |
599 | tz = _mm_mul_ps(fscal,dz10); |
600 | |
601 | /* Update vectorial force */ |
602 | fix1 = _mm_add_ps(fix1,tx); |
603 | fiy1 = _mm_add_ps(fiy1,ty); |
604 | fiz1 = _mm_add_ps(fiz1,tz); |
605 | |
606 | fjx0 = _mm_add_ps(fjx0,tx); |
607 | fjy0 = _mm_add_ps(fjy0,ty); |
608 | fjz0 = _mm_add_ps(fjz0,tz); |
609 | |
610 | /************************** |
611 | * CALCULATE INTERACTIONS * |
612 | **************************/ |
613 | |
614 | r20 = _mm_mul_ps(rsq20,rinv20); |
615 | r20 = _mm_andnot_ps(dummy_mask,r20); |
616 | |
617 | /* Compute parameters for interactions between i and j atoms */ |
618 | qq20 = _mm_mul_ps(iq2,jq0); |
619 | |
620 | /* EWALD ELECTROSTATICS */ |
621 | |
622 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
623 | ewrt = _mm_mul_ps(r20,ewtabscale); |
624 | ewitab = _mm_cvttps_epi32(ewrt); |
625 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
626 | ewitab = _mm_slli_epi32(ewitab,2); |
627 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
628 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
629 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
630 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
631 | _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); |
632 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
633 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
634 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
635 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
636 | |
637 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
638 | velec = _mm_andnot_ps(dummy_mask,velec); |
639 | velecsum = _mm_add_ps(velecsum,velec); |
640 | |
641 | fscal = felec; |
642 | |
643 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
644 | |
645 | /* Calculate temporary vectorial force */ |
646 | tx = _mm_mul_ps(fscal,dx20); |
647 | ty = _mm_mul_ps(fscal,dy20); |
648 | tz = _mm_mul_ps(fscal,dz20); |
649 | |
650 | /* Update vectorial force */ |
651 | fix2 = _mm_add_ps(fix2,tx); |
652 | fiy2 = _mm_add_ps(fiy2,ty); |
653 | fiz2 = _mm_add_ps(fiz2,tz); |
654 | |
655 | fjx0 = _mm_add_ps(fjx0,tx); |
656 | fjy0 = _mm_add_ps(fjy0,ty); |
657 | fjz0 = _mm_add_ps(fjz0,tz); |
658 | |
659 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
660 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
661 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
662 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
663 | |
664 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
665 | |
666 | /* Inner loop uses 154 flops */ |
667 | } |
668 | |
669 | /* End of innermost loop */ |
670 | |
671 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
672 | f+i_coord_offset,fshift+i_shift_offset); |
673 | |
674 | ggid = gid[iidx]; |
675 | /* Update potential energies */ |
676 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
677 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
678 | |
679 | /* Increment number of inner iterations */ |
680 | inneriter += j_index_end - j_index_start; |
681 | |
682 | /* Outer loop uses 20 flops */ |
683 | } |
684 | |
685 | /* Increment number of outer iterations */ |
686 | outeriter += nri; |
687 | |
688 | /* Update outer/inner flops */ |
689 | |
690 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*154)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *154; |
691 | } |
692 | /* |
693 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sse4_1_single |
694 | * Electrostatics interaction: Ewald |
695 | * VdW interaction: LJEwald |
696 | * Geometry: Water3-Particle |
697 | * Calculate force/pot: Force |
698 | */ |
699 | void |
700 | nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sse4_1_single |
701 | (t_nblist * gmx_restrict nlist, |
702 | rvec * gmx_restrict xx, |
703 | rvec * gmx_restrict ff, |
704 | t_forcerec * gmx_restrict fr, |
705 | t_mdatoms * gmx_restrict mdatoms, |
706 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
707 | t_nrnb * gmx_restrict nrnb) |
708 | { |
709 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
710 | * just 0 for non-waters. |
711 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
712 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
713 | */ |
714 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
