File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_sse4_1_single.c |
Location: | line 1570, column 5 |
Description: | Value stored to 'jnrA' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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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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_VdwLJSh_GeomW3W3_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water3-Water3 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEwSh_VdwLJSh_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 | __m128i ewitab; |
115 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
116 | real *ewtab; |
117 | __m128 dummy_mask,cutoff_mask; |
118 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
119 | __m128 one = _mm_set1_ps(1.0); |
120 | __m128 two = _mm_set1_ps(2.0); |
121 | x = xx[0]; |
122 | f = ff[0]; |
123 | |
124 | nri = nlist->nri; |
125 | iinr = nlist->iinr; |
126 | jindex = nlist->jindex; |
127 | jjnr = nlist->jjnr; |
128 | shiftidx = nlist->shift; |
129 | gid = nlist->gid; |
130 | shiftvec = fr->shift_vec[0]; |
131 | fshift = fr->fshift[0]; |
132 | facel = _mm_set1_ps(fr->epsfac); |
133 | charge = mdatoms->chargeA; |
134 | nvdwtype = fr->ntype; |
135 | vdwparam = fr->nbfp; |
136 | vdwtype = mdatoms->typeA; |
137 | |
138 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
139 | ewtab = fr->ic->tabq_coul_FDV0; |
140 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
141 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
142 | |
143 | /* Setup water-specific parameters */ |
144 | inr = nlist->iinr[0]; |
145 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
146 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
147 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
148 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
149 | |
150 | jq0 = _mm_set1_ps(charge[inr+0]); |
151 | jq1 = _mm_set1_ps(charge[inr+1]); |
152 | jq2 = _mm_set1_ps(charge[inr+2]); |
153 | vdwjidx0A = 2*vdwtype[inr+0]; |
154 | qq00 = _mm_mul_ps(iq0,jq0); |
155 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
156 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
157 | qq01 = _mm_mul_ps(iq0,jq1); |
158 | qq02 = _mm_mul_ps(iq0,jq2); |
159 | qq10 = _mm_mul_ps(iq1,jq0); |
160 | qq11 = _mm_mul_ps(iq1,jq1); |
161 | qq12 = _mm_mul_ps(iq1,jq2); |
162 | qq20 = _mm_mul_ps(iq2,jq0); |
163 | qq21 = _mm_mul_ps(iq2,jq1); |
164 | qq22 = _mm_mul_ps(iq2,jq2); |
165 | |
166 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
167 | rcutoff_scalar = fr->rcoulomb; |
168 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
169 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
170 | |
171 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
172 | rvdw = _mm_set1_ps(fr->rvdw); |
173 | |
174 | /* Avoid stupid compiler warnings */ |
175 | jnrA = jnrB = jnrC = jnrD = 0; |
176 | j_coord_offsetA = 0; |
177 | j_coord_offsetB = 0; |
178 | j_coord_offsetC = 0; |
179 | j_coord_offsetD = 0; |
180 | |
181 | outeriter = 0; |
182 | inneriter = 0; |
183 | |
184 | for(iidx=0;iidx<4*DIM3;iidx++) |
185 | { |
186 | scratch[iidx] = 0.0; |
187 | } |
188 | |
189 | /* Start outer loop over neighborlists */ |
190 | for(iidx=0; iidx<nri; iidx++) |
191 | { |
192 | /* Load shift vector for this list */ |
193 | i_shift_offset = DIM3*shiftidx[iidx]; |
194 | |
195 | /* Load limits for loop over neighbors */ |
196 | j_index_start = jindex[iidx]; |
197 | j_index_end = jindex[iidx+1]; |
198 | |
199 | /* Get outer coordinate index */ |
200 | inr = iinr[iidx]; |
201 | i_coord_offset = DIM3*inr; |
202 | |
203 | /* Load i particle coords and add shift vector */ |
204 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
205 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
206 | |
207 | fix0 = _mm_setzero_ps(); |
208 | fiy0 = _mm_setzero_ps(); |
209 | fiz0 = _mm_setzero_ps(); |
210 | fix1 = _mm_setzero_ps(); |
211 | fiy1 = _mm_setzero_ps(); |
212 | fiz1 = _mm_setzero_ps(); |
213 | fix2 = _mm_setzero_ps(); |
214 | fiy2 = _mm_setzero_ps(); |
215 | fiz2 = _mm_setzero_ps(); |
216 | |
217 | /* Reset potential sums */ |
218 | velecsum = _mm_setzero_ps(); |
219 | vvdwsum = _mm_setzero_ps(); |
220 | |
221 | /* Start inner kernel loop */ |
222 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
223 | { |
224 | |
225 | /* Get j neighbor index, and coordinate index */ |
226 | jnrA = jjnr[jidx]; |
227 | jnrB = jjnr[jidx+1]; |
228 | jnrC = jjnr[jidx+2]; |
229 | jnrD = jjnr[jidx+3]; |
230 | j_coord_offsetA = DIM3*jnrA; |
231 | j_coord_offsetB = DIM3*jnrB; |
232 | j_coord_offsetC = DIM3*jnrC; |
233 | j_coord_offsetD = DIM3*jnrD; |
234 | |
235 | /* load j atom coordinates */ |
236 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
237 | x+j_coord_offsetC,x+j_coord_offsetD, |
238 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
239 | |
240 | /* Calculate displacement vector */ |
241 | dx00 = _mm_sub_ps(ix0,jx0); |
242 | dy00 = _mm_sub_ps(iy0,jy0); |
243 | dz00 = _mm_sub_ps(iz0,jz0); |
244 | dx01 = _mm_sub_ps(ix0,jx1); |
245 | dy01 = _mm_sub_ps(iy0,jy1); |
246 | dz01 = _mm_sub_ps(iz0,jz1); |
247 | dx02 = _mm_sub_ps(ix0,jx2); |
248 | dy02 = _mm_sub_ps(iy0,jy2); |
249 | dz02 = _mm_sub_ps(iz0,jz2); |
250 | dx10 = _mm_sub_ps(ix1,jx0); |
251 | dy10 = _mm_sub_ps(iy1,jy0); |
252 | dz10 = _mm_sub_ps(iz1,jz0); |
253 | dx11 = _mm_sub_ps(ix1,jx1); |
254 | dy11 = _mm_sub_ps(iy1,jy1); |
255 | dz11 = _mm_sub_ps(iz1,jz1); |
256 | dx12 = _mm_sub_ps(ix1,jx2); |
257 | dy12 = _mm_sub_ps(iy1,jy2); |
258 | dz12 = _mm_sub_ps(iz1,jz2); |
259 | dx20 = _mm_sub_ps(ix2,jx0); |
260 | dy20 = _mm_sub_ps(iy2,jy0); |
261 | dz20 = _mm_sub_ps(iz2,jz0); |
262 | dx21 = _mm_sub_ps(ix2,jx1); |
263 | dy21 = _mm_sub_ps(iy2,jy1); |
264 | dz21 = _mm_sub_ps(iz2,jz1); |
265 | dx22 = _mm_sub_ps(ix2,jx2); |
266 | dy22 = _mm_sub_ps(iy2,jy2); |
267 | dz22 = _mm_sub_ps(iz2,jz2); |
268 | |
269 | /* Calculate squared distance and things based on it */ |
270 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
271 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
272 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
273 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
274 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
275 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
276 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
277 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
278 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
279 | |
280 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
281 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
282 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
283 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
284 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
285 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
286 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
287 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
288 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
289 | |
290 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
291 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
292 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
293 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
294 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
295 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
296 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
297 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
298 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
299 | |
300 | fjx0 = _mm_setzero_ps(); |
301 | fjy0 = _mm_setzero_ps(); |
302 | fjz0 = _mm_setzero_ps(); |
303 | fjx1 = _mm_setzero_ps(); |
304 | fjy1 = _mm_setzero_ps(); |
305 | fjz1 = _mm_setzero_ps(); |
306 | fjx2 = _mm_setzero_ps(); |
307 | fjy2 = _mm_setzero_ps(); |
308 | fjz2 = _mm_setzero_ps(); |
309 | |
310 | /************************** |
311 | * CALCULATE INTERACTIONS * |
312 | **************************/ |
313 | |
314 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
315 | { |
316 | |
317 | r00 = _mm_mul_ps(rsq00,rinv00); |
318 | |
319 | /* EWALD ELECTROSTATICS */ |
320 | |
321 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
322 | ewrt = _mm_mul_ps(r00,ewtabscale); |
323 | ewitab = _mm_cvttps_epi32(ewrt); |
324 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
325 | ewitab = _mm_slli_epi32(ewitab,2); |
326 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
327 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
328 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
329 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
330 | _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); |
331 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
332 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
333 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
334 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
335 | |
336 | /* LENNARD-JONES DISPERSION/REPULSION */ |
337 | |
338 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
339 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
340 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
341 | 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) , |
342 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
343 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
344 | |
345 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
346 | |
347 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
348 | velec = _mm_and_ps(velec,cutoff_mask); |
349 | velecsum = _mm_add_ps(velecsum,velec); |
350 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
351 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
352 | |
353 | fscal = _mm_add_ps(felec,fvdw); |
354 | |
355 | fscal = _mm_and_ps(fscal,cutoff_mask); |
356 | |
357 | /* Calculate temporary vectorial force */ |
358 | tx = _mm_mul_ps(fscal,dx00); |
359 | ty = _mm_mul_ps(fscal,dy00); |
360 | tz = _mm_mul_ps(fscal,dz00); |
361 | |
362 | /* Update vectorial force */ |
363 | fix0 = _mm_add_ps(fix0,tx); |
364 | fiy0 = _mm_add_ps(fiy0,ty); |
365 | fiz0 = _mm_add_ps(fiz0,tz); |
366 | |
367 | fjx0 = _mm_add_ps(fjx0,tx); |
368 | fjy0 = _mm_add_ps(fjy0,ty); |
369 | fjz0 = _mm_add_ps(fjz0,tz); |
370 | |
371 | } |
372 | |
373 | /************************** |
374 | * CALCULATE INTERACTIONS * |
375 | **************************/ |
376 | |
377 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
378 | { |
379 | |
380 | r01 = _mm_mul_ps(rsq01,rinv01); |
381 | |
382 | /* EWALD ELECTROSTATICS */ |
383 | |
384 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
385 | ewrt = _mm_mul_ps(r01,ewtabscale); |
386 | ewitab = _mm_cvttps_epi32(ewrt); |
387 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
388 | ewitab = _mm_slli_epi32(ewitab,2); |
389 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
390 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
391 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
392 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
393 | _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); |
394 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
395 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
396 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec)); |
397 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
398 | |
399 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
400 | |
