File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_sse4_1_single.c |
Location: | line 195, column 5 |
Description: | Value stored to 'j_coord_offsetB' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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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_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LJEwald |
56 | * Geometry: Water3-Water3 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_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 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
94 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
95 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
96 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
97 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
98 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
99 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
100 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
101 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
102 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
103 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
104 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
105 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
106 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
107 | real *charge; |
108 | int nvdwtype; |
109 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
110 | int *vdwtype; |
111 | real *vdwparam; |
112 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
113 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
114 | __m128 c6grid_00; |
115 | __m128 c6grid_01; |
116 | __m128 c6grid_02; |
117 | __m128 c6grid_10; |
118 | __m128 c6grid_11; |
119 | __m128 c6grid_12; |
120 | __m128 c6grid_20; |
121 | __m128 c6grid_21; |
122 | __m128 c6grid_22; |
123 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
124 | real *vdwgridparam; |
125 | __m128 one_half = _mm_set1_ps(0.5); |
126 | __m128 minus_one = _mm_set1_ps(-1.0); |
127 | __m128i ewitab; |
128 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
129 | real *ewtab; |
130 | __m128 dummy_mask,cutoff_mask; |
131 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
132 | __m128 one = _mm_set1_ps(1.0); |
133 | __m128 two = _mm_set1_ps(2.0); |
134 | x = xx[0]; |
135 | f = ff[0]; |
136 | |
137 | nri = nlist->nri; |
138 | iinr = nlist->iinr; |
139 | jindex = nlist->jindex; |
140 | jjnr = nlist->jjnr; |
141 | shiftidx = nlist->shift; |
142 | gid = nlist->gid; |
143 | shiftvec = fr->shift_vec[0]; |
144 | fshift = fr->fshift[0]; |
145 | facel = _mm_set1_ps(fr->epsfac); |
146 | charge = mdatoms->chargeA; |
147 | nvdwtype = fr->ntype; |
148 | vdwparam = fr->nbfp; |
149 | vdwtype = mdatoms->typeA; |
150 | vdwgridparam = fr->ljpme_c6grid; |
151 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
152 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
153 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
154 | |
155 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
156 | ewtab = fr->ic->tabq_coul_FDV0; |
157 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
158 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
159 | |
160 | /* Setup water-specific parameters */ |
161 | inr = nlist->iinr[0]; |
162 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
163 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
164 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
165 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
166 | |
167 | jq0 = _mm_set1_ps(charge[inr+0]); |
168 | jq1 = _mm_set1_ps(charge[inr+1]); |
169 | jq2 = _mm_set1_ps(charge[inr+2]); |
170 | vdwjidx0A = 2*vdwtype[inr+0]; |
171 | qq00 = _mm_mul_ps(iq0,jq0); |
172 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
173 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
174 | c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]); |
175 | qq01 = _mm_mul_ps(iq0,jq1); |
176 | qq02 = _mm_mul_ps(iq0,jq2); |
177 | qq10 = _mm_mul_ps(iq1,jq0); |
178 | qq11 = _mm_mul_ps(iq1,jq1); |
179 | qq12 = _mm_mul_ps(iq1,jq2); |
180 | qq20 = _mm_mul_ps(iq2,jq0); |
181 | qq21 = _mm_mul_ps(iq2,jq1); |
182 | qq22 = _mm_mul_ps(iq2,jq2); |
183 | |
184 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
185 | rcutoff_scalar = fr->rcoulomb; |
186 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
187 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
188 | |
189 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
190 | rvdw = _mm_set1_ps(fr->rvdw); |
191 | |
192 | /* Avoid stupid compiler warnings */ |
193 | jnrA = jnrB = jnrC = jnrD = 0; |
194 | j_coord_offsetA = 0; |
195 | j_coord_offsetB = 0; |
Value stored to 'j_coord_offsetB' is never read | |
196 | j_coord_offsetC = 0; |
197 | j_coord_offsetD = 0; |
198 | |
199 | outeriter = 0; |
200 | inneriter = 0; |
201 | |
202 | for(iidx=0;iidx<4*DIM3;iidx++) |
203 | { |
204 | scratch[iidx] = 0.0; |
205 | } |
206 | |
207 | /* Start outer loop over neighborlists */ |
208 | for(iidx=0; iidx<nri; iidx++) |
209 | { |
210 | /* Load shift vector for this list */ |
211 | i_shift_offset = DIM3*shiftidx[iidx]; |
212 | |
213 | /* Load limits for loop over neighbors */ |
214 | j_index_start = jindex[iidx]; |
215 | j_index_end = jindex[iidx+1]; |
216 | |
217 | /* Get outer coordinate index */ |
218 | inr = iinr[iidx]; |
219 | i_coord_offset = DIM3*inr; |
220 | |
221 | /* Load i particle coords and add shift vector */ |
222 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
223 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
224 | |
225 | fix0 = _mm_setzero_ps(); |
226 | fiy0 = _mm_setzero_ps(); |
227 | fiz0 = _mm_setzero_ps(); |
228 | fix1 = _mm_setzero_ps(); |
229 | fiy1 = _mm_setzero_ps(); |
230 | fiz1 = _mm_setzero_ps(); |
231 | fix2 = _mm_setzero_ps(); |
232 | fiy2 = _mm_setzero_ps(); |
233 | fiz2 = _mm_setzero_ps(); |
234 | |
235 | /* Reset potential sums */ |
236 | velecsum = _mm_setzero_ps(); |
237 | vvdwsum = _mm_setzero_ps(); |
238 | |
239 | /* Start inner kernel loop */ |
240 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
241 | { |
242 | |
243 | /* Get j neighbor index, and coordinate index */ |
244 | jnrA = jjnr[jidx]; |
245 | jnrB = jjnr[jidx+1]; |
246 | jnrC = jjnr[jidx+2]; |
247 | jnrD = jjnr[jidx+3]; |
248 | j_coord_offsetA = DIM3*jnrA; |
249 | j_coord_offsetB = DIM3*jnrB; |
250 | j_coord_offsetC = DIM3*jnrC; |
251 | j_coord_offsetD = DIM3*jnrD; |
252 | |
253 | /* load j atom coordinates */ |
254 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
255 | x+j_coord_offsetC,x+j_coord_offsetD, |
256 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
257 | |
258 | /* Calculate displacement vector */ |
259 | dx00 = _mm_sub_ps(ix0,jx0); |
260 | dy00 = _mm_sub_ps(iy0,jy0); |
261 | dz00 = _mm_sub_ps(iz0,jz0); |
262 | dx01 = _mm_sub_ps(ix0,jx1); |
263 | dy01 = _mm_sub_ps(iy0,jy1); |
264 | dz01 = _mm_sub_ps(iz0,jz1); |
265 | dx02 = _mm_sub_ps(ix0,jx2); |
266 | dy02 = _mm_sub_ps(iy0,jy2); |
267 | dz02 = _mm_sub_ps(iz0,jz2); |
268 | dx10 = _mm_sub_ps(ix1,jx0); |
269 | dy10 = _mm_sub_ps(iy1,jy0); |
270 | dz10 = _mm_sub_ps(iz1,jz0); |
271 | dx11 = _mm_sub_ps(ix1,jx1); |
272 | dy11 = _mm_sub_ps(iy1,jy1); |
273 | dz11 = _mm_sub_ps(iz1,jz1); |
274 | dx12 = _mm_sub_ps(ix1,jx2); |
275 | dy12 = _mm_sub_ps(iy1,jy2); |
276 | dz12 = _mm_sub_ps(iz1,jz2); |
277 | dx20 = _mm_sub_ps(ix2,jx0); |
278 | dy20 = _mm_sub_ps(iy2,jy0); |
279 | dz20 = _mm_sub_ps(iz2,jz0); |
280 | dx21 = _mm_sub_ps(ix2,jx1); |
281 | dy21 = _mm_sub_ps(iy2,jy1); |
282 | dz21 = _mm_sub_ps(iz2,jz1); |
283 | dx22 = _mm_sub_ps(ix2,jx2); |
284 | dy22 = _mm_sub_ps(iy2,jy2); |
285 | dz22 = _mm_sub_ps(iz2,jz2); |
286 | |
287 | /* Calculate squared distance and things based on it */ |
288 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
289 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
290 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
291 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
292 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
293 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
294 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
295 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
296 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
297 | |
298 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
299 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
300 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
301 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
302 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
303 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
304 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
305 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
306 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
307 | |
308 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
309 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
310 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
311 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
312 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
313 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
314 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
315 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
316 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
317 | |
318 | fjx0 = _mm_setzero_ps(); |
319 | fjy0 = _mm_setzero_ps(); |
320 | fjz0 = _mm_setzero_ps(); |
321 | fjx1 = _mm_setzero_ps(); |
322 | fjy1 = _mm_setzero_ps(); |
323 | fjz1 = _mm_setzero_ps(); |
324 | fjx2 = _mm_setzero_ps(); |
325 | fjy2 = _mm_setzero_ps(); |
326 | fjz2 = _mm_setzero_ps(); |
327 | |
328 | /************************** |
329 | * CALCULATE INTERACTIONS * |
330 | **************************/ |
331 | |
332 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
333 | { |
334 | |
335 | r00 = _mm_mul_ps(rsq00,rinv00); |
336 | |
337 | /* EWALD ELECTROSTATICS */ |
338 | |
339 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
340 | ewrt = _mm_mul_ps(r00,ewtabscale); |
341 | ewitab = _mm_cvttps_epi32(ewrt); |
342 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
343 | ewitab = _mm_slli_epi32(ewitab,2); |
344 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
345 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
346 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
347 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
348 | _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); |
349 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
350 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
351 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
352 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
353 | |
354 | /* Analytical LJ-PME */ |
355 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
356 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
357 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
358 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
359 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
360 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
361 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
362 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
363 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
364 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth), |
365 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth)); |
366 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
367 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00); |
368 | |
369 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
370 | |
371 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
372 | velec = _mm_and_ps(velec,cutoff_mask); |
373 | velecsum = _mm_add_ps(velecsum,velec); |
374 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
375 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
376 | |
377 | fscal = _mm_add_ps(felec,fvdw); |
378 | |
379 | fscal = _mm_and_ps(fscal,cutoff_mask); |
380 | |
381 | /* Calculate temporary vectorial force */ |
382 | tx = _mm_mul_ps(fscal,dx00); |
383 | ty = _mm_mul_ps(fscal,dy00); |
