File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_sse4_1_single.c |
Location: | line 969, column 5 |
Description: | Value stored to 'j_coord_offsetA' 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 |
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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_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LJEwald |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwioffset3; |
92 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
93 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
94 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
95 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
96 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
97 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
98 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
99 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
100 | real *charge; |
101 | int nvdwtype; |
102 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
103 | int *vdwtype; |
104 | real *vdwparam; |
105 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
106 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
107 | __m128 c6grid_00; |
108 | __m128 c6grid_10; |
109 | __m128 c6grid_20; |
110 | __m128 c6grid_30; |
111 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
112 | real *vdwgridparam; |
113 | __m128 one_half = _mm_set1_ps(0.5); |
114 | __m128 minus_one = _mm_set1_ps(-1.0); |
115 | __m128i ewitab; |
116 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
117 | real *ewtab; |
118 | __m128 dummy_mask,cutoff_mask; |
119 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
120 | __m128 one = _mm_set1_ps(1.0); |
121 | __m128 two = _mm_set1_ps(2.0); |
122 | x = xx[0]; |
123 | f = ff[0]; |
124 | |
125 | nri = nlist->nri; |
126 | iinr = nlist->iinr; |
127 | jindex = nlist->jindex; |
128 | jjnr = nlist->jjnr; |
129 | shiftidx = nlist->shift; |
130 | gid = nlist->gid; |
131 | shiftvec = fr->shift_vec[0]; |
132 | fshift = fr->fshift[0]; |
133 | facel = _mm_set1_ps(fr->epsfac); |
134 | charge = mdatoms->chargeA; |
135 | nvdwtype = fr->ntype; |
136 | vdwparam = fr->nbfp; |
137 | vdwtype = mdatoms->typeA; |
138 | vdwgridparam = fr->ljpme_c6grid; |
139 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
140 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
141 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
142 | |
143 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
144 | ewtab = fr->ic->tabq_coul_FDV0; |
145 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
146 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
147 | |
148 | /* Setup water-specific parameters */ |
149 | inr = nlist->iinr[0]; |
150 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
151 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
152 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
153 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
154 | |
155 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
156 | rcutoff_scalar = fr->rcoulomb; |
157 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
158 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
159 | |
160 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
161 | rvdw = _mm_set1_ps(fr->rvdw); |
162 | |
163 | /* Avoid stupid compiler warnings */ |
164 | jnrA = jnrB = jnrC = jnrD = 0; |
165 | j_coord_offsetA = 0; |
166 | j_coord_offsetB = 0; |
167 | j_coord_offsetC = 0; |
168 | j_coord_offsetD = 0; |
169 | |
170 | outeriter = 0; |
171 | inneriter = 0; |
172 | |
173 | for(iidx=0;iidx<4*DIM3;iidx++) |
174 | { |
175 | scratch[iidx] = 0.0; |
176 | } |
177 | |
178 | /* Start outer loop over neighborlists */ |
179 | for(iidx=0; iidx<nri; iidx++) |
180 | { |
181 | /* Load shift vector for this list */ |
182 | i_shift_offset = DIM3*shiftidx[iidx]; |
183 | |
184 | /* Load limits for loop over neighbors */ |
185 | j_index_start = jindex[iidx]; |
186 | j_index_end = jindex[iidx+1]; |
187 | |
188 | /* Get outer coordinate index */ |
189 | inr = iinr[iidx]; |
190 | i_coord_offset = DIM3*inr; |
191 | |
192 | /* Load i particle coords and add shift vector */ |
193 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
194 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
195 | |
196 | fix0 = _mm_setzero_ps(); |
197 | fiy0 = _mm_setzero_ps(); |
198 | fiz0 = _mm_setzero_ps(); |
199 | fix1 = _mm_setzero_ps(); |
200 | fiy1 = _mm_setzero_ps(); |
201 | fiz1 = _mm_setzero_ps(); |
202 | fix2 = _mm_setzero_ps(); |
203 | fiy2 = _mm_setzero_ps(); |
204 | fiz2 = _mm_setzero_ps(); |
205 | fix3 = _mm_setzero_ps(); |
206 | fiy3 = _mm_setzero_ps(); |
207 | fiz3 = _mm_setzero_ps(); |
208 | |
209 | /* Reset potential sums */ |
210 | velecsum = _mm_setzero_ps(); |
211 | vvdwsum = _mm_setzero_ps(); |
212 | |
213 | /* Start inner kernel loop */ |
214 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
215 | { |
216 | |
217 | /* Get j neighbor index, and coordinate index */ |
218 | jnrA = jjnr[jidx]; |
219 | jnrB = jjnr[jidx+1]; |
220 | jnrC = jjnr[jidx+2]; |
221 | jnrD = jjnr[jidx+3]; |
222 | j_coord_offsetA = DIM3*jnrA; |
223 | j_coord_offsetB = DIM3*jnrB; |
224 | j_coord_offsetC = DIM3*jnrC; |
225 | j_coord_offsetD = DIM3*jnrD; |
226 | |
227 | /* load j atom coordinates */ |
228 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
229 | x+j_coord_offsetC,x+j_coord_offsetD, |
230 | &jx0,&jy0,&jz0); |
231 | |
232 | /* Calculate displacement vector */ |
233 | dx00 = _mm_sub_ps(ix0,jx0); |
234 | dy00 = _mm_sub_ps(iy0,jy0); |
235 | dz00 = _mm_sub_ps(iz0,jz0); |
236 | dx10 = _mm_sub_ps(ix1,jx0); |
237 | dy10 = _mm_sub_ps(iy1,jy0); |
238 | dz10 = _mm_sub_ps(iz1,jz0); |
239 | dx20 = _mm_sub_ps(ix2,jx0); |
240 | dy20 = _mm_sub_ps(iy2,jy0); |
241 | dz20 = _mm_sub_ps(iz2,jz0); |
242 | dx30 = _mm_sub_ps(ix3,jx0); |
243 | dy30 = _mm_sub_ps(iy3,jy0); |
244 | dz30 = _mm_sub_ps(iz3,jz0); |
245 | |
246 | /* Calculate squared distance and things based on it */ |
247 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
248 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
249 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
250 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
251 | |
252 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
253 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
254 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
255 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
256 | |
257 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
258 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
259 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
260 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
261 | |
262 | /* Load parameters for j particles */ |
263 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
264 | charge+jnrC+0,charge+jnrD+0); |
265 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
