File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_sse4_1_single.c |
Location: | line 888, column 5 |
Description: | Value stored to 'sh_ewald' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
27 | * consider code for inclusion in the official distribution, but |
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_ElecEwSw_VdwLJSw_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
94 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
95 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
96 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
97 | real *charge; |
98 | int nvdwtype; |
99 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
100 | int *vdwtype; |
101 | real *vdwparam; |
102 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
103 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
104 | __m128i ewitab; |
105 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
106 | real *ewtab; |
107 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
108 | real rswitch_scalar,d_scalar; |
109 | __m128 dummy_mask,cutoff_mask; |
110 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
111 | __m128 one = _mm_set1_ps(1.0); |
112 | __m128 two = _mm_set1_ps(2.0); |
113 | x = xx[0]; |
114 | f = ff[0]; |
115 | |
116 | nri = nlist->nri; |
117 | iinr = nlist->iinr; |
118 | jindex = nlist->jindex; |
119 | jjnr = nlist->jjnr; |
120 | shiftidx = nlist->shift; |
121 | gid = nlist->gid; |
122 | shiftvec = fr->shift_vec[0]; |
123 | fshift = fr->fshift[0]; |
124 | facel = _mm_set1_ps(fr->epsfac); |
125 | charge = mdatoms->chargeA; |
126 | nvdwtype = fr->ntype; |
127 | vdwparam = fr->nbfp; |
128 | vdwtype = mdatoms->typeA; |
129 | |
130 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
131 | ewtab = fr->ic->tabq_coul_FDV0; |
132 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
133 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
134 | |
135 | /* Setup water-specific parameters */ |
136 | inr = nlist->iinr[0]; |
137 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
138 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
139 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
140 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
141 | |
142 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
143 | rcutoff_scalar = fr->rcoulomb; |
144 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
145 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
146 | |
147 | rswitch_scalar = fr->rcoulomb_switch; |
148 | rswitch = _mm_set1_ps(rswitch_scalar); |
149 | /* Setup switch parameters */ |
150 | d_scalar = rcutoff_scalar-rswitch_scalar; |
151 | d = _mm_set1_ps(d_scalar); |
152 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
153 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
154 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
155 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
156 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
157 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
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; |
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 | /* EWALD ELECTROSTATICS */ |
279 | |
280 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
281 | ewrt = _mm_mul_ps(r00,ewtabscale); |
282 | ewitab = _mm_cvttps_epi32(ewrt); |
283 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
284 | ewitab = _mm_slli_epi32(ewitab,2); |
285 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
286 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
287 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
288 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
289 | _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); |
290 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
291 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
292 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
293 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
294 | |
295 | /* LENNARD-JONES DISPERSION/REPULSION */ |
296 | |
297 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
298 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
299 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
300 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
301 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
302 | |
303 | d = _mm_sub_ps(r00,rswitch); |
304 | d = _mm_max_ps(d,_mm_setzero_ps()); |
305 | d2 = _mm_mul_ps(d,d); |
306 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
307 | |
308 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
309 | |
310 | /* Evaluate switch function */ |
311 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
312 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
313 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
314 | velec = _mm_mul_ps(velec,sw); |
315 | vvdw = _mm_mul_ps(vvdw,sw); |
316 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
317 | |
318 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
319 | velec = _mm_and_ps(velec,cutoff_mask); |
320 | velecsum = _mm_add_ps(velecsum,velec); |
321 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
322 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
323 | |
324 | fscal = _mm_add_ps(felec,fvdw); |
325 | |
326 | fscal = _mm_and_ps(fscal,cutoff_mask); |
327 | |
328 | /* Calculate temporary vectorial force */ |
329 | tx = _mm_mul_ps(fscal,dx00); |
330 | ty = _mm_mul_ps(fscal,dy00); |
331 | tz = _mm_mul_ps(fscal,dz00); |
332 | |
333 | /* Update vectorial force */ |
334 | fix0 = _mm_add_ps(fix0,tx); |
335 | fiy0 = _mm_add_ps(fiy0,ty); |
336 | fiz0 = _mm_add_ps(fiz0,tz); |
337 | |
338 | fjx0 = _mm_add_ps(fjx0,tx); |
339 | fjy0 = _mm_add_ps(fjy0,ty); |
340 | fjz0 = _mm_add_ps(fjz0,tz); |
341 | |
342 | } |
343 | |
344 | /************************** |
345 | * CALCULATE INTERACTIONS * |
346 | **************************/ |
347 | |
348 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
349 | { |
350 | |
351 | r10 = _mm_mul_ps(rsq10,rinv10); |
352 | |
353 | /* Compute parameters for interactions between i and j atoms */ |
354 | qq10 = _mm_mul_ps(iq1,jq0); |
355 | |
356 | /* EWALD ELECTROSTATICS */ |
357 | |
358 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
359 | ewrt = _mm_mul_ps(r10,ewtabscale); |
360 | ewitab = _mm_cvttps_epi32(ewrt); |