401 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
402 | velec = _mm_and_ps(velec,cutoff_mask); |
403 | velecsum = _mm_add_ps(velecsum,velec); |
404 | |
405 | fscal = felec; |
406 | |
407 | fscal = _mm_and_ps(fscal,cutoff_mask); |
408 | |
409 | /* Calculate temporary vectorial force */ |
410 | tx = _mm_mul_ps(fscal,dx01); |
411 | ty = _mm_mul_ps(fscal,dy01); |
412 | tz = _mm_mul_ps(fscal,dz01); |
413 | |
414 | /* Update vectorial force */ |
415 | fix0 = _mm_add_ps(fix0,tx); |
416 | fiy0 = _mm_add_ps(fiy0,ty); |
417 | fiz0 = _mm_add_ps(fiz0,tz); |
418 | |
419 | fjx1 = _mm_add_ps(fjx1,tx); |
420 | fjy1 = _mm_add_ps(fjy1,ty); |
421 | fjz1 = _mm_add_ps(fjz1,tz); |
422 | |
423 | } |
424 | |
425 | /************************** |
426 | * CALCULATE INTERACTIONS * |
427 | **************************/ |
428 | |
429 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
430 | { |
431 | |
432 | r02 = _mm_mul_ps(rsq02,rinv02); |
433 | |
434 | /* EWALD ELECTROSTATICS */ |
435 | |
436 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
437 | ewrt = _mm_mul_ps(r02,ewtabscale); |
438 | ewitab = _mm_cvttps_epi32(ewrt); |
439 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
440 | ewitab = _mm_slli_epi32(ewitab,2); |
441 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
442 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
443 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
444 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
445 | _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); |
446 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
447 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
448 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec)); |
449 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
450 | |
451 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
452 | |
453 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
454 | velec = _mm_and_ps(velec,cutoff_mask); |
455 | velecsum = _mm_add_ps(velecsum,velec); |
456 | |
457 | fscal = felec; |
458 | |
459 | fscal = _mm_and_ps(fscal,cutoff_mask); |
460 | |
461 | /* Calculate temporary vectorial force */ |
462 | tx = _mm_mul_ps(fscal,dx02); |
463 | ty = _mm_mul_ps(fscal,dy02); |
464 | tz = _mm_mul_ps(fscal,dz02); |
465 | |
466 | /* Update vectorial force */ |
467 | fix0 = _mm_add_ps(fix0,tx); |
468 | fiy0 = _mm_add_ps(fiy0,ty); |
469 | fiz0 = _mm_add_ps(fiz0,tz); |
470 | |
471 | fjx2 = _mm_add_ps(fjx2,tx); |
472 | fjy2 = _mm_add_ps(fjy2,ty); |
473 | fjz2 = _mm_add_ps(fjz2,tz); |
474 | |
475 | } |
476 | |
477 | /************************** |
478 | * CALCULATE INTERACTIONS * |
479 | **************************/ |
480 | |
481 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
482 | { |
483 | |
484 | r10 = _mm_mul_ps(rsq10,rinv10); |
485 | |
486 | /* EWALD ELECTROSTATICS */ |
487 | |
488 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
489 | ewrt = _mm_mul_ps(r10,ewtabscale); |
490 | ewitab = _mm_cvttps_epi32(ewrt); |
491 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
492 | ewitab = _mm_slli_epi32(ewitab,2); |
493 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
494 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
495 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
496 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
497 | _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); |
498 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
499 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
500 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
501 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
502 | |
503 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
504 | |
505 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
506 | velec = _mm_and_ps(velec,cutoff_mask); |
507 | velecsum = _mm_add_ps(velecsum,velec); |
508 | |
509 | fscal = felec; |
510 | |
511 | fscal = _mm_and_ps(fscal,cutoff_mask); |
512 | |
513 | /* Calculate temporary vectorial force */ |
514 | tx = _mm_mul_ps(fscal,dx10); |
515 | ty = _mm_mul_ps(fscal,dy10); |
516 | tz = _mm_mul_ps(fscal,dz10); |
517 | |
518 | /* Update vectorial force */ |
519 | fix1 = _mm_add_ps(fix1,tx); |
520 | fiy1 = _mm_add_ps(fiy1,ty); |
521 | fiz1 = _mm_add_ps(fiz1,tz); |
522 | |
523 | fjx0 = _mm_add_ps(fjx0,tx); |
524 | fjy0 = _mm_add_ps(fjy0,ty); |
525 | fjz0 = _mm_add_ps(fjz0,tz); |
526 | |
527 | } |
528 | |
529 | /************************** |
530 | * CALCULATE INTERACTIONS * |
531 | **************************/ |
532 | |
533 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
534 | { |
535 | |
536 | r11 = _mm_mul_ps(rsq11,rinv11); |
537 | |
538 | /* EWALD ELECTROSTATICS */ |
539 | |
540 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
541 | ewrt = _mm_mul_ps(r11,ewtabscale); |
542 | ewitab = _mm_cvttps_epi32(ewrt); |
543 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
544 | ewitab = _mm_slli_epi32(ewitab,2); |
545 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
546 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
547 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
548 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
549 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
550 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
551 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
552 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec)); |
553 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
554 | |
555 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
556 | |
557 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
558 | velec = _mm_and_ps(velec,cutoff_mask); |
559 | velecsum = _mm_add_ps(velecsum,velec); |
560 | |
561 | fscal = felec; |
562 | |
563 | fscal = _mm_and_ps(fscal,cutoff_mask); |
564 | |
565 | /* Calculate temporary vectorial force */ |
566 | tx = _mm_mul_ps(fscal,dx11); |
567 | ty = _mm_mul_ps(fscal,dy11); |
568 | tz = _mm_mul_ps(fscal,dz11); |
569 | |
570 | /* Update vectorial force */ |
571 | fix1 = _mm_add_ps(fix1,tx); |
572 | fiy1 = _mm_add_ps(fiy1,ty); |
573 | fiz1 = _mm_add_ps(fiz1,tz); |
574 | |
575 | fjx1 = _mm_add_ps(fjx1,tx); |
576 | fjy1 = _mm_add_ps(fjy1,ty); |
577 | fjz1 = _mm_add_ps(fjz1,tz); |
578 | |
579 | } |
580 | |
581 | /************************** |
582 | * CALCULATE INTERACTIONS * |
583 | **************************/ |
584 | |
585 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
586 | { |
587 | |
588 | r12 = _mm_mul_ps(rsq12,rinv12); |
589 | |
590 | /* EWALD ELECTROSTATICS */ |
591 | |
592 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
593 | ewrt = _mm_mul_ps(r12,ewtabscale); |
594 | ewitab = _mm_cvttps_epi32(ewrt); |
595 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
596 | ewitab = _mm_slli_epi32(ewitab,2); |
597 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
598 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
599 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
600 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
601 | _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); |
602 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
603 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
604 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec)); |
605 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
606 | |
607 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
608 | |
609 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
610 | velec = _mm_and_ps(velec,cutoff_mask); |
611 | velecsum = _mm_add_ps(velecsum,velec); |
612 | |
613 | fscal = felec; |
614 | |
615 | fscal = _mm_and_ps(fscal,cutoff_mask); |
616 | |
617 | /* Calculate temporary vectorial force */ |
618 | tx = _mm_mul_ps(fscal,dx12); |
619 | ty = _mm_mul_ps(fscal,dy12); |
620 | tz = _mm_mul_ps(fscal,dz12); |
621 | |
622 | /* Update vectorial force */ |
623 | fix1 = _mm_add_ps(fix1,tx); |
624 | fiy1 = _mm_add_ps(fiy1,ty); |
625 | fiz1 = _mm_add_ps(fiz1,tz); |
626 | |
627 | fjx2 = _mm_add_ps(fjx2,tx); |
628 | fjy2 = _mm_add_ps(fjy2,ty); |
629 | fjz2 = _mm_add_ps(fjz2,tz); |
630 | |
631 | } |
632 | |
633 | /************************** |
634 | * CALCULATE INTERACTIONS * |
635 | **************************/ |
636 | |
637 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
638 | { |
639 | |
640 | r20 = _mm_mul_ps(rsq20,rinv20); |
641 | |
642 | /* EWALD ELECTROSTATICS */ |
643 | |
644 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
645 | ewrt = _mm_mul_ps(r20,ewtabscale); |
646 | ewitab = _mm_cvttps_epi32(ewrt); |
647 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
648 | ewitab = _mm_slli_epi32(ewitab,2); |
649 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
650 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
651 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
652 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
653 | _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); |
654 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
655 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
656 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
657 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
658 | |
659 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
660 | |
661 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
662 | velec = _mm_and_ps(velec,cutoff_mask); |
663 | velecsum = _mm_add_ps(velecsum,velec); |
664 | |
665 | fscal = felec; |
666 | |
667 | fscal = _mm_and_ps(fscal,cutoff_mask); |
668 | |
669 | /* Calculate temporary vectorial force */ |
670 | tx = _mm_mul_ps(fscal,dx20); |
671 | ty = _mm_mul_ps(fscal,dy20); |
672 | tz = _mm_mul_ps(fscal,dz20); |
673 | |
674 | /* Update vectorial force */ |
675 | fix2 = _mm_add_ps(fix2,tx); |
676 | fiy2 = _mm_add_ps(fiy2,ty); |
677 | fiz2 = _mm_add_ps(fiz2,tz); |
678 | |
679 | fjx0 = _mm_add_ps(fjx0,tx); |
680 | fjy0 = _mm_add_ps(fjy0,ty); |
681 | fjz0 = _mm_add_ps(fjz0,tz); |
682 | |
683 | } |
684 | |
685 | /************************** |
686 | * CALCULATE INTERACTIONS * |
687 | **************************/ |
688 | |
689 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
690 | { |
691 | |
692 | r21 = _mm_mul_ps(rsq21,rinv21); |
693 | |
694 | /* EWALD ELECTROSTATICS */ |
695 | |
696 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
697 | ewrt = _mm_mul_ps(r21,ewtabscale); |
698 | ewitab = _mm_cvttps_epi32(ewrt); |
699 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
700 | ewitab = _mm_slli_epi32(ewitab,2); |
701 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
702 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
703 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
704 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
705 | _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); |
706 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
707 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
708 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec)); |
709 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
710 | |
711 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
712 | |
713 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
714 | velec = _mm_and_ps(velec,cutoff_mask); |
715 | velecsum = _mm_add_ps(velecsum,velec); |
716 | |
717 | fscal = felec; |
718 | |
719 | fscal = _mm_and_ps(fscal,cutoff_mask); |
720 | |
721 | /* Calculate temporary vectorial force */ |
722 | tx = _mm_mul_ps(fscal,dx21); |
723 | ty = _mm_mul_ps(fscal,dy21); |
