File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSw_VdwNone_GeomW3P1_sse4_1_single.c |
Location: | line 153, column 5 |
Description: | Value stored to 'j_coord_offsetC' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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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 |
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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_ElecEwSw_VdwNone_GeomW3P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: None |
56 | * Geometry: Water3-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEwSw_VdwNone_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 | __m128i ewitab; |
99 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
100 | real *ewtab; |
101 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
102 | real rswitch_scalar,d_scalar; |
103 | __m128 dummy_mask,cutoff_mask; |
104 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
105 | __m128 one = _mm_set1_ps(1.0); |
106 | __m128 two = _mm_set1_ps(2.0); |
107 | x = xx[0]; |
108 | f = ff[0]; |
109 | |
110 | nri = nlist->nri; |
111 | iinr = nlist->iinr; |
112 | jindex = nlist->jindex; |
113 | jjnr = nlist->jjnr; |
114 | shiftidx = nlist->shift; |
115 | gid = nlist->gid; |
116 | shiftvec = fr->shift_vec[0]; |
117 | fshift = fr->fshift[0]; |
118 | facel = _mm_set1_ps(fr->epsfac); |
119 | charge = mdatoms->chargeA; |
120 | |
121 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
122 | ewtab = fr->ic->tabq_coul_FDV0; |
123 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
124 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
125 | |
126 | /* Setup water-specific parameters */ |
127 | inr = nlist->iinr[0]; |
128 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
129 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
130 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
131 | |
132 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
133 | rcutoff_scalar = fr->rcoulomb; |
134 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
135 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
136 | |
137 | rswitch_scalar = fr->rcoulomb_switch; |
138 | rswitch = _mm_set1_ps(rswitch_scalar); |
139 | /* Setup switch parameters */ |
140 | d_scalar = rcutoff_scalar-rswitch_scalar; |
141 | d = _mm_set1_ps(d_scalar); |
142 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
143 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
144 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
145 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
146 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
147 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
148 | |
149 | /* Avoid stupid compiler warnings */ |
150 | jnrA = jnrB = jnrC = jnrD = 0; |
151 | j_coord_offsetA = 0; |
152 | j_coord_offsetB = 0; |
153 | j_coord_offsetC = 0; |
Value stored to 'j_coord_offsetC' is never read | |
154 | j_coord_offsetD = 0; |
155 | |
156 | outeriter = 0; |
157 | inneriter = 0; |
158 | |
159 | for(iidx=0;iidx<4*DIM3;iidx++) |
160 | { |
161 | scratch[iidx] = 0.0; |
162 | } |
163 | |
164 | /* Start outer loop over neighborlists */ |
165 | for(iidx=0; iidx<nri; iidx++) |
166 | { |
167 | /* Load shift vector for this list */ |
168 | i_shift_offset = DIM3*shiftidx[iidx]; |
169 | |
170 | /* Load limits for loop over neighbors */ |
171 | j_index_start = jindex[iidx]; |
172 | j_index_end = jindex[iidx+1]; |
173 | |
174 | /* Get outer coordinate index */ |
175 | inr = iinr[iidx]; |
176 | i_coord_offset = DIM3*inr; |
177 | |
178 | /* Load i particle coords and add shift vector */ |
179 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
180 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
181 | |
182 | fix0 = _mm_setzero_ps(); |
183 | fiy0 = _mm_setzero_ps(); |
184 | fiz0 = _mm_setzero_ps(); |
185 | fix1 = _mm_setzero_ps(); |
186 | fiy1 = _mm_setzero_ps(); |
187 | fiz1 = _mm_setzero_ps(); |
188 | fix2 = _mm_setzero_ps(); |
189 | fiy2 = _mm_setzero_ps(); |
190 | fiz2 = _mm_setzero_ps(); |
191 | |
192 | /* Reset potential sums */ |
193 | velecsum = _mm_setzero_ps(); |
194 | |
195 | /* Start inner kernel loop */ |
196 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
197 | { |
198 | |
199 | /* Get j neighbor index, and coordinate index */ |
200 | jnrA = jjnr[jidx]; |
201 | jnrB = jjnr[jidx+1]; |
202 | jnrC = jjnr[jidx+2]; |
203 | jnrD = jjnr[jidx+3]; |
204 | j_coord_offsetA = DIM3*jnrA; |
205 | j_coord_offsetB = DIM3*jnrB; |
206 | j_coord_offsetC = DIM3*jnrC; |
207 | j_coord_offsetD = DIM3*jnrD; |
208 | |
209 | /* load j atom coordinates */ |
210 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
211 | x+j_coord_offsetC,x+j_coord_offsetD, |
212 | &jx0,&jy0,&jz0); |
213 | |
214 | /* Calculate displacement vector */ |
215 | dx00 = _mm_sub_ps(ix0,jx0); |
216 | dy00 = _mm_sub_ps(iy0,jy0); |
217 | dz00 = _mm_sub_ps(iz0,jz0); |
218 | dx10 = _mm_sub_ps(ix1,jx0); |
219 | dy10 = _mm_sub_ps(iy1,jy0); |
220 | dz10 = _mm_sub_ps(iz1,jz0); |
221 | dx20 = _mm_sub_ps(ix2,jx0); |
222 | dy20 = _mm_sub_ps(iy2,jy0); |
223 | dz20 = _mm_sub_ps(iz2,jz0); |
224 | |
225 | /* Calculate squared distance and things based on it */ |
226 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
227 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
228 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
229 | |
230 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
231 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
232 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
233 | |
234 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
235 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
236 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
237 | |
238 | /* Load parameters for j particles */ |
239 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
240 | charge+jnrC+0,charge+jnrD+0); |
241 | |
242 | fjx0 = _mm_setzero_ps(); |
243 | fjy0 = _mm_setzero_ps(); |
244 | fjz0 = _mm_setzero_ps(); |
245 | |
246 | /************************** |
247 | * CALCULATE INTERACTIONS * |
248 | **************************/ |
249 | |
250 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
251 | { |
252 | |