361 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
362 | ewitab = _mm_slli_epi32(ewitab,2); |
363 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
364 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
365 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
366 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
367 | _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); |
368 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
369 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
370 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
371 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
372 | |
373 | d = _mm_sub_ps(r10,rswitch); |
374 | d = _mm_max_ps(d,_mm_setzero_ps()); |
375 | d2 = _mm_mul_ps(d,d); |
376 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
377 | |
378 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
379 | |
380 | /* Evaluate switch function */ |
381 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
382 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) ); |
383 | velec = _mm_mul_ps(velec,sw); |
384 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
385 | |
386 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
387 | velec = _mm_and_ps(velec,cutoff_mask); |
388 | velecsum = _mm_add_ps(velecsum,velec); |
389 | |
390 | fscal = felec; |
391 | |
392 | fscal = _mm_and_ps(fscal,cutoff_mask); |
393 | |
394 | /* Calculate temporary vectorial force */ |
395 | tx = _mm_mul_ps(fscal,dx10); |
396 | ty = _mm_mul_ps(fscal,dy10); |
397 | tz = _mm_mul_ps(fscal,dz10); |
398 | |
399 | /* Update vectorial force */ |
400 | fix1 = _mm_add_ps(fix1,tx); |
401 | fiy1 = _mm_add_ps(fiy1,ty); |
402 | fiz1 = _mm_add_ps(fiz1,tz); |
403 | |
404 | fjx0 = _mm_add_ps(fjx0,tx); |
405 | fjy0 = _mm_add_ps(fjy0,ty); |
406 | fjz0 = _mm_add_ps(fjz0,tz); |
407 | |
408 | } |
409 | |
410 | /************************** |
411 | * CALCULATE INTERACTIONS * |
412 | **************************/ |
413 | |
414 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
415 | { |
416 | |
417 | r20 = _mm_mul_ps(rsq20,rinv20); |
418 | |
419 | /* Compute parameters for interactions between i and j atoms */ |
420 | qq20 = _mm_mul_ps(iq2,jq0); |
421 | |
422 | /* EWALD ELECTROSTATICS */ |
423 | |
424 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
425 | ewrt = _mm_mul_ps(r20,ewtabscale); |
426 | ewitab = _mm_cvttps_epi32(ewrt); |
427 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
428 | ewitab = _mm_slli_epi32(ewitab,2); |
429 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
430 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
431 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
432 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
433 | _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); |
434 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
435 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
436 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
437 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
438 | |
439 | d = _mm_sub_ps(r20,rswitch); |
440 | d = _mm_max_ps(d,_mm_setzero_ps()); |
441 | d2 = _mm_mul_ps(d,d); |
442 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
443 | |
444 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
445 | |
446 | /* Evaluate switch function */ |
447 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
448 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) ); |
449 | velec = _mm_mul_ps(velec,sw); |
450 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
451 | |
452 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
453 | velec = _mm_and_ps(velec,cutoff_mask); |
454 | velecsum = _mm_add_ps(velecsum,velec); |
455 | |
456 | fscal = felec; |
457 | |
458 | fscal = _mm_and_ps(fscal,cutoff_mask); |
459 | |
460 | /* Calculate temporary vectorial force */ |
461 | tx = _mm_mul_ps(fscal,dx20); |
462 | ty = _mm_mul_ps(fscal,dy20); |
463 | tz = _mm_mul_ps(fscal,dz20); |
464 | |
465 | /* Update vectorial force */ |
466 | fix2 = _mm_add_ps(fix2,tx); |
467 | fiy2 = _mm_add_ps(fiy2,ty); |
468 | fiz2 = _mm_add_ps(fiz2,tz); |
469 | |
470 | fjx0 = _mm_add_ps(fjx0,tx); |
471 | fjy0 = _mm_add_ps(fjy0,ty); |
472 | fjz0 = _mm_add_ps(fjz0,tz); |
473 | |
474 | } |
475 | |
476 | fjptrA = f+j_coord_offsetA; |
477 | fjptrB = f+j_coord_offsetB; |
478 | fjptrC = f+j_coord_offsetC; |
479 | fjptrD = f+j_coord_offsetD; |
480 | |
481 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
482 | |
483 | /* Inner loop uses 213 flops */ |
484 | } |
485 | |
486 | if(jidx<j_index_end) |
487 | { |
488 | |
489 | /* Get j neighbor index, and coordinate index */ |
490 | jnrlistA = jjnr[jidx]; |
491 | jnrlistB = jjnr[jidx+1]; |
492 | jnrlistC = jjnr[jidx+2]; |
493 | jnrlistD = jjnr[jidx+3]; |
494 | /* Sign of each element will be negative for non-real atoms. |
495 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
496 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
497 | */ |
498 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
499 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
500 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
501 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
502 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
503 | j_coord_offsetA = DIM3*jnrA; |
504 | j_coord_offsetB = DIM3*jnrB; |
505 | j_coord_offsetC = DIM3*jnrC; |
506 | j_coord_offsetD = DIM3*jnrD; |
507 | |
508 | /* load j atom coordinates */ |
509 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
510 | x+j_coord_offsetC,x+j_coord_offsetD, |
511 | &jx0,&jy0,&jz0); |
512 | |
513 | /* Calculate displacement vector */ |
514 | dx00 = _mm_sub_ps(ix0,jx0); |
515 | dy00 = _mm_sub_ps(iy0,jy0); |
516 | dz00 = _mm_sub_ps(iz0,jz0); |
517 | dx10 = _mm_sub_ps(ix1,jx0); |
518 | dy10 = _mm_sub_ps(iy1,jy0); |
519 | dz10 = _mm_sub_ps(iz1,jz0); |
520 | dx20 = _mm_sub_ps(ix2,jx0); |
521 | dy20 = _mm_sub_ps(iy2,jy0); |
522 | dz20 = _mm_sub_ps(iz2,jz0); |
523 | |
524 | /* Calculate squared distance and things based on it */ |
525 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
526 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
527 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
528 | |
529 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