715 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
716 | int jnrA,jnrB,jnrC,jnrD; |
717 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
718 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
719 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
720 | real rcutoff_scalar; |
721 | real *shiftvec,*fshift,*x,*f; |
722 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
723 | real scratch[4*DIM3]; |
724 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
725 | int vdwioffset0; |
726 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
727 | int vdwioffset1; |
728 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
729 | int vdwioffset2; |
730 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
731 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
732 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
733 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
734 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
735 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
736 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
737 | real *charge; |
738 | int nvdwtype; |
739 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
740 | int *vdwtype; |
741 | real *vdwparam; |
742 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
743 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
744 | __m128 c6grid_00; |
745 | __m128 c6grid_10; |
746 | __m128 c6grid_20; |
747 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
748 | real *vdwgridparam; |
749 | __m128 one_half = _mm_set1_ps(0.5); |
750 | __m128 minus_one = _mm_set1_ps(-1.0); |
751 | __m128i ewitab; |
752 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
753 | real *ewtab; |
754 | __m128 dummy_mask,cutoff_mask; |
755 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
Value stored to 'signbit' during its initialization is never read | |
756 | __m128 one = _mm_set1_ps(1.0); |
757 | __m128 two = _mm_set1_ps(2.0); |
758 | x = xx[0]; |
759 | f = ff[0]; |
760 | |
761 | nri = nlist->nri; |
762 | iinr = nlist->iinr; |
763 | jindex = nlist->jindex; |
764 | jjnr = nlist->jjnr; |
765 | shiftidx = nlist->shift; |
766 | gid = nlist->gid; |
767 | shiftvec = fr->shift_vec[0]; |
768 | fshift = fr->fshift[0]; |
769 | facel = _mm_set1_ps(fr->epsfac); |
770 | charge = mdatoms->chargeA; |
771 | nvdwtype = fr->ntype; |
772 | vdwparam = fr->nbfp; |
773 | vdwtype = mdatoms->typeA; |
774 | vdwgridparam = fr->ljpme_c6grid; |
775 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
776 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
777 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
778 | |
779 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
780 | ewtab = fr->ic->tabq_coul_F; |
781 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
782 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
783 | |
784 | /* Setup water-specific parameters */ |
785 | inr = nlist->iinr[0]; |
786 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
787 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
788 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
789 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
790 | |
791 | /* Avoid stupid compiler warnings */ |
792 | jnrA = jnrB = jnrC = jnrD = 0; |
793 | j_coord_offsetA = 0; |
794 | j_coord_offsetB = 0; |
795 | j_coord_offsetC = 0; |
796 | j_coord_offsetD = 0; |
797 | |
798 | outeriter = 0; |
799 | inneriter = 0; |
800 | |
801 | for(iidx=0;iidx<4*DIM3;iidx++) |
802 | { |
803 | scratch[iidx] = 0.0; |
804 | } |
805 | |
806 | /* Start outer loop over neighborlists */ |
807 | for(iidx=0; iidx<nri; iidx++) |
808 | { |
809 | /* Load shift vector for this list */ |
810 | i_shift_offset = DIM3*shiftidx[iidx]; |
811 | |
812 | /* Load limits for loop over neighbors */ |
813 | j_index_start = jindex[iidx]; |
814 | j_index_end = jindex[iidx+1]; |
815 | |
816 | /* Get outer coordinate index */ |
817 | inr = iinr[iidx]; |
818 | i_coord_offset = DIM3*inr; |
819 | |
820 | /* Load i particle coords and add shift vector */ |
821 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
822 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
823 | |
824 | fix0 = _mm_setzero_ps(); |