384 | tz = _mm_mul_ps(fscal,dz00); |
385 | |
386 | /* Update vectorial force */ |
387 | fix0 = _mm_add_ps(fix0,tx); |
388 | fiy0 = _mm_add_ps(fiy0,ty); |
389 | fiz0 = _mm_add_ps(fiz0,tz); |
390 | |
391 | fjx0 = _mm_add_ps(fjx0,tx); |
392 | fjy0 = _mm_add_ps(fjy0,ty); |
393 | fjz0 = _mm_add_ps(fjz0,tz); |
394 | |
395 | } |
396 | |
397 | /************************** |
398 | * CALCULATE INTERACTIONS * |
399 | **************************/ |
400 | |
401 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
402 | { |
403 | |
404 | r01 = _mm_mul_ps(rsq01,rinv01); |
405 | |
406 | /* EWALD ELECTROSTATICS */ |
407 | |
408 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
409 | ewrt = _mm_mul_ps(r01,ewtabscale); |
410 | ewitab = _mm_cvttps_epi32(ewrt); |
411 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
412 | ewitab = _mm_slli_epi32(ewitab,2); |
413 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
414 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
415 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
416 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
417 | _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); |
418 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
419 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
420 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec)); |
421 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
422 | |
423 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
424 | |
425 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
426 | velec = _mm_and_ps(velec,cutoff_mask); |
427 | velecsum = _mm_add_ps(velecsum,velec); |
428 | |
429 | fscal = felec; |
430 | |
431 | fscal = _mm_and_ps(fscal,cutoff_mask); |
432 | |
433 | /* Calculate temporary vectorial force */ |
434 | tx = _mm_mul_ps(fscal,dx01); |
435 | ty = _mm_mul_ps(fscal,dy01); |
436 | tz = _mm_mul_ps(fscal,dz01); |
437 | |
438 | /* Update vectorial force */ |
439 | fix0 = _mm_add_ps(fix0,tx); |
440 | fiy0 = _mm_add_ps(fiy0,ty); |
441 | fiz0 = _mm_add_ps(fiz0,tz); |
442 | |
443 | fjx1 = _mm_add_ps(fjx1,tx); |
444 | fjy1 = _mm_add_ps(fjy1,ty); |
445 | fjz1 = _mm_add_ps(fjz1,tz); |
446 | |
447 | } |
448 | |
449 | /************************** |
450 | * CALCULATE INTERACTIONS * |
451 | **************************/ |
452 | |
453 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
454 | { |
455 | |
456 | r02 = _mm_mul_ps(rsq02,rinv02); |
457 | |
458 | /* EWALD ELECTROSTATICS */ |
459 | |
460 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
461 | ewrt = _mm_mul_ps(r02,ewtabscale); |
462 | ewitab = _mm_cvttps_epi32(ewrt); |
463 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
464 | ewitab = _mm_slli_epi32(ewitab,2); |
465 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
466 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
467 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
468 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
469 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
470 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
471 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
472 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec)); |
473 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
474 | |
475 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
476 | |
477 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
478 | velec = _mm_and_ps(velec,cutoff_mask); |
479 | velecsum = _mm_add_ps(velecsum,velec); |
480 | |
481 | fscal = felec; |
482 | |
483 | fscal = _mm_and_ps(fscal,cutoff_mask); |
484 | |
485 | /* Calculate temporary vectorial force */ |
486 | tx = _mm_mul_ps(fscal,dx02); |
487 | ty = _mm_mul_ps(fscal,dy02); |
488 | tz = _mm_mul_ps(fscal,dz02); |
489 | |
490 | /* Update vectorial force */ |
491 | fix0 = _mm_add_ps(fix0,tx); |
492 | fiy0 = _mm_add_ps(fiy0,ty); |
493 | fiz0 = _mm_add_ps(fiz0,tz); |
494 | |
495 | fjx2 = _mm_add_ps(fjx2,tx); |
496 | fjy2 = _mm_add_ps(fjy2,ty); |
497 | fjz2 = _mm_add_ps(fjz2,tz); |
498 | |
499 | } |
500 | |
501 | /************************** |
502 | * CALCULATE INTERACTIONS * |
503 | **************************/ |
504 | |
505 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
506 | { |
507 | |
508 | r10 = _mm_mul_ps(rsq10,rinv10); |
509 | |
510 | /* EWALD ELECTROSTATICS */ |
511 | |
512 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
513 | ewrt = _mm_mul_ps(r10,ewtabscale); |
514 | ewitab = _mm_cvttps_epi32(ewrt); |
515 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
516 | ewitab = _mm_slli_epi32(ewitab,2); |
517 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
518 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
519 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
520 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
521 | _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); |
522 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
523 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
524 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
525 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
526 | |
527 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
528 | |
529 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
530 | velec = _mm_and_ps(velec,cutoff_mask); |
531 | velecsum = _mm_add_ps(velecsum,velec); |
532 | |
533 | fscal = felec; |
534 | |
535 | fscal = _mm_and_ps(fscal,cutoff_mask); |
536 | |
537 | /* Calculate temporary vectorial force */ |
538 | tx = _mm_mul_ps(fscal,dx10); |
539 | ty = _mm_mul_ps(fscal,dy10); |
540 | tz = _mm_mul_ps(fscal,dz10); |
541 | |
542 | /* Update vectorial force */ |
543 | fix1 = _mm_add_ps(fix1,tx); |
544 | fiy1 = _mm_add_ps(fiy1,ty); |
545 | fiz1 = _mm_add_ps(fiz1,tz); |
546 | |
547 | fjx0 = _mm_add_ps(fjx0,tx); |
548 | fjy0 = _mm_add_ps(fjy0,ty); |
549 | fjz0 = _mm_add_ps(fjz0,tz); |
550 | |
551 | } |
552 | |
553 | /************************** |
554 | * CALCULATE INTERACTIONS * |
555 | **************************/ |
556 | |
557 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
558 | { |
559 | |
560 | r11 = _mm_mul_ps(rsq11,rinv11); |
561 | |
562 | /* EWALD ELECTROSTATICS */ |
563 | |
564 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
565 | ewrt = _mm_mul_ps(r11,ewtabscale); |
566 | ewitab = _mm_cvttps_epi32(ewrt); |
567 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
568 | ewitab = _mm_slli_epi32(ewitab,2); |
569 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
570 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
571 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
572 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
573 | _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); |
574 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
575 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
576 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec)); |
577 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
578 | |
579 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
580 | |
581 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
582 | velec = _mm_and_ps(velec,cutoff_mask); |
583 | velecsum = _mm_add_ps(velecsum,velec); |
584 | |
585 | fscal = felec; |
586 | |
587 | fscal = _mm_and_ps(fscal,cutoff_mask); |
588 | |
589 | /* Calculate temporary vectorial force */ |
590 | tx = _mm_mul_ps(fscal,dx11); |
591 | ty = _mm_mul_ps(fscal,dy11); |
592 | tz = _mm_mul_ps(fscal,dz11); |
593 | |
594 | /* Update vectorial force */ |
595 | fix1 = _mm_add_ps(fix1,tx); |
596 | fiy1 = _mm_add_ps(fiy1,ty); |
597 | fiz1 = _mm_add_ps(fiz1,tz); |
598 | |
599 | fjx1 = _mm_add_ps(fjx1,tx); |
600 | fjy1 = _mm_add_ps(fjy1,ty); |
601 | fjz1 = _mm_add_ps(fjz1,tz); |
602 | |
603 | } |
604 | |
605 | /************************** |
606 | * CALCULATE INTERACTIONS * |
607 | **************************/ |
608 | |
609 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
610 | { |
611 | |
612 | r12 = _mm_mul_ps(rsq12,rinv12); |
613 | |
614 | /* EWALD ELECTROSTATICS */ |
615 | |
616 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
617 | ewrt = _mm_mul_ps(r12,ewtabscale); |
618 | ewitab = _mm_cvttps_epi32(ewrt); |
619 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
620 | ewitab = _mm_slli_epi32(ewitab,2); |
621 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
622 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
623 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
624 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
625 | _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); |
626 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
627 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
628 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec)); |
629 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
630 | |
631 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
632 | |
633 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
634 | velec = _mm_and_ps(velec,cutoff_mask); |
635 | velecsum = _mm_add_ps(velecsum,velec); |
636 | |
637 | fscal = felec; |
638 | |
639 | fscal = _mm_and_ps(fscal,cutoff_mask); |
640 | |
641 | /* Calculate temporary vectorial force */ |
642 | tx = _mm_mul_ps(fscal,dx12); |
643 | ty = _mm_mul_ps(fscal,dy12); |
644 | tz = _mm_mul_ps(fscal,dz12); |
645 | |
646 | /* Update vectorial force */ |
647 | fix1 = _mm_add_ps(fix1,tx); |
648 | fiy1 = _mm_add_ps(fiy1,ty); |
649 | fiz1 = _mm_add_ps(fiz1,tz); |
650 | |
651 | fjx2 = _mm_add_ps(fjx2,tx); |
652 | fjy2 = _mm_add_ps(fjy2,ty); |
653 | fjz2 = _mm_add_ps(fjz2,tz); |
654 | |
655 | } |
656 | |
657 | /************************** |
658 | * CALCULATE INTERACTIONS * |
659 | **************************/ |
660 | |
661 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
662 | { |
663 | |
664 | r20 = _mm_mul_ps(rsq20,rinv20); |
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(_mm_sub_ps(rinv20,sh_ewald),velec)); |
681 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
682 | |
683 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
684 | |
685 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
686 | velec = _mm_and_ps(velec,cutoff_mask); |
687 | velecsum = _mm_add_ps(velecsum,velec); |
688 | |
689 | fscal = felec; |
690 | |
691 | fscal = _mm_and_ps(fscal,cutoff_mask); |
692 | |
693 | /* Calculate temporary vectorial force */ |
694 | tx = _mm_mul_ps(fscal,dx20); |
695 | ty = _mm_mul_ps(fscal,dy20); |
696 | tz = _mm_mul_ps(fscal,dz20); |
697 | |
698 | /* Update vectorial force */ |
699 | fix2 = _mm_add_ps(fix2,tx); |
700 | fiy2 = _mm_add_ps(fiy2,ty); |
701 | fiz2 = _mm_add_ps(fiz2,tz); |
702 | |
703 | fjx0 = _mm_add_ps(fjx0,tx); |
704 | fjy0 = _mm_add_ps(fjy0,ty); |
705 | fjz0 = _mm_add_ps(fjz0,tz); |
706 | |
707 | } |
708 | |
709 | /************************** |
710 | * CALCULATE INTERACTIONS * |
711 | **************************/ |
712 | |
713 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
714 | { |
715 | |
716 | r21 = _mm_mul_ps(rsq21,rinv21); |
717 | |
718 | /* EWALD ELECTROSTATICS */ |
719 | |
720 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
721 | ewrt = _mm_mul_ps(r21,ewtabscale); |
722 | ewitab = _mm_cvttps_epi32(ewrt); |
723 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
724 | ewitab = _mm_slli_epi32(ewitab,2); |
725 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
726 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
727 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
728 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
729 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
730 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
731 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
732 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec)); |
733 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
734 | |
735 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
736 | |
737 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
738 | velec = _mm_and_ps(velec,cutoff_mask); |
739 | velecsum = _mm_add_ps(velecsum,velec); |
740 | |
741 | fscal = felec; |
742 | |
