File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_sse4_1_single.c |
Location: | line 164, column 5 |
Description: | Value stored to 'j_coord_offsetD' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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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_VdwLJEwSh_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_ElecEwSh_VdwLJEwSh_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 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
152 | rcutoff_scalar = fr->rcoulomb; |
153 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
154 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
155 | |
156 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
157 | rvdw = _mm_set1_ps(fr->rvdw); |
158 | |
159 | /* Avoid stupid compiler warnings */ |
160 | jnrA = jnrB = jnrC = jnrD = 0; |
161 | j_coord_offsetA = 0; |
162 | j_coord_offsetB = 0; |
163 | j_coord_offsetC = 0; |
164 | j_coord_offsetD = 0; |
Value stored to 'j_coord_offsetD' is never read | |
165 | |
166 | outeriter = 0; |
167 | inneriter = 0; |
168 | |
169 | for(iidx=0;iidx<4*DIM3;iidx++) |
170 | { |
171 | scratch[iidx] = 0.0; |
172 | } |
173 | |
174 | /* Start outer loop over neighborlists */ |
175 | for(iidx=0; iidx<nri; iidx++) |
176 | { |
177 | /* Load shift vector for this list */ |
178 | i_shift_offset = DIM3*shiftidx[iidx]; |
179 | |
180 | /* Load limits for loop over neighbors */ |
181 | j_index_start = jindex[iidx]; |
182 | j_index_end = jindex[iidx+1]; |
183 | |
184 | /* Get outer coordinate index */ |
185 | inr = iinr[iidx]; |
186 | i_coord_offset = DIM3*inr; |
187 | |
188 | /* Load i particle coords and add shift vector */ |
189 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
190 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
191 | |
192 | fix0 = _mm_setzero_ps(); |
193 | fiy0 = _mm_setzero_ps(); |
194 | fiz0 = _mm_setzero_ps(); |
195 | fix1 = _mm_setzero_ps(); |
196 | fiy1 = _mm_setzero_ps(); |
197 | fiz1 = _mm_setzero_ps(); |
198 | fix2 = _mm_setzero_ps(); |
199 | fiy2 = _mm_setzero_ps(); |
200 | fiz2 = _mm_setzero_ps(); |
201 | |
202 | /* Reset potential sums */ |
203 | velecsum = _mm_setzero_ps(); |
204 | vvdwsum = _mm_setzero_ps(); |
205 | |
206 | /* Start inner kernel loop */ |
207 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
208 | { |
209 | |
210 | /* Get j neighbor index, and coordinate index */ |
211 | jnrA = jjnr[jidx]; |
212 | jnrB = jjnr[jidx+1]; |
213 | jnrC = jjnr[jidx+2]; |
214 | jnrD = jjnr[jidx+3]; |
215 | j_coord_offsetA = DIM3*jnrA; |
216 | j_coord_offsetB = DIM3*jnrB; |
217 | j_coord_offsetC = DIM3*jnrC; |
218 | j_coord_offsetD = DIM3*jnrD; |
219 | |
220 | /* load j atom coordinates */ |
221 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
222 | x+j_coord_offsetC,x+j_coord_offsetD, |
223 | &jx0,&jy0,&jz0); |
224 | |
225 | /* Calculate displacement vector */ |
226 | dx00 = _mm_sub_ps(ix0,jx0); |
227 | dy00 = _mm_sub_ps(iy0,jy0); |
228 | dz00 = _mm_sub_ps(iz0,jz0); |
229 | dx10 = _mm_sub_ps(ix1,jx0); |
230 | dy10 = _mm_sub_ps(iy1,jy0); |
231 | dz10 = _mm_sub_ps(iz1,jz0); |
232 | dx20 = _mm_sub_ps(ix2,jx0); |
233 | dy20 = _mm_sub_ps(iy2,jy0); |
234 | dz20 = _mm_sub_ps(iz2,jz0); |
235 | |
236 | /* Calculate squared distance and things based on it */ |
237 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
238 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
239 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
240 | |
241 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
242 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
243 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
244 | |
245 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
246 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
247 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
248 | |
249 | /* Load parameters for j particles */ |
250 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
251 | charge+jnrC+0,charge+jnrD+0); |
252 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
253 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
254 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
255 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
256 | |
257 | fjx0 = _mm_setzero_ps(); |
258 | fjy0 = _mm_setzero_ps(); |
259 | fjz0 = _mm_setzero_ps(); |
260 | |
261 | /************************** |
262 | * CALCULATE INTERACTIONS * |
263 | **************************/ |
264 | |
265 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
266 | { |
267 | |
268 | r00 = _mm_mul_ps(rsq00,rinv00); |
269 | |
270 | /* Compute parameters for interactions between i and j atoms */ |
271 | qq00 = _mm_mul_ps(iq0,jq0); |
272 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
273 | vdwparam+vdwioffset0+vdwjidx0B, |
274 | vdwparam+vdwioffset0+vdwjidx0C, |
275 | vdwparam+vdwioffset0+vdwjidx0D, |
276 | &c6_00,&c12_00); |
277 | |
278 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
279 | vdwgridparam+vdwioffset0+vdwjidx0B, |
280 | vdwgridparam+vdwioffset0+vdwjidx0C, |
281 | vdwgridparam+vdwioffset0+vdwjidx0D); |
282 | |
283 | /* EWALD ELECTROSTATICS */ |
284 | |
285 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
286 | ewrt = _mm_mul_ps(r00,ewtabscale); |
287 | ewitab = _mm_cvttps_epi32(ewrt); |
288 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
289 | ewitab = _mm_slli_epi32(ewitab,2); |
290 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
291 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
292 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
293 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
294 | _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); |
295 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
296 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
297 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