825 | fiy0 = _mm_setzero_ps(); |
826 | fiz0 = _mm_setzero_ps(); |
827 | fix1 = _mm_setzero_ps(); |
828 | fiy1 = _mm_setzero_ps(); |
829 | fiz1 = _mm_setzero_ps(); |
830 | fix2 = _mm_setzero_ps(); |
831 | fiy2 = _mm_setzero_ps(); |
832 | fiz2 = _mm_setzero_ps(); |
833 | |
834 | /* Start inner kernel loop */ |
835 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
836 | { |
837 | |
838 | /* Get j neighbor index, and coordinate index */ |
839 | jnrA = jjnr[jidx]; |
840 | jnrB = jjnr[jidx+1]; |
841 | jnrC = jjnr[jidx+2]; |
842 | jnrD = jjnr[jidx+3]; |
843 | j_coord_offsetA = DIM3*jnrA; |
844 | j_coord_offsetB = DIM3*jnrB; |
845 | j_coord_offsetC = DIM3*jnrC; |
846 | j_coord_offsetD = DIM3*jnrD; |
847 | |
848 | /* load j atom coordinates */ |
849 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
850 | x+j_coord_offsetC,x+j_coord_offsetD, |
851 | &jx0,&jy0,&jz0); |
852 | |
853 | /* Calculate displacement vector */ |
854 | dx00 = _mm_sub_ps(ix0,jx0); |
855 | dy00 = _mm_sub_ps(iy0,jy0); |
856 | dz00 = _mm_sub_ps(iz0,jz0); |
857 | dx10 = _mm_sub_ps(ix1,jx0); |
858 | dy10 = _mm_sub_ps(iy1,jy0); |
859 | dz10 = _mm_sub_ps(iz1,jz0); |
860 | dx20 = _mm_sub_ps(ix2,jx0); |
861 | dy20 = _mm_sub_ps(iy2,jy0); |
862 | dz20 = _mm_sub_ps(iz2,jz0); |
863 | |
864 | /* Calculate squared distance and things based on it */ |
865 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
866 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
867 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
868 | |
869 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
870 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
871 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
872 | |
873 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
874 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
875 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
876 | |
877 | /* Load parameters for j particles */ |
878 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
879 | charge+jnrC+0,charge+jnrD+0); |
880 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
881 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
882 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
883 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
884 | |
885 | fjx0 = _mm_setzero_ps(); |
886 | fjy0 = _mm_setzero_ps(); |
887 | fjz0 = _mm_setzero_ps(); |
888 | |
889 | /************************** |
890 | * CALCULATE INTERACTIONS * |
891 | **************************/ |
892 | |
893 | r00 = _mm_mul_ps(rsq00,rinv00); |
894 | |
895 | /* Compute parameters for interactions between i and j atoms */ |
896 | qq00 = _mm_mul_ps(iq0,jq0); |
897 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
898 | vdwparam+vdwioffset0+vdwjidx0B, |
899 | vdwparam+vdwioffset0+vdwjidx0C, |
900 | vdwparam+vdwioffset0+vdwjidx0D, |
901 | &c6_00,&c12_00); |
902 | |
903 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
904 | vdwgridparam+vdwioffset0+vdwjidx0B, |
905 | vdwgridparam+vdwioffset0+vdwjidx0C, |
906 | vdwgridparam+vdwioffset0+vdwjidx0D); |
907 | |
908 | /* EWALD ELECTROSTATICS */ |
909 | |
910 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
911 | ewrt = _mm_mul_ps(r00,ewtabscale); |
912 | ewitab = _mm_cvttps_epi32(ewrt); |
913 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
914 | 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];})), |
915 | 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];})), |
916 | &ewtabF,&ewtabFn); |
917 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
918 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
919 | |
920 | /* Analytical LJ-PME */ |
921 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
922 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
923 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
924 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
925 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
926 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
927 | /* f6A = 6 * C6grid * (1 - poly) */ |
928 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
929 | /* f6B = C6grid * exponent * beta^6 */ |
930 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
