File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwLJ_GeomW3P1_sse4_1_single.c |
Location: | line 110, column 22 |
Description: | Value stored to 'two' during its initialization is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
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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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_ElecEw_VdwLJ_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_ElecEw_VdwLJ_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 dummy_mask,cutoff_mask; |
108 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
109 | __m128 one = _mm_set1_ps(1.0); |
110 | __m128 two = _mm_set1_ps(2.0); |
Value stored to 'two' during its initialization is never read | |
111 | x = xx[0]; |
112 | f = ff[0]; |
113 | |
114 | nri = nlist->nri; |
115 | iinr = nlist->iinr; |
116 | jindex = nlist->jindex; |
117 | jjnr = nlist->jjnr; |
118 | shiftidx = nlist->shift; |
119 | gid = nlist->gid; |
120 | shiftvec = fr->shift_vec[0]; |
121 | fshift = fr->fshift[0]; |
122 | facel = _mm_set1_ps(fr->epsfac); |
123 | charge = mdatoms->chargeA; |
124 | nvdwtype = fr->ntype; |
125 | vdwparam = fr->nbfp; |
126 | vdwtype = mdatoms->typeA; |
127 | |
128 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
129 | ewtab = fr->ic->tabq_coul_FDV0; |
130 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
131 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
132 | |
133 | /* Setup water-specific parameters */ |
134 | inr = nlist->iinr[0]; |
135 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
136 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
137 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
138 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
139 | |
140 | /* Avoid stupid compiler warnings */ |
141 | jnrA = jnrB = jnrC = jnrD = 0; |
142 | j_coord_offsetA = 0; |
143 | j_coord_offsetB = 0; |
144 | j_coord_offsetC = 0; |
145 | j_coord_offsetD = 0; |
146 | |
147 | outeriter = 0; |
148 | inneriter = 0; |
149 | |
150 | for(iidx=0;iidx<4*DIM3;iidx++) |
151 | { |
152 | scratch[iidx] = 0.0; |
153 | } |
154 | |
155 | /* Start outer loop over neighborlists */ |
156 | for(iidx=0; iidx<nri; iidx++) |
157 | { |
158 | /* Load shift vector for this list */ |
159 | i_shift_offset = DIM3*shiftidx[iidx]; |
160 | |
161 | /* Load limits for loop over neighbors */ |
162 | j_index_start = jindex[iidx]; |
163 | j_index_end = jindex[iidx+1]; |
164 | |
165 | /* Get outer coordinate index */ |
166 | inr = iinr[iidx]; |
167 | i_coord_offset = DIM3*inr; |
168 | |
169 | /* Load i particle coords and add shift vector */ |
170 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
171 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
172 | |
173 | fix0 = _mm_setzero_ps(); |
174 | fiy0 = _mm_setzero_ps(); |
175 | fiz0 = _mm_setzero_ps(); |
176 | fix1 = _mm_setzero_ps(); |
177 | fiy1 = _mm_setzero_ps(); |
178 | fiz1 = _mm_setzero_ps(); |
179 | fix2 = _mm_setzero_ps(); |
180 | fiy2 = _mm_setzero_ps(); |
181 | fiz2 = _mm_setzero_ps(); |
182 | |
183 | /* Reset potential sums */ |
184 | velecsum = _mm_setzero_ps(); |
185 | vvdwsum = _mm_setzero_ps(); |
186 | |
187 | /* Start inner kernel loop */ |
188 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
189 | { |
190 | |
191 | /* Get j neighbor index, and coordinate index */ |
192 | jnrA = jjnr[jidx]; |
193 | jnrB = jjnr[jidx+1]; |
194 | jnrC = jjnr[jidx+2]; |
195 | jnrD = jjnr[jidx+3]; |
196 | j_coord_offsetA = DIM3*jnrA; |
197 | j_coord_offsetB = DIM3*jnrB; |
198 | j_coord_offsetC = DIM3*jnrC; |
199 | j_coord_offsetD = DIM3*jnrD; |
200 | |
201 | /* load j atom coordinates */ |
202 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
203 | x+j_coord_offsetC,x+j_coord_offsetD, |
204 | &jx0,&jy0,&jz0); |
205 | |
206 | /* Calculate displacement vector */ |
207 | dx00 = _mm_sub_ps(ix0,jx0); |
208 | dy00 = _mm_sub_ps(iy0,jy0); |
209 | dz00 = _mm_sub_ps(iz0,jz0); |
210 | dx10 = _mm_sub_ps(ix1,jx0); |
211 | dy10 = _mm_sub_ps(iy1,jy0); |
212 | dz10 = _mm_sub_ps(iz1,jz0); |
213 | dx20 = _mm_sub_ps(ix2,jx0); |
214 | dy20 = _mm_sub_ps(iy2,jy0); |
215 | dz20 = _mm_sub_ps(iz2,jz0); |
216 | |
217 | /* Calculate squared distance and things based on it */ |
218 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
219 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
220 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
221 | |
222 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
223 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
224 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
225 | |
226 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
227 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
228 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
229 | |
230 | /* Load parameters for j particles */ |
231 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
232 | charge+jnrC+0,charge+jnrD+0); |
233 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
234 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
235 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