266 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
267 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
268 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
269 | |
270 | fjx0 = _mm_setzero_ps(); |
271 | fjy0 = _mm_setzero_ps(); |
272 | fjz0 = _mm_setzero_ps(); |
273 | |
274 | /************************** |
275 | * CALCULATE INTERACTIONS * |
276 | **************************/ |
277 | |
278 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
279 | { |
280 | |
281 | r00 = _mm_mul_ps(rsq00,rinv00); |
282 | |
283 | /* Compute parameters for interactions between i and j atoms */ |
284 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
285 | vdwparam+vdwioffset0+vdwjidx0B, |
286 | vdwparam+vdwioffset0+vdwjidx0C, |
287 | vdwparam+vdwioffset0+vdwjidx0D, |
288 | &c6_00,&c12_00); |
289 | |
290 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
291 | vdwgridparam+vdwioffset0+vdwjidx0B, |
292 | vdwgridparam+vdwioffset0+vdwjidx0C, |
293 | vdwgridparam+vdwioffset0+vdwjidx0D); |
294 | |
295 | /* Analytical LJ-PME */ |
296 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
297 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
298 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
299 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
300 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
301 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
302 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
303 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
304 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
305 | 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), |
306 | _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)); |
307 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
308 | 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); |
309 | |
310 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
311 | |
312 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
313 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
314 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
315 | |
316 | fscal = fvdw; |
317 | |
318 | fscal = _mm_and_ps(fscal,cutoff_mask); |
319 | |
320 | /* Calculate temporary vectorial force */ |
321 | tx = _mm_mul_ps(fscal,dx00); |
322 | ty = _mm_mul_ps(fscal,dy00); |
323 | tz = _mm_mul_ps(fscal,dz00); |
324 | |
325 | /* Update vectorial force */ |
326 | fix0 = _mm_add_ps(fix0,tx); |
327 | fiy0 = _mm_add_ps(fiy0,ty); |
328 | fiz0 = _mm_add_ps(fiz0,tz); |
329 | |
330 | fjx0 = _mm_add_ps(fjx0,tx); |
331 | fjy0 = _mm_add_ps(fjy0,ty); |
332 | fjz0 = _mm_add_ps(fjz0,tz); |
333 | |
334 | } |
335 | |
336 | /************************** |
337 | * CALCULATE INTERACTIONS * |
338 | **************************/ |
339 | |
340 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
341 | { |
342 | |
343 | r10 = _mm_mul_ps(rsq10,rinv10); |
344 | |
345 | /* Compute parameters for interactions between i and j atoms */ |
346 | qq10 = _mm_mul_ps(iq1,jq0); |
347 | |
348 | /* EWALD ELECTROSTATICS */ |
349 | |
350 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
351 | ewrt = _mm_mul_ps(r10,ewtabscale); |
352 | ewitab = _mm_cvttps_epi32(ewrt); |
353 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
354 | ewitab = _mm_slli_epi32(ewitab,2); |
355 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
356 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
357 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
358 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
359 | _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); |
360 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
361 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
362 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
363 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
364 | |
365 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
366 | |
367 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
368 | velec = _mm_and_ps(velec,cutoff_mask); |
369 | velecsum = _mm_add_ps(velecsum,velec); |
370 | |
371 | fscal = felec; |
372 | |
373 | fscal = _mm_and_ps(fscal,cutoff_mask); |
374 | |
375 | /* Calculate temporary vectorial force */ |
376 | tx = _mm_mul_ps(fscal,dx10); |
377 | ty = _mm_mul_ps(fscal,dy10); |
378 | tz = _mm_mul_ps(fscal,dz10); |
379 | |
380 | /* Update vectorial force */ |
381 | fix1 = _mm_add_ps(fix1,tx); |
382 | fiy1 = _mm_add_ps(fiy1,ty); |
383 | fiz1 = _mm_add_ps(fiz1,tz); |
384 | |
385 | fjx0 = _mm_add_ps(fjx0,tx); |
386 | fjy0 = _mm_add_ps(fjy0,ty); |
387 | fjz0 = _mm_add_ps(fjz0,tz); |
388 | |
389 | } |
390 | |
391 | /************************** |
392 | * CALCULATE INTERACTIONS * |
393 | **************************/ |
394 | |
395 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
396 | { |
397 | |
398 | r20 = _mm_mul_ps(rsq20,rinv20); |
399 | |
400 | /* Compute parameters for interactions between i and j atoms */ |
401 | qq20 = _mm_mul_ps(iq2,jq0); |
402 | |
403 | /* EWALD ELECTROSTATICS */ |
404 | |
405 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
406 | ewrt = _mm_mul_ps(r20,ewtabscale); |
407 | ewitab = _mm_cvttps_epi32(ewrt); |
408 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
409 | ewitab = _mm_slli_epi32(ewitab,2); |
410 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
411 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
412 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
413 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
414 | _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); |
415 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
416 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
417 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
418 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
419 | |
420 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
421 | |
422 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
423 | velec = _mm_and_ps(velec,cutoff_mask); |
424 | velecsum = _mm_add_ps(velecsum,velec); |
425 | |
426 | fscal = felec; |
427 | |
428 | fscal = _mm_and_ps(fscal,cutoff_mask); |
429 | |
430 | /* Calculate temporary vectorial force */ |
431 | tx = _mm_mul_ps(fscal,dx20); |
432 | ty = _mm_mul_ps(fscal,dy20); |
433 | tz = _mm_mul_ps(fscal,dz20); |
434 | |
435 | /* Update vectorial force */ |
436 | fix2 = _mm_add_ps(fix2,tx); |
437 | fiy2 = _mm_add_ps(fiy2,ty); |
438 | fiz2 = _mm_add_ps(fiz2,tz); |
439 | |
440 | fjx0 = _mm_add_ps(fjx0,tx); |
441 | fjy0 = _mm_add_ps(fjy0,ty); |
442 | fjz0 = _mm_add_ps(fjz0,tz); |
443 | |
444 | } |
445 | |
446 | /************************** |
447 | * CALCULATE INTERACTIONS * |
448 | **************************/ |
449 | |
450 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
451 | { |
452 | |
453 | r30 = _mm_mul_ps(rsq30,rinv30); |
454 | |
455 | /* Compute parameters for interactions between i and j atoms */ |
456 | qq30 = _mm_mul_ps(iq3,jq0); |