298 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
299 | |
300 | /* Analytical LJ-PME */ |
301 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
302 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
303 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
304 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
305 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
306 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
307 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
308 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
309 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
310 | 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), |
311 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth)); |
312 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
313 | 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); |
314 | |
315 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
316 | |
317 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
318 | velec = _mm_and_ps(velec,cutoff_mask); |
319 | velecsum = _mm_add_ps(velecsum,velec); |
320 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
321 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
322 | |
323 | fscal = _mm_add_ps(felec,fvdw); |
324 | |
325 | fscal = _mm_and_ps(fscal,cutoff_mask); |
326 | |
327 | /* Calculate temporary vectorial force */ |
328 | tx = _mm_mul_ps(fscal,dx00); |
329 | ty = _mm_mul_ps(fscal,dy00); |
330 | tz = _mm_mul_ps(fscal,dz00); |
331 | |
332 | /* Update vectorial force */ |
333 | fix0 = _mm_add_ps(fix0,tx); |
334 | fiy0 = _mm_add_ps(fiy0,ty); |
335 | fiz0 = _mm_add_ps(fiz0,tz); |
336 | |
337 | fjx0 = _mm_add_ps(fjx0,tx); |
338 | fjy0 = _mm_add_ps(fjy0,ty); |
339 | fjz0 = _mm_add_ps(fjz0,tz); |
340 | |
341 | } |
342 | |
343 | /************************** |
344 | * CALCULATE INTERACTIONS * |
345 | **************************/ |
346 | |
347 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
348 | { |
349 | |
350 | r10 = _mm_mul_ps(rsq10,rinv10); |
351 | |
352 | /* Compute parameters for interactions between i and j atoms */ |
353 | qq10 = _mm_mul_ps(iq1,jq0); |
354 | |
355 | /* EWALD ELECTROSTATICS */ |
356 | |
357 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
358 | ewrt = _mm_mul_ps(r10,ewtabscale); |
359 | ewitab = _mm_cvttps_epi32(ewrt); |
360 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
361 | ewitab = _mm_slli_epi32(ewitab,2); |
362 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
363 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
364 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
365 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
366 | _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); |
367 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
368 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
369 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
370 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
371 | |
372 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
373 | |
374 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
375 | velec = _mm_and_ps(velec,cutoff_mask); |
376 | velecsum = _mm_add_ps(velecsum,velec); |
377 | |
378 | fscal = felec; |
379 | |
380 | fscal = _mm_and_ps(fscal,cutoff_mask); |
381 | |
382 | /* Calculate temporary vectorial force */ |
383 | tx = _mm_mul_ps(fscal,dx10); |
384 | ty = _mm_mul_ps(fscal,dy10); |
385 | tz = _mm_mul_ps(fscal,dz10); |
386 | |
387 | /* Update vectorial force */ |
388 | fix1 = _mm_add_ps(fix1,tx); |
389 | fiy1 = _mm_add_ps(fiy1,ty); |
390 | fiz1 = _mm_add_ps(fiz1,tz); |
391 | |
392 | fjx0 = _mm_add_ps(fjx0,tx); |
393 | fjy0 = _mm_add_ps(fjy0,ty); |
394 | fjz0 = _mm_add_ps(fjz0,tz); |
395 | |
396 | } |
397 | |
398 | /************************** |
399 | * CALCULATE INTERACTIONS * |
400 | **************************/ |
401 | |
402 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
403 | { |
404 | |
405 | r20 = _mm_mul_ps(rsq20,rinv20); |
406 | |
407 | /* Compute parameters for interactions between i and j atoms */ |
408 | qq20 = _mm_mul_ps(iq2,jq0); |
409 | |
410 | /* EWALD ELECTROSTATICS */ |
411 | |
412 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
413 | ewrt = _mm_mul_ps(r20,ewtabscale); |
414 | ewitab = _mm_cvttps_epi32(ewrt); |
415 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
416 | ewitab = _mm_slli_epi32(ewitab,2); |
417 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
418 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
419 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
420 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
421 | _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); |
422 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
423 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
424 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
425 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
426 | |
427 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
428 | |
429 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
430 | velec = _mm_and_ps(velec,cutoff_mask); |
431 | velecsum = _mm_add_ps(velecsum,velec); |
432 | |
433 | fscal = felec; |
434 | |
435 | fscal = _mm_and_ps(fscal,cutoff_mask); |
436 | |
437 | /* Calculate temporary vectorial force */ |
438 | tx = _mm_mul_ps(fscal,dx20); |
439 | ty = _mm_mul_ps(fscal,dy20); |
440 | tz = _mm_mul_ps(fscal,dz20); |
441 | |
442 | /* Update vectorial force */ |
443 | fix2 = _mm_add_ps(fix2,tx); |
444 | fiy2 = _mm_add_ps(fiy2,ty); |
445 | fiz2 = _mm_add_ps(fiz2,tz); |
446 | |
447 | fjx0 = _mm_add_ps(fjx0,tx); |
448 | fjy0 = _mm_add_ps(fjy0,ty); |
449 | fjz0 = _mm_add_ps(fjz0,tz); |
450 | |
451 | } |
452 | |
453 | fjptrA = f+j_coord_offsetA; |
454 | fjptrB = f+j_coord_offsetB; |
455 | fjptrC = f+j_coord_offsetC; |
456 | fjptrD = f+j_coord_offsetD; |
457 | |