530 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
531 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
532 | |
533 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
534 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
535 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
536 | |
537 | /* Load parameters for j particles */ |
538 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
539 | charge+jnrC+0,charge+jnrD+0); |
540 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
541 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
542 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
543 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
544 | |
545 | fjx0 = _mm_setzero_ps(); |
546 | fjy0 = _mm_setzero_ps(); |
547 | fjz0 = _mm_setzero_ps(); |
548 | |
549 | /************************** |
550 | * CALCULATE INTERACTIONS * |
551 | **************************/ |
552 | |
553 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
554 | { |
555 | |
556 | r00 = _mm_mul_ps(rsq00,rinv00); |
557 | r00 = _mm_andnot_ps(dummy_mask,r00); |
558 | |
559 | /* Compute parameters for interactions between i and j atoms */ |
560 | qq00 = _mm_mul_ps(iq0,jq0); |
561 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
562 | vdwparam+vdwioffset0+vdwjidx0B, |
563 | vdwparam+vdwioffset0+vdwjidx0C, |
564 | vdwparam+vdwioffset0+vdwjidx0D, |
565 | &c6_00,&c12_00); |
566 | |
567 | /* EWALD ELECTROSTATICS */ |
568 | |
569 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
570 | ewrt = _mm_mul_ps(r00,ewtabscale); |
571 | ewitab = _mm_cvttps_epi32(ewrt); |
572 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
573 | ewitab = _mm_slli_epi32(ewitab,2); |
574 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
575 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
576 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
577 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
578 | _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); |
579 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
580 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
581 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
582 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
583 | |
584 | /* LENNARD-JONES DISPERSION/REPULSION */ |
585 | |
586 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
587 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
588 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
589 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
590 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
591 | |
592 | d = _mm_sub_ps(r00,rswitch); |
593 | d = _mm_max_ps(d,_mm_setzero_ps()); |
594 | d2 = _mm_mul_ps(d,d); |
595 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
596 | |
597 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
598 | |
599 | /* Evaluate switch function */ |
600 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
601 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
602 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
603 | velec = _mm_mul_ps(velec,sw); |
604 | vvdw = _mm_mul_ps(vvdw,sw); |
605 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
606 | |
607 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
608 | velec = _mm_and_ps(velec,cutoff_mask); |
609 | velec = _mm_andnot_ps(dummy_mask,velec); |
610 | velecsum = _mm_add_ps(velecsum,velec); |
611 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
612 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
613 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
614 | |
615 | fscal = _mm_add_ps(felec,fvdw); |
616 | |
617 | fscal = _mm_and_ps(fscal,cutoff_mask); |
618 | |
619 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
620 | |
621 | /* Calculate temporary vectorial force */ |
622 | tx = _mm_mul_ps(fscal,dx00); |
623 | ty = _mm_mul_ps(fscal,dy00); |
624 | tz = _mm_mul_ps(fscal,dz00); |
625 | |
626 | /* Update vectorial force */ |
627 | fix0 = _mm_add_ps(fix0,tx); |
628 | fiy0 = _mm_add_ps(fiy0,ty); |
629 | fiz0 = _mm_add_ps(fiz0,tz); |
630 | |
631 | fjx0 = _mm_add_ps(fjx0,tx); |
632 | fjy0 = _mm_add_ps(fjy0,ty); |
633 | fjz0 = _mm_add_ps(fjz0,tz); |
634 | |
635 | } |
636 | |
637 | /************************** |
638 | * CALCULATE INTERACTIONS * |
639 | **************************/ |
640 | |
641 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
642 | { |
643 | |
644 | r10 = _mm_mul_ps(rsq10,rinv10); |
645 | r10 = _mm_andnot_ps(dummy_mask,r10); |
646 | |
647 | /* Compute parameters for interactions between i and j atoms */ |
648 | qq10 = _mm_mul_ps(iq1,jq0); |
649 | |
650 | /* EWALD ELECTROSTATICS */ |
651 | |
652 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
653 | ewrt = _mm_mul_ps(r10,ewtabscale); |
654 | ewitab = _mm_cvttps_epi32(ewrt); |
655 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
656 | ewitab = _mm_slli_epi32(ewitab,2); |
657 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
658 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
659 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
660 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
661 | _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); |
662 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
663 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
664 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
665 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
666 | |
667 | d = _mm_sub_ps(r10,rswitch); |
668 | d = _mm_max_ps(d,_mm_setzero_ps()); |
669 | d2 = _mm_mul_ps(d,d); |
670 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
671 | |
672 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
673 | |
674 | /* Evaluate switch function */ |
675 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
676 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) ); |
677 | velec = _mm_mul_ps(velec,sw); |
678 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
679 | |
680 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
681 | velec = _mm_and_ps(velec,cutoff_mask); |
682 | velec = _mm_andnot_ps(dummy_mask,velec); |
683 | velecsum = _mm_add_ps(velecsum,velec); |
684 | |
685 | fscal = felec; |
686 | |
687 | fscal = _mm_and_ps(fscal,cutoff_mask); |
688 | |