457 | |
458 | /* EWALD ELECTROSTATICS */ |
459 | |
460 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
461 | ewrt = _mm_mul_ps(r30,ewtabscale); |
462 | ewitab = _mm_cvttps_epi32(ewrt); |
463 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
464 | ewitab = _mm_slli_epi32(ewitab,2); |
465 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
466 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
467 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
468 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
469 | _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); |
470 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
471 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
472 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec)); |
473 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
474 | |
475 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
476 | |
477 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
478 | velec = _mm_and_ps(velec,cutoff_mask); |
479 | velecsum = _mm_add_ps(velecsum,velec); |
480 | |
481 | fscal = felec; |
482 | |
483 | fscal = _mm_and_ps(fscal,cutoff_mask); |
484 | |
485 | /* Calculate temporary vectorial force */ |
486 | tx = _mm_mul_ps(fscal,dx30); |
487 | ty = _mm_mul_ps(fscal,dy30); |
488 | tz = _mm_mul_ps(fscal,dz30); |
489 | |
490 | /* Update vectorial force */ |
491 | fix3 = _mm_add_ps(fix3,tx); |
492 | fiy3 = _mm_add_ps(fiy3,ty); |
493 | fiz3 = _mm_add_ps(fiz3,tz); |
494 | |
495 | fjx0 = _mm_add_ps(fjx0,tx); |
496 | fjy0 = _mm_add_ps(fjy0,ty); |
497 | fjz0 = _mm_add_ps(fjz0,tz); |
498 | |
499 | } |
500 | |
501 | fjptrA = f+j_coord_offsetA; |
502 | fjptrB = f+j_coord_offsetB; |
503 | fjptrC = f+j_coord_offsetC; |
504 | fjptrD = f+j_coord_offsetD; |
505 | |
506 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
507 | |
508 | /* Inner loop uses 200 flops */ |
509 | } |
510 | |
511 | if(jidx<j_index_end) |
512 | { |
513 | |
514 | /* Get j neighbor index, and coordinate index */ |
515 | jnrlistA = jjnr[jidx]; |
516 | jnrlistB = jjnr[jidx+1]; |
517 | jnrlistC = jjnr[jidx+2]; |
518 | jnrlistD = jjnr[jidx+3]; |
519 | /* Sign of each element will be negative for non-real atoms. |
520 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
521 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
522 | */ |
523 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
524 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
525 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
526 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
527 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
528 | j_coord_offsetA = DIM3*jnrA; |
529 | j_coord_offsetB = DIM3*jnrB; |
530 | j_coord_offsetC = DIM3*jnrC; |
531 | j_coord_offsetD = DIM3*jnrD; |
532 | |
533 | /* load j atom coordinates */ |
534 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
535 | x+j_coord_offsetC,x+j_coord_offsetD, |
536 | &jx0,&jy0,&jz0); |
537 | |
538 | /* Calculate displacement vector */ |
539 | dx00 = _mm_sub_ps(ix0,jx0); |
540 | dy00 = _mm_sub_ps(iy0,jy0); |
541 | dz00 = _mm_sub_ps(iz0,jz0); |
542 | dx10 = _mm_sub_ps(ix1,jx0); |
543 | dy10 = _mm_sub_ps(iy1,jy0); |
544 | dz10 = _mm_sub_ps(iz1,jz0); |
545 | dx20 = _mm_sub_ps(ix2,jx0); |
546 | dy20 = _mm_sub_ps(iy2,jy0); |
547 | dz20 = _mm_sub_ps(iz2,jz0); |
548 | dx30 = _mm_sub_ps(ix3,jx0); |
549 | dy30 = _mm_sub_ps(iy3,jy0); |
550 | dz30 = _mm_sub_ps(iz3,jz0); |
551 | |
552 | /* Calculate squared distance and things based on it */ |
553 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
554 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
555 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
556 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
557 | |
558 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
559 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
560 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
561 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
562 | |
563 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
564 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
565 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
566 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
567 | |
568 | /* Load parameters for j particles */ |
569 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
570 | charge+jnrC+0,charge+jnrD+0); |
571 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
572 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
573 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
574 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
575 | |
576 | fjx0 = _mm_setzero_ps(); |
577 | fjy0 = _mm_setzero_ps(); |
578 | fjz0 = _mm_setzero_ps(); |
579 | |
580 | /************************** |
581 | * CALCULATE INTERACTIONS * |
582 | **************************/ |
583 | |
584 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
585 | { |
586 | |
587 | r00 = _mm_mul_ps(rsq00,rinv00); |
588 | r00 = _mm_andnot_ps(dummy_mask,r00); |
589 | |
590 | /* Compute parameters for interactions between i and j atoms */ |
591 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
592 | vdwparam+vdwioffset0+vdwjidx0B, |
593 | vdwparam+vdwioffset0+vdwjidx0C, |
594 | vdwparam+vdwioffset0+vdwjidx0D, |
595 | &c6_00,&c12_00); |
596 | |
597 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
598 | vdwgridparam+vdwioffset0+vdwjidx0B, |
599 | vdwgridparam+vdwioffset0+vdwjidx0C, |
600 | vdwgridparam+vdwioffset0+vdwjidx0D); |
601 | |
602 | /* Analytical LJ-PME */ |
603 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
604 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
605 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
606 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
607 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
608 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
609 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
610 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
611 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
612 | 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), |
613 | _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)); |
614 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
615 | 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); |
616 | |
617 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
618 | |
619 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
620 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
621 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
622 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
623 | |
624 | fscal = fvdw; |
625 | |
626 | fscal = _mm_and_ps(fscal,cutoff_mask); |
627 | |
628 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
629 | |
630 | /* Calculate temporary vectorial force */ |
631 | tx = _mm_mul_ps(fscal,dx00); |
632 | ty = _mm_mul_ps(fscal,dy00); |