931 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
932 | fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00); |
933 | |
934 | fscal = _mm_add_ps(felec,fvdw); |
935 | |
936 | /* Calculate temporary vectorial force */ |
937 | tx = _mm_mul_ps(fscal,dx00); |
938 | ty = _mm_mul_ps(fscal,dy00); |
939 | tz = _mm_mul_ps(fscal,dz00); |
940 | |
941 | /* Update vectorial force */ |
942 | fix0 = _mm_add_ps(fix0,tx); |
943 | fiy0 = _mm_add_ps(fiy0,ty); |
944 | fiz0 = _mm_add_ps(fiz0,tz); |
945 | |
946 | fjx0 = _mm_add_ps(fjx0,tx); |
947 | fjy0 = _mm_add_ps(fjy0,ty); |
948 | fjz0 = _mm_add_ps(fjz0,tz); |
949 | |
950 | /************************** |
951 | * CALCULATE INTERACTIONS * |
952 | **************************/ |
953 | |
954 | r10 = _mm_mul_ps(rsq10,rinv10); |
955 | |
956 | /* Compute parameters for interactions between i and j atoms */ |
957 | qq10 = _mm_mul_ps(iq1,jq0); |
958 | |
959 | /* EWALD ELECTROSTATICS */ |
960 | |
961 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
962 | ewrt = _mm_mul_ps(r10,ewtabscale); |
963 | ewitab = _mm_cvttps_epi32(ewrt); |
964 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
965 | 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];})), |
966 | 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];})), |
967 | &ewtabF,&ewtabFn); |
968 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
969 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
970 | |
971 | fscal = felec; |
972 | |
973 | /* Calculate temporary vectorial force */ |
974 | tx = _mm_mul_ps(fscal,dx10); |
975 | ty = _mm_mul_ps(fscal,dy10); |
976 | tz = _mm_mul_ps(fscal,dz10); |
977 | |
978 | /* Update vectorial force */ |
979 | fix1 = _mm_add_ps(fix1,tx); |
980 | fiy1 = _mm_add_ps(fiy1,ty); |
981 | fiz1 = _mm_add_ps(fiz1,tz); |
982 | |
983 | fjx0 = _mm_add_ps(fjx0,tx); |
984 | fjy0 = _mm_add_ps(fjy0,ty); |
985 | fjz0 = _mm_add_ps(fjz0,tz); |
986 | |
987 | /************************** |
988 | * CALCULATE INTERACTIONS * |
989 | **************************/ |
990 | |
991 | r20 = _mm_mul_ps(rsq20,rinv20); |
992 | |
993 | /* Compute parameters for interactions between i and j atoms */ |
994 | qq20 = _mm_mul_ps(iq2,jq0); |
995 | |
996 | /* EWALD ELECTROSTATICS */ |
997 | |
998 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
999 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1000 | ewitab = _mm_cvttps_epi32(ewrt); |
1001 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1002 | 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];})), |
1003 | 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];})), |
1004 | &ewtabF,&ewtabFn); |
1005 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1006 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1007 | |
1008 | fscal = felec; |
1009 | |
1010 | /* Calculate temporary vectorial force */ |
1011 | tx = _mm_mul_ps(fscal,dx20); |
1012 | ty = _mm_mul_ps(fscal,dy20); |
1013 | tz = _mm_mul_ps(fscal,dz20); |
1014 | |
1015 | /* Update vectorial force */ |
1016 | fix2 = _mm_add_ps(fix2,tx); |
1017 | fiy2 = _mm_add_ps(fiy2,ty); |
1018 | fiz2 = _mm_add_ps(fiz2,tz); |
1019 | |
1020 | fjx0 = _mm_add_ps(fjx0,tx); |
1021 | fjy0 = _mm_add_ps(fjy0,ty); |
1022 | fjz0 = _mm_add_ps(fjz0,tz); |
1023 | |
1024 | fjptrA = f+j_coord_offsetA; |
1025 | fjptrB = f+j_coord_offsetB; |
1026 | fjptrC = f+j_coord_offsetC; |
1027 | fjptrD = f+j_coord_offsetD; |
1028 | |
1029 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1030 | |
1031 | /* Inner loop uses 131 flops */ |
1032 | } |
1033 | |
1034 | if(jidx<j_index_end) |
1035 | { |
1036 | |
1037 | /* Get j neighbor index, and coordinate index */ |
1038 | jnrlistA = jjnr[jidx]; |
1039 | jnrlistB = jjnr[jidx+1]; |
1040 | jnrlistC = jjnr[jidx+2]; |
1041 | jnrlistD = jjnr[jidx+3]; |
1042 | /* Sign of each element will be negative for non-real atoms. |
1043 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1044 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1045 | */ |
1046 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1047 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1048 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1049 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1050 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1051 | j_coord_offsetA = DIM3*jnrA; |