458 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
459 | |
460 | /* Inner loop uses 174 flops */ |
461 | } |
462 | |
463 | if(jidx<j_index_end) |
464 | { |
465 | |
466 | /* Get j neighbor index, and coordinate index */ |
467 | jnrlistA = jjnr[jidx]; |
468 | jnrlistB = jjnr[jidx+1]; |
469 | jnrlistC = jjnr[jidx+2]; |
470 | jnrlistD = jjnr[jidx+3]; |
471 | /* Sign of each element will be negative for non-real atoms. |
472 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
473 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
474 | */ |
475 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
476 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
477 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
478 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
479 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
480 | j_coord_offsetA = DIM3*jnrA; |
481 | j_coord_offsetB = DIM3*jnrB; |
482 | j_coord_offsetC = DIM3*jnrC; |
483 | j_coord_offsetD = DIM3*jnrD; |
484 | |
485 | /* load j atom coordinates */ |
486 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
487 | x+j_coord_offsetC,x+j_coord_offsetD, |
488 | &jx0,&jy0,&jz0); |
489 | |
490 | /* Calculate displacement vector */ |
491 | dx00 = _mm_sub_ps(ix0,jx0); |
492 | dy00 = _mm_sub_ps(iy0,jy0); |
493 | dz00 = _mm_sub_ps(iz0,jz0); |
494 | dx10 = _mm_sub_ps(ix1,jx0); |
495 | dy10 = _mm_sub_ps(iy1,jy0); |
496 | dz10 = _mm_sub_ps(iz1,jz0); |
497 | dx20 = _mm_sub_ps(ix2,jx0); |
498 | dy20 = _mm_sub_ps(iy2,jy0); |
499 | dz20 = _mm_sub_ps(iz2,jz0); |
500 | |
501 | /* Calculate squared distance and things based on it */ |
502 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
503 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
504 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
505 | |
506 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
507 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
508 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
509 | |
510 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
511 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
512 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
513 | |
514 | /* Load parameters for j particles */ |
515 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
516 | charge+jnrC+0,charge+jnrD+0); |
517 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
518 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
519 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
520 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
521 | |
522 | fjx0 = _mm_setzero_ps(); |
523 | fjy0 = _mm_setzero_ps(); |
524 | fjz0 = _mm_setzero_ps(); |
525 | |
526 | /************************** |
527 | * CALCULATE INTERACTIONS * |
528 | **************************/ |
529 | |
530 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
531 | { |
532 | |
533 | r00 = _mm_mul_ps(rsq00,rinv00); |
534 | r00 = _mm_andnot_ps(dummy_mask,r00); |
535 | |
536 | /* Compute parameters for interactions between i and j atoms */ |
537 | qq00 = _mm_mul_ps(iq0,jq0); |
538 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
539 | vdwparam+vdwioffset0+vdwjidx0B, |
540 | vdwparam+vdwioffset0+vdwjidx0C, |
541 | vdwparam+vdwioffset0+vdwjidx0D, |
542 | &c6_00,&c12_00); |
543 | |
544 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
545 | vdwgridparam+vdwioffset0+vdwjidx0B, |
546 | vdwgridparam+vdwioffset0+vdwjidx0C, |
547 | vdwgridparam+vdwioffset0+vdwjidx0D); |
548 | |
549 | /* EWALD ELECTROSTATICS */ |
550 | |
551 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
552 | ewrt = _mm_mul_ps(r00,ewtabscale); |
553 | ewitab = _mm_cvttps_epi32(ewrt); |
554 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
555 | ewitab = _mm_slli_epi32(ewitab,2); |
556 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
557 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
558 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
559 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
560 | _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); |
561 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
562 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
563 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
564 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
565 | |
566 | /* Analytical LJ-PME */ |
567 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
568 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
569 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
570 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
571 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
572 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
573 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
574 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
575 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
576 | 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), |
577 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth)); |
578 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
579 | 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); |
580 | |
581 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
582 | |
583 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
584 | velec = _mm_and_ps(velec,cutoff_mask); |
585 | velec = _mm_andnot_ps(dummy_mask,velec); |
586 | velecsum = _mm_add_ps(velecsum,velec); |
587 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
588 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
589 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
590 | |
591 | fscal = _mm_add_ps(felec,fvdw); |
592 | |
593 | fscal = _mm_and_ps(fscal,cutoff_mask); |
594 | |
595 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
596 | |
597 | /* Calculate temporary vectorial force */ |
598 | tx = _mm_mul_ps(fscal,dx00); |
599 | ty = _mm_mul_ps(fscal,dy00); |
600 | tz = _mm_mul_ps(fscal,dz00); |