633 | tz = _mm_mul_ps(fscal,dz00); |
634 | |
635 | /* Update vectorial force */ |
636 | fix0 = _mm_add_ps(fix0,tx); |
637 | fiy0 = _mm_add_ps(fiy0,ty); |
638 | fiz0 = _mm_add_ps(fiz0,tz); |
639 | |
640 | fjx0 = _mm_add_ps(fjx0,tx); |
641 | fjy0 = _mm_add_ps(fjy0,ty); |
642 | fjz0 = _mm_add_ps(fjz0,tz); |
643 | |
644 | } |
645 | |
646 | /************************** |
647 | * CALCULATE INTERACTIONS * |
648 | **************************/ |
649 | |
650 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
651 | { |
652 | |
653 | r10 = _mm_mul_ps(rsq10,rinv10); |
654 | r10 = _mm_andnot_ps(dummy_mask,r10); |
655 | |
656 | /* Compute parameters for interactions between i and j atoms */ |
657 | qq10 = _mm_mul_ps(iq1,jq0); |
658 | |
659 | /* EWALD ELECTROSTATICS */ |
660 | |
661 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
662 | ewrt = _mm_mul_ps(r10,ewtabscale); |
663 | ewitab = _mm_cvttps_epi32(ewrt); |
664 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
665 | ewitab = _mm_slli_epi32(ewitab,2); |
666 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
667 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
668 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
669 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
670 | _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); |
671 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
672 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
673 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
674 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
675 | |
676 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
677 | |
678 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
679 | velec = _mm_and_ps(velec,cutoff_mask); |
680 | velec = _mm_andnot_ps(dummy_mask,velec); |
681 | velecsum = _mm_add_ps(velecsum,velec); |
682 | |
683 | fscal = felec; |
684 | |
685 | fscal = _mm_and_ps(fscal,cutoff_mask); |
686 | |
687 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
688 | |
689 | /* Calculate temporary vectorial force */ |
690 | tx = _mm_mul_ps(fscal,dx10); |
691 | ty = _mm_mul_ps(fscal,dy10); |
692 | tz = _mm_mul_ps(fscal,dz10); |
693 | |
694 | /* Update vectorial force */ |
695 | fix1 = _mm_add_ps(fix1,tx); |
696 | fiy1 = _mm_add_ps(fiy1,ty); |
697 | fiz1 = _mm_add_ps(fiz1,tz); |
698 | |
699 | fjx0 = _mm_add_ps(fjx0,tx); |
700 | fjy0 = _mm_add_ps(fjy0,ty); |
701 | fjz0 = _mm_add_ps(fjz0,tz); |
702 | |
703 | } |
704 | |
705 | /************************** |
706 | * CALCULATE INTERACTIONS * |
707 | **************************/ |
708 | |
709 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
710 | { |
711 | |
712 | r20 = _mm_mul_ps(rsq20,rinv20); |
713 | r20 = _mm_andnot_ps(dummy_mask,r20); |
714 | |
715 | /* Compute parameters for interactions between i and j atoms */ |
716 | qq20 = _mm_mul_ps(iq2,jq0); |
717 | |
718 | /* EWALD ELECTROSTATICS */ |
719 | |
720 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
721 | ewrt = _mm_mul_ps(r20,ewtabscale); |
722 | ewitab = _mm_cvttps_epi32(ewrt); |
723 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
724 | ewitab = _mm_slli_epi32(ewitab,2); |
725 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
726 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
727 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
728 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
729 | _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); |
730 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
731 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
732 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
733 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
734 | |
735 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
736 | |
737 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
738 | velec = _mm_and_ps(velec,cutoff_mask); |
739 | velec = _mm_andnot_ps(dummy_mask,velec); |
740 | velecsum = _mm_add_ps(velecsum,velec); |
741 | |
742 | fscal = felec; |
743 | |
744 | fscal = _mm_and_ps(fscal,cutoff_mask); |
745 | |
746 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
747 | |
748 | /* Calculate temporary vectorial force */ |
749 | tx = _mm_mul_ps(fscal,dx20); |
750 | ty = _mm_mul_ps(fscal,dy20); |
751 | tz = _mm_mul_ps(fscal,dz20); |
752 | |
753 | /* Update vectorial force */ |
754 | fix2 = _mm_add_ps(fix2,tx); |
755 | fiy2 = _mm_add_ps(fiy2,ty); |
756 | fiz2 = _mm_add_ps(fiz2,tz); |
757 | |
758 | fjx0 = _mm_add_ps(fjx0,tx); |
759 | fjy0 = _mm_add_ps(fjy0,ty); |
760 | fjz0 = _mm_add_ps(fjz0,tz); |
761 | |
762 | } |
763 | |
764 | /************************** |
765 | * CALCULATE INTERACTIONS * |
766 | **************************/ |
767 | |
768 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
769 | { |
770 | |
771 | r30 = _mm_mul_ps(rsq30,rinv30); |
772 | r30 = _mm_andnot_ps(dummy_mask,r30); |
773 | |
774 | /* Compute parameters for interactions between i and j atoms */ |
775 | qq30 = _mm_mul_ps(iq3,jq0); |
776 | |
777 | /* EWALD ELECTROSTATICS */ |
778 | |
779 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
780 | ewrt = _mm_mul_ps(r30,ewtabscale); |
781 | ewitab = _mm_cvttps_epi32(ewrt); |
782 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
783 | ewitab = _mm_slli_epi32(ewitab,2); |
784 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
785 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
786 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
787 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
788 | _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); |
789 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
790 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
791 | velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec)); |
792 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
793 | |
794 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
795 | |
796 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
797 | velec = _mm_and_ps(velec,cutoff_mask); |
798 | velec = _mm_andnot_ps(dummy_mask,velec); |
799 | velecsum = _mm_add_ps(velecsum,velec); |
800 | |
801 | fscal = felec; |
802 | |
803 | fscal = _mm_and_ps(fscal,cutoff_mask); |
804 | |
805 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
806 | |
807 | /* Calculate temporary vectorial force */ |
808 | tx = _mm_mul_ps(fscal,dx30); |
809 | ty = _mm_mul_ps(fscal,dy30); |
810 | tz = _mm_mul_ps(fscal,dz30); |
811 | |
812 | /* Update vectorial force */ |
813 | fix3 = _mm_add_ps(fix3,tx); |
814 | fiy3 = _mm_add_ps(fiy3,ty); |
815 | fiz3 = _mm_add_ps(fiz3,tz); |
816 | |
817 | fjx0 = _mm_add_ps(fjx0,tx); |
818 | fjy0 = _mm_add_ps(fjy0,ty); |
819 | fjz0 = _mm_add_ps(fjz0,tz); |
820 | |
821 | } |
822 | |
823 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
824 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
825 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