743 | fscal = _mm_and_ps(fscal,cutoff_mask); |
744 | |
745 | /* Calculate temporary vectorial force */ |
746 | tx = _mm_mul_ps(fscal,dx21); |
747 | ty = _mm_mul_ps(fscal,dy21); |
748 | tz = _mm_mul_ps(fscal,dz21); |
749 | |
750 | /* Update vectorial force */ |
751 | fix2 = _mm_add_ps(fix2,tx); |
752 | fiy2 = _mm_add_ps(fiy2,ty); |
753 | fiz2 = _mm_add_ps(fiz2,tz); |
754 | |
755 | fjx1 = _mm_add_ps(fjx1,tx); |
756 | fjy1 = _mm_add_ps(fjy1,ty); |
757 | fjz1 = _mm_add_ps(fjz1,tz); |
758 | |
759 | } |
760 | |
761 | /************************** |
762 | * CALCULATE INTERACTIONS * |
763 | **************************/ |
764 | |
765 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
766 | { |
767 | |
768 | r22 = _mm_mul_ps(rsq22,rinv22); |
769 | |
770 | /* EWALD ELECTROSTATICS */ |
771 | |
772 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
773 | ewrt = _mm_mul_ps(r22,ewtabscale); |
774 | ewitab = _mm_cvttps_epi32(ewrt); |
775 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
776 | ewitab = _mm_slli_epi32(ewitab,2); |
777 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
778 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
779 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
780 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
781 | _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); |
782 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
783 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
784 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec)); |
785 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
786 | |
787 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
788 | |
789 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
790 | velec = _mm_and_ps(velec,cutoff_mask); |
791 | velecsum = _mm_add_ps(velecsum,velec); |
792 | |
793 | fscal = felec; |
794 | |
795 | fscal = _mm_and_ps(fscal,cutoff_mask); |
796 | |
797 | /* Calculate temporary vectorial force */ |
798 | tx = _mm_mul_ps(fscal,dx22); |
799 | ty = _mm_mul_ps(fscal,dy22); |
800 | tz = _mm_mul_ps(fscal,dz22); |
801 | |
802 | /* Update vectorial force */ |
803 | fix2 = _mm_add_ps(fix2,tx); |
804 | fiy2 = _mm_add_ps(fiy2,ty); |
805 | fiz2 = _mm_add_ps(fiz2,tz); |
806 | |
807 | fjx2 = _mm_add_ps(fjx2,tx); |
808 | fjy2 = _mm_add_ps(fjy2,ty); |
809 | fjz2 = _mm_add_ps(fjz2,tz); |
810 | |
811 | } |
812 | |
813 | fjptrA = f+j_coord_offsetA; |
814 | fjptrB = f+j_coord_offsetB; |
815 | fjptrC = f+j_coord_offsetC; |
816 | fjptrD = f+j_coord_offsetD; |
817 | |
818 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
819 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
820 | |
821 | /* Inner loop uses 450 flops */ |
822 | } |
823 | |
824 | if(jidx<j_index_end) |
825 | { |
826 | |
827 | /* Get j neighbor index, and coordinate index */ |
828 | jnrlistA = jjnr[jidx]; |
829 | jnrlistB = jjnr[jidx+1]; |
830 | jnrlistC = jjnr[jidx+2]; |
831 | jnrlistD = jjnr[jidx+3]; |
832 | /* Sign of each element will be negative for non-real atoms. |
833 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
834 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
835 | */ |
836 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
837 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
838 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
839 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
840 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
841 | j_coord_offsetA = DIM3*jnrA; |
842 | j_coord_offsetB = DIM3*jnrB; |
843 | j_coord_offsetC = DIM3*jnrC; |
844 | j_coord_offsetD = DIM3*jnrD; |
845 | |
846 | /* load j atom coordinates */ |
847 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
848 | x+j_coord_offsetC,x+j_coord_offsetD, |
849 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
850 | |
851 | /* Calculate displacement vector */ |
852 | dx00 = _mm_sub_ps(ix0,jx0); |
853 | dy00 = _mm_sub_ps(iy0,jy0); |
854 | dz00 = _mm_sub_ps(iz0,jz0); |
855 | dx01 = _mm_sub_ps(ix0,jx1); |
856 | dy01 = _mm_sub_ps(iy0,jy1); |
857 | dz01 = _mm_sub_ps(iz0,jz1); |
858 | dx02 = _mm_sub_ps(ix0,jx2); |
859 | dy02 = _mm_sub_ps(iy0,jy2); |
860 | dz02 = _mm_sub_ps(iz0,jz2); |
861 | dx10 = _mm_sub_ps(ix1,jx0); |
862 | dy10 = _mm_sub_ps(iy1,jy0); |
863 | dz10 = _mm_sub_ps(iz1,jz0); |
864 | dx11 = _mm_sub_ps(ix1,jx1); |
865 | dy11 = _mm_sub_ps(iy1,jy1); |
866 | dz11 = _mm_sub_ps(iz1,jz1); |
867 | dx12 = _mm_sub_ps(ix1,jx2); |
868 | dy12 = _mm_sub_ps(iy1,jy2); |
869 | dz12 = _mm_sub_ps(iz1,jz2); |
870 | dx20 = _mm_sub_ps(ix2,jx0); |
871 | dy20 = _mm_sub_ps(iy2,jy0); |
872 | dz20 = _mm_sub_ps(iz2,jz0); |
873 | dx21 = _mm_sub_ps(ix2,jx1); |
874 | dy21 = _mm_sub_ps(iy2,jy1); |
875 | dz21 = _mm_sub_ps(iz2,jz1); |
876 | dx22 = _mm_sub_ps(ix2,jx2); |
877 | dy22 = _mm_sub_ps(iy2,jy2); |
878 | dz22 = _mm_sub_ps(iz2,jz2); |
879 | |
880 | /* Calculate squared distance and things based on it */ |
881 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
882 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
883 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
884 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
885 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
886 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
887 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
888 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
889 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
890 | |
891 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
892 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
893 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
894 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
895 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
896 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
897 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
898 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
899 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
900 | |
901 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
902 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
903 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
904 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
905 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
906 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
907 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
908 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
909 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
910 | |
911 | fjx0 = _mm_setzero_ps(); |
912 | fjy0 = _mm_setzero_ps(); |
913 | fjz0 = _mm_setzero_ps(); |
914 | fjx1 = _mm_setzero_ps(); |
915 | fjy1 = _mm_setzero_ps(); |
916 | fjz1 = _mm_setzero_ps(); |
917 | fjx2 = _mm_setzero_ps(); |
918 | fjy2 = _mm_setzero_ps(); |
919 | fjz2 = _mm_setzero_ps(); |
920 | |
921 | /************************** |
922 | * CALCULATE INTERACTIONS * |
923 | **************************/ |
924 | |
925 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
926 | { |
927 | |
928 | r00 = _mm_mul_ps(rsq00,rinv00); |
929 | r00 = _mm_andnot_ps(dummy_mask,r00); |
930 | |
931 | /* EWALD ELECTROSTATICS */ |
932 | |
933 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
934 | ewrt = _mm_mul_ps(r00,ewtabscale); |
935 | ewitab = _mm_cvttps_epi32(ewrt); |
936 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
937 | ewitab = _mm_slli_epi32(ewitab,2); |
938 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
939 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
940 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
941 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
942 | _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); |
943 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
944 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
945 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
946 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
947 | |
948 | /* Analytical LJ-PME */ |
949 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
950 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
951 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
952 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
953 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
954 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
955 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
956 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
957 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
958 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth), |
959 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth)); |
960 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
961 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00); |
962 | |
963 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
964 | |
965 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
966 | velec = _mm_and_ps(velec,cutoff_mask); |
967 | velec = _mm_andnot_ps(dummy_mask,velec); |
968 | velecsum = _mm_add_ps(velecsum,velec); |
969 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
970 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
971 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
972 | |
973 | fscal = _mm_add_ps(felec,fvdw); |
974 | |
975 | fscal = _mm_and_ps(fscal,cutoff_mask); |
976 | |
977 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
978 | |
979 | /* Calculate temporary vectorial force */ |
980 | tx = _mm_mul_ps(fscal,dx00); |
981 | ty = _mm_mul_ps(fscal,dy00); |
982 | tz = _mm_mul_ps(fscal,dz00); |
983 | |
984 | /* Update vectorial force */ |
985 | fix0 = _mm_add_ps(fix0,tx); |
986 | fiy0 = _mm_add_ps(fiy0,ty); |
987 | fiz0 = _mm_add_ps(fiz0,tz); |
988 | |
989 | fjx0 = _mm_add_ps(fjx0,tx); |
990 | fjy0 = _mm_add_ps(fjy0,ty); |
991 | fjz0 = _mm_add_ps(fjz0,tz); |
992 | |
993 | } |
994 | |
995 | /************************** |
996 | * CALCULATE INTERACTIONS * |
997 | **************************/ |
998 | |
999 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
1000 | { |
1001 | |
1002 | r01 = _mm_mul_ps(rsq01,rinv01); |
1003 | r01 = _mm_andnot_ps(dummy_mask,r01); |
1004 | |
1005 | /* EWALD ELECTROSTATICS */ |
1006 | |
1007 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1008 | ewrt = _mm_mul_ps(r01,ewtabscale); |
1009 | ewitab = _mm_cvttps_epi32(ewrt); |
1010 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1011 | ewitab = _mm_slli_epi32(ewitab,2); |
1012 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1013 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1014 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1015 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1016 | _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); |
1017 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1018 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1019 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec)); |
1020 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
1021 | |
1022 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
1023 | |
1024 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1025 | velec = _mm_and_ps(velec,cutoff_mask); |
1026 | velec = _mm_andnot_ps(dummy_mask,velec); |
1027 | velecsum = _mm_add_ps(velecsum,velec); |
1028 | |
1029 | fscal = felec; |
1030 | |
1031 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1032 | |
1033 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1034 | |
1035 | /* Calculate temporary vectorial force */ |
1036 | tx = _mm_mul_ps(fscal,dx01); |
1037 | ty = _mm_mul_ps(fscal,dy01); |
1038 | tz = _mm_mul_ps(fscal,dz01); |
1039 | |
1040 | /* Update vectorial force */ |
1041 | fix0 = _mm_add_ps(fix0,tx); |
1042 | fiy0 = _mm_add_ps(fiy0,ty); |
1043 | fiz0 = _mm_add_ps(fiz0,tz); |
1044 | |
1045 | fjx1 = _mm_add_ps(fjx1,tx); |
1046 | fjy1 = _mm_add_ps(fjy1,ty); |
1047 | fjz1 = _mm_add_ps(fjz1,tz); |
1048 | |
1049 | } |
1050 | |
1051 | /************************** |
1052 | * CALCULATE INTERACTIONS * |
1053 | **************************/ |
1054 | |
1055 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
1056 | { |
1057 | |
1058 | r02 = _mm_mul_ps(rsq02,rinv02); |