689 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
690 | |
691 | /* Calculate temporary vectorial force */ |
692 | tx = _mm_mul_ps(fscal,dx10); |
693 | ty = _mm_mul_ps(fscal,dy10); |
694 | tz = _mm_mul_ps(fscal,dz10); |
695 | |
696 | /* Update vectorial force */ |
697 | fix1 = _mm_add_ps(fix1,tx); |
698 | fiy1 = _mm_add_ps(fiy1,ty); |
699 | fiz1 = _mm_add_ps(fiz1,tz); |
700 | |
701 | fjx0 = _mm_add_ps(fjx0,tx); |
702 | fjy0 = _mm_add_ps(fjy0,ty); |
703 | fjz0 = _mm_add_ps(fjz0,tz); |
704 | |
705 | } |
706 | |
707 | /************************** |
708 | * CALCULATE INTERACTIONS * |
709 | **************************/ |
710 | |
711 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
712 | { |
713 | |
714 | r20 = _mm_mul_ps(rsq20,rinv20); |
715 | r20 = _mm_andnot_ps(dummy_mask,r20); |
716 | |
717 | /* Compute parameters for interactions between i and j atoms */ |
718 | qq20 = _mm_mul_ps(iq2,jq0); |
719 | |
720 | /* EWALD ELECTROSTATICS */ |
721 | |
722 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
723 | ewrt = _mm_mul_ps(r20,ewtabscale); |
724 | ewitab = _mm_cvttps_epi32(ewrt); |
725 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
726 | ewitab = _mm_slli_epi32(ewitab,2); |
727 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
728 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
729 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
730 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
731 | _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); |
732 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
733 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
734 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
735 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
736 | |
737 | d = _mm_sub_ps(r20,rswitch); |
738 | d = _mm_max_ps(d,_mm_setzero_ps()); |
739 | d2 = _mm_mul_ps(d,d); |
740 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
741 | |
742 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
743 | |
744 | /* Evaluate switch function */ |
745 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
746 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) ); |
747 | velec = _mm_mul_ps(velec,sw); |
748 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
749 | |
750 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
751 | velec = _mm_and_ps(velec,cutoff_mask); |
752 | velec = _mm_andnot_ps(dummy_mask,velec); |
753 | velecsum = _mm_add_ps(velecsum,velec); |
754 | |
755 | fscal = felec; |
756 | |
757 | fscal = _mm_and_ps(fscal,cutoff_mask); |
758 | |
759 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
760 | |
761 | /* Calculate temporary vectorial force */ |
762 | tx = _mm_mul_ps(fscal,dx20); |
763 | ty = _mm_mul_ps(fscal,dy20); |
764 | tz = _mm_mul_ps(fscal,dz20); |
765 | |
766 | /* Update vectorial force */ |
767 | fix2 = _mm_add_ps(fix2,tx); |
768 | fiy2 = _mm_add_ps(fiy2,ty); |
769 | fiz2 = _mm_add_ps(fiz2,tz); |
770 | |
771 | fjx0 = _mm_add_ps(fjx0,tx); |
772 | fjy0 = _mm_add_ps(fjy0,ty); |
773 | fjz0 = _mm_add_ps(fjz0,tz); |
774 | |
775 | } |
776 | |
777 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
778 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
779 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
780 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
781 | |
782 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
783 | |
784 | /* Inner loop uses 216 flops */ |
785 | } |
786 | |
787 | /* End of innermost loop */ |
788 | |
789 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
790 | f+i_coord_offset,fshift+i_shift_offset); |
791 | |
792 | ggid = gid[iidx]; |
793 | /* Update potential energies */ |
794 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
795 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
796 | |
797 | /* Increment number of inner iterations */ |
798 | inneriter += j_index_end - j_index_start; |
799 | |
800 | /* Outer loop uses 20 flops */ |
801 | } |
802 | |
803 | /* Increment number of outer iterations */ |
804 | outeriter += nri; |
805 | |
806 | /* Update outer/inner flops */ |
807 | |
808 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*216)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *216; |
809 | } |
810 | /* |
811 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_sse4_1_single |
812 | * Electrostatics interaction: Ewald |
813 | * VdW interaction: LennardJones |
814 | * Geometry: Water3-Particle |
815 | * Calculate force/pot: Force |
816 | */ |
817 | void |
818 | nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_sse4_1_single |
819 | (t_nblist * gmx_restrict nlist, |
820 | rvec * gmx_restrict xx, |
821 | rvec * gmx_restrict ff, |
822 | t_forcerec * gmx_restrict fr, |
823 | t_mdatoms * gmx_restrict mdatoms, |
824 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
825 | t_nrnb * gmx_restrict nrnb) |
826 | { |
827 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
828 | * just 0 for non-waters. |
829 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
830 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
831 | */ |
832 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
833 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
834 | int jnrA,jnrB,jnrC,jnrD; |
835 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
836 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
837 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
838 | real rcutoff_scalar; |
839 | real *shiftvec,*fshift,*x,*f; |
840 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
841 | real scratch[4*DIM3]; |
842 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
843 | int vdwioffset0; |
844 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
845 | int vdwioffset1; |
846 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
847 | int vdwioffset2; |
848 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
849 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
850 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
851 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
852 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
853 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
854 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
855 | real *charge; |
856 | int nvdwtype; |