253 | r00 = _mm_mul_ps(rsq00,rinv00); |
254 | |
255 | /* Compute parameters for interactions between i and j atoms */ |
256 | qq00 = _mm_mul_ps(iq0,jq0); |
257 | |
258 | /* EWALD ELECTROSTATICS */ |
259 | |
260 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
261 | ewrt = _mm_mul_ps(r00,ewtabscale); |
262 | ewitab = _mm_cvttps_epi32(ewrt); |
263 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
264 | ewitab = _mm_slli_epi32(ewitab,2); |
265 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
266 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
267 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
268 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
269 | _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); |
270 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
271 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
272 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
273 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
274 | |
275 | d = _mm_sub_ps(r00,rswitch); |
276 | d = _mm_max_ps(d,_mm_setzero_ps()); |
277 | d2 = _mm_mul_ps(d,d); |
278 | 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))))))); |
279 | |
280 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
281 | |
282 | /* Evaluate switch function */ |
283 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
284 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
285 | velec = _mm_mul_ps(velec,sw); |
286 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
287 | |
288 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
289 | velec = _mm_and_ps(velec,cutoff_mask); |
290 | velecsum = _mm_add_ps(velecsum,velec); |
291 | |
292 | fscal = felec; |
293 | |
294 | fscal = _mm_and_ps(fscal,cutoff_mask); |
295 | |
296 | /* Calculate temporary vectorial force */ |
297 | tx = _mm_mul_ps(fscal,dx00); |
298 | ty = _mm_mul_ps(fscal,dy00); |
299 | tz = _mm_mul_ps(fscal,dz00); |
300 | |
301 | /* Update vectorial force */ |
302 | fix0 = _mm_add_ps(fix0,tx); |
303 | fiy0 = _mm_add_ps(fiy0,ty); |
304 | fiz0 = _mm_add_ps(fiz0,tz); |
305 | |
306 | fjx0 = _mm_add_ps(fjx0,tx); |
307 | fjy0 = _mm_add_ps(fjy0,ty); |
308 | fjz0 = _mm_add_ps(fjz0,tz); |
309 | |
310 | } |
311 | |
312 | /************************** |
313 | * CALCULATE INTERACTIONS * |
314 | **************************/ |
315 | |
316 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
317 | { |
318 | |
319 | r10 = _mm_mul_ps(rsq10,rinv10); |
320 | |
321 | /* Compute parameters for interactions between i and j atoms */ |
322 | qq10 = _mm_mul_ps(iq1,jq0); |
323 | |
324 | /* EWALD ELECTROSTATICS */ |
325 | |
326 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
327 | ewrt = _mm_mul_ps(r10,ewtabscale); |
328 | ewitab = _mm_cvttps_epi32(ewrt); |
329 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
330 | ewitab = _mm_slli_epi32(ewitab,2); |
331 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
332 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
333 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
334 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
335 | _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); |
336 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
337 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
338 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
339 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
340 | |
341 | d = _mm_sub_ps(r10,rswitch); |
342 | d = _mm_max_ps(d,_mm_setzero_ps()); |
343 | d2 = _mm_mul_ps(d,d); |
344 | 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))))))); |
345 | |
346 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
347 | |
348 | /* Evaluate switch function */ |
349 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
350 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) ); |
351 | velec = _mm_mul_ps(velec,sw); |
352 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
353 | |
354 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
355 | velec = _mm_and_ps(velec,cutoff_mask); |
356 | velecsum = _mm_add_ps(velecsum,velec); |
357 | |
358 | fscal = felec; |
359 | |
360 | fscal = _mm_and_ps(fscal,cutoff_mask); |
361 | |
362 | /* Calculate temporary vectorial force */ |
363 | tx = _mm_mul_ps(fscal,dx10); |
364 | ty = _mm_mul_ps(fscal,dy10); |
365 | tz = _mm_mul_ps(fscal,dz10); |
366 | |
367 | /* Update vectorial force */ |
368 | fix1 = _mm_add_ps(fix1,tx); |
369 | fiy1 = _mm_add_ps(fiy1,ty); |
370 | fiz1 = _mm_add_ps(fiz1,tz); |
371 | |
372 | fjx0 = _mm_add_ps(fjx0,tx); |
373 | fjy0 = _mm_add_ps(fjy0,ty); |
374 | fjz0 = _mm_add_ps(fjz0,tz); |
375 | |
376 | } |
377 | |
378 | /************************** |
379 | * CALCULATE INTERACTIONS * |
380 | **************************/ |
381 | |
382 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
383 | { |
384 | |
385 | r20 = _mm_mul_ps(rsq20,rinv20); |
386 | |
387 | /* Compute parameters for interactions between i and j atoms */ |
388 | qq20 = _mm_mul_ps(iq2,jq0); |
389 | |
390 | /* EWALD ELECTROSTATICS */ |
391 | |
392 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
393 | ewrt = _mm_mul_ps(r20,ewtabscale); |
394 | ewitab = _mm_cvttps_epi32(ewrt); |
395 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
396 | ewitab = _mm_slli_epi32(ewitab,2); |
397 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
398 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
399 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
400 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
401 | _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); |
402 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
403 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
404 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
405 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
406 | |
407 | d = _mm_sub_ps(r20,rswitch); |
408 | d = _mm_max_ps(d,_mm_setzero_ps()); |
409 | d2 = _mm_mul_ps(d,d); |
410 | 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))))))); |
411 | |
412 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
413 | |
414 | /* Evaluate switch function */ |
415 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