1059 | r02 = _mm_andnot_ps(dummy_mask,r02); |
1060 | |
1061 | /* EWALD ELECTROSTATICS */ |
1062 | |
1063 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1064 | ewrt = _mm_mul_ps(r02,ewtabscale); |
1065 | ewitab = _mm_cvttps_epi32(ewrt); |
1066 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1067 | ewitab = _mm_slli_epi32(ewitab,2); |
1068 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1069 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1070 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1071 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1072 | _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); |
1073 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1074 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1075 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec)); |
1076 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
1077 | |
1078 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
1079 | |
1080 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1081 | velec = _mm_and_ps(velec,cutoff_mask); |
1082 | velec = _mm_andnot_ps(dummy_mask,velec); |
1083 | velecsum = _mm_add_ps(velecsum,velec); |
1084 | |
1085 | fscal = felec; |
1086 | |
1087 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1088 | |
1089 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1090 | |
1091 | /* Calculate temporary vectorial force */ |
1092 | tx = _mm_mul_ps(fscal,dx02); |
1093 | ty = _mm_mul_ps(fscal,dy02); |
1094 | tz = _mm_mul_ps(fscal,dz02); |
1095 | |
1096 | /* Update vectorial force */ |
1097 | fix0 = _mm_add_ps(fix0,tx); |
1098 | fiy0 = _mm_add_ps(fiy0,ty); |
1099 | fiz0 = _mm_add_ps(fiz0,tz); |
1100 | |
1101 | fjx2 = _mm_add_ps(fjx2,tx); |
1102 | fjy2 = _mm_add_ps(fjy2,ty); |
1103 | fjz2 = _mm_add_ps(fjz2,tz); |
1104 | |
1105 | } |
1106 | |
1107 | /************************** |
1108 | * CALCULATE INTERACTIONS * |
1109 | **************************/ |
1110 | |
1111 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1112 | { |
1113 | |
1114 | r10 = _mm_mul_ps(rsq10,rinv10); |
1115 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1116 | |
1117 | /* EWALD ELECTROSTATICS */ |
1118 | |
1119 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1120 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1121 | ewitab = _mm_cvttps_epi32(ewrt); |
1122 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1123 | ewitab = _mm_slli_epi32(ewitab,2); |
1124 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1125 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1126 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1127 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1128 | _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); |
1129 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1130 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1131 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
1132 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1133 | |
1134 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1135 | |
1136 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1137 | velec = _mm_and_ps(velec,cutoff_mask); |
1138 | velec = _mm_andnot_ps(dummy_mask,velec); |
1139 | velecsum = _mm_add_ps(velecsum,velec); |
1140 | |
1141 | fscal = felec; |
1142 | |
1143 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1144 | |
1145 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1146 | |
1147 | /* Calculate temporary vectorial force */ |
1148 | tx = _mm_mul_ps(fscal,dx10); |
1149 | ty = _mm_mul_ps(fscal,dy10); |
1150 | tz = _mm_mul_ps(fscal,dz10); |
1151 | |
1152 | /* Update vectorial force */ |
1153 | fix1 = _mm_add_ps(fix1,tx); |
1154 | fiy1 = _mm_add_ps(fiy1,ty); |
1155 | fiz1 = _mm_add_ps(fiz1,tz); |
1156 | |
1157 | fjx0 = _mm_add_ps(fjx0,tx); |
1158 | fjy0 = _mm_add_ps(fjy0,ty); |
1159 | fjz0 = _mm_add_ps(fjz0,tz); |
1160 | |
1161 | } |
1162 | |
1163 | /************************** |
1164 | * CALCULATE INTERACTIONS * |
1165 | **************************/ |
1166 | |
1167 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1168 | { |
1169 | |
1170 | r11 = _mm_mul_ps(rsq11,rinv11); |
1171 | r11 = _mm_andnot_ps(dummy_mask,r11); |
1172 | |
1173 | /* EWALD ELECTROSTATICS */ |
1174 | |
1175 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1176 | ewrt = _mm_mul_ps(r11,ewtabscale); |
1177 | ewitab = _mm_cvttps_epi32(ewrt); |
1178 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1179 | ewitab = _mm_slli_epi32(ewitab,2); |
1180 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1181 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1182 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1183 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1184 | _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); |
1185 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1186 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1187 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec)); |
1188 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
1189 | |
1190 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1191 | |
1192 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1193 | velec = _mm_and_ps(velec,cutoff_mask); |
1194 | velec = _mm_andnot_ps(dummy_mask,velec); |
1195 | velecsum = _mm_add_ps(velecsum,velec); |
1196 | |
1197 | fscal = felec; |
1198 | |
1199 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1200 | |
1201 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1202 | |
1203 | /* Calculate temporary vectorial force */ |
1204 | tx = _mm_mul_ps(fscal,dx11); |
1205 | ty = _mm_mul_ps(fscal,dy11); |
1206 | tz = _mm_mul_ps(fscal,dz11); |
1207 | |
1208 | /* Update vectorial force */ |
1209 | fix1 = _mm_add_ps(fix1,tx); |
1210 | fiy1 = _mm_add_ps(fiy1,ty); |
1211 | fiz1 = _mm_add_ps(fiz1,tz); |
1212 | |
1213 | fjx1 = _mm_add_ps(fjx1,tx); |
1214 | fjy1 = _mm_add_ps(fjy1,ty); |
1215 | fjz1 = _mm_add_ps(fjz1,tz); |
1216 | |
1217 | } |
1218 | |
1219 | /************************** |
1220 | * CALCULATE INTERACTIONS * |
1221 | **************************/ |
1222 | |
1223 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1224 | { |
1225 | |
1226 | r12 = _mm_mul_ps(rsq12,rinv12); |
1227 | r12 = _mm_andnot_ps(dummy_mask,r12); |
1228 | |
1229 | /* EWALD ELECTROSTATICS */ |
1230 | |
1231 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1232 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1233 | ewitab = _mm_cvttps_epi32(ewrt); |
1234 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1235 | ewitab = _mm_slli_epi32(ewitab,2); |
1236 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1237 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1238 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1239 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1240 | _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); |
1241 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1242 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1243 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec)); |
1244 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1245 | |
1246 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1247 | |
1248 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1249 | velec = _mm_and_ps(velec,cutoff_mask); |
1250 | velec = _mm_andnot_ps(dummy_mask,velec); |
1251 | velecsum = _mm_add_ps(velecsum,velec); |
1252 | |
1253 | fscal = felec; |
1254 | |
1255 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1256 | |
1257 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1258 | |
1259 | /* Calculate temporary vectorial force */ |
1260 | tx = _mm_mul_ps(fscal,dx12); |
1261 | ty = _mm_mul_ps(fscal,dy12); |
1262 | tz = _mm_mul_ps(fscal,dz12); |
1263 | |
1264 | /* Update vectorial force */ |
1265 | fix1 = _mm_add_ps(fix1,tx); |
1266 | fiy1 = _mm_add_ps(fiy1,ty); |
1267 | fiz1 = _mm_add_ps(fiz1,tz); |
1268 | |
1269 | fjx2 = _mm_add_ps(fjx2,tx); |
1270 | fjy2 = _mm_add_ps(fjy2,ty); |
1271 | fjz2 = _mm_add_ps(fjz2,tz); |
1272 | |
1273 | } |
1274 | |
1275 | /************************** |
1276 | * CALCULATE INTERACTIONS * |
1277 | **************************/ |
1278 | |
1279 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1280 | { |
1281 | |
1282 | r20 = _mm_mul_ps(rsq20,rinv20); |
1283 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1284 | |
1285 | /* EWALD ELECTROSTATICS */ |
1286 | |
1287 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1288 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1289 | ewitab = _mm_cvttps_epi32(ewrt); |
1290 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1291 | ewitab = _mm_slli_epi32(ewitab,2); |
1292 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1293 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1294 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1295 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1296 | _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); |
1297 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1298 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1299 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
1300 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1301 | |
1302 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1303 | |
1304 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1305 | velec = _mm_and_ps(velec,cutoff_mask); |
1306 | velec = _mm_andnot_ps(dummy_mask,velec); |
1307 | velecsum = _mm_add_ps(velecsum,velec); |
1308 | |
1309 | fscal = felec; |
1310 | |
1311 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1312 | |
1313 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1314 | |
1315 | /* Calculate temporary vectorial force */ |
1316 | tx = _mm_mul_ps(fscal,dx20); |
1317 | ty = _mm_mul_ps(fscal,dy20); |
1318 | tz = _mm_mul_ps(fscal,dz20); |
1319 | |
1320 | /* Update vectorial force */ |
1321 | fix2 = _mm_add_ps(fix2,tx); |
1322 | fiy2 = _mm_add_ps(fiy2,ty); |
1323 | fiz2 = _mm_add_ps(fiz2,tz); |
1324 | |
1325 | fjx0 = _mm_add_ps(fjx0,tx); |
1326 | fjy0 = _mm_add_ps(fjy0,ty); |
1327 | fjz0 = _mm_add_ps(fjz0,tz); |
1328 | |
1329 | } |
1330 | |
1331 | /************************** |
1332 | * CALCULATE INTERACTIONS * |
1333 | **************************/ |
1334 | |
1335 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1336 | { |
1337 | |
1338 | r21 = _mm_mul_ps(rsq21,rinv21); |
1339 | r21 = _mm_andnot_ps(dummy_mask,r21); |
1340 | |
1341 | /* EWALD ELECTROSTATICS */ |
1342 | |
1343 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1344 | ewrt = _mm_mul_ps(r21,ewtabscale); |
1345 | ewitab = _mm_cvttps_epi32(ewrt); |
1346 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1347 | ewitab = _mm_slli_epi32(ewitab,2); |
1348 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1349 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1350 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1351 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1352 | _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); |
1353 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1354 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1355 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec)); |
1356 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
1357 | |
1358 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1359 | |
1360 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1361 | velec = _mm_and_ps(velec,cutoff_mask); |
1362 | velec = _mm_andnot_ps(dummy_mask,velec); |
1363 | velecsum = _mm_add_ps(velecsum,velec); |
1364 | |
1365 | fscal = felec; |
1366 | |
1367 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1368 | |
1369 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1370 | |
1371 | /* Calculate temporary vectorial force */ |
1372 | tx = _mm_mul_ps(fscal,dx21); |
1373 | ty = _mm_mul_ps(fscal,dy21); |
1374 | tz = _mm_mul_ps(fscal,dz21); |
1375 | |
1376 | /* Update vectorial force */ |
1377 | fix2 = _mm_add_ps(fix2,tx); |
1378 | fiy2 = _mm_add_ps(fiy2,ty); |
1379 | fiz2 = _mm_add_ps(fiz2,tz); |
1380 | |
1381 | fjx1 = _mm_add_ps(fjx1,tx); |