857 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
858 | int *vdwtype; |
859 | real *vdwparam; |
860 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
861 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
862 | __m128i ewitab; |
863 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
864 | real *ewtab; |
865 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
866 | real rswitch_scalar,d_scalar; |
867 | __m128 dummy_mask,cutoff_mask; |
868 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
869 | __m128 one = _mm_set1_ps(1.0); |
870 | __m128 two = _mm_set1_ps(2.0); |
871 | x = xx[0]; |
872 | f = ff[0]; |
873 | |
874 | nri = nlist->nri; |
875 | iinr = nlist->iinr; |
876 | jindex = nlist->jindex; |
877 | jjnr = nlist->jjnr; |
878 | shiftidx = nlist->shift; |
879 | gid = nlist->gid; |
880 | shiftvec = fr->shift_vec[0]; |
881 | fshift = fr->fshift[0]; |
882 | facel = _mm_set1_ps(fr->epsfac); |
883 | charge = mdatoms->chargeA; |
884 | nvdwtype = fr->ntype; |
885 | vdwparam = fr->nbfp; |
886 | vdwtype = mdatoms->typeA; |
887 | |
888 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
Value stored to 'sh_ewald' is never read | |
889 | ewtab = fr->ic->tabq_coul_FDV0; |
890 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
891 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
892 | |
893 | /* Setup water-specific parameters */ |
894 | inr = nlist->iinr[0]; |
895 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
896 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
897 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
898 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
899 | |
900 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
901 | rcutoff_scalar = fr->rcoulomb; |
902 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
903 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
904 | |
905 | rswitch_scalar = fr->rcoulomb_switch; |
906 | rswitch = _mm_set1_ps(rswitch_scalar); |
907 | /* Setup switch parameters */ |
908 | d_scalar = rcutoff_scalar-rswitch_scalar; |
909 | d = _mm_set1_ps(d_scalar); |
910 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
911 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
912 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
913 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
914 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
915 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
916 | |
917 | /* Avoid stupid compiler warnings */ |
918 | jnrA = jnrB = jnrC = jnrD = 0; |
919 | j_coord_offsetA = 0; |
920 | j_coord_offsetB = 0; |
921 | j_coord_offsetC = 0; |
922 | j_coord_offsetD = 0; |
923 | |
924 | outeriter = 0; |
925 | inneriter = 0; |
926 | |
927 | for(iidx=0;iidx<4*DIM3;iidx++) |
928 | { |
929 | scratch[iidx] = 0.0; |
930 | } |
931 | |
932 | /* Start outer loop over neighborlists */ |
933 | for(iidx=0; iidx<nri; iidx++) |
934 | { |
935 | /* Load shift vector for this list */ |
936 | i_shift_offset = DIM3*shiftidx[iidx]; |
937 | |
938 | /* Load limits for loop over neighbors */ |
939 | j_index_start = jindex[iidx]; |
940 | j_index_end = jindex[iidx+1]; |
941 | |
942 | /* Get outer coordinate index */ |
943 | inr = iinr[iidx]; |
944 | i_coord_offset = DIM3*inr; |
945 | |
946 | /* Load i particle coords and add shift vector */ |
947 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
948 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
949 | |
950 | fix0 = _mm_setzero_ps(); |
951 | fiy0 = _mm_setzero_ps(); |
952 | fiz0 = _mm_setzero_ps(); |
953 | fix1 = _mm_setzero_ps(); |
954 | fiy1 = _mm_setzero_ps(); |
955 | fiz1 = _mm_setzero_ps(); |
956 | fix2 = _mm_setzero_ps(); |
957 | fiy2 = _mm_setzero_ps(); |
958 | fiz2 = _mm_setzero_ps(); |
959 | |
960 | /* Start inner kernel loop */ |
961 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
962 | { |
963 | |
964 | /* Get j neighbor index, and coordinate index */ |
965 | jnrA = jjnr[jidx]; |
966 | jnrB = jjnr[jidx+1]; |
967 | jnrC = jjnr[jidx+2]; |
968 | jnrD = jjnr[jidx+3]; |
969 | j_coord_offsetA = DIM3*jnrA; |
970 | j_coord_offsetB = DIM3*jnrB; |
971 | j_coord_offsetC = DIM3*jnrC; |
972 | j_coord_offsetD = DIM3*jnrD; |
973 | |
974 | /* load j atom coordinates */ |
975 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
976 | x+j_coord_offsetC,x+j_coord_offsetD, |
977 | &jx0,&jy0,&jz0); |
978 | |
979 | /* Calculate displacement vector */ |
980 | dx00 = _mm_sub_ps(ix0,jx0); |
981 | dy00 = _mm_sub_ps(iy0,jy0); |
982 | dz00 = _mm_sub_ps(iz0,jz0); |
983 | dx10 = _mm_sub_ps(ix1,jx0); |
984 | dy10 = _mm_sub_ps(iy1,jy0); |
985 | dz10 = _mm_sub_ps(iz1,jz0); |
986 | dx20 = _mm_sub_ps(ix2,jx0); |
987 | dy20 = _mm_sub_ps(iy2,jy0); |
988 | dz20 = _mm_sub_ps(iz2,jz0); |
989 | |
990 | /* Calculate squared distance and things based on it */ |
991 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
992 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
993 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
994 | |
995 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
996 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
997 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
998 | |
999 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1000 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1001 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1002 | |
1003 | /* Load parameters for j particles */ |
1004 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1005 | charge+jnrC+0,charge+jnrD+0); |
1006 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1007 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1008 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1009 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1010 | |
1011 | fjx0 = _mm_setzero_ps(); |
1012 | fjy0 = _mm_setzero_ps(); |
1013 | fjz0 = _mm_setzero_ps(); |
1014 | |
1015 | /************************** |
1016 | * CALCULATE INTERACTIONS * |
1017 | **************************/ |
1018 | |
1019 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1020 | { |
1021 | |
1022 | r00 = _mm_mul_ps(rsq00,rinv00); |
1023 | |
1024 | /* Compute parameters for interactions between i and j atoms */ |
1025 | qq00 = _mm_mul_ps(iq0,jq0); |
1026 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1027 | vdwparam+vdwioffset0+vdwjidx0B, |