601 | |
602 | /* Update vectorial force */ |
603 | fix0 = _mm_add_ps(fix0,tx); |
604 | fiy0 = _mm_add_ps(fiy0,ty); |
605 | fiz0 = _mm_add_ps(fiz0,tz); |
606 | |
607 | fjx0 = _mm_add_ps(fjx0,tx); |
608 | fjy0 = _mm_add_ps(fjy0,ty); |
609 | fjz0 = _mm_add_ps(fjz0,tz); |
610 | |
611 | } |
612 | |
613 | /************************** |
614 | * CALCULATE INTERACTIONS * |
615 | **************************/ |
616 | |
617 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
618 | { |
619 | |
620 | r10 = _mm_mul_ps(rsq10,rinv10); |
621 | r10 = _mm_andnot_ps(dummy_mask,r10); |
622 | |
623 | /* Compute parameters for interactions between i and j atoms */ |
624 | qq10 = _mm_mul_ps(iq1,jq0); |
625 | |
626 | /* EWALD ELECTROSTATICS */ |
627 | |
628 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
629 | ewrt = _mm_mul_ps(r10,ewtabscale); |
630 | ewitab = _mm_cvttps_epi32(ewrt); |
631 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
632 | ewitab = _mm_slli_epi32(ewitab,2); |
633 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
634 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
635 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
636 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
637 | _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); |
638 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
639 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
640 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
641 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
642 | |
643 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
644 | |
645 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
646 | velec = _mm_and_ps(velec,cutoff_mask); |
647 | velec = _mm_andnot_ps(dummy_mask,velec); |
648 | velecsum = _mm_add_ps(velecsum,velec); |
649 | |
650 | fscal = felec; |
651 | |
652 | fscal = _mm_and_ps(fscal,cutoff_mask); |
653 | |
654 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
655 | |
656 | /* Calculate temporary vectorial force */ |
657 | tx = _mm_mul_ps(fscal,dx10); |
658 | ty = _mm_mul_ps(fscal,dy10); |
659 | tz = _mm_mul_ps(fscal,dz10); |
660 | |
661 | /* Update vectorial force */ |
662 | fix1 = _mm_add_ps(fix1,tx); |
663 | fiy1 = _mm_add_ps(fiy1,ty); |
664 | fiz1 = _mm_add_ps(fiz1,tz); |
665 | |
666 | fjx0 = _mm_add_ps(fjx0,tx); |
667 | fjy0 = _mm_add_ps(fjy0,ty); |
668 | fjz0 = _mm_add_ps(fjz0,tz); |
669 | |
670 | } |
671 | |
672 | /************************** |
673 | * CALCULATE INTERACTIONS * |
674 | **************************/ |
675 | |
676 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
677 | { |
678 | |
679 | r20 = _mm_mul_ps(rsq20,rinv20); |
680 | r20 = _mm_andnot_ps(dummy_mask,r20); |
681 | |
682 | /* Compute parameters for interactions between i and j atoms */ |
683 | qq20 = _mm_mul_ps(iq2,jq0); |
684 | |
685 | /* EWALD ELECTROSTATICS */ |
686 | |
687 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
688 | ewrt = _mm_mul_ps(r20,ewtabscale); |
689 | ewitab = _mm_cvttps_epi32(ewrt); |
690 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
691 | ewitab = _mm_slli_epi32(ewitab,2); |
692 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
693 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
694 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
695 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
696 | _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); |
697 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
698 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
699 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
700 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
701 | |
702 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
703 | |
704 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
705 | velec = _mm_and_ps(velec,cutoff_mask); |
706 | velec = _mm_andnot_ps(dummy_mask,velec); |
707 | velecsum = _mm_add_ps(velecsum,velec); |
708 | |
709 | fscal = felec; |
710 | |
711 | fscal = _mm_and_ps(fscal,cutoff_mask); |
712 | |
713 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
714 | |
715 | /* Calculate temporary vectorial force */ |
716 | tx = _mm_mul_ps(fscal,dx20); |
717 | ty = _mm_mul_ps(fscal,dy20); |
718 | tz = _mm_mul_ps(fscal,dz20); |
719 | |
720 | /* Update vectorial force */ |
721 | fix2 = _mm_add_ps(fix2,tx); |
722 | fiy2 = _mm_add_ps(fiy2,ty); |
723 | fiz2 = _mm_add_ps(fiz2,tz); |
724 | |
725 | fjx0 = _mm_add_ps(fjx0,tx); |
726 | fjy0 = _mm_add_ps(fjy0,ty); |
727 | fjz0 = _mm_add_ps(fjz0,tz); |
728 | |
729 | } |
730 | |
731 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
732 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
733 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
734 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
735 | |
736 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
737 | |
738 | /* Inner loop uses 177 flops */ |
739 | } |
740 | |
741 | /* End of innermost loop */ |
742 | |
743 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
744 | f+i_coord_offset,fshift+i_shift_offset); |
745 | |
746 | ggid = gid[iidx]; |
747 | /* Update potential energies */ |
748 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
749 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
750 | |
751 | /* Increment number of inner iterations */ |
752 | inneriter += j_index_end - j_index_start; |
753 | |
754 | /* Outer loop uses 20 flops */ |
755 | } |
756 | |
757 | /* Increment number of outer iterations */ |
758 | outeriter += nri; |
759 | |
760 | /* Update outer/inner flops */ |
761 | |
762 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*177)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *177; |
763 | } |
764 | /* |
765 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sse4_1_single |
766 | * Electrostatics interaction: Ewald |
767 | * VdW interaction: LJEwald |