724 | tz = _mm_mul_ps(fscal,dz21); |
725 | |
726 | /* Update vectorial force */ |
727 | fix2 = _mm_add_ps(fix2,tx); |
728 | fiy2 = _mm_add_ps(fiy2,ty); |
729 | fiz2 = _mm_add_ps(fiz2,tz); |
730 | |
731 | fjx1 = _mm_add_ps(fjx1,tx); |
732 | fjy1 = _mm_add_ps(fjy1,ty); |
733 | fjz1 = _mm_add_ps(fjz1,tz); |
734 | |
735 | } |
736 | |
737 | /************************** |
738 | * CALCULATE INTERACTIONS * |
739 | **************************/ |
740 | |
741 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
742 | { |
743 | |
744 | r22 = _mm_mul_ps(rsq22,rinv22); |
745 | |
746 | /* EWALD ELECTROSTATICS */ |
747 | |
748 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
749 | ewrt = _mm_mul_ps(r22,ewtabscale); |
750 | ewitab = _mm_cvttps_epi32(ewrt); |
751 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
752 | ewitab = _mm_slli_epi32(ewitab,2); |
753 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
754 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
755 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
756 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
757 | _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); |
758 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
759 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
760 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec)); |
761 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
762 | |
763 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
764 | |
765 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
766 | velec = _mm_and_ps(velec,cutoff_mask); |
767 | velecsum = _mm_add_ps(velecsum,velec); |
768 | |
769 | fscal = felec; |
770 | |
771 | fscal = _mm_and_ps(fscal,cutoff_mask); |
772 | |
773 | /* Calculate temporary vectorial force */ |
774 | tx = _mm_mul_ps(fscal,dx22); |
775 | ty = _mm_mul_ps(fscal,dy22); |
776 | tz = _mm_mul_ps(fscal,dz22); |
777 | |
778 | /* Update vectorial force */ |
779 | fix2 = _mm_add_ps(fix2,tx); |
780 | fiy2 = _mm_add_ps(fiy2,ty); |
781 | fiz2 = _mm_add_ps(fiz2,tz); |
782 | |
783 | fjx2 = _mm_add_ps(fjx2,tx); |
784 | fjy2 = _mm_add_ps(fjy2,ty); |
785 | fjz2 = _mm_add_ps(fjz2,tz); |
786 | |
787 | } |
788 | |
789 | fjptrA = f+j_coord_offsetA; |
790 | fjptrB = f+j_coord_offsetB; |
791 | fjptrC = f+j_coord_offsetC; |
792 | fjptrD = f+j_coord_offsetD; |
793 | |
794 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
795 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
796 | |
797 | /* Inner loop uses 432 flops */ |
798 | } |
799 | |
800 | if(jidx<j_index_end) |
801 | { |
802 | |
803 | /* Get j neighbor index, and coordinate index */ |
804 | jnrlistA = jjnr[jidx]; |
805 | jnrlistB = jjnr[jidx+1]; |
806 | jnrlistC = jjnr[jidx+2]; |
807 | jnrlistD = jjnr[jidx+3]; |
808 | /* Sign of each element will be negative for non-real atoms. |
809 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
810 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
811 | */ |
812 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
813 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
814 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
815 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
816 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
817 | j_coord_offsetA = DIM3*jnrA; |
818 | j_coord_offsetB = DIM3*jnrB; |
819 | j_coord_offsetC = DIM3*jnrC; |
820 | j_coord_offsetD = DIM3*jnrD; |
821 | |
822 | /* load j atom coordinates */ |
823 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
824 | x+j_coord_offsetC,x+j_coord_offsetD, |
825 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
826 | |
827 | /* Calculate displacement vector */ |
828 | dx00 = _mm_sub_ps(ix0,jx0); |
829 | dy00 = _mm_sub_ps(iy0,jy0); |
830 | dz00 = _mm_sub_ps(iz0,jz0); |
831 | dx01 = _mm_sub_ps(ix0,jx1); |
832 | dy01 = _mm_sub_ps(iy0,jy1); |
833 | dz01 = _mm_sub_ps(iz0,jz1); |
834 | dx02 = _mm_sub_ps(ix0,jx2); |
835 | dy02 = _mm_sub_ps(iy0,jy2); |
836 | dz02 = _mm_sub_ps(iz0,jz2); |
837 | dx10 = _mm_sub_ps(ix1,jx0); |
838 | dy10 = _mm_sub_ps(iy1,jy0); |
839 | dz10 = _mm_sub_ps(iz1,jz0); |
840 | dx11 = _mm_sub_ps(ix1,jx1); |
841 | dy11 = _mm_sub_ps(iy1,jy1); |
842 | dz11 = _mm_sub_ps(iz1,jz1); |
843 | dx12 = _mm_sub_ps(ix1,jx2); |
844 | dy12 = _mm_sub_ps(iy1,jy2); |
845 | dz12 = _mm_sub_ps(iz1,jz2); |
846 | dx20 = _mm_sub_ps(ix2,jx0); |
847 | dy20 = _mm_sub_ps(iy2,jy0); |
848 | dz20 = _mm_sub_ps(iz2,jz0); |
849 | dx21 = _mm_sub_ps(ix2,jx1); |
850 | dy21 = _mm_sub_ps(iy2,jy1); |
851 | dz21 = _mm_sub_ps(iz2,jz1); |
852 | dx22 = _mm_sub_ps(ix2,jx2); |
853 | dy22 = _mm_sub_ps(iy2,jy2); |
854 | dz22 = _mm_sub_ps(iz2,jz2); |
855 | |
856 | /* Calculate squared distance and things based on it */ |
857 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
858 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
859 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
860 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
861 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
862 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
863 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
864 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
865 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
866 | |
867 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
868 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
869 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
870 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
871 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
872 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
873 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
874 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
875 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
876 | |
877 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
878 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
879 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
880 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
881 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
882 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
883 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
884 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
885 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
886 | |
887 | fjx0 = _mm_setzero_ps(); |
888 | fjy0 = _mm_setzero_ps(); |
889 | fjz0 = _mm_setzero_ps(); |
890 | fjx1 = _mm_setzero_ps(); |
891 | fjy1 = _mm_setzero_ps(); |
892 | fjz1 = _mm_setzero_ps(); |
893 | fjx2 = _mm_setzero_ps(); |
894 | fjy2 = _mm_setzero_ps(); |
895 | fjz2 = _mm_setzero_ps(); |
896 | |
897 | /************************** |
898 | * CALCULATE INTERACTIONS * |
899 | **************************/ |
900 | |
901 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
902 | { |
903 | |
904 | r00 = _mm_mul_ps(rsq00,rinv00); |
905 | r00 = _mm_andnot_ps(dummy_mask,r00); |
906 | |
907 | /* EWALD ELECTROSTATICS */ |
908 | |
909 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
910 | ewrt = _mm_mul_ps(r00,ewtabscale); |
911 | ewitab = _mm_cvttps_epi32(ewrt); |
912 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
913 | ewitab = _mm_slli_epi32(ewitab,2); |
914 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
915 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
916 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
917 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
918 | _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); |
919 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
920 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
921 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
922 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
923 | |
924 | /* LENNARD-JONES DISPERSION/REPULSION */ |
925 | |
926 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
927 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
928 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
929 | 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) , |
930 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
931 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
932 | |
933 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
934 | |
935 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
936 | velec = _mm_and_ps(velec,cutoff_mask); |
937 | velec = _mm_andnot_ps(dummy_mask,velec); |
938 | velecsum = _mm_add_ps(velecsum,velec); |
939 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
940 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
941 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
942 | |
943 | fscal = _mm_add_ps(felec,fvdw); |
944 | |
945 | fscal = _mm_and_ps(fscal,cutoff_mask); |
946 | |
947 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
948 | |
949 | /* Calculate temporary vectorial force */ |
950 | tx = _mm_mul_ps(fscal,dx00); |
951 | ty = _mm_mul_ps(fscal,dy00); |
952 | tz = _mm_mul_ps(fscal,dz00); |
953 | |
954 | /* Update vectorial force */ |
955 | fix0 = _mm_add_ps(fix0,tx); |
956 | fiy0 = _mm_add_ps(fiy0,ty); |
957 | fiz0 = _mm_add_ps(fiz0,tz); |
958 | |
959 | fjx0 = _mm_add_ps(fjx0,tx); |
960 | fjy0 = _mm_add_ps(fjy0,ty); |
961 | fjz0 = _mm_add_ps(fjz0,tz); |
962 | |
963 | } |
964 | |
965 | /************************** |
966 | * CALCULATE INTERACTIONS * |
967 | **************************/ |
968 | |
969 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
970 | { |
971 | |
972 | r01 = _mm_mul_ps(rsq01,rinv01); |
973 | r01 = _mm_andnot_ps(dummy_mask,r01); |
974 | |
975 | /* EWALD ELECTROSTATICS */ |
976 | |
977 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
978 | ewrt = _mm_mul_ps(r01,ewtabscale); |
979 | ewitab = _mm_cvttps_epi32(ewrt); |
980 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
981 | ewitab = _mm_slli_epi32(ewitab,2); |
982 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
983 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
984 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
985 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
986 | _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); |
987 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
988 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
989 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec)); |
990 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
991 | |
992 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
993 | |
994 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
995 | velec = _mm_and_ps(velec,cutoff_mask); |
996 | velec = _mm_andnot_ps(dummy_mask,velec); |
997 | velecsum = _mm_add_ps(velecsum,velec); |
998 | |
999 | fscal = felec; |
1000 | |
1001 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1002 | |
1003 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1004 | |
1005 | /* Calculate temporary vectorial force */ |
1006 | tx = _mm_mul_ps(fscal,dx01); |
1007 | ty = _mm_mul_ps(fscal,dy01); |
1008 | tz = _mm_mul_ps(fscal,dz01); |
1009 | |
1010 | /* Update vectorial force */ |
1011 | fix0 = _mm_add_ps(fix0,tx); |
1012 | fiy0 = _mm_add_ps(fiy0,ty); |
1013 | fiz0 = _mm_add_ps(fiz0,tz); |
1014 | |
1015 | fjx1 = _mm_add_ps(fjx1,tx); |
1016 | fjy1 = _mm_add_ps(fjy1,ty); |
1017 | fjz1 = _mm_add_ps(fjz1,tz); |
1018 | |
1019 | } |
1020 | |
1021 | /************************** |
1022 | * CALCULATE INTERACTIONS * |
1023 | **************************/ |
1024 | |
1025 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