416 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) ); |
417 | velec = _mm_mul_ps(velec,sw); |
418 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
419 | |
420 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
421 | velec = _mm_and_ps(velec,cutoff_mask); |
422 | velecsum = _mm_add_ps(velecsum,velec); |
423 | |
424 | fscal = felec; |
425 | |
426 | fscal = _mm_and_ps(fscal,cutoff_mask); |
427 | |
428 | /* Calculate temporary vectorial force */ |
429 | tx = _mm_mul_ps(fscal,dx20); |
430 | ty = _mm_mul_ps(fscal,dy20); |
431 | tz = _mm_mul_ps(fscal,dz20); |
432 | |
433 | /* Update vectorial force */ |
434 | fix2 = _mm_add_ps(fix2,tx); |
435 | fiy2 = _mm_add_ps(fiy2,ty); |
436 | fiz2 = _mm_add_ps(fiz2,tz); |
437 | |
438 | fjx0 = _mm_add_ps(fjx0,tx); |
439 | fjy0 = _mm_add_ps(fjy0,ty); |
440 | fjz0 = _mm_add_ps(fjz0,tz); |
441 | |
442 | } |
443 | |
444 | fjptrA = f+j_coord_offsetA; |
445 | fjptrB = f+j_coord_offsetB; |
446 | fjptrC = f+j_coord_offsetC; |
447 | fjptrD = f+j_coord_offsetD; |
448 | |
449 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
450 | |
451 | /* Inner loop uses 195 flops */ |
452 | } |
453 | |
454 | if(jidx<j_index_end) |
455 | { |
456 | |
457 | /* Get j neighbor index, and coordinate index */ |
458 | jnrlistA = jjnr[jidx]; |
459 | jnrlistB = jjnr[jidx+1]; |
460 | jnrlistC = jjnr[jidx+2]; |
461 | jnrlistD = jjnr[jidx+3]; |
462 | /* Sign of each element will be negative for non-real atoms. |
463 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
464 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
465 | */ |
466 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
467 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
468 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
469 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
470 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
471 | j_coord_offsetA = DIM3*jnrA; |
472 | j_coord_offsetB = DIM3*jnrB; |
473 | j_coord_offsetC = DIM3*jnrC; |
474 | j_coord_offsetD = DIM3*jnrD; |
475 | |
476 | /* load j atom coordinates */ |
477 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
478 | x+j_coord_offsetC,x+j_coord_offsetD, |
479 | &jx0,&jy0,&jz0); |
480 | |
481 | /* Calculate displacement vector */ |
482 | dx00 = _mm_sub_ps(ix0,jx0); |
483 | dy00 = _mm_sub_ps(iy0,jy0); |
484 | dz00 = _mm_sub_ps(iz0,jz0); |
485 | dx10 = _mm_sub_ps(ix1,jx0); |
486 | dy10 = _mm_sub_ps(iy1,jy0); |
487 | dz10 = _mm_sub_ps(iz1,jz0); |
488 | dx20 = _mm_sub_ps(ix2,jx0); |
489 | dy20 = _mm_sub_ps(iy2,jy0); |
490 | dz20 = _mm_sub_ps(iz2,jz0); |
491 | |
492 | /* Calculate squared distance and things based on it */ |
493 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
494 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
495 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
496 | |
497 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
498 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
499 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
500 | |
501 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
502 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
503 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
504 | |
505 | /* Load parameters for j particles */ |
506 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
507 | charge+jnrC+0,charge+jnrD+0); |
508 | |
509 | fjx0 = _mm_setzero_ps(); |
510 | fjy0 = _mm_setzero_ps(); |
511 | fjz0 = _mm_setzero_ps(); |
512 | |
513 | /************************** |
514 | * CALCULATE INTERACTIONS * |
515 | **************************/ |
516 | |
517 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
518 | { |
519 | |
520 | r00 = _mm_mul_ps(rsq00,rinv00); |
521 | r00 = _mm_andnot_ps(dummy_mask,r00); |
522 | |
523 | /* Compute parameters for interactions between i and j atoms */ |
524 | qq00 = _mm_mul_ps(iq0,jq0); |
525 | |
526 | /* EWALD ELECTROSTATICS */ |
527 | |
528 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
529 | ewrt = _mm_mul_ps(r00,ewtabscale); |
530 | ewitab = _mm_cvttps_epi32(ewrt); |
531 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
532 | ewitab = _mm_slli_epi32(ewitab,2); |
533 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
534 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
535 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
536 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
537 | _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); |
538 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
539 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
540 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
541 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
542 | |
543 | d = _mm_sub_ps(r00,rswitch); |
544 | d = _mm_max_ps(d,_mm_setzero_ps()); |
545 | d2 = _mm_mul_ps(d,d); |
546 | 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))))))); |
547 | |
548 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
549 | |
550 | /* Evaluate switch function */ |
551 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
552 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
553 | velec = _mm_mul_ps(velec,sw); |
554 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
555 | |
556 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
557 | velec = _mm_and_ps(velec,cutoff_mask); |
558 | velec = _mm_andnot_ps(dummy_mask,velec); |
559 | velecsum = _mm_add_ps(velecsum,velec); |
560 | |
561 | fscal = felec; |
562 | |
563 | fscal = _mm_and_ps(fscal,cutoff_mask); |
564 | |
565 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
566 | |
567 | /* Calculate temporary vectorial force */ |
568 | tx = _mm_mul_ps(fscal,dx00); |
569 | ty = _mm_mul_ps(fscal,dy00); |
570 | tz = _mm_mul_ps(fscal,dz00); |
571 | |
572 | /* Update vectorial force */ |
573 | fix0 = _mm_add_ps(fix0,tx); |
574 | fiy0 = _mm_add_ps(fiy0,ty); |
575 | fiz0 = _mm_add_ps(fiz0,tz); |
576 | |
577 | fjx0 = _mm_add_ps(fjx0,tx); |
578 | fjy0 = _mm_add_ps(fjy0,ty); |
579 | fjz0 = _mm_add_ps(fjz0,tz); |
580 | |
581 | } |
582 | |
583 | /************************** |
584 | * CALCULATE INTERACTIONS * |
585 | **************************/ |
586 | |
587 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
588 | { |
589 | |