1382 | fjy1 = _mm_add_ps(fjy1,ty); |
1383 | fjz1 = _mm_add_ps(fjz1,tz); |
1384 | |
1385 | } |
1386 | |
1387 | /************************** |
1388 | * CALCULATE INTERACTIONS * |
1389 | **************************/ |
1390 | |
1391 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1392 | { |
1393 | |
1394 | r22 = _mm_mul_ps(rsq22,rinv22); |
1395 | r22 = _mm_andnot_ps(dummy_mask,r22); |
1396 | |
1397 | /* EWALD ELECTROSTATICS */ |
1398 | |
1399 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1400 | ewrt = _mm_mul_ps(r22,ewtabscale); |
1401 | ewitab = _mm_cvttps_epi32(ewrt); |
1402 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1403 | ewitab = _mm_slli_epi32(ewitab,2); |
1404 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1405 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1406 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1407 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1408 | _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); |
1409 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1410 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1411 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec)); |
1412 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
1413 | |
1414 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1415 | |
1416 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1417 | velec = _mm_and_ps(velec,cutoff_mask); |
1418 | velec = _mm_andnot_ps(dummy_mask,velec); |
1419 | velecsum = _mm_add_ps(velecsum,velec); |
1420 | |
1421 | fscal = felec; |
1422 | |
1423 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1424 | |
1425 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1426 | |
1427 | /* Calculate temporary vectorial force */ |
1428 | tx = _mm_mul_ps(fscal,dx22); |
1429 | ty = _mm_mul_ps(fscal,dy22); |
1430 | tz = _mm_mul_ps(fscal,dz22); |
1431 | |
1432 | /* Update vectorial force */ |
1433 | fix2 = _mm_add_ps(fix2,tx); |
1434 | fiy2 = _mm_add_ps(fiy2,ty); |
1435 | fiz2 = _mm_add_ps(fiz2,tz); |
1436 | |
1437 | fjx2 = _mm_add_ps(fjx2,tx); |
1438 | fjy2 = _mm_add_ps(fjy2,ty); |
1439 | fjz2 = _mm_add_ps(fjz2,tz); |
1440 | |
1441 | } |
1442 | |
1443 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1444 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1445 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1446 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1447 | |
1448 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1449 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1450 | |
1451 | /* Inner loop uses 459 flops */ |
1452 | } |
1453 | |
1454 | /* End of innermost loop */ |
1455 | |
1456 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1457 | f+i_coord_offset,fshift+i_shift_offset); |
1458 | |
1459 | ggid = gid[iidx]; |
1460 | /* Update potential energies */ |
1461 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1462 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1463 | |
1464 | /* Increment number of inner iterations */ |
1465 | inneriter += j_index_end - j_index_start; |
1466 | |
1467 | /* Outer loop uses 20 flops */ |
1468 | } |
1469 | |
1470 | /* Increment number of outer iterations */ |
1471 | outeriter += nri; |
1472 | |
1473 | /* Update outer/inner flops */ |
1474 | |
1475 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*459)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*20 + inneriter*459; |
1476 | } |
1477 | /* |
1478 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_sse4_1_single |
1479 | * Electrostatics interaction: Ewald |
1480 | * VdW interaction: LJEwald |
1481 | * Geometry: Water3-Water3 |
1482 | * Calculate force/pot: Force |
1483 | */ |
1484 | void |
1485 | nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_sse4_1_single |
1486 | (t_nblist * gmx_restrict nlist, |
1487 | rvec * gmx_restrict xx, |
1488 | rvec * gmx_restrict ff, |
1489 | t_forcerec * gmx_restrict fr, |
1490 | t_mdatoms * gmx_restrict mdatoms, |
1491 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1492 | t_nrnb * gmx_restrict nrnb) |
1493 | { |
1494 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1495 | * just 0 for non-waters. |
1496 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1497 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1498 | */ |
1499 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1500 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1501 | int jnrA,jnrB,jnrC,jnrD; |
1502 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1503 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1504 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1505 | real rcutoff_scalar; |
1506 | real *shiftvec,*fshift,*x,*f; |
1507 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1508 | real scratch[4*DIM3]; |
1509 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1510 | int vdwioffset0; |
1511 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1512 | int vdwioffset1; |
1513 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1514 | int vdwioffset2; |
1515 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1516 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1517 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1518 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1519 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1520 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1521 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1522 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1523 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
1524 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
1525 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
1526 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1527 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1528 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
1529 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1530 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1531 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1532 | real *charge; |
1533 | int nvdwtype; |
1534 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1535 | int *vdwtype; |
1536 | real *vdwparam; |
1537 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1538 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1539 | __m128 c6grid_00; |
1540 | __m128 c6grid_01; |
1541 | __m128 c6grid_02; |
1542 | __m128 c6grid_10; |
1543 | __m128 c6grid_11; |
1544 | __m128 c6grid_12; |
1545 | __m128 c6grid_20; |
1546 | __m128 c6grid_21; |
1547 | __m128 c6grid_22; |
1548 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
1549 | real *vdwgridparam; |
1550 | __m128 one_half = _mm_set1_ps(0.5); |
1551 | __m128 minus_one = _mm_set1_ps(-1.0); |
1552 | __m128i ewitab; |
1553 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
1554 | real *ewtab; |
1555 | __m128 dummy_mask,cutoff_mask; |
1556 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1557 | __m128 one = _mm_set1_ps(1.0); |
1558 | __m128 two = _mm_set1_ps(2.0); |
1559 | x = xx[0]; |
1560 | f = ff[0]; |
1561 | |
1562 | nri = nlist->nri; |
1563 | iinr = nlist->iinr; |
1564 | jindex = nlist->jindex; |
1565 | jjnr = nlist->jjnr; |
1566 | shiftidx = nlist->shift; |
1567 | gid = nlist->gid; |
1568 | shiftvec = fr->shift_vec[0]; |
1569 | fshift = fr->fshift[0]; |
1570 | facel = _mm_set1_ps(fr->epsfac); |
1571 | charge = mdatoms->chargeA; |
1572 | nvdwtype = fr->ntype; |
1573 | vdwparam = fr->nbfp; |
1574 | vdwtype = mdatoms->typeA; |
1575 | vdwgridparam = fr->ljpme_c6grid; |
1576 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
1577 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
1578 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
1579 | |
1580 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
1581 | ewtab = fr->ic->tabq_coul_F; |
1582 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
1583 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
1584 | |
1585 | /* Setup water-specific parameters */ |
1586 | inr = nlist->iinr[0]; |
1587 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
1588 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1589 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1590 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1591 | |
1592 | jq0 = _mm_set1_ps(charge[inr+0]); |
1593 | jq1 = _mm_set1_ps(charge[inr+1]); |
1594 | jq2 = _mm_set1_ps(charge[inr+2]); |
1595 | vdwjidx0A = 2*vdwtype[inr+0]; |
1596 | qq00 = _mm_mul_ps(iq0,jq0); |
1597 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1598 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1599 | c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]); |
1600 | qq01 = _mm_mul_ps(iq0,jq1); |
1601 | qq02 = _mm_mul_ps(iq0,jq2); |
1602 | qq10 = _mm_mul_ps(iq1,jq0); |
1603 | qq11 = _mm_mul_ps(iq1,jq1); |
1604 | qq12 = _mm_mul_ps(iq1,jq2); |
1605 | qq20 = _mm_mul_ps(iq2,jq0); |
1606 | qq21 = _mm_mul_ps(iq2,jq1); |
1607 | qq22 = _mm_mul_ps(iq2,jq2); |
1608 | |
1609 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
1610 | rcutoff_scalar = fr->rcoulomb; |
1611 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
1612 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
1613 | |
1614 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
1615 | rvdw = _mm_set1_ps(fr->rvdw); |
1616 | |
1617 | /* Avoid stupid compiler warnings */ |
1618 | jnrA = jnrB = jnrC = jnrD = 0; |
1619 | j_coord_offsetA = 0; |
1620 | j_coord_offsetB = 0; |
1621 | j_coord_offsetC = 0; |
1622 | j_coord_offsetD = 0; |
1623 | |
1624 | outeriter = 0; |
1625 | inneriter = 0; |
1626 | |
1627 | for(iidx=0;iidx<4*DIM3;iidx++) |
1628 | { |
1629 | scratch[iidx] = 0.0; |
1630 | } |
1631 | |
1632 | /* Start outer loop over neighborlists */ |
1633 | for(iidx=0; iidx<nri; iidx++) |
1634 | { |
1635 | /* Load shift vector for this list */ |
1636 | i_shift_offset = DIM3*shiftidx[iidx]; |
1637 | |
1638 | /* Load limits for loop over neighbors */ |
1639 | j_index_start = jindex[iidx]; |
1640 | j_index_end = jindex[iidx+1]; |
1641 | |
1642 | /* Get outer coordinate index */ |
1643 | inr = iinr[iidx]; |
1644 | i_coord_offset = DIM3*inr; |
1645 | |
1646 | /* Load i particle coords and add shift vector */ |
1647 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1648 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
1649 | |
1650 | fix0 = _mm_setzero_ps(); |
1651 | fiy0 = _mm_setzero_ps(); |
1652 | fiz0 = _mm_setzero_ps(); |
1653 | fix1 = _mm_setzero_ps(); |
1654 | fiy1 = _mm_setzero_ps(); |
1655 | fiz1 = _mm_setzero_ps(); |
1656 | fix2 = _mm_setzero_ps(); |
1657 | fiy2 = _mm_setzero_ps(); |
1658 | fiz2 = _mm_setzero_ps(); |
1659 | |
1660 | /* Start inner kernel loop */ |
1661 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1662 | { |
1663 | |
1664 | /* Get j neighbor index, and coordinate index */ |
1665 | jnrA = jjnr[jidx]; |
1666 | jnrB = jjnr[jidx+1]; |
1667 | jnrC = jjnr[jidx+2]; |
1668 | jnrD = jjnr[jidx+3]; |
1669 | j_coord_offsetA = DIM3*jnrA; |
1670 | j_coord_offsetB = DIM3*jnrB; |
1671 | j_coord_offsetC = DIM3*jnrC; |
1672 | j_coord_offsetD = DIM3*jnrD; |
1673 | |
1674 | /* load j atom coordinates */ |
1675 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1676 | x+j_coord_offsetC,x+j_coord_offsetD, |
1677 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1678 | |
1679 | /* Calculate displacement vector */ |
1680 | dx00 = _mm_sub_ps(ix0,jx0); |
1681 | dy00 = _mm_sub_ps(iy0,jy0); |
1682 | dz00 = _mm_sub_ps(iz0,jz0); |
1683 | dx01 = _mm_sub_ps(ix0,jx1); |
1684 | dy01 = _mm_sub_ps(iy0,jy1); |
1685 | dz01 = _mm_sub_ps(iz0,jz1); |
1686 | dx02 = _mm_sub_ps(ix0,jx2); |
1687 | dy02 = _mm_sub_ps(iy0,jy2); |
1688 | dz02 = _mm_sub_ps(iz0,jz2); |
1689 | dx10 = _mm_sub_ps(ix1,jx0); |
1690 | dy10 = _mm_sub_ps(iy1,jy0); |
1691 | dz10 = _mm_sub_ps(iz1,jz0); |
1692 | dx11 = _mm_sub_ps(ix1,jx1); |
1693 | dy11 = _mm_sub_ps(iy1,jy1); |
1694 | dz11 = _mm_sub_ps(iz1,jz1); |
1695 | dx12 = _mm_sub_ps(ix1,jx2); |
1696 | dy12 = _mm_sub_ps(iy1,jy2); |
1697 | dz12 = _mm_sub_ps(iz1,jz2); |
1698 | dx20 = _mm_sub_ps(ix2,jx0); |
1699 | dy20 = _mm_sub_ps(iy2,jy0); |