1026 | { |
1027 | |
1028 | r02 = _mm_mul_ps(rsq02,rinv02); |
1029 | r02 = _mm_andnot_ps(dummy_mask,r02); |
1030 | |
1031 | /* EWALD ELECTROSTATICS */ |
1032 | |
1033 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1034 | ewrt = _mm_mul_ps(r02,ewtabscale); |
1035 | ewitab = _mm_cvttps_epi32(ewrt); |
1036 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1037 | ewitab = _mm_slli_epi32(ewitab,2); |
1038 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1039 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1040 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1041 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1042 | _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); |
1043 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1044 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1045 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec)); |
1046 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
1047 | |
1048 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
1049 | |
1050 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1051 | velec = _mm_and_ps(velec,cutoff_mask); |
1052 | velec = _mm_andnot_ps(dummy_mask,velec); |
1053 | velecsum = _mm_add_ps(velecsum,velec); |
1054 | |
1055 | fscal = felec; |
1056 | |
1057 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1058 | |
1059 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1060 | |
1061 | /* Calculate temporary vectorial force */ |
1062 | tx = _mm_mul_ps(fscal,dx02); |
1063 | ty = _mm_mul_ps(fscal,dy02); |
1064 | tz = _mm_mul_ps(fscal,dz02); |
1065 | |
1066 | /* Update vectorial force */ |
1067 | fix0 = _mm_add_ps(fix0,tx); |
1068 | fiy0 = _mm_add_ps(fiy0,ty); |
1069 | fiz0 = _mm_add_ps(fiz0,tz); |
1070 | |
1071 | fjx2 = _mm_add_ps(fjx2,tx); |
1072 | fjy2 = _mm_add_ps(fjy2,ty); |
1073 | fjz2 = _mm_add_ps(fjz2,tz); |
1074 | |
1075 | } |
1076 | |
1077 | /************************** |
1078 | * CALCULATE INTERACTIONS * |
1079 | **************************/ |
1080 | |
1081 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1082 | { |
1083 | |
1084 | r10 = _mm_mul_ps(rsq10,rinv10); |
1085 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1086 | |
1087 | /* EWALD ELECTROSTATICS */ |
1088 | |
1089 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1090 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1091 | ewitab = _mm_cvttps_epi32(ewrt); |
1092 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1093 | ewitab = _mm_slli_epi32(ewitab,2); |
1094 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1095 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1096 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1097 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1098 | _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); |
1099 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1100 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1101 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
1102 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1103 | |
1104 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1105 | |
1106 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1107 | velec = _mm_and_ps(velec,cutoff_mask); |
1108 | velec = _mm_andnot_ps(dummy_mask,velec); |
1109 | velecsum = _mm_add_ps(velecsum,velec); |
1110 | |
1111 | fscal = felec; |
1112 | |
1113 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1114 | |
1115 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1116 | |
1117 | /* Calculate temporary vectorial force */ |
1118 | tx = _mm_mul_ps(fscal,dx10); |
1119 | ty = _mm_mul_ps(fscal,dy10); |
1120 | tz = _mm_mul_ps(fscal,dz10); |
1121 | |
1122 | /* Update vectorial force */ |
1123 | fix1 = _mm_add_ps(fix1,tx); |
1124 | fiy1 = _mm_add_ps(fiy1,ty); |
1125 | fiz1 = _mm_add_ps(fiz1,tz); |
1126 | |
1127 | fjx0 = _mm_add_ps(fjx0,tx); |
1128 | fjy0 = _mm_add_ps(fjy0,ty); |
1129 | fjz0 = _mm_add_ps(fjz0,tz); |
1130 | |
1131 | } |
1132 | |
1133 | /************************** |
1134 | * CALCULATE INTERACTIONS * |
1135 | **************************/ |
1136 | |
1137 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1138 | { |
1139 | |
1140 | r11 = _mm_mul_ps(rsq11,rinv11); |
1141 | r11 = _mm_andnot_ps(dummy_mask,r11); |
1142 | |
1143 | /* EWALD ELECTROSTATICS */ |
1144 | |
1145 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1146 | ewrt = _mm_mul_ps(r11,ewtabscale); |
1147 | ewitab = _mm_cvttps_epi32(ewrt); |
1148 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1149 | ewitab = _mm_slli_epi32(ewitab,2); |
1150 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1151 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1152 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1153 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1154 | _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); |
1155 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1156 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1157 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec)); |
1158 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
1159 | |
1160 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1161 | |
1162 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1163 | velec = _mm_and_ps(velec,cutoff_mask); |
1164 | velec = _mm_andnot_ps(dummy_mask,velec); |
1165 | velecsum = _mm_add_ps(velecsum,velec); |
1166 | |
1167 | fscal = felec; |
1168 | |
1169 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1170 | |
1171 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1172 | |
1173 | /* Calculate temporary vectorial force */ |
1174 | tx = _mm_mul_ps(fscal,dx11); |
1175 | ty = _mm_mul_ps(fscal,dy11); |
1176 | tz = _mm_mul_ps(fscal,dz11); |
1177 | |
1178 | /* Update vectorial force */ |
1179 | fix1 = _mm_add_ps(fix1,tx); |
1180 | fiy1 = _mm_add_ps(fiy1,ty); |
1181 | fiz1 = _mm_add_ps(fiz1,tz); |
1182 | |
1183 | fjx1 = _mm_add_ps(fjx1,tx); |
1184 | fjy1 = _mm_add_ps(fjy1,ty); |
1185 | fjz1 = _mm_add_ps(fjz1,tz); |
1186 | |
1187 | } |
1188 | |
1189 | /************************** |
1190 | * CALCULATE INTERACTIONS * |
1191 | **************************/ |
1192 | |
1193 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1194 | { |
1195 | |
1196 | r12 = _mm_mul_ps(rsq12,rinv12); |
1197 | r12 = _mm_andnot_ps(dummy_mask,r12); |
1198 | |
1199 | /* EWALD ELECTROSTATICS */ |
1200 | |
1201 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1202 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1203 | ewitab = _mm_cvttps_epi32(ewrt); |
1204 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1205 | ewitab = _mm_slli_epi32(ewitab,2); |
1206 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1207 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1208 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1209 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1210 | _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); |
1211 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1212 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1213 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec)); |
1214 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1215 | |
1216 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1217 | |
1218 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1219 | velec = _mm_and_ps(velec,cutoff_mask); |
1220 | velec = _mm_andnot_ps(dummy_mask,velec); |
1221 | velecsum = _mm_add_ps(velecsum,velec); |
1222 | |
1223 | fscal = felec; |
1224 | |
1225 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1226 | |
1227 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1228 | |
1229 | /* Calculate temporary vectorial force */ |
1230 | tx = _mm_mul_ps(fscal,dx12); |
1231 | ty = _mm_mul_ps(fscal,dy12); |
1232 | tz = _mm_mul_ps(fscal,dz12); |
1233 | |
1234 | /* Update vectorial force */ |
1235 | fix1 = _mm_add_ps(fix1,tx); |
1236 | fiy1 = _mm_add_ps(fiy1,ty); |
1237 | fiz1 = _mm_add_ps(fiz1,tz); |
1238 | |
1239 | fjx2 = _mm_add_ps(fjx2,tx); |
1240 | fjy2 = _mm_add_ps(fjy2,ty); |
1241 | fjz2 = _mm_add_ps(fjz2,tz); |
1242 | |
1243 | } |
1244 | |
1245 | /************************** |
1246 | * CALCULATE INTERACTIONS * |
1247 | **************************/ |
1248 | |
1249 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1250 | { |
1251 | |
1252 | r20 = _mm_mul_ps(rsq20,rinv20); |
1253 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1254 | |
1255 | /* EWALD ELECTROSTATICS */ |
1256 | |
1257 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1258 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1259 | ewitab = _mm_cvttps_epi32(ewrt); |
1260 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1261 | ewitab = _mm_slli_epi32(ewitab,2); |
1262 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1263 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1264 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1265 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1266 | _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); |
1267 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1268 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1269 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
1270 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1271 | |
1272 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1273 | |
1274 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1275 | velec = _mm_and_ps(velec,cutoff_mask); |
1276 | velec = _mm_andnot_ps(dummy_mask,velec); |
1277 | velecsum = _mm_add_ps(velecsum,velec); |
1278 | |
1279 | fscal = felec; |
1280 | |
1281 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1282 | |
1283 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1284 | |
1285 | /* Calculate temporary vectorial force */ |
1286 | tx = _mm_mul_ps(fscal,dx20); |
1287 | ty = _mm_mul_ps(fscal,dy20); |
1288 | tz = _mm_mul_ps(fscal,dz20); |
1289 | |
1290 | /* Update vectorial force */ |
1291 | fix2 = _mm_add_ps(fix2,tx); |
1292 | fiy2 = _mm_add_ps(fiy2,ty); |
1293 | fiz2 = _mm_add_ps(fiz2,tz); |
1294 | |
1295 | fjx0 = _mm_add_ps(fjx0,tx); |
1296 | fjy0 = _mm_add_ps(fjy0,ty); |
1297 | fjz0 = _mm_add_ps(fjz0,tz); |
1298 | |
1299 | } |
1300 | |
1301 | /************************** |
1302 | * CALCULATE INTERACTIONS * |
1303 | **************************/ |
1304 | |
1305 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1306 | { |
1307 | |
1308 | r21 = _mm_mul_ps(rsq21,rinv21); |
1309 | r21 = _mm_andnot_ps(dummy_mask,r21); |
1310 | |
1311 | /* EWALD ELECTROSTATICS */ |
1312 | |
1313 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1314 | ewrt = _mm_mul_ps(r21,ewtabscale); |
1315 | ewitab = _mm_cvttps_epi32(ewrt); |
1316 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1317 | ewitab = _mm_slli_epi32(ewitab,2); |
1318 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1319 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1320 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1321 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1322 | _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); |
1323 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1324 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1325 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec)); |
1326 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
1327 | |
1328 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1329 | |