768 | * Geometry: Water3-Particle |
769 | * Calculate force/pot: Force |
770 | */ |
771 | void |
772 | nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sse4_1_single |
773 | (t_nblist * gmx_restrict nlist, |
774 | rvec * gmx_restrict xx, |
775 | rvec * gmx_restrict ff, |
776 | t_forcerec * gmx_restrict fr, |
777 | t_mdatoms * gmx_restrict mdatoms, |
778 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
779 | t_nrnb * gmx_restrict nrnb) |
780 | { |
781 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
782 | * just 0 for non-waters. |
783 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
784 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
785 | */ |
786 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
787 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
788 | int jnrA,jnrB,jnrC,jnrD; |
789 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
790 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
791 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
792 | real rcutoff_scalar; |
793 | real *shiftvec,*fshift,*x,*f; |
794 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
795 | real scratch[4*DIM3]; |
796 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
797 | int vdwioffset0; |
798 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
799 | int vdwioffset1; |
800 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
801 | int vdwioffset2; |
802 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
803 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
804 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
805 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
806 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
807 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
808 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
809 | real *charge; |
810 | int nvdwtype; |
811 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
812 | int *vdwtype; |
813 | real *vdwparam; |
814 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
815 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
816 | __m128 c6grid_00; |
817 | __m128 c6grid_10; |
818 | __m128 c6grid_20; |
819 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
820 | real *vdwgridparam; |
821 | __m128 one_half = _mm_set1_ps(0.5); |
822 | __m128 minus_one = _mm_set1_ps(-1.0); |
823 | __m128i ewitab; |
824 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
825 | real *ewtab; |
826 | __m128 dummy_mask,cutoff_mask; |
827 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
828 | __m128 one = _mm_set1_ps(1.0); |
829 | __m128 two = _mm_set1_ps(2.0); |
830 | x = xx[0]; |
831 | f = ff[0]; |
832 | |
833 | nri = nlist->nri; |
834 | iinr = nlist->iinr; |
835 | jindex = nlist->jindex; |
836 | jjnr = nlist->jjnr; |
837 | shiftidx = nlist->shift; |
838 | gid = nlist->gid; |
839 | shiftvec = fr->shift_vec[0]; |
840 | fshift = fr->fshift[0]; |
841 | facel = _mm_set1_ps(fr->epsfac); |
842 | charge = mdatoms->chargeA; |
843 | nvdwtype = fr->ntype; |
844 | vdwparam = fr->nbfp; |
845 | vdwtype = mdatoms->typeA; |
846 | vdwgridparam = fr->ljpme_c6grid; |
847 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
848 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
849 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
850 | |
851 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
852 | ewtab = fr->ic->tabq_coul_F; |
853 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
854 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
855 | |
856 | /* Setup water-specific parameters */ |
857 | inr = nlist->iinr[0]; |
858 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
859 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
860 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
861 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
862 | |
863 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
864 | rcutoff_scalar = fr->rcoulomb; |
865 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
866 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
867 | |
868 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
869 | rvdw = _mm_set1_ps(fr->rvdw); |
870 | |
871 | /* Avoid stupid compiler warnings */ |
872 | jnrA = jnrB = jnrC = jnrD = 0; |
873 | j_coord_offsetA = 0; |
874 | j_coord_offsetB = 0; |
875 | j_coord_offsetC = 0; |
876 | j_coord_offsetD = 0; |
877 | |
878 | outeriter = 0; |
879 | inneriter = 0; |
880 | |
881 | for(iidx=0;iidx<4*DIM3;iidx++) |
882 | { |
883 | scratch[iidx] = 0.0; |
884 | } |
885 | |
886 | /* Start outer loop over neighborlists */ |
887 | for(iidx=0; iidx<nri; iidx++) |
888 | { |
889 | /* Load shift vector for this list */ |
890 | i_shift_offset = DIM3*shiftidx[iidx]; |
891 | |
892 | /* Load limits for loop over neighbors */ |
893 | j_index_start = jindex[iidx]; |
894 | j_index_end = jindex[iidx+1]; |
895 | |
896 | /* Get outer coordinate index */ |
897 | inr = iinr[iidx]; |
898 | i_coord_offset = DIM3*inr; |
899 | |
900 | /* Load i particle coords and add shift vector */ |
901 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
902 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
903 | |
904 | fix0 = _mm_setzero_ps(); |
905 | fiy0 = _mm_setzero_ps(); |
906 | fiz0 = _mm_setzero_ps(); |
907 | fix1 = _mm_setzero_ps(); |
908 | fiy1 = _mm_setzero_ps(); |
909 | fiz1 = _mm_setzero_ps(); |
910 | fix2 = _mm_setzero_ps(); |
911 | fiy2 = _mm_setzero_ps(); |
912 | fiz2 = _mm_setzero_ps(); |
913 | |
914 | /* Start inner kernel loop */ |
915 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
916 | { |
917 | |
918 | /* Get j neighbor index, and coordinate index */ |
919 | jnrA = jjnr[jidx]; |
920 | jnrB = jjnr[jidx+1]; |
921 | jnrC = jjnr[jidx+2]; |
922 | jnrD = jjnr[jidx+3]; |
923 | j_coord_offsetA = DIM3*jnrA; |
924 | j_coord_offsetB = DIM3*jnrB; |
925 | j_coord_offsetC = DIM3*jnrC; |