236 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
237 | |
238 | fjx0 = _mm_setzero_ps(); |
239 | fjy0 = _mm_setzero_ps(); |
240 | fjz0 = _mm_setzero_ps(); |
241 | |
242 | /************************** |
243 | * CALCULATE INTERACTIONS * |
244 | **************************/ |
245 | |
246 | r00 = _mm_mul_ps(rsq00,rinv00); |
247 | |
248 | /* Compute parameters for interactions between i and j atoms */ |
249 | qq00 = _mm_mul_ps(iq0,jq0); |
250 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
251 | vdwparam+vdwioffset0+vdwjidx0B, |
252 | vdwparam+vdwioffset0+vdwjidx0C, |
253 | vdwparam+vdwioffset0+vdwjidx0D, |
254 | &c6_00,&c12_00); |
255 | |
256 | /* EWALD ELECTROSTATICS */ |
257 | |
258 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
259 | ewrt = _mm_mul_ps(r00,ewtabscale); |
260 | ewitab = _mm_cvttps_epi32(ewrt); |
261 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
262 | ewitab = _mm_slli_epi32(ewitab,2); |
263 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
264 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
265 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
266 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
267 | _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); |
268 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
269 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
270 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
271 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
272 | |
273 | /* LENNARD-JONES DISPERSION/REPULSION */ |
274 | |
275 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
276 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
277 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
278 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
279 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
280 | |
281 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
282 | velecsum = _mm_add_ps(velecsum,velec); |
283 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
284 | |
285 | fscal = _mm_add_ps(felec,fvdw); |
286 | |
287 | /* Calculate temporary vectorial force */ |
288 | tx = _mm_mul_ps(fscal,dx00); |
289 | ty = _mm_mul_ps(fscal,dy00); |
290 | tz = _mm_mul_ps(fscal,dz00); |
291 | |
292 | /* Update vectorial force */ |
293 | fix0 = _mm_add_ps(fix0,tx); |
294 | fiy0 = _mm_add_ps(fiy0,ty); |
295 | fiz0 = _mm_add_ps(fiz0,tz); |
296 | |
297 | fjx0 = _mm_add_ps(fjx0,tx); |
298 | fjy0 = _mm_add_ps(fjy0,ty); |
299 | fjz0 = _mm_add_ps(fjz0,tz); |
300 | |
301 | /************************** |
302 | * CALCULATE INTERACTIONS * |
303 | **************************/ |
304 | |
305 | r10 = _mm_mul_ps(rsq10,rinv10); |
306 | |
307 | /* Compute parameters for interactions between i and j atoms */ |
308 | qq10 = _mm_mul_ps(iq1,jq0); |
309 | |
310 | /* EWALD ELECTROSTATICS */ |
311 | |
312 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
313 | ewrt = _mm_mul_ps(r10,ewtabscale); |
314 | ewitab = _mm_cvttps_epi32(ewrt); |
315 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
316 | ewitab = _mm_slli_epi32(ewitab,2); |
317 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
318 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
319 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
320 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
321 | _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); |
322 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
323 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
324 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
325 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
326 | |
327 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
328 | velecsum = _mm_add_ps(velecsum,velec); |
329 | |
330 | fscal = felec; |
331 | |
332 | /* Calculate temporary vectorial force */ |
333 | tx = _mm_mul_ps(fscal,dx10); |
334 | ty = _mm_mul_ps(fscal,dy10); |
335 | tz = _mm_mul_ps(fscal,dz10); |
336 | |
337 | /* Update vectorial force */ |
338 | fix1 = _mm_add_ps(fix1,tx); |
339 | fiy1 = _mm_add_ps(fiy1,ty); |
340 | fiz1 = _mm_add_ps(fiz1,tz); |
341 | |
342 | fjx0 = _mm_add_ps(fjx0,tx); |
343 | fjy0 = _mm_add_ps(fjy0,ty); |
344 | fjz0 = _mm_add_ps(fjz0,tz); |
345 | |
346 | /************************** |
347 | * CALCULATE INTERACTIONS * |
348 | **************************/ |
349 | |
350 | r20 = _mm_mul_ps(rsq20,rinv20); |
351 | |
352 | /* Compute parameters for interactions between i and j atoms */ |
353 | qq20 = _mm_mul_ps(iq2,jq0); |
354 | |
355 | /* EWALD ELECTROSTATICS */ |
356 | |
357 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
358 | ewrt = _mm_mul_ps(r20,ewtabscale); |
359 | ewitab = _mm_cvttps_epi32(ewrt); |
360 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
361 | ewitab = _mm_slli_epi32(ewitab,2); |
362 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
363 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
364 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
365 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
366 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
367 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