826 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
827 | |
828 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
829 | |
830 | /* Inner loop uses 204 flops */ |
831 | } |
832 | |
833 | /* End of innermost loop */ |
834 | |
835 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
836 | f+i_coord_offset,fshift+i_shift_offset); |
837 | |
838 | ggid = gid[iidx]; |
839 | /* Update potential energies */ |
840 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
841 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
842 | |
843 | /* Increment number of inner iterations */ |
844 | inneriter += j_index_end - j_index_start; |
845 | |
846 | /* Outer loop uses 26 flops */ |
847 | } |
848 | |
849 | /* Increment number of outer iterations */ |
850 | outeriter += nri; |
851 | |
852 | /* Update outer/inner flops */ |
853 | |
854 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*204)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*26 + inneriter *204; |
855 | } |
856 | /* |
857 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_F_sse4_1_single |
858 | * Electrostatics interaction: Ewald |
859 | * VdW interaction: LJEwald |
860 | * Geometry: Water4-Particle |
861 | * Calculate force/pot: Force |
862 | */ |
863 | void |
864 | nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_F_sse4_1_single |
865 | (t_nblist * gmx_restrict nlist, |
866 | rvec * gmx_restrict xx, |
867 | rvec * gmx_restrict ff, |
868 | t_forcerec * gmx_restrict fr, |
869 | t_mdatoms * gmx_restrict mdatoms, |
870 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
871 | t_nrnb * gmx_restrict nrnb) |
872 | { |
873 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
874 | * just 0 for non-waters. |
875 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
876 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
877 | */ |
878 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
879 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
880 | int jnrA,jnrB,jnrC,jnrD; |
881 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
882 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
883 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
884 | real rcutoff_scalar; |
885 | real *shiftvec,*fshift,*x,*f; |
886 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
887 | real scratch[4*DIM3]; |
888 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
889 | int vdwioffset0; |
890 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
891 | int vdwioffset1; |
892 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
893 | int vdwioffset2; |
894 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
895 | int vdwioffset3; |
896 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
897 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
898 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
899 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
900 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
901 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
902 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
903 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
904 | real *charge; |
905 | int nvdwtype; |
906 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
907 | int *vdwtype; |
908 | real *vdwparam; |
909 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
910 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
911 | __m128 c6grid_00; |
912 | __m128 c6grid_10; |
913 | __m128 c6grid_20; |
914 | __m128 c6grid_30; |
915 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
916 | real *vdwgridparam; |
917 | __m128 one_half = _mm_set1_ps(0.5); |
918 | __m128 minus_one = _mm_set1_ps(-1.0); |
919 | __m128i ewitab; |
920 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
921 | real *ewtab; |
922 | __m128 dummy_mask,cutoff_mask; |
923 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
924 | __m128 one = _mm_set1_ps(1.0); |
925 | __m128 two = _mm_set1_ps(2.0); |
926 | x = xx[0]; |
927 | f = ff[0]; |
928 | |
929 | nri = nlist->nri; |
930 | iinr = nlist->iinr; |
931 | jindex = nlist->jindex; |
932 | jjnr = nlist->jjnr; |
933 | shiftidx = nlist->shift; |
934 | gid = nlist->gid; |
935 | shiftvec = fr->shift_vec[0]; |
936 | fshift = fr->fshift[0]; |
937 | facel = _mm_set1_ps(fr->epsfac); |
938 | charge = mdatoms->chargeA; |
939 | nvdwtype = fr->ntype; |
940 | vdwparam = fr->nbfp; |
941 | vdwtype = mdatoms->typeA; |
942 | vdwgridparam = fr->ljpme_c6grid; |
943 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
944 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
945 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
946 | |
947 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
948 | ewtab = fr->ic->tabq_coul_F; |
949 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
950 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
951 | |
952 | /* Setup water-specific parameters */ |
953 | inr = nlist->iinr[0]; |
954 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
955 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
956 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
957 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
958 | |
959 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
960 | rcutoff_scalar = fr->rcoulomb; |
961 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
962 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
963 | |
964 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
965 | rvdw = _mm_set1_ps(fr->rvdw); |
966 | |
967 | /* Avoid stupid compiler warnings */ |
968 | jnrA = jnrB = jnrC = jnrD = 0; |
969 | j_coord_offsetA = 0; |
Value stored to 'j_coord_offsetA' is never read | |
970 | j_coord_offsetB = 0; |
971 | j_coord_offsetC = 0; |
972 | j_coord_offsetD = 0; |
973 | |
974 | outeriter = 0; |
975 | inneriter = 0; |
976 | |
977 | for(iidx=0;iidx<4*DIM3;iidx++) |
978 | { |
979 | scratch[iidx] = 0.0; |
980 | } |
981 | |
982 | /* Start outer loop over neighborlists */ |
983 | for(iidx=0; iidx<nri; iidx++) |
984 | { |
985 | /* Load shift vector for this list */ |
986 | i_shift_offset = DIM3*shiftidx[iidx]; |
987 | |
988 | /* Load limits for loop over neighbors */ |
989 | j_index_start = jindex[iidx]; |
990 | j_index_end = jindex[iidx+1]; |
991 | |
992 | /* Get outer coordinate index */ |
993 | inr = iinr[iidx]; |
994 | i_coord_offset = DIM3*inr; |
995 | |
996 | /* Load i particle coords and add shift vector */ |
997 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
998 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
999 | |
1000 | fix0 = _mm_setzero_ps(); |
1001 | fiy0 = _mm_setzero_ps(); |
1002 | fiz0 = _mm_setzero_ps(); |
1003 | fix1 = _mm_setzero_ps(); |
1004 | fiy1 = _mm_setzero_ps(); |
1005 | fiz1 = _mm_setzero_ps(); |
1006 | fix2 = _mm_setzero_ps(); |
1007 | fiy2 = _mm_setzero_ps(); |
1008 | fiz2 = _mm_setzero_ps(); |
1009 | fix3 = _mm_setzero_ps(); |