590 | r10 = _mm_mul_ps(rsq10,rinv10); |
591 | r10 = _mm_andnot_ps(dummy_mask,r10); |
592 | |
593 | /* Compute parameters for interactions between i and j atoms */ |
594 | qq10 = _mm_mul_ps(iq1,jq0); |
595 | |
596 | /* EWALD ELECTROSTATICS */ |
597 | |
598 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
599 | ewrt = _mm_mul_ps(r10,ewtabscale); |
600 | ewitab = _mm_cvttps_epi32(ewrt); |
601 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
602 | ewitab = _mm_slli_epi32(ewitab,2); |
603 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
604 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
605 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
606 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
607 | _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); |
608 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
609 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
610 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
611 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
612 | |
613 | d = _mm_sub_ps(r10,rswitch); |
614 | d = _mm_max_ps(d,_mm_setzero_ps()); |
615 | d2 = _mm_mul_ps(d,d); |
616 | 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))))))); |
617 | |
618 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
619 | |
620 | /* Evaluate switch function */ |
621 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
622 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) ); |
623 | velec = _mm_mul_ps(velec,sw); |
624 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
625 | |
626 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
627 | velec = _mm_and_ps(velec,cutoff_mask); |
628 | velec = _mm_andnot_ps(dummy_mask,velec); |
629 | velecsum = _mm_add_ps(velecsum,velec); |
630 | |
631 | fscal = felec; |
632 | |
633 | fscal = _mm_and_ps(fscal,cutoff_mask); |
634 | |
635 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
636 | |
637 | /* Calculate temporary vectorial force */ |
638 | tx = _mm_mul_ps(fscal,dx10); |
639 | ty = _mm_mul_ps(fscal,dy10); |
640 | tz = _mm_mul_ps(fscal,dz10); |
641 | |
642 | /* Update vectorial force */ |
643 | fix1 = _mm_add_ps(fix1,tx); |
644 | fiy1 = _mm_add_ps(fiy1,ty); |
645 | fiz1 = _mm_add_ps(fiz1,tz); |
646 | |
647 | fjx0 = _mm_add_ps(fjx0,tx); |
648 | fjy0 = _mm_add_ps(fjy0,ty); |
649 | fjz0 = _mm_add_ps(fjz0,tz); |
650 | |
651 | } |
652 | |
653 | /************************** |
654 | * CALCULATE INTERACTIONS * |
655 | **************************/ |
656 | |
657 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
658 | { |
659 | |
660 | r20 = _mm_mul_ps(rsq20,rinv20); |
661 | r20 = _mm_andnot_ps(dummy_mask,r20); |
662 | |
663 | /* Compute parameters for interactions between i and j atoms */ |
664 | qq20 = _mm_mul_ps(iq2,jq0); |
665 | |
666 | /* EWALD ELECTROSTATICS */ |
667 | |
668 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
669 | ewrt = _mm_mul_ps(r20,ewtabscale); |
670 | ewitab = _mm_cvttps_epi32(ewrt); |
671 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
672 | ewitab = _mm_slli_epi32(ewitab,2); |
673 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
674 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
675 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
676 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
677 | _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); |
678 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
679 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
680 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
681 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
682 | |
683 | d = _mm_sub_ps(r20,rswitch); |
684 | d = _mm_max_ps(d,_mm_setzero_ps()); |
685 | d2 = _mm_mul_ps(d,d); |
686 | 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))))))); |
687 | |
688 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
689 | |
690 | /* Evaluate switch function */ |
691 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
692 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) ); |
693 | velec = _mm_mul_ps(velec,sw); |
694 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
695 | |
696 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
697 | velec = _mm_and_ps(velec,cutoff_mask); |
698 | velec = _mm_andnot_ps(dummy_mask,velec); |
699 | velecsum = _mm_add_ps(velecsum,velec); |
700 | |
701 | fscal = felec; |
702 | |
703 | fscal = _mm_and_ps(fscal,cutoff_mask); |
704 | |
705 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
706 | |
707 | /* Calculate temporary vectorial force */ |
708 | tx = _mm_mul_ps(fscal,dx20); |
709 | ty = _mm_mul_ps(fscal,dy20); |
710 | tz = _mm_mul_ps(fscal,dz20); |
711 | |
712 | /* Update vectorial force */ |
713 | fix2 = _mm_add_ps(fix2,tx); |
714 | fiy2 = _mm_add_ps(fiy2,ty); |
715 | fiz2 = _mm_add_ps(fiz2,tz); |
716 | |
717 | fjx0 = _mm_add_ps(fjx0,tx); |
718 | fjy0 = _mm_add_ps(fjy0,ty); |
719 | fjz0 = _mm_add_ps(fjz0,tz); |
720 | |
721 | } |
722 | |
723 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
724 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
725 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
726 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
727 | |
728 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
729 | |
730 | /* Inner loop uses 198 flops */ |
731 | } |
732 | |
733 | /* End of innermost loop */ |
734 | |
735 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
736 | f+i_coord_offset,fshift+i_shift_offset); |
737 | |
738 | ggid = gid[iidx]; |
739 | /* Update potential energies */ |
740 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
741 | |
742 | /* Increment number of inner iterations */ |
743 | inneriter += j_index_end - j_index_start; |
744 | |
745 | /* Outer loop uses 19 flops */ |
746 | } |
747 | |
748 | /* Increment number of outer iterations */ |
749 | outeriter += nri; |
750 | |
751 | /* Update outer/inner flops */ |
752 | |
753 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*198)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_VF] += outeriter*19 + inneriter *198; |
754 | } |
755 | /* |
756 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW3P1_F_sse4_1_single |