1052 | j_coord_offsetB = DIM3*jnrB; |
1053 | j_coord_offsetC = DIM3*jnrC; |
1054 | j_coord_offsetD = DIM3*jnrD; |
1055 | |
1056 | /* load j atom coordinates */ |
1057 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1058 | x+j_coord_offsetC,x+j_coord_offsetD, |
1059 | &jx0,&jy0,&jz0); |
1060 | |
1061 | /* Calculate displacement vector */ |
1062 | dx00 = _mm_sub_ps(ix0,jx0); |
1063 | dy00 = _mm_sub_ps(iy0,jy0); |
1064 | dz00 = _mm_sub_ps(iz0,jz0); |
1065 | dx10 = _mm_sub_ps(ix1,jx0); |
1066 | dy10 = _mm_sub_ps(iy1,jy0); |
1067 | dz10 = _mm_sub_ps(iz1,jz0); |
1068 | dx20 = _mm_sub_ps(ix2,jx0); |
1069 | dy20 = _mm_sub_ps(iy2,jy0); |
1070 | dz20 = _mm_sub_ps(iz2,jz0); |
1071 | |
1072 | /* Calculate squared distance and things based on it */ |
1073 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1074 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1075 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1076 | |
1077 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1078 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1079 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1080 | |
1081 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1082 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1083 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1084 | |
1085 | /* Load parameters for j particles */ |
1086 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1087 | charge+jnrC+0,charge+jnrD+0); |
1088 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1089 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1090 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1091 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1092 | |
1093 | fjx0 = _mm_setzero_ps(); |
1094 | fjy0 = _mm_setzero_ps(); |
1095 | fjz0 = _mm_setzero_ps(); |
1096 | |
1097 | /************************** |
1098 | * CALCULATE INTERACTIONS * |
1099 | **************************/ |
1100 | |
1101 | r00 = _mm_mul_ps(rsq00,rinv00); |
1102 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1103 | |
1104 | /* Compute parameters for interactions between i and j atoms */ |
1105 | qq00 = _mm_mul_ps(iq0,jq0); |
1106 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1107 | vdwparam+vdwioffset0+vdwjidx0B, |
1108 | vdwparam+vdwioffset0+vdwjidx0C, |
1109 | vdwparam+vdwioffset0+vdwjidx0D, |
1110 | &c6_00,&c12_00); |
1111 | |
1112 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
1113 | vdwgridparam+vdwioffset0+vdwjidx0B, |
1114 | vdwgridparam+vdwioffset0+vdwjidx0C, |
1115 | vdwgridparam+vdwioffset0+vdwjidx0D); |
1116 | |
1117 | /* EWALD ELECTROSTATICS */ |
1118 | |
1119 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1120 | ewrt = _mm_mul_ps(r00,ewtabscale); |
1121 | ewitab = _mm_cvttps_epi32(ewrt); |
1122 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1123 | 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];})), |
1124 | 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];})), |
1125 | &ewtabF,&ewtabFn); |
1126 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1127 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
1128 | |
1129 | /* Analytical LJ-PME */ |
1130 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1131 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
1132 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
1133 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
1134 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
1135 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
1136 | /* f6A = 6 * C6grid * (1 - poly) */ |
1137 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
1138 | /* f6B = C6grid * exponent * beta^6 */ |
1139 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
1140 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
1141 | fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00); |
1142 | |
1143 | fscal = _mm_add_ps(felec,fvdw); |
1144 | |
1145 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1146 | |
1147 | /* Calculate temporary vectorial force */ |
1148 | tx = _mm_mul_ps(fscal,dx00); |
1149 | ty = _mm_mul_ps(fscal,dy00); |
1150 | tz = _mm_mul_ps(fscal,dz00); |