1010 | fiy3 = _mm_setzero_ps(); |
1011 | fiz3 = _mm_setzero_ps(); |
1012 | |
1013 | /* Start inner kernel loop */ |
1014 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1015 | { |
1016 | |
1017 | /* Get j neighbor index, and coordinate index */ |
1018 | jnrA = jjnr[jidx]; |
1019 | jnrB = jjnr[jidx+1]; |
1020 | jnrC = jjnr[jidx+2]; |
1021 | jnrD = jjnr[jidx+3]; |
1022 | j_coord_offsetA = DIM3*jnrA; |
1023 | j_coord_offsetB = DIM3*jnrB; |
1024 | j_coord_offsetC = DIM3*jnrC; |
1025 | j_coord_offsetD = DIM3*jnrD; |
1026 | |
1027 | /* load j atom coordinates */ |
1028 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1029 | x+j_coord_offsetC,x+j_coord_offsetD, |
1030 | &jx0,&jy0,&jz0); |
1031 | |
1032 | /* Calculate displacement vector */ |
1033 | dx00 = _mm_sub_ps(ix0,jx0); |
1034 | dy00 = _mm_sub_ps(iy0,jy0); |
1035 | dz00 = _mm_sub_ps(iz0,jz0); |
1036 | dx10 = _mm_sub_ps(ix1,jx0); |
1037 | dy10 = _mm_sub_ps(iy1,jy0); |
1038 | dz10 = _mm_sub_ps(iz1,jz0); |
1039 | dx20 = _mm_sub_ps(ix2,jx0); |
1040 | dy20 = _mm_sub_ps(iy2,jy0); |
1041 | dz20 = _mm_sub_ps(iz2,jz0); |
1042 | dx30 = _mm_sub_ps(ix3,jx0); |
1043 | dy30 = _mm_sub_ps(iy3,jy0); |
1044 | dz30 = _mm_sub_ps(iz3,jz0); |
1045 | |
1046 | /* Calculate squared distance and things based on it */ |
1047 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1048 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1049 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1050 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
1051 | |
1052 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1053 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1054 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1055 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1056 | |
1057 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1058 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1059 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1060 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
1061 | |
1062 | /* Load parameters for j particles */ |
1063 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1064 | charge+jnrC+0,charge+jnrD+0); |
1065 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1066 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1067 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1068 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1069 | |
1070 | fjx0 = _mm_setzero_ps(); |
1071 | fjy0 = _mm_setzero_ps(); |
1072 | fjz0 = _mm_setzero_ps(); |
1073 | |
1074 | /************************** |
1075 | * CALCULATE INTERACTIONS * |
1076 | **************************/ |
1077 | |
1078 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1079 | { |
1080 | |
1081 | r00 = _mm_mul_ps(rsq00,rinv00); |
1082 | |
1083 | /* Compute parameters for interactions between i and j atoms */ |
1084 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1085 | vdwparam+vdwioffset0+vdwjidx0B, |
1086 | vdwparam+vdwioffset0+vdwjidx0C, |
1087 | vdwparam+vdwioffset0+vdwjidx0D, |
1088 | &c6_00,&c12_00); |
1089 | |
1090 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
1091 | vdwgridparam+vdwioffset0+vdwjidx0B, |
1092 | vdwgridparam+vdwioffset0+vdwjidx0C, |
1093 | vdwgridparam+vdwioffset0+vdwjidx0D); |
1094 | |
1095 | /* Analytical LJ-PME */ |
1096 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1097 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
1098 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
1099 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
1100 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
1101 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
1102 | /* f6A = 6 * C6grid * (1 - poly) */ |
1103 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
1104 | /* f6B = C6grid * exponent * beta^6 */ |
1105 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
1106 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
1107 | 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); |
1108 | |
1109 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1110 | |
1111 | fscal = fvdw; |
1112 | |
1113 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1114 | |
1115 | /* Calculate temporary vectorial force */ |
1116 | tx = _mm_mul_ps(fscal,dx00); |
1117 | ty = _mm_mul_ps(fscal,dy00); |
1118 | tz = _mm_mul_ps(fscal,dz00); |
1119 | |
1120 | /* Update vectorial force */ |
1121 | fix0 = _mm_add_ps(fix0,tx); |
1122 | fiy0 = _mm_add_ps(fiy0,ty); |
1123 | fiz0 = _mm_add_ps(fiz0,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 | /************************** |
1132 | * CALCULATE INTERACTIONS * |
1133 | **************************/ |
1134 | |
1135 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1136 | { |
1137 | |
1138 | r10 = _mm_mul_ps(rsq10,rinv10); |
1139 | |
1140 | /* Compute parameters for interactions between i and j atoms */ |
1141 | qq10 = _mm_mul_ps(iq1,jq0); |
1142 | |
1143 | /* EWALD ELECTROSTATICS */ |
1144 | |
1145 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1146 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1147 | ewitab = _mm_cvttps_epi32(ewrt); |
1148 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1149 | 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];})), |
1150 | 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];})), |
1151 | &ewtabF,&ewtabFn); |
1152 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1153 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1154 | |
1155 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1156 | |
1157 | fscal = felec; |
1158 | |
1159 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1160 | |
1161 | /* Calculate temporary vectorial force */ |
1162 | tx = _mm_mul_ps(fscal,dx10); |
1163 | ty = _mm_mul_ps(fscal,dy10); |
1164 | tz = _mm_mul_ps(fscal,dz10); |
1165 | |
1166 | /* Update vectorial force */ |
1167 | fix1 = _mm_add_ps(fix1,tx); |
1168 | fiy1 = _mm_add_ps(fiy1,ty); |
1169 | fiz1 = _mm_add_ps(fiz1,tz); |
1170 | |
1171 | fjx0 = _mm_add_ps(fjx0,tx); |
1172 | fjy0 = _mm_add_ps(fjy0,ty); |
1173 | fjz0 = _mm_add_ps(fjz0,tz); |
1174 | |
1175 | } |
1176 | |
1177 | /************************** |
1178 | * CALCULATE INTERACTIONS * |
1179 | **************************/ |
1180 | |
1181 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1182 | { |
1183 | |
1184 | r20 = _mm_mul_ps(rsq20,rinv20); |
1185 | |
1186 | /* Compute parameters for interactions between i and j atoms */ |
1187 | qq20 = _mm_mul_ps(iq2,jq0); |
1188 | |
1189 | /* EWALD ELECTROSTATICS */ |
1190 | |
1191 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1192 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1193 | ewitab = _mm_cvttps_epi32(ewrt); |
1194 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1195 | 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];})), |
1196 | 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];})), |
1197 | &ewtabF,&ewtabFn); |