1700 | dz20 = _mm_sub_ps(iz2,jz0); |
1701 | dx21 = _mm_sub_ps(ix2,jx1); |
1702 | dy21 = _mm_sub_ps(iy2,jy1); |
1703 | dz21 = _mm_sub_ps(iz2,jz1); |
1704 | dx22 = _mm_sub_ps(ix2,jx2); |
1705 | dy22 = _mm_sub_ps(iy2,jy2); |
1706 | dz22 = _mm_sub_ps(iz2,jz2); |
1707 | |
1708 | /* Calculate squared distance and things based on it */ |
1709 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1710 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1711 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1712 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1713 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1714 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1715 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1716 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1717 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1718 | |
1719 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1720 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1721 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1722 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1723 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1724 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1725 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1726 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1727 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1728 | |
1729 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1730 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1731 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1732 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1733 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1734 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1735 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1736 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1737 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1738 | |
1739 | fjx0 = _mm_setzero_ps(); |
1740 | fjy0 = _mm_setzero_ps(); |
1741 | fjz0 = _mm_setzero_ps(); |
1742 | fjx1 = _mm_setzero_ps(); |
1743 | fjy1 = _mm_setzero_ps(); |
1744 | fjz1 = _mm_setzero_ps(); |
1745 | fjx2 = _mm_setzero_ps(); |
1746 | fjy2 = _mm_setzero_ps(); |
1747 | fjz2 = _mm_setzero_ps(); |
1748 | |
1749 | /************************** |
1750 | * CALCULATE INTERACTIONS * |
1751 | **************************/ |
1752 | |
1753 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1754 | { |
1755 | |
1756 | r00 = _mm_mul_ps(rsq00,rinv00); |
1757 | |
1758 | /* EWALD ELECTROSTATICS */ |
1759 | |
1760 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1761 | ewrt = _mm_mul_ps(r00,ewtabscale); |
1762 | ewitab = _mm_cvttps_epi32(ewrt); |
1763 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1764 | 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];})), |
1765 | 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];})), |
1766 | &ewtabF,&ewtabFn); |
1767 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1768 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
1769 | |
1770 | /* Analytical LJ-PME */ |
1771 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1772 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
1773 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
1774 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
1775 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
1776 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
1777 | /* f6A = 6 * C6grid * (1 - poly) */ |
1778 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
1779 | /* f6B = C6grid * exponent * beta^6 */ |
1780 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
1781 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
1782 | fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00); |
1783 | |
1784 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1785 | |
1786 | fscal = _mm_add_ps(felec,fvdw); |
1787 | |
1788 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1789 | |
1790 | /* Calculate temporary vectorial force */ |
1791 | tx = _mm_mul_ps(fscal,dx00); |
1792 | ty = _mm_mul_ps(fscal,dy00); |
1793 | tz = _mm_mul_ps(fscal,dz00); |
1794 | |
1795 | /* Update vectorial force */ |
1796 | fix0 = _mm_add_ps(fix0,tx); |
1797 | fiy0 = _mm_add_ps(fiy0,ty); |
1798 | fiz0 = _mm_add_ps(fiz0,tz); |
1799 | |
1800 | fjx0 = _mm_add_ps(fjx0,tx); |
1801 | fjy0 = _mm_add_ps(fjy0,ty); |
1802 | fjz0 = _mm_add_ps(fjz0,tz); |
1803 | |
1804 | } |
1805 | |
1806 | /************************** |
1807 | * CALCULATE INTERACTIONS * |
1808 | **************************/ |
1809 | |
1810 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
1811 | { |
1812 | |
1813 | r01 = _mm_mul_ps(rsq01,rinv01); |
1814 | |
1815 | /* EWALD ELECTROSTATICS */ |
1816 | |
1817 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1818 | ewrt = _mm_mul_ps(r01,ewtabscale); |
1819 | ewitab = _mm_cvttps_epi32(ewrt); |
1820 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1821 | 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];})), |
1822 | 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];})), |
1823 | &ewtabF,&ewtabFn); |
1824 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1825 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
1826 | |
1827 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
1828 | |
1829 | fscal = felec; |
1830 | |
1831 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1832 | |
1833 | /* Calculate temporary vectorial force */ |
1834 | tx = _mm_mul_ps(fscal,dx01); |
1835 | ty = _mm_mul_ps(fscal,dy01); |
1836 | tz = _mm_mul_ps(fscal,dz01); |
1837 | |
1838 | /* Update vectorial force */ |
1839 | fix0 = _mm_add_ps(fix0,tx); |
1840 | fiy0 = _mm_add_ps(fiy0,ty); |
1841 | fiz0 = _mm_add_ps(fiz0,tz); |
1842 | |
1843 | fjx1 = _mm_add_ps(fjx1,tx); |
1844 | fjy1 = _mm_add_ps(fjy1,ty); |
1845 | fjz1 = _mm_add_ps(fjz1,tz); |
1846 | |
1847 | } |
1848 | |
1849 | /************************** |
1850 | * CALCULATE INTERACTIONS * |
1851 | **************************/ |
1852 | |
1853 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
1854 | { |
1855 | |
1856 | r02 = _mm_mul_ps(rsq02,rinv02); |
1857 | |
1858 | /* EWALD ELECTROSTATICS */ |
1859 | |
1860 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1861 | ewrt = _mm_mul_ps(r02,ewtabscale); |
1862 | ewitab = _mm_cvttps_epi32(ewrt); |
1863 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1864 | 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];})), |
1865 | 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];})), |
1866 | &ewtabF,&ewtabFn); |
1867 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1868 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
1869 | |
1870 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
1871 | |
1872 | fscal = felec; |
1873 | |
1874 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1875 | |
1876 | /* Calculate temporary vectorial force */ |
1877 | tx = _mm_mul_ps(fscal,dx02); |
1878 | ty = _mm_mul_ps(fscal,dy02); |
1879 | tz = _mm_mul_ps(fscal,dz02); |
1880 | |
1881 | /* Update vectorial force */ |
1882 | fix0 = _mm_add_ps(fix0,tx); |
1883 | fiy0 = _mm_add_ps(fiy0,ty); |
1884 | fiz0 = _mm_add_ps(fiz0,tz); |
1885 | |
1886 | fjx2 = _mm_add_ps(fjx2,tx); |
1887 | fjy2 = _mm_add_ps(fjy2,ty); |
1888 | fjz2 = _mm_add_ps(fjz2,tz); |
1889 | |
1890 | } |
1891 | |
1892 | /************************** |
1893 | * CALCULATE INTERACTIONS * |
1894 | **************************/ |
1895 | |
1896 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1897 | { |
1898 | |
1899 | r10 = _mm_mul_ps(rsq10,rinv10); |
1900 | |
1901 | /* EWALD ELECTROSTATICS */ |
1902 | |
1903 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1904 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1905 | ewitab = _mm_cvttps_epi32(ewrt); |
1906 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1907 | 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];})), |
1908 | 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];})), |
1909 | &ewtabF,&ewtabFn); |
1910 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1911 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1912 | |
1913 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1914 | |
1915 | fscal = felec; |
1916 | |
1917 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1918 | |
1919 | /* Calculate temporary vectorial force */ |
1920 | tx = _mm_mul_ps(fscal,dx10); |
1921 | ty = _mm_mul_ps(fscal,dy10); |
1922 | tz = _mm_mul_ps(fscal,dz10); |
1923 | |
1924 | /* Update vectorial force */ |
1925 | fix1 = _mm_add_ps(fix1,tx); |
1926 | fiy1 = _mm_add_ps(fiy1,ty); |
1927 | fiz1 = _mm_add_ps(fiz1,tz); |
1928 | |
1929 | fjx0 = _mm_add_ps(fjx0,tx); |
1930 | fjy0 = _mm_add_ps(fjy0,ty); |
1931 | fjz0 = _mm_add_ps(fjz0,tz); |
1932 | |
1933 | } |
1934 | |
1935 | /************************** |
1936 | * CALCULATE INTERACTIONS * |
1937 | **************************/ |
1938 | |
1939 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1940 | { |
1941 | |
1942 | r11 = _mm_mul_ps(rsq11,rinv11); |
1943 | |
1944 | /* EWALD ELECTROSTATICS */ |
1945 | |
1946 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1947 | ewrt = _mm_mul_ps(r11,ewtabscale); |
1948 | ewitab = _mm_cvttps_epi32(ewrt); |
1949 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1950 | 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];})), |
1951 | 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];})), |
1952 | &ewtabF,&ewtabFn); |
1953 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1954 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
1955 | |
1956 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1957 | |
1958 | fscal = felec; |
1959 | |
1960 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1961 | |
1962 | /* Calculate temporary vectorial force */ |
1963 | tx = _mm_mul_ps(fscal,dx11); |
1964 | ty = _mm_mul_ps(fscal,dy11); |
1965 | tz = _mm_mul_ps(fscal,dz11); |
1966 | |
1967 | /* Update vectorial force */ |
1968 | fix1 = _mm_add_ps(fix1,tx); |
1969 | fiy1 = _mm_add_ps(fiy1,ty); |
1970 | fiz1 = _mm_add_ps(fiz1,tz); |
1971 | |
1972 | fjx1 = _mm_add_ps(fjx1,tx); |
1973 | fjy1 = _mm_add_ps(fjy1,ty); |
1974 | fjz1 = _mm_add_ps(fjz1,tz); |
1975 | |
1976 | } |
1977 | |
1978 | /************************** |
1979 | * CALCULATE INTERACTIONS * |
1980 | **************************/ |
1981 | |
1982 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1983 | { |
1984 | |
1985 | r12 = _mm_mul_ps(rsq12,rinv12); |
1986 | |
1987 | /* EWALD ELECTROSTATICS */ |
1988 | |
1989 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1990 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1991 | ewitab = _mm_cvttps_epi32(ewrt); |
1992 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1993 | 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];})), |
1994 | 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];})), |
1995 | &ewtabF,&ewtabFn); |
1996 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1997 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1998 | |
1999 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
2000 | |
2001 | fscal = felec; |
2002 | |
2003 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2004 | |
2005 | /* Calculate temporary vectorial force */ |
2006 | tx = _mm_mul_ps(fscal,dx12); |
2007 | ty = _mm_mul_ps(fscal,dy12); |
2008 | tz = _mm_mul_ps(fscal,dz12); |
2009 | |
2010 | /* Update vectorial force */ |
2011 | fix1 = _mm_add_ps(fix1,tx); |
2012 | fiy1 = _mm_add_ps(fiy1,ty); |
2013 | fiz1 = _mm_add_ps(fiz1,tz); |
2014 | |
2015 | fjx2 = _mm_add_ps(fjx2,tx); |
2016 | fjy2 = _mm_add_ps(fjy2,ty); |
2017 | fjz2 = _mm_add_ps(fjz2,tz); |
2018 | |
2019 | } |
2020 | |
2021 | /************************** |
2022 | * CALCULATE INTERACTIONS * |
2023 | **************************/ |
2024 | |
2025 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
2026 | { |
2027 | |
2028 | r20 = _mm_mul_ps(rsq20,rinv20); |
2029 | |
2030 | /* EWALD ELECTROSTATICS */ |
2031 | |
2032 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2033 | ewrt = _mm_mul_ps(r20,ewtabscale); |
2034 | ewitab = _mm_cvttps_epi32(ewrt); |