1330 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1331 | velec = _mm_and_ps(velec,cutoff_mask); |
1332 | velec = _mm_andnot_ps(dummy_mask,velec); |
1333 | velecsum = _mm_add_ps(velecsum,velec); |
1334 | |
1335 | fscal = felec; |
1336 | |
1337 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1338 | |
1339 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1340 | |
1341 | /* Calculate temporary vectorial force */ |
1342 | tx = _mm_mul_ps(fscal,dx21); |
1343 | ty = _mm_mul_ps(fscal,dy21); |
1344 | tz = _mm_mul_ps(fscal,dz21); |
1345 | |
1346 | /* Update vectorial force */ |
1347 | fix2 = _mm_add_ps(fix2,tx); |
1348 | fiy2 = _mm_add_ps(fiy2,ty); |
1349 | fiz2 = _mm_add_ps(fiz2,tz); |
1350 | |
1351 | fjx1 = _mm_add_ps(fjx1,tx); |
1352 | fjy1 = _mm_add_ps(fjy1,ty); |
1353 | fjz1 = _mm_add_ps(fjz1,tz); |
1354 | |
1355 | } |
1356 | |
1357 | /************************** |
1358 | * CALCULATE INTERACTIONS * |
1359 | **************************/ |
1360 | |
1361 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1362 | { |
1363 | |
1364 | r22 = _mm_mul_ps(rsq22,rinv22); |
1365 | r22 = _mm_andnot_ps(dummy_mask,r22); |
1366 | |
1367 | /* EWALD ELECTROSTATICS */ |
1368 | |
1369 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1370 | ewrt = _mm_mul_ps(r22,ewtabscale); |
1371 | ewitab = _mm_cvttps_epi32(ewrt); |
1372 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1373 | ewitab = _mm_slli_epi32(ewitab,2); |
1374 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1375 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1376 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1377 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1378 | _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); |
1379 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1380 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1381 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec)); |
1382 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
1383 | |
1384 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1385 | |
1386 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1387 | velec = _mm_and_ps(velec,cutoff_mask); |
1388 | velec = _mm_andnot_ps(dummy_mask,velec); |
1389 | velecsum = _mm_add_ps(velecsum,velec); |
1390 | |
1391 | fscal = felec; |
1392 | |
1393 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1394 | |
1395 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1396 | |
1397 | /* Calculate temporary vectorial force */ |
1398 | tx = _mm_mul_ps(fscal,dx22); |
1399 | ty = _mm_mul_ps(fscal,dy22); |
1400 | tz = _mm_mul_ps(fscal,dz22); |
1401 | |
1402 | /* Update vectorial force */ |
1403 | fix2 = _mm_add_ps(fix2,tx); |
1404 | fiy2 = _mm_add_ps(fiy2,ty); |
1405 | fiz2 = _mm_add_ps(fiz2,tz); |
1406 | |
1407 | fjx2 = _mm_add_ps(fjx2,tx); |
1408 | fjy2 = _mm_add_ps(fjy2,ty); |
1409 | fjz2 = _mm_add_ps(fjz2,tz); |
1410 | |
1411 | } |
1412 | |
1413 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1414 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1415 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1416 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1417 | |
1418 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1419 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1420 | |
1421 | /* Inner loop uses 441 flops */ |
1422 | } |
1423 | |
1424 | /* End of innermost loop */ |
1425 | |
1426 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1427 | f+i_coord_offset,fshift+i_shift_offset); |
1428 | |
1429 | ggid = gid[iidx]; |
1430 | /* Update potential energies */ |
1431 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1432 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1433 | |
1434 | /* Increment number of inner iterations */ |
1435 | inneriter += j_index_end - j_index_start; |
1436 | |
1437 | /* Outer loop uses 20 flops */ |
1438 | } |
1439 | |
1440 | /* Increment number of outer iterations */ |
1441 | outeriter += nri; |
1442 | |
1443 | /* Update outer/inner flops */ |
1444 | |
1445 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*441)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*20 + inneriter*441; |
1446 | } |
1447 | /* |
1448 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_sse4_1_single |
1449 | * Electrostatics interaction: Ewald |
1450 | * VdW interaction: LennardJones |
1451 | * Geometry: Water3-Water3 |
1452 | * Calculate force/pot: Force |
1453 | */ |
1454 | void |
1455 | nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_sse4_1_single |
1456 | (t_nblist * gmx_restrict nlist, |
1457 | rvec * gmx_restrict xx, |
1458 | rvec * gmx_restrict ff, |
1459 | t_forcerec * gmx_restrict fr, |
1460 | t_mdatoms * gmx_restrict mdatoms, |
1461 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1462 | t_nrnb * gmx_restrict nrnb) |
1463 | { |
1464 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1465 | * just 0 for non-waters. |
1466 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1467 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1468 | */ |
1469 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1470 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1471 | int jnrA,jnrB,jnrC,jnrD; |
1472 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1473 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1474 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1475 | real rcutoff_scalar; |
1476 | real *shiftvec,*fshift,*x,*f; |
1477 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1478 | real scratch[4*DIM3]; |
1479 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1480 | int vdwioffset0; |
1481 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1482 | int vdwioffset1; |
1483 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1484 | int vdwioffset2; |
1485 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1486 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1487 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1488 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1489 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1490 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1491 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1492 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1493 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
1494 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
1495 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
1496 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1497 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1498 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
1499 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1500 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1501 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1502 | real *charge; |
1503 | int nvdwtype; |
1504 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1505 | int *vdwtype; |
1506 | real *vdwparam; |
1507 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1508 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1509 | __m128i ewitab; |
1510 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
1511 | real *ewtab; |
1512 | __m128 dummy_mask,cutoff_mask; |
1513 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1514 | __m128 one = _mm_set1_ps(1.0); |
1515 | __m128 two = _mm_set1_ps(2.0); |
1516 | x = xx[0]; |
1517 | f = ff[0]; |
1518 | |
1519 | nri = nlist->nri; |
1520 | iinr = nlist->iinr; |
1521 | jindex = nlist->jindex; |
1522 | jjnr = nlist->jjnr; |
1523 | shiftidx = nlist->shift; |
1524 | gid = nlist->gid; |
1525 | shiftvec = fr->shift_vec[0]; |
1526 | fshift = fr->fshift[0]; |
1527 | facel = _mm_set1_ps(fr->epsfac); |
1528 | charge = mdatoms->chargeA; |
1529 | nvdwtype = fr->ntype; |
1530 | vdwparam = fr->nbfp; |
1531 | vdwtype = mdatoms->typeA; |
1532 | |
1533 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
1534 | ewtab = fr->ic->tabq_coul_F; |
1535 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
1536 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
1537 | |
1538 | /* Setup water-specific parameters */ |
1539 | inr = nlist->iinr[0]; |
1540 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
1541 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1542 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1543 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1544 | |
1545 | jq0 = _mm_set1_ps(charge[inr+0]); |
1546 | jq1 = _mm_set1_ps(charge[inr+1]); |
1547 | jq2 = _mm_set1_ps(charge[inr+2]); |
1548 | vdwjidx0A = 2*vdwtype[inr+0]; |
1549 | qq00 = _mm_mul_ps(iq0,jq0); |
1550 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1551 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1552 | qq01 = _mm_mul_ps(iq0,jq1); |
1553 | qq02 = _mm_mul_ps(iq0,jq2); |
1554 | qq10 = _mm_mul_ps(iq1,jq0); |
1555 | qq11 = _mm_mul_ps(iq1,jq1); |
1556 | qq12 = _mm_mul_ps(iq1,jq2); |
1557 | qq20 = _mm_mul_ps(iq2,jq0); |
1558 | qq21 = _mm_mul_ps(iq2,jq1); |
1559 | qq22 = _mm_mul_ps(iq2,jq2); |
1560 | |
1561 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
1562 | rcutoff_scalar = fr->rcoulomb; |
1563 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
1564 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
1565 | |
1566 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
1567 | rvdw = _mm_set1_ps(fr->rvdw); |
1568 | |
1569 | /* Avoid stupid compiler warnings */ |
1570 | jnrA = jnrB = jnrC = jnrD = 0; |
Value stored to 'jnrA' is never read | |
1571 | j_coord_offsetA = 0; |
1572 | j_coord_offsetB = 0; |
1573 | j_coord_offsetC = 0; |
1574 | j_coord_offsetD = 0; |
1575 | |
1576 | outeriter = 0; |
1577 | inneriter = 0; |
1578 | |
1579 | for(iidx=0;iidx<4*DIM3;iidx++) |
1580 | { |
1581 | scratch[iidx] = 0.0; |
1582 | } |
1583 | |
1584 | /* Start outer loop over neighborlists */ |
1585 | for(iidx=0; iidx<nri; iidx++) |
1586 | { |
1587 | /* Load shift vector for this list */ |
1588 | i_shift_offset = DIM3*shiftidx[iidx]; |
1589 | |
1590 | /* Load limits for loop over neighbors */ |
1591 | j_index_start = jindex[iidx]; |
1592 | j_index_end = jindex[iidx+1]; |
1593 | |
1594 | /* Get outer coordinate index */ |
1595 | inr = iinr[iidx]; |
1596 | i_coord_offset = DIM3*inr; |
1597 | |
1598 | /* Load i particle coords and add shift vector */ |
1599 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1600 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
1601 | |
1602 | fix0 = _mm_setzero_ps(); |
1603 | fiy0 = _mm_setzero_ps(); |
1604 | fiz0 = _mm_setzero_ps(); |
1605 | fix1 = _mm_setzero_ps(); |
1606 | fiy1 = _mm_setzero_ps(); |
1607 | fiz1 = _mm_setzero_ps(); |
1608 | fix2 = _mm_setzero_ps(); |
1609 | fiy2 = _mm_setzero_ps(); |
1610 | fiz2 = _mm_setzero_ps(); |
1611 | |
1612 | /* Start inner kernel loop */ |
1613 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1614 | { |
1615 | |
1616 | /* Get j neighbor index, and coordinate index */ |
1617 | jnrA = jjnr[jidx]; |
1618 | jnrB = jjnr[jidx+1]; |
1619 | jnrC = jjnr[jidx+2]; |
1620 | jnrD = jjnr[jidx+3]; |
1621 | j_coord_offsetA = DIM3*jnrA; |
1622 | j_coord_offsetB = DIM3*jnrB; |
1623 | j_coord_offsetC = DIM3*jnrC; |
1624 | j_coord_offsetD = DIM3*jnrD; |
1625 | |
1626 | /* load j atom coordinates */ |
1627 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1628 | x+j_coord_offsetC,x+j_coord_offsetD, |
1629 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1630 | |
1631 | /* Calculate displacement vector */ |
1632 | dx00 = _mm_sub_ps(ix0,jx0); |