368 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
369 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
370 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
371 | |
372 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
373 | velecsum = _mm_add_ps(velecsum,velec); |
374 | |
375 | fscal = felec; |
376 | |
377 | /* Calculate temporary vectorial force */ |
378 | tx = _mm_mul_ps(fscal,dx20); |
379 | ty = _mm_mul_ps(fscal,dy20); |
380 | tz = _mm_mul_ps(fscal,dz20); |
381 | |
382 | /* Update vectorial force */ |
383 | fix2 = _mm_add_ps(fix2,tx); |
384 | fiy2 = _mm_add_ps(fiy2,ty); |
385 | fiz2 = _mm_add_ps(fiz2,tz); |
386 | |
387 | fjx0 = _mm_add_ps(fjx0,tx); |
388 | fjy0 = _mm_add_ps(fjy0,ty); |
389 | fjz0 = _mm_add_ps(fjz0,tz); |
390 | |
391 | fjptrA = f+j_coord_offsetA; |
392 | fjptrB = f+j_coord_offsetB; |
393 | fjptrC = f+j_coord_offsetC; |
394 | fjptrD = f+j_coord_offsetD; |
395 | |
396 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
397 | |
398 | /* Inner loop uses 135 flops */ |
399 | } |
400 | |
401 | if(jidx<j_index_end) |
402 | { |
403 | |
404 | /* Get j neighbor index, and coordinate index */ |
405 | jnrlistA = jjnr[jidx]; |
406 | jnrlistB = jjnr[jidx+1]; |
407 | jnrlistC = jjnr[jidx+2]; |
408 | jnrlistD = jjnr[jidx+3]; |
409 | /* Sign of each element will be negative for non-real atoms. |
410 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
411 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
412 | */ |
413 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
414 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
415 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
416 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
417 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
418 | j_coord_offsetA = DIM3*jnrA; |
419 | j_coord_offsetB = DIM3*jnrB; |
420 | j_coord_offsetC = DIM3*jnrC; |
421 | j_coord_offsetD = DIM3*jnrD; |
422 | |
423 | /* load j atom coordinates */ |
424 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
425 | x+j_coord_offsetC,x+j_coord_offsetD, |
426 | &jx0,&jy0,&jz0); |
427 | |
428 | /* Calculate displacement vector */ |
429 | dx00 = _mm_sub_ps(ix0,jx0); |
430 | dy00 = _mm_sub_ps(iy0,jy0); |
431 | dz00 = _mm_sub_ps(iz0,jz0); |
432 | dx10 = _mm_sub_ps(ix1,jx0); |
433 | dy10 = _mm_sub_ps(iy1,jy0); |
434 | dz10 = _mm_sub_ps(iz1,jz0); |
435 | dx20 = _mm_sub_ps(ix2,jx0); |
436 | dy20 = _mm_sub_ps(iy2,jy0); |
437 | dz20 = _mm_sub_ps(iz2,jz0); |
438 | |
439 | /* Calculate squared distance and things based on it */ |
440 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
441 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
442 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
443 | |
444 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
445 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
446 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
447 | |
448 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
449 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
450 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
451 | |
452 | /* Load parameters for j particles */ |
453 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
454 | charge+jnrC+0,charge+jnrD+0); |
455 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
456 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
457 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
458 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
459 | |
460 | fjx0 = _mm_setzero_ps(); |
461 | fjy0 = _mm_setzero_ps(); |
462 | fjz0 = _mm_setzero_ps(); |
463 | |
464 | /************************** |
465 | * CALCULATE INTERACTIONS * |
466 | **************************/ |
467 | |
468 | r00 = _mm_mul_ps(rsq00,rinv00); |
469 | r00 = _mm_andnot_ps(dummy_mask,r00); |
470 | |
471 | /* Compute parameters for interactions between i and j atoms */ |
472 | qq00 = _mm_mul_ps(iq0,jq0); |
473 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
474 | vdwparam+vdwioffset0+vdwjidx0B, |
475 | vdwparam+vdwioffset0+vdwjidx0C, |
476 | vdwparam+vdwioffset0+vdwjidx0D, |
477 | &c6_00,&c12_00); |
478 | |
479 | /* EWALD ELECTROSTATICS */ |
480 | |
481 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
482 | ewrt = _mm_mul_ps(r00,ewtabscale); |
483 | ewitab = _mm_cvttps_epi32(ewrt); |
484 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
485 | ewitab = _mm_slli_epi32(ewitab,2); |
486 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
487 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
488 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
489 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
490 | _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); |
491 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
492 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
493 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
494 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
495 | |
496 | /* LENNARD-JONES DISPERSION/REPULSION */ |
497 | |
498 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
499 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