2035 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2036 | 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];})), |
2037 | 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];})), |
2038 | &ewtabF,&ewtabFn); |
2039 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2040 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
2041 | |
2042 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
2043 | |
2044 | fscal = felec; |
2045 | |
2046 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2047 | |
2048 | /* Calculate temporary vectorial force */ |
2049 | tx = _mm_mul_ps(fscal,dx20); |
2050 | ty = _mm_mul_ps(fscal,dy20); |
2051 | tz = _mm_mul_ps(fscal,dz20); |
2052 | |
2053 | /* Update vectorial force */ |
2054 | fix2 = _mm_add_ps(fix2,tx); |
2055 | fiy2 = _mm_add_ps(fiy2,ty); |
2056 | fiz2 = _mm_add_ps(fiz2,tz); |
2057 | |
2058 | fjx0 = _mm_add_ps(fjx0,tx); |
2059 | fjy0 = _mm_add_ps(fjy0,ty); |
2060 | fjz0 = _mm_add_ps(fjz0,tz); |
2061 | |
2062 | } |
2063 | |
2064 | /************************** |
2065 | * CALCULATE INTERACTIONS * |
2066 | **************************/ |
2067 | |
2068 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
2069 | { |
2070 | |
2071 | r21 = _mm_mul_ps(rsq21,rinv21); |
2072 | |
2073 | /* EWALD ELECTROSTATICS */ |
2074 | |
2075 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2076 | ewrt = _mm_mul_ps(r21,ewtabscale); |
2077 | ewitab = _mm_cvttps_epi32(ewrt); |
2078 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2079 | 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];})), |
2080 | 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];})), |
2081 | &ewtabF,&ewtabFn); |
2082 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2083 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
2084 | |
2085 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
2086 | |
2087 | fscal = felec; |
2088 | |
2089 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2090 | |
2091 | /* Calculate temporary vectorial force */ |
2092 | tx = _mm_mul_ps(fscal,dx21); |
2093 | ty = _mm_mul_ps(fscal,dy21); |
2094 | tz = _mm_mul_ps(fscal,dz21); |
2095 | |
2096 | /* Update vectorial force */ |
2097 | fix2 = _mm_add_ps(fix2,tx); |
2098 | fiy2 = _mm_add_ps(fiy2,ty); |
2099 | fiz2 = _mm_add_ps(fiz2,tz); |
2100 | |
2101 | fjx1 = _mm_add_ps(fjx1,tx); |
2102 | fjy1 = _mm_add_ps(fjy1,ty); |
2103 | fjz1 = _mm_add_ps(fjz1,tz); |
2104 | |
2105 | } |
2106 | |
2107 | /************************** |
2108 | * CALCULATE INTERACTIONS * |
2109 | **************************/ |
2110 | |
2111 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2112 | { |
2113 | |
2114 | r22 = _mm_mul_ps(rsq22,rinv22); |
2115 | |
2116 | /* EWALD ELECTROSTATICS */ |
2117 | |
2118 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2119 | ewrt = _mm_mul_ps(r22,ewtabscale); |
2120 | ewitab = _mm_cvttps_epi32(ewrt); |
2121 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2122 | 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];})), |
2123 | 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];})), |
2124 | &ewtabF,&ewtabFn); |
2125 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2126 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
2127 | |
2128 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2129 | |
2130 | fscal = felec; |
2131 | |
2132 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2133 | |
2134 | /* Calculate temporary vectorial force */ |
2135 | tx = _mm_mul_ps(fscal,dx22); |
2136 | ty = _mm_mul_ps(fscal,dy22); |
2137 | tz = _mm_mul_ps(fscal,dz22); |
2138 | |
2139 | /* Update vectorial force */ |
2140 | fix2 = _mm_add_ps(fix2,tx); |
2141 | fiy2 = _mm_add_ps(fiy2,ty); |
2142 | fiz2 = _mm_add_ps(fiz2,tz); |
2143 | |
2144 | fjx2 = _mm_add_ps(fjx2,tx); |
2145 | fjy2 = _mm_add_ps(fjy2,ty); |
2146 | fjz2 = _mm_add_ps(fjz2,tz); |
2147 | |
2148 | } |
2149 | |
2150 | fjptrA = f+j_coord_offsetA; |
2151 | fjptrB = f+j_coord_offsetB; |
2152 | fjptrC = f+j_coord_offsetC; |
2153 | fjptrD = f+j_coord_offsetD; |
2154 | |
2155 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2156 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
2157 | |
2158 | /* Inner loop uses 374 flops */ |
2159 | } |
2160 | |
2161 | if(jidx<j_index_end) |
2162 | { |
2163 | |
2164 | /* Get j neighbor index, and coordinate index */ |
2165 | jnrlistA = jjnr[jidx]; |
2166 | jnrlistB = jjnr[jidx+1]; |
2167 | jnrlistC = jjnr[jidx+2]; |
2168 | jnrlistD = jjnr[jidx+3]; |
2169 | /* Sign of each element will be negative for non-real atoms. |
2170 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
2171 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
2172 | */ |
2173 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
2174 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
2175 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
2176 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
2177 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
2178 | j_coord_offsetA = DIM3*jnrA; |
2179 | j_coord_offsetB = DIM3*jnrB; |
2180 | j_coord_offsetC = DIM3*jnrC; |
2181 | j_coord_offsetD = DIM3*jnrD; |
2182 | |
2183 | /* load j atom coordinates */ |
2184 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
2185 | x+j_coord_offsetC,x+j_coord_offsetD, |
2186 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
2187 | |
2188 | /* Calculate displacement vector */ |
2189 | dx00 = _mm_sub_ps(ix0,jx0); |
2190 | dy00 = _mm_sub_ps(iy0,jy0); |
2191 | dz00 = _mm_sub_ps(iz0,jz0); |
2192 | dx01 = _mm_sub_ps(ix0,jx1); |
2193 | dy01 = _mm_sub_ps(iy0,jy1); |
2194 | dz01 = _mm_sub_ps(iz0,jz1); |
2195 | dx02 = _mm_sub_ps(ix0,jx2); |
2196 | dy02 = _mm_sub_ps(iy0,jy2); |
2197 | dz02 = _mm_sub_ps(iz0,jz2); |
2198 | dx10 = _mm_sub_ps(ix1,jx0); |
2199 | dy10 = _mm_sub_ps(iy1,jy0); |
2200 | dz10 = _mm_sub_ps(iz1,jz0); |
2201 | dx11 = _mm_sub_ps(ix1,jx1); |
2202 | dy11 = _mm_sub_ps(iy1,jy1); |
2203 | dz11 = _mm_sub_ps(iz1,jz1); |
2204 | dx12 = _mm_sub_ps(ix1,jx2); |
2205 | dy12 = _mm_sub_ps(iy1,jy2); |
2206 | dz12 = _mm_sub_ps(iz1,jz2); |
2207 | dx20 = _mm_sub_ps(ix2,jx0); |
2208 | dy20 = _mm_sub_ps(iy2,jy0); |
2209 | dz20 = _mm_sub_ps(iz2,jz0); |
2210 | dx21 = _mm_sub_ps(ix2,jx1); |
2211 | dy21 = _mm_sub_ps(iy2,jy1); |
2212 | dz21 = _mm_sub_ps(iz2,jz1); |
2213 | dx22 = _mm_sub_ps(ix2,jx2); |
2214 | dy22 = _mm_sub_ps(iy2,jy2); |
2215 | dz22 = _mm_sub_ps(iz2,jz2); |
2216 | |
2217 | /* Calculate squared distance and things based on it */ |
2218 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
2219 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
2220 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
2221 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
2222 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
2223 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
2224 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
2225 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
2226 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
2227 | |
2228 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
2229 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
2230 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
2231 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
2232 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
2233 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
2234 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
2235 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
2236 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
2237 | |
2238 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
2239 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
2240 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
2241 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
2242 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
2243 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
2244 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
2245 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
2246 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
2247 | |
2248 | fjx0 = _mm_setzero_ps(); |
2249 | fjy0 = _mm_setzero_ps(); |
2250 | fjz0 = _mm_setzero_ps(); |
2251 | fjx1 = _mm_setzero_ps(); |
2252 | fjy1 = _mm_setzero_ps(); |
2253 | fjz1 = _mm_setzero_ps(); |
2254 | fjx2 = _mm_setzero_ps(); |
2255 | fjy2 = _mm_setzero_ps(); |
2256 | fjz2 = _mm_setzero_ps(); |
2257 | |
2258 | /************************** |
2259 | * CALCULATE INTERACTIONS * |
2260 | **************************/ |
2261 | |
2262 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
2263 | { |
2264 | |
2265 | r00 = _mm_mul_ps(rsq00,rinv00); |
2266 | r00 = _mm_andnot_ps(dummy_mask,r00); |
2267 | |
2268 | /* EWALD ELECTROSTATICS */ |
2269 | |
2270 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2271 | ewrt = _mm_mul_ps(r00,ewtabscale); |
2272 | ewitab = _mm_cvttps_epi32(ewrt); |
2273 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2274 | 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];})), |
2275 | 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];})), |
2276 | &ewtabF,&ewtabFn); |
2277 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2278 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
2279 | |
2280 | /* Analytical LJ-PME */ |
2281 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
2282 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
2283 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
2284 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
2285 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
2286 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
2287 | /* f6A = 6 * C6grid * (1 - poly) */ |
2288 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
2289 | /* f6B = C6grid * exponent * beta^6 */ |
2290 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
2291 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
2292 | fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00); |
2293 | |
2294 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
2295 | |
2296 | fscal = _mm_add_ps(felec,fvdw); |
2297 | |
2298 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2299 | |
2300 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2301 | |
2302 | /* Calculate temporary vectorial force */ |
2303 | tx = _mm_mul_ps(fscal,dx00); |
2304 | ty = _mm_mul_ps(fscal,dy00); |
2305 | tz = _mm_mul_ps(fscal,dz00); |
2306 | |
2307 | /* Update vectorial force */ |
2308 | fix0 = _mm_add_ps(fix0,tx); |
2309 | fiy0 = _mm_add_ps(fiy0,ty); |
2310 | fiz0 = _mm_add_ps(fiz0,tz); |
2311 | |
2312 | fjx0 = _mm_add_ps(fjx0,tx); |
2313 | fjy0 = _mm_add_ps(fjy0,ty); |
2314 | fjz0 = _mm_add_ps(fjz0,tz); |
2315 | |
2316 | } |
2317 | |
2318 | /************************** |
2319 | * CALCULATE INTERACTIONS * |
2320 | **************************/ |
2321 | |
2322 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
2323 | { |
2324 | |
2325 | r01 = _mm_mul_ps(rsq01,rinv01); |
2326 | r01 = _mm_andnot_ps(dummy_mask,r01); |
2327 | |
2328 | /* EWALD ELECTROSTATICS */ |
2329 | |
2330 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2331 | ewrt = _mm_mul_ps(r01,ewtabscale); |
2332 | ewitab = _mm_cvttps_epi32(ewrt); |
2333 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2334 | 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];})), |
2335 | 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];})), |
2336 | &ewtabF,&ewtabFn); |
2337 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2338 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
2339 | |
2340 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
2341 | |
2342 | fscal = felec; |
2343 | |
2344 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2345 | |
2346 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2347 | |
2348 | /* Calculate temporary vectorial force */ |
2349 | tx = _mm_mul_ps(fscal,dx01); |
2350 | ty = _mm_mul_ps(fscal,dy01); |
2351 | tz = _mm_mul_ps(fscal,dz01); |
2352 | |
2353 | /* Update vectorial force */ |
2354 | fix0 = _mm_add_ps(fix0,tx); |
2355 | fiy0 = _mm_add_ps(fiy0,ty); |