1633 | dy00 = _mm_sub_ps(iy0,jy0); |
1634 | dz00 = _mm_sub_ps(iz0,jz0); |
1635 | dx01 = _mm_sub_ps(ix0,jx1); |
1636 | dy01 = _mm_sub_ps(iy0,jy1); |
1637 | dz01 = _mm_sub_ps(iz0,jz1); |
1638 | dx02 = _mm_sub_ps(ix0,jx2); |
1639 | dy02 = _mm_sub_ps(iy0,jy2); |
1640 | dz02 = _mm_sub_ps(iz0,jz2); |
1641 | dx10 = _mm_sub_ps(ix1,jx0); |
1642 | dy10 = _mm_sub_ps(iy1,jy0); |
1643 | dz10 = _mm_sub_ps(iz1,jz0); |
1644 | dx11 = _mm_sub_ps(ix1,jx1); |
1645 | dy11 = _mm_sub_ps(iy1,jy1); |
1646 | dz11 = _mm_sub_ps(iz1,jz1); |
1647 | dx12 = _mm_sub_ps(ix1,jx2); |
1648 | dy12 = _mm_sub_ps(iy1,jy2); |
1649 | dz12 = _mm_sub_ps(iz1,jz2); |
1650 | dx20 = _mm_sub_ps(ix2,jx0); |
1651 | dy20 = _mm_sub_ps(iy2,jy0); |
1652 | dz20 = _mm_sub_ps(iz2,jz0); |
1653 | dx21 = _mm_sub_ps(ix2,jx1); |
1654 | dy21 = _mm_sub_ps(iy2,jy1); |
1655 | dz21 = _mm_sub_ps(iz2,jz1); |
1656 | dx22 = _mm_sub_ps(ix2,jx2); |
1657 | dy22 = _mm_sub_ps(iy2,jy2); |
1658 | dz22 = _mm_sub_ps(iz2,jz2); |
1659 | |
1660 | /* Calculate squared distance and things based on it */ |
1661 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1662 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1663 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1664 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1665 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1666 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1667 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1668 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1669 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1670 | |
1671 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1672 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1673 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1674 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1675 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1676 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1677 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1678 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1679 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1680 | |
1681 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1682 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1683 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1684 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1685 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1686 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1687 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1688 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1689 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1690 | |
1691 | fjx0 = _mm_setzero_ps(); |
1692 | fjy0 = _mm_setzero_ps(); |
1693 | fjz0 = _mm_setzero_ps(); |
1694 | fjx1 = _mm_setzero_ps(); |
1695 | fjy1 = _mm_setzero_ps(); |
1696 | fjz1 = _mm_setzero_ps(); |
1697 | fjx2 = _mm_setzero_ps(); |
1698 | fjy2 = _mm_setzero_ps(); |
1699 | fjz2 = _mm_setzero_ps(); |
1700 | |
1701 | /************************** |
1702 | * CALCULATE INTERACTIONS * |
1703 | **************************/ |
1704 | |
1705 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1706 | { |
1707 | |
1708 | r00 = _mm_mul_ps(rsq00,rinv00); |
1709 | |
1710 | /* EWALD ELECTROSTATICS */ |
1711 | |
1712 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1713 | ewrt = _mm_mul_ps(r00,ewtabscale); |
1714 | ewitab = _mm_cvttps_epi32(ewrt); |
1715 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1716 | 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];})), |
1717 | 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];})), |
1718 | &ewtabF,&ewtabFn); |
1719 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1720 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
1721 | |
1722 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1723 | |
1724 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1725 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1726 | |
1727 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1728 | |
1729 | fscal = _mm_add_ps(felec,fvdw); |
1730 | |
1731 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1732 | |
1733 | /* Calculate temporary vectorial force */ |
1734 | tx = _mm_mul_ps(fscal,dx00); |
1735 | ty = _mm_mul_ps(fscal,dy00); |
1736 | tz = _mm_mul_ps(fscal,dz00); |
1737 | |
1738 | /* Update vectorial force */ |
1739 | fix0 = _mm_add_ps(fix0,tx); |
1740 | fiy0 = _mm_add_ps(fiy0,ty); |
1741 | fiz0 = _mm_add_ps(fiz0,tz); |
1742 | |
1743 | fjx0 = _mm_add_ps(fjx0,tx); |
1744 | fjy0 = _mm_add_ps(fjy0,ty); |
1745 | fjz0 = _mm_add_ps(fjz0,tz); |
1746 | |
1747 | } |
1748 | |
1749 | /************************** |
1750 | * CALCULATE INTERACTIONS * |
1751 | **************************/ |
1752 | |
1753 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
1754 | { |
1755 | |
1756 | r01 = _mm_mul_ps(rsq01,rinv01); |
1757 | |
1758 | /* EWALD ELECTROSTATICS */ |
1759 | |
1760 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1761 | ewrt = _mm_mul_ps(r01,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(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
1769 | |
1770 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
1771 | |
1772 | fscal = felec; |
1773 | |
1774 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1775 | |
1776 | /* Calculate temporary vectorial force */ |
1777 | tx = _mm_mul_ps(fscal,dx01); |
1778 | ty = _mm_mul_ps(fscal,dy01); |
1779 | tz = _mm_mul_ps(fscal,dz01); |
1780 | |
1781 | /* Update vectorial force */ |
1782 | fix0 = _mm_add_ps(fix0,tx); |
1783 | fiy0 = _mm_add_ps(fiy0,ty); |
1784 | fiz0 = _mm_add_ps(fiz0,tz); |
1785 | |
1786 | fjx1 = _mm_add_ps(fjx1,tx); |
1787 | fjy1 = _mm_add_ps(fjy1,ty); |
1788 | fjz1 = _mm_add_ps(fjz1,tz); |
1789 | |
1790 | } |
1791 | |
1792 | /************************** |
1793 | * CALCULATE INTERACTIONS * |
1794 | **************************/ |
1795 | |
1796 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
1797 | { |
1798 | |
1799 | r02 = _mm_mul_ps(rsq02,rinv02); |
1800 | |
1801 | /* EWALD ELECTROSTATICS */ |
1802 | |
1803 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1804 | ewrt = _mm_mul_ps(r02,ewtabscale); |
1805 | ewitab = _mm_cvttps_epi32(ewrt); |
1806 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1807 | 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];})), |
1808 | 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];})), |
1809 | &ewtabF,&ewtabFn); |
1810 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1811 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
1812 | |
1813 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
1814 | |
1815 | fscal = felec; |
1816 | |
1817 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1818 | |
1819 | /* Calculate temporary vectorial force */ |
1820 | tx = _mm_mul_ps(fscal,dx02); |
1821 | ty = _mm_mul_ps(fscal,dy02); |
1822 | tz = _mm_mul_ps(fscal,dz02); |
1823 | |
1824 | /* Update vectorial force */ |
1825 | fix0 = _mm_add_ps(fix0,tx); |
1826 | fiy0 = _mm_add_ps(fiy0,ty); |
1827 | fiz0 = _mm_add_ps(fiz0,tz); |
1828 | |
1829 | fjx2 = _mm_add_ps(fjx2,tx); |
1830 | fjy2 = _mm_add_ps(fjy2,ty); |
1831 | fjz2 = _mm_add_ps(fjz2,tz); |
1832 | |
1833 | } |
1834 | |
1835 | /************************** |
1836 | * CALCULATE INTERACTIONS * |
1837 | **************************/ |
1838 | |
1839 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1840 | { |
1841 | |
1842 | r10 = _mm_mul_ps(rsq10,rinv10); |
1843 | |
1844 | /* EWALD ELECTROSTATICS */ |
1845 | |
1846 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1847 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1848 | ewitab = _mm_cvttps_epi32(ewrt); |
1849 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1850 | 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];})), |
1851 | 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];})), |
1852 | &ewtabF,&ewtabFn); |
1853 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1854 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1855 | |
1856 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1857 | |
1858 | fscal = felec; |
1859 | |
1860 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1861 | |
1862 | /* Calculate temporary vectorial force */ |
1863 | tx = _mm_mul_ps(fscal,dx10); |
1864 | ty = _mm_mul_ps(fscal,dy10); |
1865 | tz = _mm_mul_ps(fscal,dz10); |
1866 | |
1867 | /* Update vectorial force */ |
1868 | fix1 = _mm_add_ps(fix1,tx); |
1869 | fiy1 = _mm_add_ps(fiy1,ty); |
1870 | fiz1 = _mm_add_ps(fiz1,tz); |
1871 | |
1872 | fjx0 = _mm_add_ps(fjx0,tx); |
1873 | fjy0 = _mm_add_ps(fjy0,ty); |
1874 | fjz0 = _mm_add_ps(fjz0,tz); |
1875 | |
1876 | } |
1877 | |
1878 | /************************** |
1879 | * CALCULATE INTERACTIONS * |
1880 | **************************/ |
1881 | |
1882 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1883 | { |
1884 | |
1885 | r11 = _mm_mul_ps(rsq11,rinv11); |
1886 | |
1887 | /* EWALD ELECTROSTATICS */ |
1888 | |
1889 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1890 | ewrt = _mm_mul_ps(r11,ewtabscale); |
1891 | ewitab = _mm_cvttps_epi32(ewrt); |
1892 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1893 | 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];})), |
1894 | 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];})), |
1895 | &ewtabF,&ewtabFn); |
1896 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1897 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
1898 | |
1899 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1900 | |
1901 | fscal = felec; |
1902 | |
1903 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1904 | |
1905 | /* Calculate temporary vectorial force */ |
1906 | tx = _mm_mul_ps(fscal,dx11); |
1907 | ty = _mm_mul_ps(fscal,dy11); |
1908 | tz = _mm_mul_ps(fscal,dz11); |
1909 | |
1910 | /* Update vectorial force */ |
1911 | fix1 = _mm_add_ps(fix1,tx); |
1912 | fiy1 = _mm_add_ps(fiy1,ty); |
1913 | fiz1 = _mm_add_ps(fiz1,tz); |
1914 | |
1915 | fjx1 = _mm_add_ps(fjx1,tx); |
1916 | fjy1 = _mm_add_ps(fjy1,ty); |
1917 | fjz1 = _mm_add_ps(fjz1,tz); |
1918 | |
1919 | } |
1920 | |
1921 | /************************** |
1922 | * CALCULATE INTERACTIONS * |
1923 | **************************/ |
1924 | |
1925 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1926 | { |
1927 | |
1928 | r12 = _mm_mul_ps(rsq12,rinv12); |
1929 | |
1930 | /* EWALD ELECTROSTATICS */ |
1931 | |
1932 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1933 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1934 | ewitab = _mm_cvttps_epi32(ewrt); |
1935 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1936 | 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];})), |
1937 | 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];})), |
1938 | &ewtabF,&ewtabFn); |
1939 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1940 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1941 | |
1942 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1943 | |
1944 | fscal = felec; |
1945 | |
1946 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1947 | |
1948 | /* Calculate temporary vectorial force */ |
1949 | tx = _mm_mul_ps(fscal,dx12); |
1950 | ty = _mm_mul_ps(fscal,dy12); |
1951 | tz = _mm_mul_ps(fscal,dz12); |
1952 | |
1953 | /* Update vectorial force */ |
1954 | fix1 = _mm_add_ps(fix1,tx); |
1955 | fiy1 = _mm_add_ps(fiy1,ty); |
1956 | fiz1 = _mm_add_ps(fiz1,tz); |
1957 | |
1958 | fjx2 = _mm_add_ps(fjx2,tx); |