1198 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1199 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1200 | |
1201 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1202 | |
1203 | fscal = felec; |
1204 | |
1205 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1206 | |
1207 | /* Calculate temporary vectorial force */ |
1208 | tx = _mm_mul_ps(fscal,dx20); |
1209 | ty = _mm_mul_ps(fscal,dy20); |
1210 | tz = _mm_mul_ps(fscal,dz20); |
1211 | |
1212 | /* Update vectorial force */ |
1213 | fix2 = _mm_add_ps(fix2,tx); |
1214 | fiy2 = _mm_add_ps(fiy2,ty); |
1215 | fiz2 = _mm_add_ps(fiz2,tz); |
1216 | |
1217 | fjx0 = _mm_add_ps(fjx0,tx); |
1218 | fjy0 = _mm_add_ps(fjy0,ty); |
1219 | fjz0 = _mm_add_ps(fjz0,tz); |
1220 | |
1221 | } |
1222 | |
1223 | /************************** |
1224 | * CALCULATE INTERACTIONS * |
1225 | **************************/ |
1226 | |
1227 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
1228 | { |
1229 | |
1230 | r30 = _mm_mul_ps(rsq30,rinv30); |
1231 | |
1232 | /* Compute parameters for interactions between i and j atoms */ |
1233 | qq30 = _mm_mul_ps(iq3,jq0); |
1234 | |
1235 | /* EWALD ELECTROSTATICS */ |
1236 | |
1237 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1238 | ewrt = _mm_mul_ps(r30,ewtabscale); |
1239 | ewitab = _mm_cvttps_epi32(ewrt); |
1240 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1241 | 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];})), |
1242 | 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];})), |
1243 | &ewtabF,&ewtabFn); |
1244 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1245 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
1246 | |
1247 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
1248 | |
1249 | fscal = felec; |
1250 | |
1251 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1252 | |
1253 | /* Calculate temporary vectorial force */ |
1254 | tx = _mm_mul_ps(fscal,dx30); |
1255 | ty = _mm_mul_ps(fscal,dy30); |
1256 | tz = _mm_mul_ps(fscal,dz30); |
1257 | |
1258 | /* Update vectorial force */ |
1259 | fix3 = _mm_add_ps(fix3,tx); |
1260 | fiy3 = _mm_add_ps(fiy3,ty); |
1261 | fiz3 = _mm_add_ps(fiz3,tz); |
1262 | |
1263 | fjx0 = _mm_add_ps(fjx0,tx); |
1264 | fjy0 = _mm_add_ps(fjy0,ty); |
1265 | fjz0 = _mm_add_ps(fjz0,tz); |
1266 | |
1267 | } |
1268 | |
1269 | fjptrA = f+j_coord_offsetA; |
1270 | fjptrB = f+j_coord_offsetB; |
1271 | fjptrC = f+j_coord_offsetC; |
1272 | fjptrD = f+j_coord_offsetD; |
1273 | |
1274 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1275 | |
1276 | /* Inner loop uses 166 flops */ |
1277 | } |
1278 | |
1279 | if(jidx<j_index_end) |
1280 | { |
1281 | |
1282 | /* Get j neighbor index, and coordinate index */ |
1283 | jnrlistA = jjnr[jidx]; |
1284 | jnrlistB = jjnr[jidx+1]; |
1285 | jnrlistC = jjnr[jidx+2]; |
1286 | jnrlistD = jjnr[jidx+3]; |
1287 | /* Sign of each element will be negative for non-real atoms. |
1288 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1289 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1290 | */ |
1291 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1292 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1293 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1294 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1295 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1296 | j_coord_offsetA = DIM3*jnrA; |
1297 | j_coord_offsetB = DIM3*jnrB; |
1298 | j_coord_offsetC = DIM3*jnrC; |
1299 | j_coord_offsetD = DIM3*jnrD; |
1300 | |
1301 | /* load j atom coordinates */ |
1302 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1303 | x+j_coord_offsetC,x+j_coord_offsetD, |
1304 | &jx0,&jy0,&jz0); |
1305 | |
1306 | /* Calculate displacement vector */ |
1307 | dx00 = _mm_sub_ps(ix0,jx0); |
1308 | dy00 = _mm_sub_ps(iy0,jy0); |
1309 | dz00 = _mm_sub_ps(iz0,jz0); |
1310 | dx10 = _mm_sub_ps(ix1,jx0); |
1311 | dy10 = _mm_sub_ps(iy1,jy0); |
1312 | dz10 = _mm_sub_ps(iz1,jz0); |
1313 | dx20 = _mm_sub_ps(ix2,jx0); |
1314 | dy20 = _mm_sub_ps(iy2,jy0); |
1315 | dz20 = _mm_sub_ps(iz2,jz0); |
1316 | dx30 = _mm_sub_ps(ix3,jx0); |
1317 | dy30 = _mm_sub_ps(iy3,jy0); |
1318 | dz30 = _mm_sub_ps(iz3,jz0); |
1319 | |
1320 | /* Calculate squared distance and things based on it */ |
1321 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1322 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1323 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1324 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
1325 | |
1326 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1327 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1328 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1329 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1330 | |
1331 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1332 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1333 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1334 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
1335 | |
1336 | /* Load parameters for j particles */ |
1337 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1338 | charge+jnrC+0,charge+jnrD+0); |
1339 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1340 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1341 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1342 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1343 | |
1344 | fjx0 = _mm_setzero_ps(); |
1345 | fjy0 = _mm_setzero_ps(); |
1346 | fjz0 = _mm_setzero_ps(); |
1347 | |
1348 | /************************** |
1349 | * CALCULATE INTERACTIONS * |
1350 | **************************/ |
1351 | |
1352 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1353 | { |
1354 | |
1355 | r00 = _mm_mul_ps(rsq00,rinv00); |
1356 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1357 | |
1358 | /* Compute parameters for interactions between i and j atoms */ |
1359 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1360 | vdwparam+vdwioffset0+vdwjidx0B, |
1361 | vdwparam+vdwioffset0+vdwjidx0C, |
1362 | vdwparam+vdwioffset0+vdwjidx0D, |
1363 | &c6_00,&c12_00); |
1364 | |
1365 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
1366 | vdwgridparam+vdwioffset0+vdwjidx0B, |
1367 | vdwgridparam+vdwioffset0+vdwjidx0C, |
1368 | vdwgridparam+vdwioffset0+vdwjidx0D); |
1369 | |
1370 | /* Analytical LJ-PME */ |
1371 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1372 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
1373 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
1374 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
1375 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
1376 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
1377 | /* f6A = 6 * C6grid * (1 - poly) */ |
1378 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
1379 | /* f6B = C6grid * exponent * beta^6 */ |
1380 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