1028 | vdwparam+vdwioffset0+vdwjidx0C, |
1029 | vdwparam+vdwioffset0+vdwjidx0D, |
1030 | &c6_00,&c12_00); |
1031 | |
1032 | /* EWALD ELECTROSTATICS */ |
1033 | |
1034 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1035 | ewrt = _mm_mul_ps(r00,ewtabscale); |
1036 | ewitab = _mm_cvttps_epi32(ewrt); |
1037 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1038 | ewitab = _mm_slli_epi32(ewitab,2); |
1039 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1040 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1041 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1042 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1043 | _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); |
1044 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1045 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1046 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
1047 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
1048 | |
1049 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1050 | |
1051 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1052 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
1053 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
1054 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
1055 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
1056 | |
1057 | d = _mm_sub_ps(r00,rswitch); |
1058 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1059 | d2 = _mm_mul_ps(d,d); |
1060 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1061 | |
1062 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1063 | |
1064 | /* Evaluate switch function */ |
1065 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1066 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
1067 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
1068 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1069 | |
1070 | fscal = _mm_add_ps(felec,fvdw); |
1071 | |
1072 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1073 | |
1074 | /* Calculate temporary vectorial force */ |
1075 | tx = _mm_mul_ps(fscal,dx00); |
1076 | ty = _mm_mul_ps(fscal,dy00); |
1077 | tz = _mm_mul_ps(fscal,dz00); |
1078 | |
1079 | /* Update vectorial force */ |
1080 | fix0 = _mm_add_ps(fix0,tx); |
1081 | fiy0 = _mm_add_ps(fiy0,ty); |
1082 | fiz0 = _mm_add_ps(fiz0,tz); |
1083 | |
1084 | fjx0 = _mm_add_ps(fjx0,tx); |
1085 | fjy0 = _mm_add_ps(fjy0,ty); |
1086 | fjz0 = _mm_add_ps(fjz0,tz); |
1087 | |
1088 | } |
1089 | |
1090 | /************************** |
1091 | * CALCULATE INTERACTIONS * |
1092 | **************************/ |
1093 | |
1094 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1095 | { |
1096 | |
1097 | r10 = _mm_mul_ps(rsq10,rinv10); |
1098 | |
1099 | /* Compute parameters for interactions between i and j atoms */ |
1100 | qq10 = _mm_mul_ps(iq1,jq0); |
1101 | |
1102 | /* EWALD ELECTROSTATICS */ |
1103 | |
1104 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1105 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1106 | ewitab = _mm_cvttps_epi32(ewrt); |
1107 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1108 | ewitab = _mm_slli_epi32(ewitab,2); |
1109 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1110 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1111 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1112 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1113 | _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); |
1114 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1115 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1116 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
1117 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1118 | |
1119 | d = _mm_sub_ps(r10,rswitch); |
1120 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1121 | d2 = _mm_mul_ps(d,d); |
1122 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1123 | |
1124 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1125 | |
1126 | /* Evaluate switch function */ |
1127 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1128 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) ); |
1129 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1130 | |
1131 | fscal = felec; |
1132 | |
1133 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1134 | |
1135 | /* Calculate temporary vectorial force */ |
1136 | tx = _mm_mul_ps(fscal,dx10); |
1137 | ty = _mm_mul_ps(fscal,dy10); |
1138 | tz = _mm_mul_ps(fscal,dz10); |
1139 | |
1140 | /* Update vectorial force */ |
1141 | fix1 = _mm_add_ps(fix1,tx); |
1142 | fiy1 = _mm_add_ps(fiy1,ty); |
1143 | fiz1 = _mm_add_ps(fiz1,tz); |
1144 | |
1145 | fjx0 = _mm_add_ps(fjx0,tx); |
1146 | fjy0 = _mm_add_ps(fjy0,ty); |
1147 | fjz0 = _mm_add_ps(fjz0,tz); |
1148 | |
1149 | } |
1150 | |
1151 | /************************** |
1152 | * CALCULATE INTERACTIONS * |
1153 | **************************/ |
1154 | |
1155 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1156 | { |
1157 | |
1158 | r20 = _mm_mul_ps(rsq20,rinv20); |
1159 | |
1160 | /* Compute parameters for interactions between i and j atoms */ |
1161 | qq20 = _mm_mul_ps(iq2,jq0); |
1162 | |
1163 | /* EWALD ELECTROSTATICS */ |
1164 | |
1165 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1166 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1167 | ewitab = _mm_cvttps_epi32(ewrt); |
1168 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1169 | ewitab = _mm_slli_epi32(ewitab,2); |
1170 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1171 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1172 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1173 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1174 | _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); |
1175 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1176 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1177 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
1178 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1179 | |
1180 | d = _mm_sub_ps(r20,rswitch); |
1181 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1182 | d2 = _mm_mul_ps(d,d); |
1183 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1184 | |
1185 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1186 | |