1959 | fjy2 = _mm_add_ps(fjy2,ty); |
1960 | fjz2 = _mm_add_ps(fjz2,tz); |
1961 | |
1962 | } |
1963 | |
1964 | /************************** |
1965 | * CALCULATE INTERACTIONS * |
1966 | **************************/ |
1967 | |
1968 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1969 | { |
1970 | |
1971 | r20 = _mm_mul_ps(rsq20,rinv20); |
1972 | |
1973 | /* EWALD ELECTROSTATICS */ |
1974 | |
1975 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1976 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1977 | ewitab = _mm_cvttps_epi32(ewrt); |
1978 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1979 | 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];})), |
1980 | 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];})), |
1981 | &ewtabF,&ewtabFn); |
1982 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1983 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1984 | |
1985 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1986 | |
1987 | fscal = felec; |
1988 | |
1989 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1990 | |
1991 | /* Calculate temporary vectorial force */ |
1992 | tx = _mm_mul_ps(fscal,dx20); |
1993 | ty = _mm_mul_ps(fscal,dy20); |
1994 | tz = _mm_mul_ps(fscal,dz20); |
1995 | |
1996 | /* Update vectorial force */ |
1997 | fix2 = _mm_add_ps(fix2,tx); |
1998 | fiy2 = _mm_add_ps(fiy2,ty); |
1999 | fiz2 = _mm_add_ps(fiz2,tz); |
2000 | |
2001 | fjx0 = _mm_add_ps(fjx0,tx); |
2002 | fjy0 = _mm_add_ps(fjy0,ty); |
2003 | fjz0 = _mm_add_ps(fjz0,tz); |
2004 | |
2005 | } |
2006 | |
2007 | /************************** |
2008 | * CALCULATE INTERACTIONS * |
2009 | **************************/ |
2010 | |
2011 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
2012 | { |
2013 | |
2014 | r21 = _mm_mul_ps(rsq21,rinv21); |
2015 | |
2016 | /* EWALD ELECTROSTATICS */ |
2017 | |
2018 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2019 | ewrt = _mm_mul_ps(r21,ewtabscale); |
2020 | ewitab = _mm_cvttps_epi32(ewrt); |
2021 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2022 | 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];})), |
2023 | 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];})), |
2024 | &ewtabF,&ewtabFn); |
2025 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2026 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
2027 | |
2028 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
2029 | |
2030 | fscal = felec; |
2031 | |
2032 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2033 | |
2034 | /* Calculate temporary vectorial force */ |
2035 | tx = _mm_mul_ps(fscal,dx21); |
2036 | ty = _mm_mul_ps(fscal,dy21); |
2037 | tz = _mm_mul_ps(fscal,dz21); |
2038 | |
2039 | /* Update vectorial force */ |
2040 | fix2 = _mm_add_ps(fix2,tx); |
2041 | fiy2 = _mm_add_ps(fiy2,ty); |
2042 | fiz2 = _mm_add_ps(fiz2,tz); |
2043 | |
2044 | fjx1 = _mm_add_ps(fjx1,tx); |
2045 | fjy1 = _mm_add_ps(fjy1,ty); |
2046 | fjz1 = _mm_add_ps(fjz1,tz); |
2047 | |
2048 | } |
2049 | |
2050 | /************************** |
2051 | * CALCULATE INTERACTIONS * |
2052 | **************************/ |
2053 | |
2054 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2055 | { |
2056 | |
2057 | r22 = _mm_mul_ps(rsq22,rinv22); |
2058 | |
2059 | /* EWALD ELECTROSTATICS */ |
2060 | |
2061 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2062 | ewrt = _mm_mul_ps(r22,ewtabscale); |
2063 | ewitab = _mm_cvttps_epi32(ewrt); |
2064 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2065 | 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];})), |
2066 | 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];})), |
2067 | &ewtabF,&ewtabFn); |
2068 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2069 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
2070 | |
2071 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2072 | |
2073 | fscal = felec; |
2074 | |
2075 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2076 | |
2077 | /* Calculate temporary vectorial force */ |
2078 | tx = _mm_mul_ps(fscal,dx22); |
2079 | ty = _mm_mul_ps(fscal,dy22); |
2080 | tz = _mm_mul_ps(fscal,dz22); |
2081 | |
2082 | /* Update vectorial force */ |
2083 | fix2 = _mm_add_ps(fix2,tx); |
2084 | fiy2 = _mm_add_ps(fiy2,ty); |
2085 | fiz2 = _mm_add_ps(fiz2,tz); |
2086 | |
2087 | fjx2 = _mm_add_ps(fjx2,tx); |
2088 | fjy2 = _mm_add_ps(fjy2,ty); |
2089 | fjz2 = _mm_add_ps(fjz2,tz); |
2090 | |
2091 | } |
2092 | |
2093 | fjptrA = f+j_coord_offsetA; |
2094 | fjptrB = f+j_coord_offsetB; |
2095 | fjptrC = f+j_coord_offsetC; |
2096 | fjptrD = f+j_coord_offsetD; |
2097 | |
2098 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2099 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
2100 | |
2101 | /* Inner loop uses 358 flops */ |
2102 | } |
2103 | |
2104 | if(jidx<j_index_end) |
2105 | { |
2106 | |
2107 | /* Get j neighbor index, and coordinate index */ |
2108 | jnrlistA = jjnr[jidx]; |
2109 | jnrlistB = jjnr[jidx+1]; |
2110 | jnrlistC = jjnr[jidx+2]; |
2111 | jnrlistD = jjnr[jidx+3]; |
2112 | /* Sign of each element will be negative for non-real atoms. |
2113 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
2114 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
2115 | */ |
2116 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
2117 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
2118 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
2119 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
2120 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
2121 | j_coord_offsetA = DIM3*jnrA; |
2122 | j_coord_offsetB = DIM3*jnrB; |
2123 | j_coord_offsetC = DIM3*jnrC; |
2124 | j_coord_offsetD = DIM3*jnrD; |
2125 | |
2126 | /* load j atom coordinates */ |
2127 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
2128 | x+j_coord_offsetC,x+j_coord_offsetD, |
2129 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
2130 | |
2131 | /* Calculate displacement vector */ |
2132 | dx00 = _mm_sub_ps(ix0,jx0); |
2133 | dy00 = _mm_sub_ps(iy0,jy0); |
2134 | dz00 = _mm_sub_ps(iz0,jz0); |
2135 | dx01 = _mm_sub_ps(ix0,jx1); |
2136 | dy01 = _mm_sub_ps(iy0,jy1); |
2137 | dz01 = _mm_sub_ps(iz0,jz1); |
2138 | dx02 = _mm_sub_ps(ix0,jx2); |
2139 | dy02 = _mm_sub_ps(iy0,jy2); |
2140 | dz02 = _mm_sub_ps(iz0,jz2); |
2141 | dx10 = _mm_sub_ps(ix1,jx0); |
2142 | dy10 = _mm_sub_ps(iy1,jy0); |
2143 | dz10 = _mm_sub_ps(iz1,jz0); |
2144 | dx11 = _mm_sub_ps(ix1,jx1); |
2145 | dy11 = _mm_sub_ps(iy1,jy1); |
2146 | dz11 = _mm_sub_ps(iz1,jz1); |
2147 | dx12 = _mm_sub_ps(ix1,jx2); |
2148 | dy12 = _mm_sub_ps(iy1,jy2); |
2149 | dz12 = _mm_sub_ps(iz1,jz2); |
2150 | dx20 = _mm_sub_ps(ix2,jx0); |
2151 | dy20 = _mm_sub_ps(iy2,jy0); |
2152 | dz20 = _mm_sub_ps(iz2,jz0); |
2153 | dx21 = _mm_sub_ps(ix2,jx1); |
2154 | dy21 = _mm_sub_ps(iy2,jy1); |
2155 | dz21 = _mm_sub_ps(iz2,jz1); |
2156 | dx22 = _mm_sub_ps(ix2,jx2); |
2157 | dy22 = _mm_sub_ps(iy2,jy2); |
2158 | dz22 = _mm_sub_ps(iz2,jz2); |
2159 | |
2160 | /* Calculate squared distance and things based on it */ |
2161 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
2162 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
2163 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
2164 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
2165 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
2166 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
2167 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
2168 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
2169 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
2170 | |
2171 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
2172 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
2173 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
2174 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
2175 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
2176 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
2177 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
2178 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
2179 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
2180 | |
2181 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
2182 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
2183 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
2184 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
2185 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
2186 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
2187 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
2188 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
2189 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
2190 | |
2191 | fjx0 = _mm_setzero_ps(); |
2192 | fjy0 = _mm_setzero_ps(); |
2193 | fjz0 = _mm_setzero_ps(); |
2194 | fjx1 = _mm_setzero_ps(); |
2195 | fjy1 = _mm_setzero_ps(); |
2196 | fjz1 = _mm_setzero_ps(); |
2197 | fjx2 = _mm_setzero_ps(); |
2198 | fjy2 = _mm_setzero_ps(); |
2199 | fjz2 = _mm_setzero_ps(); |
2200 | |
2201 | /************************** |
2202 | * CALCULATE INTERACTIONS * |
2203 | **************************/ |
2204 | |
2205 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
2206 | { |
2207 | |
2208 | r00 = _mm_mul_ps(rsq00,rinv00); |
2209 | r00 = _mm_andnot_ps(dummy_mask,r00); |
2210 | |
2211 | /* EWALD ELECTROSTATICS */ |
2212 | |
2213 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2214 | ewrt = _mm_mul_ps(r00,ewtabscale); |
2215 | ewitab = _mm_cvttps_epi32(ewrt); |
2216 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2217 | 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];})), |
2218 | 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];})), |
2219 | &ewtabF,&ewtabFn); |
2220 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2221 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
2222 | |
2223 | /* LENNARD-JONES DISPERSION/REPULSION */ |
2224 | |
2225 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
2226 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
2227 | |
2228 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
2229 | |
2230 | fscal = _mm_add_ps(felec,fvdw); |
2231 | |
2232 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2233 | |
2234 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2235 | |
2236 | /* Calculate temporary vectorial force */ |
2237 | tx = _mm_mul_ps(fscal,dx00); |
2238 | ty = _mm_mul_ps(fscal,dy00); |
2239 | tz = _mm_mul_ps(fscal,dz00); |
2240 | |
2241 | /* Update vectorial force */ |
2242 | fix0 = _mm_add_ps(fix0,tx); |
2243 | fiy0 = _mm_add_ps(fiy0,ty); |
2244 | fiz0 = _mm_add_ps(fiz0,tz); |
2245 | |
2246 | fjx0 = _mm_add_ps(fjx0,tx); |
2247 | fjy0 = _mm_add_ps(fjy0,ty); |
2248 | fjz0 = _mm_add_ps(fjz0,tz); |
2249 | |
2250 | } |
2251 | |
2252 | /************************** |
2253 | * CALCULATE INTERACTIONS * |
2254 | **************************/ |
2255 | |
2256 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
2257 | { |
2258 | |
2259 | r01 = _mm_mul_ps(rsq01,rinv01); |
2260 | r01 = _mm_andnot_ps(dummy_mask,r01); |
2261 | |
2262 | /* EWALD ELECTROSTATICS */ |
2263 | |
2264 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2265 | ewrt = _mm_mul_ps(r01,ewtabscale); |
2266 | ewitab = _mm_cvttps_epi32(ewrt); |
2267 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2268 | 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];})), |
2269 | 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];})), |
2270 | &ewtabF,&ewtabFn); |