1381 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
1382 | 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); |
1383 | |
1384 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1385 | |
1386 | fscal = fvdw; |
1387 | |
1388 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1389 | |
1390 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1391 | |
1392 | /* Calculate temporary vectorial force */ |
1393 | tx = _mm_mul_ps(fscal,dx00); |
1394 | ty = _mm_mul_ps(fscal,dy00); |
1395 | tz = _mm_mul_ps(fscal,dz00); |
1396 | |
1397 | /* Update vectorial force */ |
1398 | fix0 = _mm_add_ps(fix0,tx); |
1399 | fiy0 = _mm_add_ps(fiy0,ty); |
1400 | fiz0 = _mm_add_ps(fiz0,tz); |
1401 | |
1402 | fjx0 = _mm_add_ps(fjx0,tx); |
1403 | fjy0 = _mm_add_ps(fjy0,ty); |
1404 | fjz0 = _mm_add_ps(fjz0,tz); |
1405 | |
1406 | } |
1407 | |
1408 | /************************** |
1409 | * CALCULATE INTERACTIONS * |
1410 | **************************/ |
1411 | |
1412 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1413 | { |
1414 | |
1415 | r10 = _mm_mul_ps(rsq10,rinv10); |
1416 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1417 | |
1418 | /* Compute parameters for interactions between i and j atoms */ |
1419 | qq10 = _mm_mul_ps(iq1,jq0); |
1420 | |
1421 | /* EWALD ELECTROSTATICS */ |
1422 | |
1423 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1424 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1425 | ewitab = _mm_cvttps_epi32(ewrt); |
1426 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1427 | 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];})), |
1428 | 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];})), |
1429 | &ewtabF,&ewtabFn); |
1430 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1431 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1432 | |
1433 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1434 | |
1435 | fscal = felec; |
1436 | |
1437 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1438 | |
1439 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1440 | |
1441 | /* Calculate temporary vectorial force */ |
1442 | tx = _mm_mul_ps(fscal,dx10); |
1443 | ty = _mm_mul_ps(fscal,dy10); |
1444 | tz = _mm_mul_ps(fscal,dz10); |
1445 | |
1446 | /* Update vectorial force */ |
1447 | fix1 = _mm_add_ps(fix1,tx); |
1448 | fiy1 = _mm_add_ps(fiy1,ty); |
1449 | fiz1 = _mm_add_ps(fiz1,tz); |
1450 | |
1451 | fjx0 = _mm_add_ps(fjx0,tx); |
1452 | fjy0 = _mm_add_ps(fjy0,ty); |
1453 | fjz0 = _mm_add_ps(fjz0,tz); |
1454 | |
1455 | } |
1456 | |
1457 | /************************** |
1458 | * CALCULATE INTERACTIONS * |
1459 | **************************/ |
1460 | |
1461 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1462 | { |
1463 | |
1464 | r20 = _mm_mul_ps(rsq20,rinv20); |
1465 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1466 | |
1467 | /* Compute parameters for interactions between i and j atoms */ |
1468 | qq20 = _mm_mul_ps(iq2,jq0); |
1469 | |
1470 | /* EWALD ELECTROSTATICS */ |
1471 | |
1472 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1473 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1474 | ewitab = _mm_cvttps_epi32(ewrt); |
1475 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1476 | 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];})), |
1477 | 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];})), |
1478 | &ewtabF,&ewtabFn); |
1479 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1480 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1481 | |
1482 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1483 | |
1484 | fscal = felec; |
1485 | |
1486 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1487 | |
1488 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1489 | |
1490 | /* Calculate temporary vectorial force */ |
1491 | tx = _mm_mul_ps(fscal,dx20); |
1492 | ty = _mm_mul_ps(fscal,dy20); |
1493 | tz = _mm_mul_ps(fscal,dz20); |
1494 | |
1495 | /* Update vectorial force */ |
1496 | fix2 = _mm_add_ps(fix2,tx); |
1497 | fiy2 = _mm_add_ps(fiy2,ty); |
1498 | fiz2 = _mm_add_ps(fiz2,tz); |
1499 | |
1500 | fjx0 = _mm_add_ps(fjx0,tx); |
1501 | fjy0 = _mm_add_ps(fjy0,ty); |
1502 | fjz0 = _mm_add_ps(fjz0,tz); |
1503 | |
1504 | } |
1505 | |
1506 | /************************** |
1507 | * CALCULATE INTERACTIONS * |
1508 | **************************/ |
1509 | |
1510 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
1511 | { |
1512 | |
1513 | r30 = _mm_mul_ps(rsq30,rinv30); |
1514 | r30 = _mm_andnot_ps(dummy_mask,r30); |
1515 | |
1516 | /* Compute parameters for interactions between i and j atoms */ |
1517 | qq30 = _mm_mul_ps(iq3,jq0); |
1518 | |
1519 | /* EWALD ELECTROSTATICS */ |
1520 | |
1521 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1522 | ewrt = _mm_mul_ps(r30,ewtabscale); |
1523 | ewitab = _mm_cvttps_epi32(ewrt); |
1524 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1525 | 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];})), |
1526 | 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];})), |
1527 | &ewtabF,&ewtabFn); |
1528 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1529 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
1530 | |
1531 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
1532 | |
1533 | fscal = felec; |
1534 | |
1535 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1536 | |
1537 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1538 | |
1539 | /* Calculate temporary vectorial force */ |
1540 | tx = _mm_mul_ps(fscal,dx30); |
1541 | ty = _mm_mul_ps(fscal,dy30); |
1542 | tz = _mm_mul_ps(fscal,dz30); |
1543 | |
1544 | /* Update vectorial force */ |
1545 | fix3 = _mm_add_ps(fix3,tx); |
1546 | fiy3 = _mm_add_ps(fiy3,ty); |
1547 | fiz3 = _mm_add_ps(fiz3,tz); |
1548 | |
1549 | fjx0 = _mm_add_ps(fjx0,tx); |
1550 | fjy0 = _mm_add_ps(fjy0,ty); |
1551 | fjz0 = _mm_add_ps(fjz0,tz); |
1552 | |
1553 | } |
1554 | |
1555 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1556 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1557 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1558 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1559 | |
1560 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1561 | |
1562 | /* Inner loop uses 170 flops */ |
1563 | } |
1564 | |
1565 | /* End of innermost loop */ |
1566 | |
1567 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1568 | f+i_coord_offset,fshift+i_shift_offset); |
1569 | |
1570 | /* Increment number of inner iterations */ |
1571 | inneriter += j_index_end - j_index_start; |
1572 | |
1573 | /* Outer loop uses 24 flops */ |
1574 | } |
1575 | |
1576 | /* Increment number of outer iterations */ |
1577 | outeriter += nri; |
1578 | |
1579 | /* Update outer/inner flops */ |
1580 | |
1581 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*170)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*24 + inneriter *170; |
1582 | } |