1187 | /* Evaluate switch function */ |
1188 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1189 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) ); |
1190 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1191 | |
1192 | fscal = felec; |
1193 | |
1194 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1195 | |
1196 | /* Calculate temporary vectorial force */ |
1197 | tx = _mm_mul_ps(fscal,dx20); |
1198 | ty = _mm_mul_ps(fscal,dy20); |
1199 | tz = _mm_mul_ps(fscal,dz20); |
1200 | |
1201 | /* Update vectorial force */ |
1202 | fix2 = _mm_add_ps(fix2,tx); |
1203 | fiy2 = _mm_add_ps(fiy2,ty); |
1204 | fiz2 = _mm_add_ps(fiz2,tz); |
1205 | |
1206 | fjx0 = _mm_add_ps(fjx0,tx); |
1207 | fjy0 = _mm_add_ps(fjy0,ty); |
1208 | fjz0 = _mm_add_ps(fjz0,tz); |
1209 | |
1210 | } |
1211 | |
1212 | fjptrA = f+j_coord_offsetA; |
1213 | fjptrB = f+j_coord_offsetB; |
1214 | fjptrC = f+j_coord_offsetC; |
1215 | fjptrD = f+j_coord_offsetD; |
1216 | |
1217 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1218 | |
1219 | /* Inner loop uses 201 flops */ |
1220 | } |
1221 | |
1222 | if(jidx<j_index_end) |
1223 | { |
1224 | |
1225 | /* Get j neighbor index, and coordinate index */ |
1226 | jnrlistA = jjnr[jidx]; |
1227 | jnrlistB = jjnr[jidx+1]; |
1228 | jnrlistC = jjnr[jidx+2]; |
1229 | jnrlistD = jjnr[jidx+3]; |
1230 | /* Sign of each element will be negative for non-real atoms. |
1231 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1232 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1233 | */ |
1234 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1235 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1236 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1237 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1238 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1239 | j_coord_offsetA = DIM3*jnrA; |
1240 | j_coord_offsetB = DIM3*jnrB; |
1241 | j_coord_offsetC = DIM3*jnrC; |
1242 | j_coord_offsetD = DIM3*jnrD; |
1243 | |
1244 | /* load j atom coordinates */ |
1245 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1246 | x+j_coord_offsetC,x+j_coord_offsetD, |
1247 | &jx0,&jy0,&jz0); |
1248 | |
1249 | /* Calculate displacement vector */ |
1250 | dx00 = _mm_sub_ps(ix0,jx0); |
1251 | dy00 = _mm_sub_ps(iy0,jy0); |
1252 | dz00 = _mm_sub_ps(iz0,jz0); |
1253 | dx10 = _mm_sub_ps(ix1,jx0); |
1254 | dy10 = _mm_sub_ps(iy1,jy0); |
1255 | dz10 = _mm_sub_ps(iz1,jz0); |
1256 | dx20 = _mm_sub_ps(ix2,jx0); |
1257 | dy20 = _mm_sub_ps(iy2,jy0); |
1258 | dz20 = _mm_sub_ps(iz2,jz0); |
1259 | |
1260 | /* Calculate squared distance and things based on it */ |
1261 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1262 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1263 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1264 | |
1265 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1266 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1267 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1268 | |
1269 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1270 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1271 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1272 | |
1273 | /* Load parameters for j particles */ |
1274 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1275 | charge+jnrC+0,charge+jnrD+0); |
1276 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1277 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1278 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1279 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1280 | |
1281 | fjx0 = _mm_setzero_ps(); |
1282 | fjy0 = _mm_setzero_ps(); |
1283 | fjz0 = _mm_setzero_ps(); |
1284 | |
1285 | /************************** |
1286 | * CALCULATE INTERACTIONS * |
1287 | **************************/ |
1288 | |
1289 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1290 | { |
1291 | |
1292 | r00 = _mm_mul_ps(rsq00,rinv00); |
1293 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1294 | |
1295 | /* Compute parameters for interactions between i and j atoms */ |
1296 | qq00 = _mm_mul_ps(iq0,jq0); |
1297 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1298 | vdwparam+vdwioffset0+vdwjidx0B, |
1299 | vdwparam+vdwioffset0+vdwjidx0C, |
1300 | vdwparam+vdwioffset0+vdwjidx0D, |
1301 | &c6_00,&c12_00); |
1302 | |
1303 | /* EWALD ELECTROSTATICS */ |
1304 | |
1305 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1306 | ewrt = _mm_mul_ps(r00,ewtabscale); |
1307 | ewitab = _mm_cvttps_epi32(ewrt); |
1308 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1309 | ewitab = _mm_slli_epi32(ewitab,2); |
1310 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1311 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1312 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1313 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1314 | _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); |
1315 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1316 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1317 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
1318 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
1319 | |
1320 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1321 | |
1322 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1323 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
1324 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
1325 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
1326 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
1327 | |
1328 | d = _mm_sub_ps(r00,rswitch); |
1329 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1330 | d2 = _mm_mul_ps(d,d); |
1331 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1332 | |
1333 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1334 | |
1335 | /* Evaluate switch function */ |
1336 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1337 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
1338 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
1339 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1340 | |
1341 | fscal = _mm_add_ps(felec,fvdw); |
1342 | |
1343 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1344 | |
1345 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1346 | |