757 | * Electrostatics interaction: Ewald |
758 | * VdW interaction: None |
759 | * Geometry: Water3-Particle |
760 | * Calculate force/pot: Force |
761 | */ |
762 | void |
763 | nb_kernel_ElecEwSw_VdwNone_GeomW3P1_F_sse4_1_single |
764 | (t_nblist * gmx_restrict nlist, |
765 | rvec * gmx_restrict xx, |
766 | rvec * gmx_restrict ff, |
767 | t_forcerec * gmx_restrict fr, |
768 | t_mdatoms * gmx_restrict mdatoms, |
769 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
770 | t_nrnb * gmx_restrict nrnb) |
771 | { |
772 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
773 | * just 0 for non-waters. |
774 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
775 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
776 | */ |
777 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
778 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
779 | int jnrA,jnrB,jnrC,jnrD; |
780 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
781 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
782 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
783 | real rcutoff_scalar; |
784 | real *shiftvec,*fshift,*x,*f; |
785 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
786 | real scratch[4*DIM3]; |
787 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
788 | int vdwioffset0; |
789 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
790 | int vdwioffset1; |
791 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
792 | int vdwioffset2; |
793 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
794 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
795 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
796 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
797 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
798 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
799 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
800 | real *charge; |
801 | __m128i ewitab; |
802 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
803 | real *ewtab; |
804 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
805 | real rswitch_scalar,d_scalar; |
806 | __m128 dummy_mask,cutoff_mask; |
807 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
808 | __m128 one = _mm_set1_ps(1.0); |
809 | __m128 two = _mm_set1_ps(2.0); |
810 | x = xx[0]; |
811 | f = ff[0]; |
812 | |
813 | nri = nlist->nri; |
814 | iinr = nlist->iinr; |
815 | jindex = nlist->jindex; |
816 | jjnr = nlist->jjnr; |
817 | shiftidx = nlist->shift; |
818 | gid = nlist->gid; |
819 | shiftvec = fr->shift_vec[0]; |
820 | fshift = fr->fshift[0]; |
821 | facel = _mm_set1_ps(fr->epsfac); |
822 | charge = mdatoms->chargeA; |
823 | |
824 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
825 | ewtab = fr->ic->tabq_coul_FDV0; |
826 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
827 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
828 | |
829 | /* Setup water-specific parameters */ |
830 | inr = nlist->iinr[0]; |
831 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
832 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
833 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
834 | |
835 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
836 | rcutoff_scalar = fr->rcoulomb; |
837 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
838 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
839 | |
840 | rswitch_scalar = fr->rcoulomb_switch; |
841 | rswitch = _mm_set1_ps(rswitch_scalar); |
842 | /* Setup switch parameters */ |
843 | d_scalar = rcutoff_scalar-rswitch_scalar; |
844 | d = _mm_set1_ps(d_scalar); |
845 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
846 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
847 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
848 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
849 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
850 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
851 | |
852 | /* Avoid stupid compiler warnings */ |
853 | jnrA = jnrB = jnrC = jnrD = 0; |
854 | j_coord_offsetA = 0; |
855 | j_coord_offsetB = 0; |
856 | j_coord_offsetC = 0; |
857 | j_coord_offsetD = 0; |
858 | |
859 | outeriter = 0; |
860 | inneriter = 0; |
861 | |
862 | for(iidx=0;iidx<4*DIM3;iidx++) |
863 | { |
864 | scratch[iidx] = 0.0; |
865 | } |
866 | |
867 | /* Start outer loop over neighborlists */ |
868 | for(iidx=0; iidx<nri; iidx++) |
869 | { |
870 | /* Load shift vector for this list */ |
871 | i_shift_offset = DIM3*shiftidx[iidx]; |
872 | |
873 | /* Load limits for loop over neighbors */ |
874 | j_index_start = jindex[iidx]; |
875 | j_index_end = jindex[iidx+1]; |
876 | |
877 | /* Get outer coordinate index */ |
878 | inr = iinr[iidx]; |
879 | i_coord_offset = DIM3*inr; |
880 | |
881 | /* Load i particle coords and add shift vector */ |
882 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
883 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
884 | |
885 | fix0 = _mm_setzero_ps(); |
886 | fiy0 = _mm_setzero_ps(); |
887 | fiz0 = _mm_setzero_ps(); |
888 | fix1 = _mm_setzero_ps(); |
889 | fiy1 = _mm_setzero_ps(); |
890 | fiz1 = _mm_setzero_ps(); |
891 | fix2 = _mm_setzero_ps(); |
892 | fiy2 = _mm_setzero_ps(); |
893 | fiz2 = _mm_setzero_ps(); |
894 | |
895 | /* Start inner kernel loop */ |
896 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
897 | { |
898 | |
899 | /* Get j neighbor index, and coordinate index */ |
900 | jnrA = jjnr[jidx]; |
901 | jnrB = jjnr[jidx+1]; |
902 | jnrC = jjnr[jidx+2]; |
903 | jnrD = jjnr[jidx+3]; |
904 | j_coord_offsetA = DIM3*jnrA; |
905 | j_coord_offsetB = DIM3*jnrB; |
906 | j_coord_offsetC = DIM3*jnrC; |
907 | j_coord_offsetD = DIM3*jnrD; |
908 | |
909 | /* load j atom coordinates */ |
910 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
911 | x+j_coord_offsetC,x+j_coord_offsetD, |
912 | &jx0,&jy0,&jz0); |
913 | |
914 | /* Calculate displacement vector */ |
915 | dx00 = _mm_sub_ps(ix0,jx0); |
916 | dy00 = _mm_sub_ps(iy0,jy0); |
917 | dz00 = _mm_sub_ps(iz0,jz0); |
918 | dx10 = _mm_sub_ps(ix1,jx0); |
919 | dy10 = _mm_sub_ps(iy1,jy0); |
920 | dz10 = _mm_sub_ps(iz1,jz0); |
921 | dx20 = _mm_sub_ps(ix2,jx0); |
922 | dy20 = _mm_sub_ps(iy2,jy0); |
923 | dz20 = _mm_sub_ps(iz2,jz0); |