500 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
501 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
502 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
503 | |
504 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
505 | velec = _mm_andnot_ps(dummy_mask,velec); |
506 | velecsum = _mm_add_ps(velecsum,velec); |
507 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
508 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
509 | |
510 | fscal = _mm_add_ps(felec,fvdw); |
511 | |
512 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
513 | |
514 | /* Calculate temporary vectorial force */ |
515 | tx = _mm_mul_ps(fscal,dx00); |
516 | ty = _mm_mul_ps(fscal,dy00); |
517 | tz = _mm_mul_ps(fscal,dz00); |
518 | |
519 | /* Update vectorial force */ |
520 | fix0 = _mm_add_ps(fix0,tx); |
521 | fiy0 = _mm_add_ps(fiy0,ty); |
522 | fiz0 = _mm_add_ps(fiz0,tz); |
523 | |
524 | fjx0 = _mm_add_ps(fjx0,tx); |
525 | fjy0 = _mm_add_ps(fjy0,ty); |
526 | fjz0 = _mm_add_ps(fjz0,tz); |
527 | |
528 | /************************** |
529 | * CALCULATE INTERACTIONS * |
530 | **************************/ |
531 | |
532 | r10 = _mm_mul_ps(rsq10,rinv10); |
533 | r10 = _mm_andnot_ps(dummy_mask,r10); |
534 | |
535 | /* Compute parameters for interactions between i and j atoms */ |
536 | qq10 = _mm_mul_ps(iq1,jq0); |
537 | |
538 | /* EWALD ELECTROSTATICS */ |
539 | |
540 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
541 | ewrt = _mm_mul_ps(r10,ewtabscale); |
542 | ewitab = _mm_cvttps_epi32(ewrt); |
543 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
544 | ewitab = _mm_slli_epi32(ewitab,2); |
545 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
546 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
547 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
548 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
549 | _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); |
550 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
551 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
552 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
553 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
554 | |
555 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
556 | velec = _mm_andnot_ps(dummy_mask,velec); |
557 | velecsum = _mm_add_ps(velecsum,velec); |
558 | |
559 | fscal = felec; |
560 | |
561 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
562 | |
563 | /* Calculate temporary vectorial force */ |
564 | tx = _mm_mul_ps(fscal,dx10); |
565 | ty = _mm_mul_ps(fscal,dy10); |
566 | tz = _mm_mul_ps(fscal,dz10); |
567 | |
568 | /* Update vectorial force */ |
569 | fix1 = _mm_add_ps(fix1,tx); |
570 | fiy1 = _mm_add_ps(fiy1,ty); |
571 | fiz1 = _mm_add_ps(fiz1,tz); |
572 | |
573 | fjx0 = _mm_add_ps(fjx0,tx); |
574 | fjy0 = _mm_add_ps(fjy0,ty); |
575 | fjz0 = _mm_add_ps(fjz0,tz); |
576 | |
577 | /************************** |
578 | * CALCULATE INTERACTIONS * |
579 | **************************/ |
580 | |
581 | r20 = _mm_mul_ps(rsq20,rinv20); |
582 | r20 = _mm_andnot_ps(dummy_mask,r20); |
583 | |
584 | /* Compute parameters for interactions between i and j atoms */ |
585 | qq20 = _mm_mul_ps(iq2,jq0); |
586 | |
587 | /* EWALD ELECTROSTATICS */ |
588 | |
589 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
590 | ewrt = _mm_mul_ps(r20,ewtabscale); |
591 | ewitab = _mm_cvttps_epi32(ewrt); |
592 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
593 | ewitab = _mm_slli_epi32(ewitab,2); |
594 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
595 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
596 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
597 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
598 | _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); |
599 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
600 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
601 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
602 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
603 | |
604 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
605 | velec = _mm_andnot_ps(dummy_mask,velec); |
606 | velecsum = _mm_add_ps(velecsum,velec); |
607 | |
608 | fscal = felec; |
609 | |
610 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
611 | |
612 | /* Calculate temporary vectorial force */ |
613 | tx = _mm_mul_ps(fscal,dx20); |
614 | ty = _mm_mul_ps(fscal,dy20); |
615 | tz = _mm_mul_ps(fscal,dz20); |
616 | |
617 | /* Update vectorial force */ |
618 | fix2 = _mm_add_ps(fix2,tx); |
619 | fiy2 = _mm_add_ps(fiy2,ty); |
620 | fiz2 = _mm_add_ps(fiz2,tz); |
621 | |
622 | fjx0 = _mm_add_ps(fjx0,tx); |
623 | fjy0 = _mm_add_ps(fjy0,ty); |
624 | fjz0 = _mm_add_ps(fjz0,tz); |
625 | |
626 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
627 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
628 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
629 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
630 | |
631 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
632 | |
633 | /* Inner loop uses 138 flops */ |
634 | } |
635 | |
636 | /* End of innermost loop */ |
637 | |