1347 | /* Calculate temporary vectorial force */ |
1348 | tx = _mm_mul_ps(fscal,dx00); |
1349 | ty = _mm_mul_ps(fscal,dy00); |
1350 | tz = _mm_mul_ps(fscal,dz00); |
1351 | |
1352 | /* Update vectorial force */ |
1353 | fix0 = _mm_add_ps(fix0,tx); |
1354 | fiy0 = _mm_add_ps(fiy0,ty); |
1355 | fiz0 = _mm_add_ps(fiz0,tz); |
1356 | |
1357 | fjx0 = _mm_add_ps(fjx0,tx); |
1358 | fjy0 = _mm_add_ps(fjy0,ty); |
1359 | fjz0 = _mm_add_ps(fjz0,tz); |
1360 | |
1361 | } |
1362 | |
1363 | /************************** |
1364 | * CALCULATE INTERACTIONS * |
1365 | **************************/ |
1366 | |
1367 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1368 | { |
1369 | |
1370 | r10 = _mm_mul_ps(rsq10,rinv10); |
1371 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1372 | |
1373 | /* Compute parameters for interactions between i and j atoms */ |
1374 | qq10 = _mm_mul_ps(iq1,jq0); |
1375 | |
1376 | /* EWALD ELECTROSTATICS */ |
1377 | |
1378 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1379 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1380 | ewitab = _mm_cvttps_epi32(ewrt); |
1381 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1382 | ewitab = _mm_slli_epi32(ewitab,2); |
1383 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1384 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1385 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1386 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1387 | _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); |
1388 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1389 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1390 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
1391 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1392 | |
1393 | d = _mm_sub_ps(r10,rswitch); |
1394 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1395 | d2 = _mm_mul_ps(d,d); |
1396 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1397 | |
1398 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1399 | |
1400 | /* Evaluate switch function */ |
1401 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1402 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) ); |
1403 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1404 | |
1405 | fscal = felec; |
1406 | |
1407 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1408 | |
1409 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1410 | |
1411 | /* Calculate temporary vectorial force */ |
1412 | tx = _mm_mul_ps(fscal,dx10); |
1413 | ty = _mm_mul_ps(fscal,dy10); |
1414 | tz = _mm_mul_ps(fscal,dz10); |
1415 | |
1416 | /* Update vectorial force */ |
1417 | fix1 = _mm_add_ps(fix1,tx); |
1418 | fiy1 = _mm_add_ps(fiy1,ty); |
1419 | fiz1 = _mm_add_ps(fiz1,tz); |
1420 | |
1421 | fjx0 = _mm_add_ps(fjx0,tx); |
1422 | fjy0 = _mm_add_ps(fjy0,ty); |
1423 | fjz0 = _mm_add_ps(fjz0,tz); |
1424 | |
1425 | } |
1426 | |
1427 | /************************** |
1428 | * CALCULATE INTERACTIONS * |
1429 | **************************/ |
1430 | |
1431 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1432 | { |
1433 | |
1434 | r20 = _mm_mul_ps(rsq20,rinv20); |
1435 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1436 | |
1437 | /* Compute parameters for interactions between i and j atoms */ |
1438 | qq20 = _mm_mul_ps(iq2,jq0); |
1439 | |
1440 | /* EWALD ELECTROSTATICS */ |
1441 | |
1442 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1443 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1444 | ewitab = _mm_cvttps_epi32(ewrt); |
1445 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1446 | ewitab = _mm_slli_epi32(ewitab,2); |
1447 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1448 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1449 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1450 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1451 | _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); |
1452 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1453 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1454 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
1455 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1456 | |
1457 | d = _mm_sub_ps(r20,rswitch); |
1458 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1459 | d2 = _mm_mul_ps(d,d); |
1460 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1461 | |
1462 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1463 | |
1464 | /* Evaluate switch function */ |
1465 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1466 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) ); |
1467 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1468 | |
1469 | fscal = felec; |
1470 | |
1471 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1472 | |
1473 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1474 | |
1475 | /* Calculate temporary vectorial force */ |
1476 | tx = _mm_mul_ps(fscal,dx20); |
1477 | ty = _mm_mul_ps(fscal,dy20); |
1478 | tz = _mm_mul_ps(fscal,dz20); |
1479 | |
1480 | /* Update vectorial force */ |
1481 | fix2 = _mm_add_ps(fix2,tx); |
1482 | fiy2 = _mm_add_ps(fiy2,ty); |
1483 | fiz2 = _mm_add_ps(fiz2,tz); |
1484 | |
1485 | fjx0 = _mm_add_ps(fjx0,tx); |
1486 | fjy0 = _mm_add_ps(fjy0,ty); |
1487 | fjz0 = _mm_add_ps(fjz0,tz); |
1488 | |
1489 | } |
1490 | |
1491 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1492 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1493 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1494 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1495 | |
1496 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1497 | |
1498 | /* Inner loop uses 204 flops */ |
1499 | } |
1500 | |
1501 | /* End of innermost loop */ |
1502 | |
1503 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1504 | f+i_coord_offset,fshift+i_shift_offset); |
1505 | |
1506 | /* Increment number of inner iterations */ |
1507 | inneriter += j_index_end - j_index_start; |
1508 | |
1509 | /* Outer loop uses 18 flops */ |
1510 | } |
1511 | |
1512 | /* Increment number of outer iterations */ |
1513 | outeriter += nri; |
1514 | |
1515 | /* Update outer/inner flops */ |
1516 | |
1517 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*204)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*18 + inneriter *204; |
1518 | } |