926 | j_coord_offsetD = DIM3*jnrD; |
927 | |
928 | /* load j atom coordinates */ |
929 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
930 | x+j_coord_offsetC,x+j_coord_offsetD, |
931 | &jx0,&jy0,&jz0); |
932 | |
933 | /* Calculate displacement vector */ |
934 | dx00 = _mm_sub_ps(ix0,jx0); |
935 | dy00 = _mm_sub_ps(iy0,jy0); |
936 | dz00 = _mm_sub_ps(iz0,jz0); |
937 | dx10 = _mm_sub_ps(ix1,jx0); |
938 | dy10 = _mm_sub_ps(iy1,jy0); |
939 | dz10 = _mm_sub_ps(iz1,jz0); |
940 | dx20 = _mm_sub_ps(ix2,jx0); |
941 | dy20 = _mm_sub_ps(iy2,jy0); |
942 | dz20 = _mm_sub_ps(iz2,jz0); |
943 | |
944 | /* Calculate squared distance and things based on it */ |
945 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
946 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
947 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
948 | |
949 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
950 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
951 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
952 | |
953 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
954 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
955 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
956 | |
957 | /* Load parameters for j particles */ |
958 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
959 | charge+jnrC+0,charge+jnrD+0); |
960 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
961 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
962 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
963 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
964 | |
965 | fjx0 = _mm_setzero_ps(); |
966 | fjy0 = _mm_setzero_ps(); |
967 | fjz0 = _mm_setzero_ps(); |
968 | |
969 | /************************** |
970 | * CALCULATE INTERACTIONS * |
971 | **************************/ |
972 | |
973 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
974 | { |
975 | |
976 | r00 = _mm_mul_ps(rsq00,rinv00); |
977 | |
978 | /* Compute parameters for interactions between i and j atoms */ |
979 | qq00 = _mm_mul_ps(iq0,jq0); |
980 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
981 | vdwparam+vdwioffset0+vdwjidx0B, |
982 | vdwparam+vdwioffset0+vdwjidx0C, |
983 | vdwparam+vdwioffset0+vdwjidx0D, |
984 | &c6_00,&c12_00); |
985 | |
986 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
987 | vdwgridparam+vdwioffset0+vdwjidx0B, |
988 | vdwgridparam+vdwioffset0+vdwjidx0C, |
989 | vdwgridparam+vdwioffset0+vdwjidx0D); |
990 | |
991 | /* EWALD ELECTROSTATICS */ |
992 | |
993 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
994 | ewrt = _mm_mul_ps(r00,ewtabscale); |
995 | ewitab = _mm_cvttps_epi32(ewrt); |
996 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
997 | 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];})), |
998 | 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];})), |
999 | &ewtabF,&ewtabFn); |
1000 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1001 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
1002 | |
1003 | /* Analytical LJ-PME */ |
1004 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1005 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
1006 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
1007 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
1008 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
1009 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
1010 | /* f6A = 6 * C6grid * (1 - poly) */ |
1011 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
1012 | /* f6B = C6grid * exponent * beta^6 */ |
1013 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
1014 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
1015 | 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); |
1016 | |
1017 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1018 | |
1019 | fscal = _mm_add_ps(felec,fvdw); |
1020 | |
1021 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1022 | |
1023 | /* Calculate temporary vectorial force */ |
1024 | tx = _mm_mul_ps(fscal,dx00); |
1025 | ty = _mm_mul_ps(fscal,dy00); |
1026 | tz = _mm_mul_ps(fscal,dz00); |
1027 | |
1028 | /* Update vectorial force */ |
1029 | fix0 = _mm_add_ps(fix0,tx); |
1030 | fiy0 = _mm_add_ps(fiy0,ty); |
1031 | fiz0 = _mm_add_ps(fiz0,tz); |
1032 | |
1033 | fjx0 = _mm_add_ps(fjx0,tx); |
1034 | fjy0 = _mm_add_ps(fjy0,ty); |
1035 | fjz0 = _mm_add_ps(fjz0,tz); |
1036 | |
1037 | } |
1038 | |
1039 | /************************** |
1040 | * CALCULATE INTERACTIONS * |
1041 | **************************/ |
1042 | |
1043 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1044 | { |
1045 | |
1046 | r10 = _mm_mul_ps(rsq10,rinv10); |
1047 | |
1048 | /* Compute parameters for interactions between i and j atoms */ |
1049 | qq10 = _mm_mul_ps(iq1,jq0); |
1050 | |
1051 | /* EWALD ELECTROSTATICS */ |
1052 | |
1053 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1054 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1055 | ewitab = _mm_cvttps_epi32(ewrt); |
1056 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1057 | 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];})), |
1058 | 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];})), |
1059 | &ewtabF,&ewtabFn); |
1060 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1061 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1062 | |
1063 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1064 | |
1065 | fscal = felec; |
1066 | |
1067 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1068 | |
1069 | /* Calculate temporary vectorial force */ |
1070 | tx = _mm_mul_ps(fscal,dx10); |
1071 | ty = _mm_mul_ps(fscal,dy10); |
1072 | tz = _mm_mul_ps(fscal,dz10); |
1073 | |
1074 | /* Update vectorial force */ |
1075 | fix1 = _mm_add_ps(fix1,tx); |
1076 | fiy1 = _mm_add_ps(fiy1,ty); |
1077 | fiz1 = _mm_add_ps(fiz1,tz); |
1078 | |
1079 | fjx0 = _mm_add_ps(fjx0,tx); |
1080 | fjy0 = _mm_add_ps(fjy0,ty); |