924 | |
925 | /* Calculate squared distance and things based on it */ |
926 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
927 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
928 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
929 | |
930 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
931 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
932 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
933 | |
934 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
935 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
936 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
937 | |
938 | /* Load parameters for j particles */ |
939 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
940 | charge+jnrC+0,charge+jnrD+0); |
941 | |
942 | fjx0 = _mm_setzero_ps(); |
943 | fjy0 = _mm_setzero_ps(); |
944 | fjz0 = _mm_setzero_ps(); |
945 | |
946 | /************************** |
947 | * CALCULATE INTERACTIONS * |
948 | **************************/ |
949 | |
950 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
951 | { |
952 | |
953 | r00 = _mm_mul_ps(rsq00,rinv00); |
954 | |
955 | /* Compute parameters for interactions between i and j atoms */ |
956 | qq00 = _mm_mul_ps(iq0,jq0); |
957 | |
958 | /* EWALD ELECTROSTATICS */ |
959 | |
960 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
961 | ewrt = _mm_mul_ps(r00,ewtabscale); |
962 | ewitab = _mm_cvttps_epi32(ewrt); |
963 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
964 | ewitab = _mm_slli_epi32(ewitab,2); |
965 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
966 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
967 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
968 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
969 | _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); |
970 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
971 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
972 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
973 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
974 | |
975 | d = _mm_sub_ps(r00,rswitch); |
976 | d = _mm_max_ps(d,_mm_setzero_ps()); |
977 | d2 = _mm_mul_ps(d,d); |
978 | 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))))))); |
979 | |
980 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
981 | |
982 | /* Evaluate switch function */ |
983 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
984 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
985 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
986 | |
987 | fscal = felec; |
988 | |
989 | fscal = _mm_and_ps(fscal,cutoff_mask); |
990 | |
991 | /* Calculate temporary vectorial force */ |
992 | tx = _mm_mul_ps(fscal,dx00); |
993 | ty = _mm_mul_ps(fscal,dy00); |
994 | tz = _mm_mul_ps(fscal,dz00); |
995 | |
996 | /* Update vectorial force */ |
997 | fix0 = _mm_add_ps(fix0,tx); |
998 | fiy0 = _mm_add_ps(fiy0,ty); |
999 | fiz0 = _mm_add_ps(fiz0,tz); |
1000 | |
1001 | fjx0 = _mm_add_ps(fjx0,tx); |
1002 | fjy0 = _mm_add_ps(fjy0,ty); |
1003 | fjz0 = _mm_add_ps(fjz0,tz); |
1004 | |
1005 | } |
1006 | |
1007 | /************************** |
1008 | * CALCULATE INTERACTIONS * |
1009 | **************************/ |
1010 | |
1011 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1012 | { |
1013 | |
1014 | r10 = _mm_mul_ps(rsq10,rinv10); |
1015 | |
1016 | /* Compute parameters for interactions between i and j atoms */ |
1017 | qq10 = _mm_mul_ps(iq1,jq0); |
1018 | |
1019 | /* EWALD ELECTROSTATICS */ |
1020 | |
1021 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1022 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1023 | ewitab = _mm_cvttps_epi32(ewrt); |
1024 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1025 | ewitab = _mm_slli_epi32(ewitab,2); |
1026 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1027 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1028 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1029 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1030 | _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); |
1031 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1032 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1033 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
1034 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1035 | |
1036 | d = _mm_sub_ps(r10,rswitch); |
1037 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1038 | d2 = _mm_mul_ps(d,d); |
1039 | 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))))))); |
1040 | |
1041 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1042 | |
1043 | /* Evaluate switch function */ |
1044 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1045 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) ); |
1046 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1047 | |
1048 | fscal = felec; |
1049 | |
1050 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1051 | |
1052 | /* Calculate temporary vectorial force */ |
1053 | tx = _mm_mul_ps(fscal,dx10); |
1054 | ty = _mm_mul_ps(fscal,dy10); |
1055 | tz = _mm_mul_ps(fscal,dz10); |
1056 | |
1057 | /* Update vectorial force */ |
1058 | fix1 = _mm_add_ps(fix1,tx); |
1059 | fiy1 = _mm_add_ps(fiy1,ty); |
1060 | fiz1 = _mm_add_ps(fiz1,tz); |
1061 | |
1062 | fjx0 = _mm_add_ps(fjx0,tx); |
1063 | fjy0 = _mm_add_ps(fjy0,ty); |
1064 | fjz0 = _mm_add_ps(fjz0,tz); |
1065 | |
1066 | } |
1067 | |
1068 | /************************** |
1069 | * CALCULATE INTERACTIONS * |
1070 | **************************/ |
1071 | |
1072 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1073 | { |
1074 | |
1075 | r20 = _mm_mul_ps(rsq20,rinv20); |
1076 | |
1077 | /* Compute parameters for interactions between i and j atoms */ |
1078 | qq20 = _mm_mul_ps(iq2,jq0); |
1079 | |
1080 | /* EWALD ELECTROSTATICS */ |
1081 | |
1082 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1083 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1084 | ewitab = _mm_cvttps_epi32(ewrt); |
1085 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1086 | ewitab = _mm_slli_epi32(ewitab,2); |