638 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
639 | f+i_coord_offset,fshift+i_shift_offset); |
640 | |
641 | ggid = gid[iidx]; |
642 | /* Update potential energies */ |
643 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
644 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
645 | |
646 | /* Increment number of inner iterations */ |
647 | inneriter += j_index_end - j_index_start; |
648 | |
649 | /* Outer loop uses 20 flops */ |
650 | } |
651 | |
652 | /* Increment number of outer iterations */ |
653 | outeriter += nri; |
654 | |
655 | /* Update outer/inner flops */ |
656 | |
657 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*138)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_VF] += outeriter*20 + inneriter *138; |
658 | } |
659 | /* |
660 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sse4_1_single |
661 | * Electrostatics interaction: Ewald |
662 | * VdW interaction: LennardJones |
663 | * Geometry: Water3-Particle |
664 | * Calculate force/pot: Force |
665 | */ |
666 | void |
667 | nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sse4_1_single |
668 | (t_nblist * gmx_restrict nlist, |
669 | rvec * gmx_restrict xx, |
670 | rvec * gmx_restrict ff, |
671 | t_forcerec * gmx_restrict fr, |
672 | t_mdatoms * gmx_restrict mdatoms, |
673 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
674 | t_nrnb * gmx_restrict nrnb) |
675 | { |
676 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
677 | * just 0 for non-waters. |
678 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
679 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
680 | */ |
681 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
682 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
683 | int jnrA,jnrB,jnrC,jnrD; |
684 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
685 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
686 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
687 | real rcutoff_scalar; |
688 | real *shiftvec,*fshift,*x,*f; |
689 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
690 | real scratch[4*DIM3]; |
691 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
692 | int vdwioffset0; |
693 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
694 | int vdwioffset1; |
695 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
696 | int vdwioffset2; |
697 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
698 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
699 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
700 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
701 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
702 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
703 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
704 | real *charge; |
705 | int nvdwtype; |
706 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
707 | int *vdwtype; |
708 | real *vdwparam; |
709 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
710 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
711 | __m128i ewitab; |
712 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
713 | real *ewtab; |
714 | __m128 dummy_mask,cutoff_mask; |
715 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
716 | __m128 one = _mm_set1_ps(1.0); |
717 | __m128 two = _mm_set1_ps(2.0); |
718 | x = xx[0]; |
719 | f = ff[0]; |
720 | |
721 | nri = nlist->nri; |
722 | iinr = nlist->iinr; |
723 | jindex = nlist->jindex; |
724 | jjnr = nlist->jjnr; |
725 | shiftidx = nlist->shift; |
726 | gid = nlist->gid; |
727 | shiftvec = fr->shift_vec[0]; |
728 | fshift = fr->fshift[0]; |
729 | facel = _mm_set1_ps(fr->epsfac); |
730 | charge = mdatoms->chargeA; |
731 | nvdwtype = fr->ntype; |
732 | vdwparam = fr->nbfp; |
733 | vdwtype = mdatoms->typeA; |
734 | |
735 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
736 | ewtab = fr->ic->tabq_coul_F; |
737 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
738 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
739 | |
740 | /* Setup water-specific parameters */ |
741 | inr = nlist->iinr[0]; |
742 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
743 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
744 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
745 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
746 | |
747 | /* Avoid stupid compiler warnings */ |
748 | jnrA = jnrB = jnrC = jnrD = 0; |
749 | j_coord_offsetA = 0; |
750 | j_coord_offsetB = 0; |
751 | j_coord_offsetC = 0; |
752 | j_coord_offsetD = 0; |
753 | |
754 | outeriter = 0; |
755 | inneriter = 0; |
756 | |
757 | for(iidx=0;iidx<4*DIM3;iidx++) |
758 | { |
759 | scratch[iidx] = 0.0; |
760 | } |
761 | |
762 | /* Start outer loop over neighborlists */ |
763 | for(iidx=0; iidx<nri; iidx++) |
764 | { |
765 | /* Load shift vector for this list */ |
766 | i_shift_offset = DIM3*shiftidx[iidx]; |
767 | |
768 | /* Load limits for loop over neighbors */ |
769 | j_index_start = jindex[iidx]; |
770 | j_index_end = jindex[iidx+1]; |
771 | |
772 | /* Get outer coordinate index */ |
773 | inr = iinr[iidx]; |
774 | i_coord_offset = DIM3*inr; |
775 | |