1081 | fjz0 = _mm_add_ps(fjz0,tz); |
1082 | |
1083 | } |
1084 | |
1085 | /************************** |
1086 | * CALCULATE INTERACTIONS * |
1087 | **************************/ |
1088 | |
1089 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1090 | { |
1091 | |
1092 | r20 = _mm_mul_ps(rsq20,rinv20); |
1093 | |
1094 | /* Compute parameters for interactions between i and j atoms */ |
1095 | qq20 = _mm_mul_ps(iq2,jq0); |
1096 | |
1097 | /* EWALD ELECTROSTATICS */ |
1098 | |
1099 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1100 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1101 | ewitab = _mm_cvttps_epi32(ewrt); |
1102 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1103 | 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];})), |
1104 | 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];})), |
1105 | &ewtabF,&ewtabFn); |
1106 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1107 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1108 | |
1109 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1110 | |
1111 | fscal = felec; |
1112 | |
1113 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1114 | |
1115 | /* Calculate temporary vectorial force */ |
1116 | tx = _mm_mul_ps(fscal,dx20); |
1117 | ty = _mm_mul_ps(fscal,dy20); |
1118 | tz = _mm_mul_ps(fscal,dz20); |
1119 | |
1120 | /* Update vectorial force */ |
1121 | fix2 = _mm_add_ps(fix2,tx); |
1122 | fiy2 = _mm_add_ps(fiy2,ty); |
1123 | fiz2 = _mm_add_ps(fiz2,tz); |
1124 | |
1125 | fjx0 = _mm_add_ps(fjx0,tx); |
1126 | fjy0 = _mm_add_ps(fjy0,ty); |
1127 | fjz0 = _mm_add_ps(fjz0,tz); |
1128 | |
1129 | } |
1130 | |
1131 | fjptrA = f+j_coord_offsetA; |
1132 | fjptrB = f+j_coord_offsetB; |
1133 | fjptrC = f+j_coord_offsetC; |
1134 | fjptrD = f+j_coord_offsetD; |
1135 | |
1136 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1137 | |
1138 | /* Inner loop uses 140 flops */ |
1139 | } |
1140 | |
1141 | if(jidx<j_index_end) |
1142 | { |
1143 | |
1144 | /* Get j neighbor index, and coordinate index */ |
1145 | jnrlistA = jjnr[jidx]; |
1146 | jnrlistB = jjnr[jidx+1]; |
1147 | jnrlistC = jjnr[jidx+2]; |
1148 | jnrlistD = jjnr[jidx+3]; |
1149 | /* Sign of each element will be negative for non-real atoms. |
1150 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1151 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1152 | */ |
1153 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1154 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1155 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1156 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1157 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1158 | j_coord_offsetA = DIM3*jnrA; |
1159 | j_coord_offsetB = DIM3*jnrB; |
1160 | j_coord_offsetC = DIM3*jnrC; |
1161 | j_coord_offsetD = DIM3*jnrD; |
1162 | |
1163 | /* load j atom coordinates */ |
1164 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1165 | x+j_coord_offsetC,x+j_coord_offsetD, |
1166 | &jx0,&jy0,&jz0); |
1167 | |
1168 | /* Calculate displacement vector */ |
1169 | dx00 = _mm_sub_ps(ix0,jx0); |
1170 | dy00 = _mm_sub_ps(iy0,jy0); |
1171 | dz00 = _mm_sub_ps(iz0,jz0); |
1172 | dx10 = _mm_sub_ps(ix1,jx0); |
1173 | dy10 = _mm_sub_ps(iy1,jy0); |
1174 | dz10 = _mm_sub_ps(iz1,jz0); |
1175 | dx20 = _mm_sub_ps(ix2,jx0); |
1176 | dy20 = _mm_sub_ps(iy2,jy0); |
1177 | dz20 = _mm_sub_ps(iz2,jz0); |
1178 | |
1179 | /* Calculate squared distance and things based on it */ |
1180 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1181 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1182 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1183 | |
1184 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1185 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1186 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1187 | |
1188 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1189 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1190 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1191 | |
1192 | /* Load parameters for j particles */ |
1193 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1194 | charge+jnrC+0,charge+jnrD+0); |
1195 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1196 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1197 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1198 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1199 | |
1200 | fjx0 = _mm_setzero_ps(); |
1201 | fjy0 = _mm_setzero_ps(); |
1202 | fjz0 = _mm_setzero_ps(); |
1203 | |
1204 | /************************** |
1205 | * CALCULATE INTERACTIONS * |
1206 | **************************/ |
1207 | |
1208 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1209 | { |
1210 | |
1211 | r00 = _mm_mul_ps(rsq00,rinv00); |
1212 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1213 | |
1214 | /* Compute parameters for interactions between i and j atoms */ |
1215 | qq00 = _mm_mul_ps(iq0,jq0); |
1216 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1217 | vdwparam+vdwioffset0+vdwjidx0B, |
1218 | vdwparam+vdwioffset0+vdwjidx0C, |
1219 | vdwparam+vdwioffset0+vdwjidx0D, |
1220 | &c6_00,&c12_00); |
1221 | |
1222 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
1223 | vdwgridparam+vdwioffset0+vdwjidx0B, |
1224 | vdwgridparam+vdwioffset0+vdwjidx0C, |
1225 | vdwgridparam+vdwioffset0+vdwjidx0D); |
1226 | |
1227 | /* EWALD ELECTROSTATICS */ |
1228 | |
1229 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1230 | ewrt = _mm_mul_ps(r00,ewtabscale); |
1231 | ewitab = _mm_cvttps_epi32(ewrt); |
1232 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1233 | 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];})), |
1234 | 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];})), |
1235 | &ewtabF,&ewtabFn); |
1236 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1237 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