1151 | |
1152 | /* Update vectorial force */ |
1153 | fix0 = _mm_add_ps(fix0,tx); |
1154 | fiy0 = _mm_add_ps(fiy0,ty); |
1155 | fiz0 = _mm_add_ps(fiz0,tz); |
1156 | |
1157 | fjx0 = _mm_add_ps(fjx0,tx); |
1158 | fjy0 = _mm_add_ps(fjy0,ty); |
1159 | fjz0 = _mm_add_ps(fjz0,tz); |
1160 | |
1161 | /************************** |
1162 | * CALCULATE INTERACTIONS * |
1163 | **************************/ |
1164 | |
1165 | r10 = _mm_mul_ps(rsq10,rinv10); |
1166 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1167 | |
1168 | /* Compute parameters for interactions between i and j atoms */ |
1169 | qq10 = _mm_mul_ps(iq1,jq0); |
1170 | |
1171 | /* EWALD ELECTROSTATICS */ |
1172 | |
1173 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1174 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1175 | ewitab = _mm_cvttps_epi32(ewrt); |
1176 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1177 | 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];})), |
1178 | 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];})), |
1179 | &ewtabF,&ewtabFn); |
1180 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1181 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1182 | |
1183 | fscal = felec; |
1184 | |
1185 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1186 | |
1187 | /* Calculate temporary vectorial force */ |
1188 | tx = _mm_mul_ps(fscal,dx10); |
1189 | ty = _mm_mul_ps(fscal,dy10); |
1190 | tz = _mm_mul_ps(fscal,dz10); |
1191 | |
1192 | /* Update vectorial force */ |
1193 | fix1 = _mm_add_ps(fix1,tx); |
1194 | fiy1 = _mm_add_ps(fiy1,ty); |
1195 | fiz1 = _mm_add_ps(fiz1,tz); |
1196 | |
1197 | fjx0 = _mm_add_ps(fjx0,tx); |
1198 | fjy0 = _mm_add_ps(fjy0,ty); |
1199 | fjz0 = _mm_add_ps(fjz0,tz); |
1200 | |
1201 | /************************** |
1202 | * CALCULATE INTERACTIONS * |
1203 | **************************/ |
1204 | |
1205 | r20 = _mm_mul_ps(rsq20,rinv20); |
1206 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1207 | |
1208 | /* Compute parameters for interactions between i and j atoms */ |
1209 | qq20 = _mm_mul_ps(iq2,jq0); |
1210 | |
1211 | /* EWALD ELECTROSTATICS */ |
1212 | |
1213 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1214 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1215 | ewitab = _mm_cvttps_epi32(ewrt); |
1216 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1217 | 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];})), |
1218 | 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];})), |
1219 | &ewtabF,&ewtabFn); |
1220 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1221 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1222 | |
1223 | fscal = felec; |
1224 | |
1225 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1226 | |
1227 | /* Calculate temporary vectorial force */ |
1228 | tx = _mm_mul_ps(fscal,dx20); |
1229 | ty = _mm_mul_ps(fscal,dy20); |
1230 | tz = _mm_mul_ps(fscal,dz20); |
1231 | |
1232 | /* Update vectorial force */ |
1233 | fix2 = _mm_add_ps(fix2,tx); |
1234 | fiy2 = _mm_add_ps(fiy2,ty); |
1235 | fiz2 = _mm_add_ps(fiz2,tz); |
1236 | |
1237 | fjx0 = _mm_add_ps(fjx0,tx); |
1238 | fjy0 = _mm_add_ps(fjy0,ty); |
1239 | fjz0 = _mm_add_ps(fjz0,tz); |
1240 | |
1241 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1242 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1243 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1244 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1245 | |
1246 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1247 | |
1248 | /* Inner loop uses 134 flops */ |
1249 | } |
1250 | |
1251 | /* End of innermost loop */ |
1252 | |
1253 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1254 | f+i_coord_offset,fshift+i_shift_offset); |
1255 | |
1256 | /* Increment number of inner iterations */ |
1257 | inneriter += j_index_end - j_index_start; |
1258 | |
1259 | /* Outer loop uses 18 flops */ |
1260 | } |
1261 | |
1262 | /* Increment number of outer iterations */ |
1263 | outeriter += nri; |
1264 | |
1265 | /* Update outer/inner flops */ |
1266 | |
1267 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*134)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*18 + inneriter *134; |
1268 | } |