1087 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1088 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1089 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1090 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1091 | _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); |
1092 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1093 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1094 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
1095 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1096 | |
1097 | d = _mm_sub_ps(r20,rswitch); |
1098 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1099 | d2 = _mm_mul_ps(d,d); |
1100 | 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))))))); |
1101 | |
1102 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1103 | |
1104 | /* Evaluate switch function */ |
1105 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1106 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) ); |
1107 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1108 | |
1109 | fscal = felec; |
1110 | |
1111 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1112 | |
1113 | /* Calculate temporary vectorial force */ |
1114 | tx = _mm_mul_ps(fscal,dx20); |
1115 | ty = _mm_mul_ps(fscal,dy20); |
1116 | tz = _mm_mul_ps(fscal,dz20); |
1117 | |
1118 | /* Update vectorial force */ |
1119 | fix2 = _mm_add_ps(fix2,tx); |
1120 | fiy2 = _mm_add_ps(fiy2,ty); |
1121 | fiz2 = _mm_add_ps(fiz2,tz); |
1122 | |
1123 | fjx0 = _mm_add_ps(fjx0,tx); |
1124 | fjy0 = _mm_add_ps(fjy0,ty); |
1125 | fjz0 = _mm_add_ps(fjz0,tz); |
1126 | |
1127 | } |
1128 | |
1129 | fjptrA = f+j_coord_offsetA; |
1130 | fjptrB = f+j_coord_offsetB; |
1131 | fjptrC = f+j_coord_offsetC; |
1132 | fjptrD = f+j_coord_offsetD; |
1133 | |
1134 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1135 | |
1136 | /* Inner loop uses 186 flops */ |
1137 | } |
1138 | |
1139 | if(jidx<j_index_end) |
1140 | { |
1141 | |
1142 | /* Get j neighbor index, and coordinate index */ |
1143 | jnrlistA = jjnr[jidx]; |
1144 | jnrlistB = jjnr[jidx+1]; |
1145 | jnrlistC = jjnr[jidx+2]; |
1146 | jnrlistD = jjnr[jidx+3]; |
1147 | /* Sign of each element will be negative for non-real atoms. |
1148 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1149 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1150 | */ |
1151 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1152 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1153 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1154 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1155 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1156 | j_coord_offsetA = DIM3*jnrA; |
1157 | j_coord_offsetB = DIM3*jnrB; |
1158 | j_coord_offsetC = DIM3*jnrC; |
1159 | j_coord_offsetD = DIM3*jnrD; |
1160 | |
1161 | /* load j atom coordinates */ |
1162 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1163 | x+j_coord_offsetC,x+j_coord_offsetD, |
1164 | &jx0,&jy0,&jz0); |
1165 | |
1166 | /* Calculate displacement vector */ |
1167 | dx00 = _mm_sub_ps(ix0,jx0); |
1168 | dy00 = _mm_sub_ps(iy0,jy0); |
1169 | dz00 = _mm_sub_ps(iz0,jz0); |
1170 | dx10 = _mm_sub_ps(ix1,jx0); |
1171 | dy10 = _mm_sub_ps(iy1,jy0); |
1172 | dz10 = _mm_sub_ps(iz1,jz0); |
1173 | dx20 = _mm_sub_ps(ix2,jx0); |
1174 | dy20 = _mm_sub_ps(iy2,jy0); |
1175 | dz20 = _mm_sub_ps(iz2,jz0); |
1176 | |
1177 | /* Calculate squared distance and things based on it */ |
1178 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1179 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1180 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1181 | |
1182 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1183 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1184 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1185 | |
1186 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1187 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1188 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1189 | |
1190 | /* Load parameters for j particles */ |
1191 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1192 | charge+jnrC+0,charge+jnrD+0); |
1193 | |
1194 | fjx0 = _mm_setzero_ps(); |
1195 | fjy0 = _mm_setzero_ps(); |
1196 | fjz0 = _mm_setzero_ps(); |
1197 | |
1198 | /************************** |
1199 | * CALCULATE INTERACTIONS * |
1200 | **************************/ |
1201 | |
1202 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1203 | { |
1204 | |
1205 | r00 = _mm_mul_ps(rsq00,rinv00); |
1206 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1207 | |
1208 | /* Compute parameters for interactions between i and j atoms */ |
1209 | qq00 = _mm_mul_ps(iq0,jq0); |
1210 | |
1211 | /* EWALD ELECTROSTATICS */ |
1212 | |
1213 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1214 | ewrt = _mm_mul_ps(r00,ewtabscale); |
1215 | ewitab = _mm_cvttps_epi32(ewrt); |
1216 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1217 | ewitab = _mm_slli_epi32(ewitab,2); |
1218 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1219 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1220 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1221 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1222 | _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); |
1223 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1224 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1225 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
1226 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
1227 | |
1228 | d = _mm_sub_ps(r00,rswitch); |
1229 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1230 | d2 = _mm_mul_ps(d,d); |
1231 | 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))))))); |
1232 | |
1233 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1234 | |
1235 | /* Evaluate switch function */ |
1236 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1237 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
1238 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1239 | |
1240 | fscal = felec; |
1241 | |
1242 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1243 | |
1244 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1245 | |
1246 | /* Calculate temporary vectorial force */ |
1247 | tx = _mm_mul_ps(fscal,dx00); |
1248 | ty = _mm_mul_ps(fscal,dy00); |