1238 | |
1239 | /* Analytical LJ-PME */ |
1240 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1241 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
1242 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
1243 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
1244 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
1245 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
1246 | /* f6A = 6 * C6grid * (1 - poly) */ |
1247 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
1248 | /* f6B = C6grid * exponent * beta^6 */ |
1249 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
1250 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
1251 | 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); |
1252 | |
1253 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1254 | |
1255 | fscal = _mm_add_ps(felec,fvdw); |
1256 | |
1257 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1258 | |
1259 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1260 | |
1261 | /* Calculate temporary vectorial force */ |
1262 | tx = _mm_mul_ps(fscal,dx00); |
1263 | ty = _mm_mul_ps(fscal,dy00); |
1264 | tz = _mm_mul_ps(fscal,dz00); |
1265 | |
1266 | /* Update vectorial force */ |
1267 | fix0 = _mm_add_ps(fix0,tx); |
1268 | fiy0 = _mm_add_ps(fiy0,ty); |
1269 | fiz0 = _mm_add_ps(fiz0,tz); |
1270 | |
1271 | fjx0 = _mm_add_ps(fjx0,tx); |
1272 | fjy0 = _mm_add_ps(fjy0,ty); |
1273 | fjz0 = _mm_add_ps(fjz0,tz); |
1274 | |
1275 | } |
1276 | |
1277 | /************************** |
1278 | * CALCULATE INTERACTIONS * |
1279 | **************************/ |
1280 | |
1281 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1282 | { |
1283 | |
1284 | r10 = _mm_mul_ps(rsq10,rinv10); |
1285 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1286 | |
1287 | /* Compute parameters for interactions between i and j atoms */ |
1288 | qq10 = _mm_mul_ps(iq1,jq0); |
1289 | |
1290 | /* EWALD ELECTROSTATICS */ |
1291 | |
1292 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1293 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1294 | ewitab = _mm_cvttps_epi32(ewrt); |
1295 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1296 | 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];})), |
1297 | 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];})), |
1298 | &ewtabF,&ewtabFn); |
1299 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1300 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1301 | |
1302 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1303 | |
1304 | fscal = felec; |
1305 | |
1306 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1307 | |
1308 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1309 | |
1310 | /* Calculate temporary vectorial force */ |
1311 | tx = _mm_mul_ps(fscal,dx10); |
1312 | ty = _mm_mul_ps(fscal,dy10); |
1313 | tz = _mm_mul_ps(fscal,dz10); |
1314 | |
1315 | /* Update vectorial force */ |
1316 | fix1 = _mm_add_ps(fix1,tx); |
1317 | fiy1 = _mm_add_ps(fiy1,ty); |
1318 | fiz1 = _mm_add_ps(fiz1,tz); |
1319 | |
1320 | fjx0 = _mm_add_ps(fjx0,tx); |
1321 | fjy0 = _mm_add_ps(fjy0,ty); |
1322 | fjz0 = _mm_add_ps(fjz0,tz); |
1323 | |
1324 | } |
1325 | |
1326 | /************************** |
1327 | * CALCULATE INTERACTIONS * |
1328 | **************************/ |
1329 | |
1330 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1331 | { |
1332 | |
1333 | r20 = _mm_mul_ps(rsq20,rinv20); |
1334 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1335 | |
1336 | /* Compute parameters for interactions between i and j atoms */ |
1337 | qq20 = _mm_mul_ps(iq2,jq0); |
1338 | |
1339 | /* EWALD ELECTROSTATICS */ |
1340 | |
1341 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1342 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1343 | ewitab = _mm_cvttps_epi32(ewrt); |
1344 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1345 | 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];})), |
1346 | 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];})), |
1347 | &ewtabF,&ewtabFn); |
1348 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1349 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1350 | |
1351 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1352 | |
1353 | fscal = felec; |
1354 | |
1355 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1356 | |
1357 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1358 | |
1359 | /* Calculate temporary vectorial force */ |
1360 | tx = _mm_mul_ps(fscal,dx20); |
1361 | ty = _mm_mul_ps(fscal,dy20); |
1362 | tz = _mm_mul_ps(fscal,dz20); |
1363 | |
1364 | /* Update vectorial force */ |
1365 | fix2 = _mm_add_ps(fix2,tx); |
1366 | fiy2 = _mm_add_ps(fiy2,ty); |
1367 | fiz2 = _mm_add_ps(fiz2,tz); |
1368 | |
1369 | fjx0 = _mm_add_ps(fjx0,tx); |
1370 | fjy0 = _mm_add_ps(fjy0,ty); |
1371 | fjz0 = _mm_add_ps(fjz0,tz); |
1372 | |
1373 | } |
1374 | |
1375 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1376 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1377 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1378 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1379 | |
1380 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1381 | |
1382 | /* Inner loop uses 143 flops */ |
1383 | } |
1384 | |
1385 | /* End of innermost loop */ |
1386 | |
1387 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1388 | f+i_coord_offset,fshift+i_shift_offset); |
1389 | |
1390 | /* Increment number of inner iterations */ |
1391 | inneriter += j_index_end - j_index_start; |
1392 | |
1393 | /* Outer loop uses 18 flops */ |
1394 | } |
1395 | |
1396 | /* Increment number of outer iterations */ |
1397 | outeriter += nri; |
1398 | |
1399 | /* Update outer/inner flops */ |
1400 | |
1401 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*143)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*18 + inneriter *143; |
1402 | } |