776 | /* Load i particle coords and add shift vector */ |
777 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
778 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
779 | |
780 | fix0 = _mm_setzero_ps(); |
781 | fiy0 = _mm_setzero_ps(); |
782 | fiz0 = _mm_setzero_ps(); |
783 | fix1 = _mm_setzero_ps(); |
784 | fiy1 = _mm_setzero_ps(); |
785 | fiz1 = _mm_setzero_ps(); |
786 | fix2 = _mm_setzero_ps(); |
787 | fiy2 = _mm_setzero_ps(); |
788 | fiz2 = _mm_setzero_ps(); |
789 | |
790 | /* Start inner kernel loop */ |
791 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
792 | { |
793 | |
794 | /* Get j neighbor index, and coordinate index */ |
795 | jnrA = jjnr[jidx]; |
796 | jnrB = jjnr[jidx+1]; |
797 | jnrC = jjnr[jidx+2]; |
798 | jnrD = jjnr[jidx+3]; |
799 | j_coord_offsetA = DIM3*jnrA; |
800 | j_coord_offsetB = DIM3*jnrB; |
801 | j_coord_offsetC = DIM3*jnrC; |
802 | j_coord_offsetD = DIM3*jnrD; |
803 | |
804 | /* load j atom coordinates */ |
805 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
806 | x+j_coord_offsetC,x+j_coord_offsetD, |
807 | &jx0,&jy0,&jz0); |
808 | |
809 | /* Calculate displacement vector */ |
810 | dx00 = _mm_sub_ps(ix0,jx0); |
811 | dy00 = _mm_sub_ps(iy0,jy0); |
812 | dz00 = _mm_sub_ps(iz0,jz0); |
813 | dx10 = _mm_sub_ps(ix1,jx0); |
814 | dy10 = _mm_sub_ps(iy1,jy0); |
815 | dz10 = _mm_sub_ps(iz1,jz0); |
816 | dx20 = _mm_sub_ps(ix2,jx0); |
817 | dy20 = _mm_sub_ps(iy2,jy0); |
818 | dz20 = _mm_sub_ps(iz2,jz0); |
819 | |
820 | /* Calculate squared distance and things based on it */ |
821 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
822 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
823 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
824 | |
825 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
826 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
827 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
828 | |
829 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
830 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
831 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
832 | |
833 | /* Load parameters for j particles */ |
834 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
835 | charge+jnrC+0,charge+jnrD+0); |
836 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
837 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
838 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
839 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
840 | |
841 | fjx0 = _mm_setzero_ps(); |
842 | fjy0 = _mm_setzero_ps(); |
843 | fjz0 = _mm_setzero_ps(); |
844 | |
845 | /************************** |
846 | * CALCULATE INTERACTIONS * |
847 | **************************/ |
848 | |
849 | r00 = _mm_mul_ps(rsq00,rinv00); |
850 | |
851 | /* Compute parameters for interactions between i and j atoms */ |
852 | qq00 = _mm_mul_ps(iq0,jq0); |
853 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
854 | vdwparam+vdwioffset0+vdwjidx0B, |
855 | vdwparam+vdwioffset0+vdwjidx0C, |
856 | vdwparam+vdwioffset0+vdwjidx0D, |
857 | &c6_00,&c12_00); |
858 | |
859 | /* EWALD ELECTROSTATICS */ |
860 | |
861 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
862 | ewrt = _mm_mul_ps(r00,ewtabscale); |
863 | ewitab = _mm_cvttps_epi32(ewrt); |
864 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
865 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
866 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
867 | &ewtabF,&ewtabFn); |
868 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
869 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
870 | |
871 | /* LENNARD-JONES DISPERSION/REPULSION */ |
872 | |
873 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
874 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
875 | |
876 | fscal = _mm_add_ps(felec,fvdw); |
877 | |
878 | /* Calculate temporary vectorial force */ |
879 | tx = _mm_mul_ps(fscal,dx00); |
880 | ty = _mm_mul_ps(fscal,dy00); |
881 | tz = _mm_mul_ps(fscal,dz00); |
882 | |
883 | /* Update vectorial force */ |
884 | fix0 = _mm_add_ps(fix0,tx); |
885 | fiy0 = _mm_add_ps(fiy0,ty); |
886 | fiz0 = _mm_add_ps(fiz0,tz); |
887 | |
888 | fjx0 = _mm_add_ps(fjx0,tx); |
889 | fjy0 = _mm_add_ps(fjy0,ty); |
890 | fjz0 = _mm_add_ps(fjz0,tz); |
891 | |
892 | /************************** |
893 | * CALCULATE INTERACTIONS * |
894 | **************************/ |
895 | |
896 | r10 = _mm_mul_ps(rsq10,rinv10); |
897 | |
898 | /* Compute parameters for interactions between i and j atoms */ |
899 | qq10 = _mm_mul_ps(iq1,jq0); |
900 | |
901 | /* EWALD ELECTROSTATICS */ |
902 | |
903 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
904 | ewrt = _mm_mul_ps(r10,ewtabscale); |
905 | ewitab = _mm_cvttps_epi32(ewrt); |
906 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
907 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
908 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
909 | &ewtabF,&ewtabFn); |
910 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
911 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
912 | |
913 | fscal = felec; |
914 | |
915 | /* Calculate temporary vectorial force */ |