1249 | tz = _mm_mul_ps(fscal,dz00); |
1250 | |
1251 | /* Update vectorial force */ |
1252 | fix0 = _mm_add_ps(fix0,tx); |
1253 | fiy0 = _mm_add_ps(fiy0,ty); |
1254 | fiz0 = _mm_add_ps(fiz0,tz); |
1255 | |
1256 | fjx0 = _mm_add_ps(fjx0,tx); |
1257 | fjy0 = _mm_add_ps(fjy0,ty); |
1258 | fjz0 = _mm_add_ps(fjz0,tz); |
1259 | |
1260 | } |
1261 | |
1262 | /************************** |
1263 | * CALCULATE INTERACTIONS * |
1264 | **************************/ |
1265 | |
1266 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1267 | { |
1268 | |
1269 | r10 = _mm_mul_ps(rsq10,rinv10); |
1270 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1271 | |
1272 | /* Compute parameters for interactions between i and j atoms */ |
1273 | qq10 = _mm_mul_ps(iq1,jq0); |
1274 | |
1275 | /* EWALD ELECTROSTATICS */ |
1276 | |
1277 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1278 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1279 | ewitab = _mm_cvttps_epi32(ewrt); |
1280 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1281 | ewitab = _mm_slli_epi32(ewitab,2); |
1282 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1283 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1284 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1285 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1286 | _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); |
1287 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1288 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1289 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
1290 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1291 | |
1292 | d = _mm_sub_ps(r10,rswitch); |
1293 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1294 | d2 = _mm_mul_ps(d,d); |
1295 | 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))))))); |
1296 | |
1297 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1298 | |
1299 | /* Evaluate switch function */ |
1300 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1301 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) ); |
1302 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1303 | |
1304 | fscal = felec; |
1305 | |
1306 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1307 | |
1308 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1309 | |
1310 | /* Calculate temporary vectorial force */ |
1311 | tx = _mm_mul_ps(fscal,dx10); |
1312 | ty = _mm_mul_ps(fscal,dy10); |
1313 | tz = _mm_mul_ps(fscal,dz10); |
1314 | |
1315 | /* Update vectorial force */ |
1316 | fix1 = _mm_add_ps(fix1,tx); |
1317 | fiy1 = _mm_add_ps(fiy1,ty); |
1318 | fiz1 = _mm_add_ps(fiz1,tz); |
1319 | |
1320 | fjx0 = _mm_add_ps(fjx0,tx); |
1321 | fjy0 = _mm_add_ps(fjy0,ty); |
1322 | fjz0 = _mm_add_ps(fjz0,tz); |
1323 | |
1324 | } |
1325 | |
1326 | /************************** |
1327 | * CALCULATE INTERACTIONS * |
1328 | **************************/ |
1329 | |
1330 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1331 | { |
1332 | |
1333 | r20 = _mm_mul_ps(rsq20,rinv20); |
1334 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1335 | |
1336 | /* Compute parameters for interactions between i and j atoms */ |
1337 | qq20 = _mm_mul_ps(iq2,jq0); |
1338 | |
1339 | /* EWALD ELECTROSTATICS */ |
1340 | |
1341 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1342 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1343 | ewitab = _mm_cvttps_epi32(ewrt); |
1344 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1345 | ewitab = _mm_slli_epi32(ewitab,2); |
1346 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1347 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1348 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1349 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1350 | _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); |
1351 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1352 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1353 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
1354 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1355 | |
1356 | d = _mm_sub_ps(r20,rswitch); |
1357 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1358 | d2 = _mm_mul_ps(d,d); |
1359 | 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))))))); |
1360 | |
1361 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1362 | |
1363 | /* Evaluate switch function */ |
1364 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1365 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) ); |
1366 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1367 | |
1368 | fscal = felec; |
1369 | |
1370 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1371 | |
1372 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1373 | |
1374 | /* Calculate temporary vectorial force */ |
1375 | tx = _mm_mul_ps(fscal,dx20); |
1376 | ty = _mm_mul_ps(fscal,dy20); |
1377 | tz = _mm_mul_ps(fscal,dz20); |
1378 | |
1379 | /* Update vectorial force */ |
1380 | fix2 = _mm_add_ps(fix2,tx); |
1381 | fiy2 = _mm_add_ps(fiy2,ty); |
1382 | fiz2 = _mm_add_ps(fiz2,tz); |
1383 | |
1384 | fjx0 = _mm_add_ps(fjx0,tx); |
1385 | fjy0 = _mm_add_ps(fjy0,ty); |
1386 | fjz0 = _mm_add_ps(fjz0,tz); |
1387 | |
1388 | } |
1389 | |
1390 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1391 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1392 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1393 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1394 | |
1395 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1396 | |
1397 | /* Inner loop uses 189 flops */ |
1398 | } |
1399 | |
1400 | /* End of innermost loop */ |
1401 | |
1402 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1403 | f+i_coord_offset,fshift+i_shift_offset); |
1404 | |
1405 | /* Increment number of inner iterations */ |
1406 | inneriter += j_index_end - j_index_start; |
1407 | |
1408 | /* Outer loop uses 18 flops */ |
1409 | } |
1410 | |
1411 | /* Increment number of outer iterations */ |
1412 | outeriter += nri; |
1413 | |
1414 | /* Update outer/inner flops */ |
1415 | |
1416 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*189)(nrnb)->n[eNR_NBKERNEL_ELEC_W3_F] += outeriter*18 + inneriter *189; |
1417 | } |