2356 | fiz0 = _mm_add_ps(fiz0,tz); |
2357 | |
2358 | fjx1 = _mm_add_ps(fjx1,tx); |
2359 | fjy1 = _mm_add_ps(fjy1,ty); |
2360 | fjz1 = _mm_add_ps(fjz1,tz); |
2361 | |
2362 | } |
2363 | |
2364 | /************************** |
2365 | * CALCULATE INTERACTIONS * |
2366 | **************************/ |
2367 | |
2368 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
2369 | { |
2370 | |
2371 | r02 = _mm_mul_ps(rsq02,rinv02); |
2372 | r02 = _mm_andnot_ps(dummy_mask,r02); |
2373 | |
2374 | /* EWALD ELECTROSTATICS */ |
2375 | |
2376 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2377 | ewrt = _mm_mul_ps(r02,ewtabscale); |
2378 | ewitab = _mm_cvttps_epi32(ewrt); |
2379 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2380 | 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];})), |
2381 | 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];})), |
2382 | &ewtabF,&ewtabFn); |
2383 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2384 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
2385 | |
2386 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
2387 | |
2388 | fscal = felec; |
2389 | |
2390 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2391 | |
2392 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2393 | |
2394 | /* Calculate temporary vectorial force */ |
2395 | tx = _mm_mul_ps(fscal,dx02); |
2396 | ty = _mm_mul_ps(fscal,dy02); |
2397 | tz = _mm_mul_ps(fscal,dz02); |
2398 | |
2399 | /* Update vectorial force */ |
2400 | fix0 = _mm_add_ps(fix0,tx); |
2401 | fiy0 = _mm_add_ps(fiy0,ty); |
2402 | fiz0 = _mm_add_ps(fiz0,tz); |
2403 | |
2404 | fjx2 = _mm_add_ps(fjx2,tx); |
2405 | fjy2 = _mm_add_ps(fjy2,ty); |
2406 | fjz2 = _mm_add_ps(fjz2,tz); |
2407 | |
2408 | } |
2409 | |
2410 | /************************** |
2411 | * CALCULATE INTERACTIONS * |
2412 | **************************/ |
2413 | |
2414 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
2415 | { |
2416 | |
2417 | r10 = _mm_mul_ps(rsq10,rinv10); |
2418 | r10 = _mm_andnot_ps(dummy_mask,r10); |
2419 | |
2420 | /* EWALD ELECTROSTATICS */ |
2421 | |
2422 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2423 | ewrt = _mm_mul_ps(r10,ewtabscale); |
2424 | ewitab = _mm_cvttps_epi32(ewrt); |
2425 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2426 | 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];})), |
2427 | 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];})), |
2428 | &ewtabF,&ewtabFn); |
2429 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2430 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
2431 | |
2432 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
2433 | |
2434 | fscal = felec; |
2435 | |
2436 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2437 | |
2438 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2439 | |
2440 | /* Calculate temporary vectorial force */ |
2441 | tx = _mm_mul_ps(fscal,dx10); |
2442 | ty = _mm_mul_ps(fscal,dy10); |
2443 | tz = _mm_mul_ps(fscal,dz10); |
2444 | |
2445 | /* Update vectorial force */ |
2446 | fix1 = _mm_add_ps(fix1,tx); |
2447 | fiy1 = _mm_add_ps(fiy1,ty); |
2448 | fiz1 = _mm_add_ps(fiz1,tz); |
2449 | |
2450 | fjx0 = _mm_add_ps(fjx0,tx); |
2451 | fjy0 = _mm_add_ps(fjy0,ty); |
2452 | fjz0 = _mm_add_ps(fjz0,tz); |
2453 | |
2454 | } |
2455 | |
2456 | /************************** |
2457 | * CALCULATE INTERACTIONS * |
2458 | **************************/ |
2459 | |
2460 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
2461 | { |
2462 | |
2463 | r11 = _mm_mul_ps(rsq11,rinv11); |
2464 | r11 = _mm_andnot_ps(dummy_mask,r11); |
2465 | |
2466 | /* EWALD ELECTROSTATICS */ |
2467 | |
2468 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2469 | ewrt = _mm_mul_ps(r11,ewtabscale); |
2470 | ewitab = _mm_cvttps_epi32(ewrt); |
2471 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2472 | 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];})), |
2473 | 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];})), |
2474 | &ewtabF,&ewtabFn); |
2475 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2476 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
2477 | |
2478 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
2479 | |
2480 | fscal = felec; |
2481 | |
2482 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2483 | |
2484 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2485 | |
2486 | /* Calculate temporary vectorial force */ |
2487 | tx = _mm_mul_ps(fscal,dx11); |
2488 | ty = _mm_mul_ps(fscal,dy11); |
2489 | tz = _mm_mul_ps(fscal,dz11); |
2490 | |
2491 | /* Update vectorial force */ |
2492 | fix1 = _mm_add_ps(fix1,tx); |
2493 | fiy1 = _mm_add_ps(fiy1,ty); |
2494 | fiz1 = _mm_add_ps(fiz1,tz); |
2495 | |
2496 | fjx1 = _mm_add_ps(fjx1,tx); |
2497 | fjy1 = _mm_add_ps(fjy1,ty); |
2498 | fjz1 = _mm_add_ps(fjz1,tz); |
2499 | |
2500 | } |
2501 | |
2502 | /************************** |
2503 | * CALCULATE INTERACTIONS * |
2504 | **************************/ |
2505 | |
2506 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
2507 | { |
2508 | |
2509 | r12 = _mm_mul_ps(rsq12,rinv12); |
2510 | r12 = _mm_andnot_ps(dummy_mask,r12); |
2511 | |
2512 | /* EWALD ELECTROSTATICS */ |
2513 | |
2514 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2515 | ewrt = _mm_mul_ps(r12,ewtabscale); |
2516 | ewitab = _mm_cvttps_epi32(ewrt); |
2517 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2518 | 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];})), |
2519 | 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];})), |
2520 | &ewtabF,&ewtabFn); |
2521 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2522 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
2523 | |
2524 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
2525 | |
2526 | fscal = felec; |
2527 | |
2528 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2529 | |
2530 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2531 | |
2532 | /* Calculate temporary vectorial force */ |
2533 | tx = _mm_mul_ps(fscal,dx12); |
2534 | ty = _mm_mul_ps(fscal,dy12); |
2535 | tz = _mm_mul_ps(fscal,dz12); |
2536 | |
2537 | /* Update vectorial force */ |
2538 | fix1 = _mm_add_ps(fix1,tx); |
2539 | fiy1 = _mm_add_ps(fiy1,ty); |
2540 | fiz1 = _mm_add_ps(fiz1,tz); |
2541 | |
2542 | fjx2 = _mm_add_ps(fjx2,tx); |
2543 | fjy2 = _mm_add_ps(fjy2,ty); |
2544 | fjz2 = _mm_add_ps(fjz2,tz); |
2545 | |
2546 | } |
2547 | |
2548 | /************************** |
2549 | * CALCULATE INTERACTIONS * |
2550 | **************************/ |
2551 | |
2552 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
2553 | { |
2554 | |
2555 | r20 = _mm_mul_ps(rsq20,rinv20); |
2556 | r20 = _mm_andnot_ps(dummy_mask,r20); |
2557 | |
2558 | /* EWALD ELECTROSTATICS */ |
2559 | |
2560 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2561 | ewrt = _mm_mul_ps(r20,ewtabscale); |
2562 | ewitab = _mm_cvttps_epi32(ewrt); |
2563 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2564 | 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];})), |
2565 | 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];})), |
2566 | &ewtabF,&ewtabFn); |
2567 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2568 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
2569 | |
2570 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
2571 | |
2572 | fscal = felec; |
2573 | |
2574 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2575 | |
2576 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2577 | |
2578 | /* Calculate temporary vectorial force */ |
2579 | tx = _mm_mul_ps(fscal,dx20); |
2580 | ty = _mm_mul_ps(fscal,dy20); |
2581 | tz = _mm_mul_ps(fscal,dz20); |
2582 | |
2583 | /* Update vectorial force */ |
2584 | fix2 = _mm_add_ps(fix2,tx); |
2585 | fiy2 = _mm_add_ps(fiy2,ty); |
2586 | fiz2 = _mm_add_ps(fiz2,tz); |
2587 | |
2588 | fjx0 = _mm_add_ps(fjx0,tx); |
2589 | fjy0 = _mm_add_ps(fjy0,ty); |
2590 | fjz0 = _mm_add_ps(fjz0,tz); |
2591 | |
2592 | } |
2593 | |
2594 | /************************** |
2595 | * CALCULATE INTERACTIONS * |
2596 | **************************/ |
2597 | |
2598 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
2599 | { |
2600 | |
2601 | r21 = _mm_mul_ps(rsq21,rinv21); |
2602 | r21 = _mm_andnot_ps(dummy_mask,r21); |
2603 | |
2604 | /* EWALD ELECTROSTATICS */ |
2605 | |
2606 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2607 | ewrt = _mm_mul_ps(r21,ewtabscale); |
2608 | ewitab = _mm_cvttps_epi32(ewrt); |
2609 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2610 | 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];})), |
2611 | 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];})), |
2612 | &ewtabF,&ewtabFn); |
2613 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2614 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
2615 | |
2616 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
2617 | |
2618 | fscal = felec; |
2619 | |
2620 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2621 | |
2622 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2623 | |
2624 | /* Calculate temporary vectorial force */ |
2625 | tx = _mm_mul_ps(fscal,dx21); |
2626 | ty = _mm_mul_ps(fscal,dy21); |
2627 | tz = _mm_mul_ps(fscal,dz21); |
2628 | |
2629 | /* Update vectorial force */ |
2630 | fix2 = _mm_add_ps(fix2,tx); |
2631 | fiy2 = _mm_add_ps(fiy2,ty); |
2632 | fiz2 = _mm_add_ps(fiz2,tz); |
2633 | |
2634 | fjx1 = _mm_add_ps(fjx1,tx); |
2635 | fjy1 = _mm_add_ps(fjy1,ty); |
2636 | fjz1 = _mm_add_ps(fjz1,tz); |
2637 | |
2638 | } |
2639 | |
2640 | /************************** |
2641 | * CALCULATE INTERACTIONS * |
2642 | **************************/ |
2643 | |
2644 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2645 | { |
2646 | |
2647 | r22 = _mm_mul_ps(rsq22,rinv22); |
2648 | r22 = _mm_andnot_ps(dummy_mask,r22); |
2649 | |
2650 | /* EWALD ELECTROSTATICS */ |
2651 | |
2652 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2653 | ewrt = _mm_mul_ps(r22,ewtabscale); |
2654 | ewitab = _mm_cvttps_epi32(ewrt); |
2655 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2656 | 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];})), |
2657 | 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];})), |
2658 | &ewtabF,&ewtabFn); |
2659 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2660 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
2661 | |
2662 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2663 | |
2664 | fscal = felec; |
2665 | |
2666 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2667 | |
2668 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2669 | |
2670 | /* Calculate temporary vectorial force */ |
2671 | tx = _mm_mul_ps(fscal,dx22); |
2672 | ty = _mm_mul_ps(fscal,dy22); |
2673 | tz = _mm_mul_ps(fscal,dz22); |
2674 | |
2675 | /* Update vectorial force */ |
2676 | fix2 = _mm_add_ps(fix2,tx); |
2677 | fiy2 = _mm_add_ps(fiy2,ty); |
2678 | fiz2 = _mm_add_ps(fiz2,tz); |
2679 | |
2680 | fjx2 = _mm_add_ps(fjx2,tx); |
2681 | fjy2 = _mm_add_ps(fjy2,ty); |
2682 | fjz2 = _mm_add_ps(fjz2,tz); |
2683 | |
2684 | } |
2685 | |
2686 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2687 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2688 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2689 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2690 | |
2691 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2692 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
2693 | |
2694 | /* Inner loop uses 383 flops */ |
2695 | } |
2696 | |
2697 | /* End of innermost loop */ |
2698 | |
2699 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
2700 | f+i_coord_offset,fshift+i_shift_offset); |
2701 | |
2702 | /* Increment number of inner iterations */ |
2703 | inneriter += j_index_end - j_index_start; |
2704 | |
2705 | /* Outer loop uses 18 flops */ |
2706 | } |
2707 | |
2708 | /* Increment number of outer iterations */ |
2709 | outeriter += nri; |
2710 | |
2711 | /* Update outer/inner flops */ |
2712 | |
2713 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*383)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*18 + inneriter *383; |
2714 | } |