916 | tx = _mm_mul_ps(fscal,dx10); |
917 | ty = _mm_mul_ps(fscal,dy10); |
918 | tz = _mm_mul_ps(fscal,dz10); |
919 | |
920 | /* Update vectorial force */ |
921 | fix1 = _mm_add_ps(fix1,tx); |
922 | fiy1 = _mm_add_ps(fiy1,ty); |
923 | fiz1 = _mm_add_ps(fiz1,tz); |
924 | |
925 | fjx0 = _mm_add_ps(fjx0,tx); |
926 | fjy0 = _mm_add_ps(fjy0,ty); |
927 | fjz0 = _mm_add_ps(fjz0,tz); |
928 | |
929 | /************************** |
930 | * CALCULATE INTERACTIONS * |
931 | **************************/ |
932 | |
933 | r20 = _mm_mul_ps(rsq20,rinv20); |
934 | |
935 | /* Compute parameters for interactions between i and j atoms */ |
936 | qq20 = _mm_mul_ps(iq2,jq0); |
937 | |
938 | /* EWALD ELECTROSTATICS */ |
939 | |
940 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
941 | ewrt = _mm_mul_ps(r20,ewtabscale); |
942 | ewitab = _mm_cvttps_epi32(ewrt); |
943 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
944 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
945 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
946 | &ewtabF,&ewtabFn); |
947 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
948 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
949 | |
950 | fscal = felec; |
951 | |
952 | /* Calculate temporary vectorial force */ |
953 | tx = _mm_mul_ps(fscal,dx20); |
954 | ty = _mm_mul_ps(fscal,dy20); |
955 | tz = _mm_mul_ps(fscal,dz20); |
956 | |
957 | /* Update vectorial force */ |
958 | fix2 = _mm_add_ps(fix2,tx); |
959 | fiy2 = _mm_add_ps(fiy2,ty); |
960 | fiz2 = _mm_add_ps(fiz2,tz); |
961 | |
962 | fjx0 = _mm_add_ps(fjx0,tx); |
963 | fjy0 = _mm_add_ps(fjy0,ty); |
964 | fjz0 = _mm_add_ps(fjz0,tz); |
965 | |
966 | fjptrA = f+j_coord_offsetA; |
967 | fjptrB = f+j_coord_offsetB; |
968 | fjptrC = f+j_coord_offsetC; |
969 | fjptrD = f+j_coord_offsetD; |
970 | |
971 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
972 | |
973 | /* Inner loop uses 115 flops */ |
974 | } |
975 | |
976 | if(jidx<j_index_end) |
977 | { |
978 | |
979 | /* Get j neighbor index, and coordinate index */ |
980 | jnrlistA = jjnr[jidx]; |
981 | jnrlistB = jjnr[jidx+1]; |
982 | jnrlistC = jjnr[jidx+2]; |
983 | jnrlistD = jjnr[jidx+3]; |
984 | /* Sign of each element will be negative for non-real atoms. |
985 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
986 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
987 | */ |
988 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
989 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
990 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
991 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
992 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
993 | j_coord_offsetA = DIM3*jnrA; |
994 | j_coord_offsetB = DIM3*jnrB; |
995 | j_coord_offsetC = DIM3*jnrC; |
996 | j_coord_offsetD = DIM3*jnrD; |
997 | |
998 | /* load j atom coordinates */ |
999 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1000 | x+j_coord_offsetC,x+j_coord_offsetD, |
1001 | &jx0,&jy0,&jz0); |
1002 | |
1003 | /* Calculate displacement vector */ |
1004 | dx00 = _mm_sub_ps(ix0,jx0); |
1005 | dy00 = _mm_sub_ps(iy0,jy0); |
1006 | dz00 = _mm_sub_ps(iz0,jz0); |
1007 | dx10 = _mm_sub_ps(ix1,jx0); |
1008 | dy10 = _mm_sub_ps(iy1,jy0); |
1009 | dz10 = _mm_sub_ps(iz1,jz0); |
1010 | dx20 = _mm_sub_ps(ix2,jx0); |
1011 | dy20 = _mm_sub_ps(iy2,jy0); |
1012 | dz20 = _mm_sub_ps(iz2,jz0); |
1013 | |
1014 | /* Calculate squared distance and things based on it */ |
1015 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1016 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1017 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1018 | |
1019 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1020 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1021 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1022 | |
1023 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1024 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1025 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1026 | |
1027 | /* Load parameters for j particles */ |
1028 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1029 | charge+jnrC+0,charge+jnrD+0); |
1030 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1031 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1032 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1033 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1034 | |
1035 | fjx0 = _mm_setzero_ps(); |
1036 | fjy0 = _mm_setzero_ps(); |
1037 | fjz0 = _mm_setzero_ps(); |
1038 | |
1039 | /************************** |
1040 | * CALCULATE INTERACTIONS * |
1041 | **************************/ |
1042 | |
1043 | r00 = _mm_mul_ps(rsq00,rinv00); |
1044 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1045 | |
1046 | /* Compute parameters for interactions between i and j atoms */ |
1047 | qq00 = _mm_mul_ps(iq0,jq0); |
1048 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1049 | vdwparam+vdwioffset0+vdwjidx0B, |
1050 | vdwparam+vdwioffset0+vdwjidx0C, |
1051 | vdwparam+vdwioffset0+vdwjidx0D, |
1052 | &c6_00,&c12_00); |
1053 | |
1054 | /* EWALD ELECTROSTATICS */ |
1055 | |
1056 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1057 | ewrt = _mm_mul_ps(r00,ewtabscale); |
1058 | ewitab = _mm_cvttps_epi32(ewrt); |
1059 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1060 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1061 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1062 | &ewtabF,&ewtabFn); |
1063 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1064 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
1065 | |
1066 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1067 | |
1068 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1069 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1070 | |
1071 | fscal = _mm_add_ps(felec,fvdw); |
1072 | |
1073 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1074 | |
1075 | /* Calculate temporary vectorial force */ |
1076 | tx = _mm_mul_ps(fscal,dx00); |
1077 | ty = _mm_mul_ps(fscal,dy00); |
1078 | tz = _mm_mul_ps(fscal,dz00); |
1079 | |
1080 | /* Update vectorial force */ |
1081 | fix0 = _mm_add_ps(fix0,tx); |
1082 | fiy0 = _mm_add_ps(fiy0,ty); |
1083 | fiz0 = _mm_add_ps(fiz0,tz); |
1084 | |
1085 | fjx0 = _mm_add_ps(fjx0,tx); |
1086 | fjy0 = _mm_add_ps(fjy0,ty); |
1087 | fjz0 = _mm_add_ps(fjz0,tz); |
1088 | |
1089 | /************************** |
1090 | * CALCULATE INTERACTIONS * |
1091 | **************************/ |
1092 | |
1093 | r10 = _mm_mul_ps(rsq10,rinv10); |
1094 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1095 | |
1096 | /* Compute parameters for interactions between i and j atoms */ |
1097 | qq10 = _mm_mul_ps(iq1,jq0); |
1098 | |
1099 | /* EWALD ELECTROSTATICS */ |
1100 | |
1101 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1102 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1103 | ewitab = _mm_cvttps_epi32(ewrt); |
1104 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1105 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1106 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1107 | &ewtabF,&ewtabFn); |
1108 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1109 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1110 | |
1111 | fscal = felec; |
1112 | |
1113 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1114 | |
1115 | /* Calculate temporary vectorial force */ |
1116 | tx = _mm_mul_ps(fscal,dx10); |
1117 | ty = _mm_mul_ps(fscal,dy10); |
1118 | tz = _mm_mul_ps(fscal,dz10); |
1119 | |
1120 | /* Update vectorial force */ |
1121 | fix1 = _mm_add_ps(fix1,tx); |
1122 | fiy1 = _mm_add_ps(fiy1,ty); |
1123 | fiz1 = _mm_add_ps(fiz1,tz); |
1124 | |
1125 | fjx0 = _mm_add_ps(fjx0,tx); |
1126 | fjy0 = _mm_add_ps(fjy0,ty); |
1127 | fjz0 = _mm_add_ps(fjz0,tz); |
1128 | |
1129 | /************************** |
1130 | * CALCULATE INTERACTIONS * |
1131 | **************************/ |
1132 | |
1133 | r20 = _mm_mul_ps(rsq20,rinv20); |
1134 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1135 | |
1136 | /* Compute parameters for interactions between i and j atoms */ |
1137 | qq20 = _mm_mul_ps(iq2,jq0); |
1138 | |
1139 | /* EWALD ELECTROSTATICS */ |
1140 | |
1141 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1142 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1143 | ewitab = _mm_cvttps_epi32(ewrt); |
1144 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1145 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1146 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1147 | &ewtabF,&ewtabFn); |
1148 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1149 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1150 | |
1151 | fscal = felec; |
1152 | |
1153 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1154 | |
1155 | /* Calculate temporary vectorial force */ |
1156 | tx = _mm_mul_ps(fscal,dx20); |
1157 | ty = _mm_mul_ps(fscal,dy20); |
1158 | tz = _mm_mul_ps(fscal,dz20); |
1159 | |
1160 | /* Update vectorial force */ |
1161 | fix2 = _mm_add_ps(fix2,tx); |
1162 | fiy2 = _mm_add_ps(fiy2,ty); |
1163 | fiz2 = _mm_add_ps(fiz2,tz); |
1164 | |
1165 | fjx0 = _mm_add_ps(fjx0,tx); |
1166 | fjy0 = _mm_add_ps(fjy0,ty); |
1167 | fjz0 = _mm_add_ps(fjz0,tz); |
1168 | |
1169 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1170 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1171 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1172 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1173 | |
1174 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1175 | |
1176 | /* Inner loop uses 118 flops */ |
1177 | } |
1178 | |
1179 | /* End of innermost loop */ |
1180 | |
1181 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1182 | f+i_coord_offset,fshift+i_shift_offset); |
1183 | |
1184 | /* Increment number of inner iterations */ |
1185 | inneriter += j_index_end - j_index_start; |
1186 | |
1187 | /* Outer loop uses 18 flops */ |
1188 | } |
1189 | |
1190 | /* Increment number of outer iterations */ |
1191 | outeriter += nri; |
1192 | |
1193 | /* Update outer/inner flops */ |
1194 | |
1195 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*118)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3_F] += outeriter*18 + inneriter *118; |
1196 | } |