2271 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2272 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
2273 | |
2274 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
2275 | |
2276 | fscal = felec; |
2277 | |
2278 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2279 | |
2280 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2281 | |
2282 | /* Calculate temporary vectorial force */ |
2283 | tx = _mm_mul_ps(fscal,dx01); |
2284 | ty = _mm_mul_ps(fscal,dy01); |
2285 | tz = _mm_mul_ps(fscal,dz01); |
2286 | |
2287 | /* Update vectorial force */ |
2288 | fix0 = _mm_add_ps(fix0,tx); |
2289 | fiy0 = _mm_add_ps(fiy0,ty); |
2290 | fiz0 = _mm_add_ps(fiz0,tz); |
2291 | |
2292 | fjx1 = _mm_add_ps(fjx1,tx); |
2293 | fjy1 = _mm_add_ps(fjy1,ty); |
2294 | fjz1 = _mm_add_ps(fjz1,tz); |
2295 | |
2296 | } |
2297 | |
2298 | /************************** |
2299 | * CALCULATE INTERACTIONS * |
2300 | **************************/ |
2301 | |
2302 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
2303 | { |
2304 | |
2305 | r02 = _mm_mul_ps(rsq02,rinv02); |
2306 | r02 = _mm_andnot_ps(dummy_mask,r02); |
2307 | |
2308 | /* EWALD ELECTROSTATICS */ |
2309 | |
2310 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2311 | ewrt = _mm_mul_ps(r02,ewtabscale); |
2312 | ewitab = _mm_cvttps_epi32(ewrt); |
2313 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2314 | 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];})), |
2315 | 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];})), |
2316 | &ewtabF,&ewtabFn); |
2317 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2318 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
2319 | |
2320 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
2321 | |
2322 | fscal = felec; |
2323 | |
2324 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2325 | |
2326 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2327 | |
2328 | /* Calculate temporary vectorial force */ |
2329 | tx = _mm_mul_ps(fscal,dx02); |
2330 | ty = _mm_mul_ps(fscal,dy02); |
2331 | tz = _mm_mul_ps(fscal,dz02); |
2332 | |
2333 | /* Update vectorial force */ |
2334 | fix0 = _mm_add_ps(fix0,tx); |
2335 | fiy0 = _mm_add_ps(fiy0,ty); |
2336 | fiz0 = _mm_add_ps(fiz0,tz); |
2337 | |
2338 | fjx2 = _mm_add_ps(fjx2,tx); |
2339 | fjy2 = _mm_add_ps(fjy2,ty); |
2340 | fjz2 = _mm_add_ps(fjz2,tz); |
2341 | |
2342 | } |
2343 | |
2344 | /************************** |
2345 | * CALCULATE INTERACTIONS * |
2346 | **************************/ |
2347 | |
2348 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
2349 | { |
2350 | |
2351 | r10 = _mm_mul_ps(rsq10,rinv10); |
2352 | r10 = _mm_andnot_ps(dummy_mask,r10); |
2353 | |
2354 | /* EWALD ELECTROSTATICS */ |
2355 | |
2356 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2357 | ewrt = _mm_mul_ps(r10,ewtabscale); |
2358 | ewitab = _mm_cvttps_epi32(ewrt); |
2359 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2360 | 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];})), |
2361 | 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];})), |
2362 | &ewtabF,&ewtabFn); |
2363 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2364 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
2365 | |
2366 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
2367 | |
2368 | fscal = felec; |
2369 | |
2370 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2371 | |
2372 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2373 | |
2374 | /* Calculate temporary vectorial force */ |
2375 | tx = _mm_mul_ps(fscal,dx10); |
2376 | ty = _mm_mul_ps(fscal,dy10); |
2377 | tz = _mm_mul_ps(fscal,dz10); |
2378 | |
2379 | /* Update vectorial force */ |
2380 | fix1 = _mm_add_ps(fix1,tx); |
2381 | fiy1 = _mm_add_ps(fiy1,ty); |
2382 | fiz1 = _mm_add_ps(fiz1,tz); |
2383 | |
2384 | fjx0 = _mm_add_ps(fjx0,tx); |
2385 | fjy0 = _mm_add_ps(fjy0,ty); |
2386 | fjz0 = _mm_add_ps(fjz0,tz); |
2387 | |
2388 | } |
2389 | |
2390 | /************************** |
2391 | * CALCULATE INTERACTIONS * |
2392 | **************************/ |
2393 | |
2394 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
2395 | { |
2396 | |
2397 | r11 = _mm_mul_ps(rsq11,rinv11); |
2398 | r11 = _mm_andnot_ps(dummy_mask,r11); |
2399 | |
2400 | /* EWALD ELECTROSTATICS */ |
2401 | |
2402 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2403 | ewrt = _mm_mul_ps(r11,ewtabscale); |
2404 | ewitab = _mm_cvttps_epi32(ewrt); |
2405 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2406 | 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];})), |
2407 | 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];})), |
2408 | &ewtabF,&ewtabFn); |
2409 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2410 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
2411 | |
2412 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
2413 | |
2414 | fscal = felec; |
2415 | |
2416 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2417 | |
2418 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2419 | |
2420 | /* Calculate temporary vectorial force */ |
2421 | tx = _mm_mul_ps(fscal,dx11); |
2422 | ty = _mm_mul_ps(fscal,dy11); |
2423 | tz = _mm_mul_ps(fscal,dz11); |
2424 | |
2425 | /* Update vectorial force */ |
2426 | fix1 = _mm_add_ps(fix1,tx); |
2427 | fiy1 = _mm_add_ps(fiy1,ty); |
2428 | fiz1 = _mm_add_ps(fiz1,tz); |
2429 | |
2430 | fjx1 = _mm_add_ps(fjx1,tx); |
2431 | fjy1 = _mm_add_ps(fjy1,ty); |
2432 | fjz1 = _mm_add_ps(fjz1,tz); |
2433 | |
2434 | } |
2435 | |
2436 | /************************** |
2437 | * CALCULATE INTERACTIONS * |
2438 | **************************/ |
2439 | |
2440 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
2441 | { |
2442 | |
2443 | r12 = _mm_mul_ps(rsq12,rinv12); |
2444 | r12 = _mm_andnot_ps(dummy_mask,r12); |
2445 | |
2446 | /* EWALD ELECTROSTATICS */ |
2447 | |
2448 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2449 | ewrt = _mm_mul_ps(r12,ewtabscale); |
2450 | ewitab = _mm_cvttps_epi32(ewrt); |
2451 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2452 | 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];})), |
2453 | 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];})), |
2454 | &ewtabF,&ewtabFn); |
2455 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2456 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
2457 | |
2458 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
2459 | |
2460 | fscal = felec; |
2461 | |
2462 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2463 | |
2464 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2465 | |
2466 | /* Calculate temporary vectorial force */ |
2467 | tx = _mm_mul_ps(fscal,dx12); |
2468 | ty = _mm_mul_ps(fscal,dy12); |
2469 | tz = _mm_mul_ps(fscal,dz12); |
2470 | |
2471 | /* Update vectorial force */ |
2472 | fix1 = _mm_add_ps(fix1,tx); |
2473 | fiy1 = _mm_add_ps(fiy1,ty); |
2474 | fiz1 = _mm_add_ps(fiz1,tz); |
2475 | |
2476 | fjx2 = _mm_add_ps(fjx2,tx); |
2477 | fjy2 = _mm_add_ps(fjy2,ty); |
2478 | fjz2 = _mm_add_ps(fjz2,tz); |
2479 | |
2480 | } |
2481 | |
2482 | /************************** |
2483 | * CALCULATE INTERACTIONS * |
2484 | **************************/ |
2485 | |
2486 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
2487 | { |
2488 | |
2489 | r20 = _mm_mul_ps(rsq20,rinv20); |
2490 | r20 = _mm_andnot_ps(dummy_mask,r20); |
2491 | |
2492 | /* EWALD ELECTROSTATICS */ |
2493 | |
2494 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2495 | ewrt = _mm_mul_ps(r20,ewtabscale); |
2496 | ewitab = _mm_cvttps_epi32(ewrt); |
2497 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2498 | 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];})), |
2499 | 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];})), |
2500 | &ewtabF,&ewtabFn); |
2501 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2502 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
2503 | |
2504 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
2505 | |
2506 | fscal = felec; |
2507 | |
2508 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2509 | |
2510 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2511 | |
2512 | /* Calculate temporary vectorial force */ |
2513 | tx = _mm_mul_ps(fscal,dx20); |
2514 | ty = _mm_mul_ps(fscal,dy20); |
2515 | tz = _mm_mul_ps(fscal,dz20); |
2516 | |
2517 | /* Update vectorial force */ |
2518 | fix2 = _mm_add_ps(fix2,tx); |
2519 | fiy2 = _mm_add_ps(fiy2,ty); |
2520 | fiz2 = _mm_add_ps(fiz2,tz); |
2521 | |
2522 | fjx0 = _mm_add_ps(fjx0,tx); |
2523 | fjy0 = _mm_add_ps(fjy0,ty); |
2524 | fjz0 = _mm_add_ps(fjz0,tz); |
2525 | |
2526 | } |
2527 | |
2528 | /************************** |
2529 | * CALCULATE INTERACTIONS * |
2530 | **************************/ |
2531 | |
2532 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
2533 | { |
2534 | |
2535 | r21 = _mm_mul_ps(rsq21,rinv21); |
2536 | r21 = _mm_andnot_ps(dummy_mask,r21); |
2537 | |
2538 | /* EWALD ELECTROSTATICS */ |
2539 | |
2540 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2541 | ewrt = _mm_mul_ps(r21,ewtabscale); |
2542 | ewitab = _mm_cvttps_epi32(ewrt); |
2543 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2544 | 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];})), |
2545 | 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];})), |
2546 | &ewtabF,&ewtabFn); |
2547 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2548 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
2549 | |
2550 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
2551 | |
2552 | fscal = felec; |
2553 | |
2554 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2555 | |
2556 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2557 | |
2558 | /* Calculate temporary vectorial force */ |
2559 | tx = _mm_mul_ps(fscal,dx21); |
2560 | ty = _mm_mul_ps(fscal,dy21); |
2561 | tz = _mm_mul_ps(fscal,dz21); |
2562 | |
2563 | /* Update vectorial force */ |
2564 | fix2 = _mm_add_ps(fix2,tx); |
2565 | fiy2 = _mm_add_ps(fiy2,ty); |
2566 | fiz2 = _mm_add_ps(fiz2,tz); |
2567 | |
2568 | fjx1 = _mm_add_ps(fjx1,tx); |
2569 | fjy1 = _mm_add_ps(fjy1,ty); |
2570 | fjz1 = _mm_add_ps(fjz1,tz); |
2571 | |
2572 | } |
2573 | |
2574 | /************************** |
2575 | * CALCULATE INTERACTIONS * |
2576 | **************************/ |
2577 | |
2578 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2579 | { |
2580 | |
2581 | r22 = _mm_mul_ps(rsq22,rinv22); |
2582 | r22 = _mm_andnot_ps(dummy_mask,r22); |
2583 | |
2584 | /* EWALD ELECTROSTATICS */ |
2585 | |
2586 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2587 | ewrt = _mm_mul_ps(r22,ewtabscale); |
2588 | ewitab = _mm_cvttps_epi32(ewrt); |
2589 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2590 | 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];})), |
2591 | 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];})), |
2592 | &ewtabF,&ewtabFn); |
2593 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2594 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
2595 | |
2596 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2597 | |
2598 | fscal = felec; |
2599 | |
2600 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2601 | |
2602 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2603 | |
2604 | /* Calculate temporary vectorial force */ |
2605 | tx = _mm_mul_ps(fscal,dx22); |
2606 | ty = _mm_mul_ps(fscal,dy22); |
2607 | tz = _mm_mul_ps(fscal,dz22); |
2608 | |
2609 | /* Update vectorial force */ |
2610 | fix2 = _mm_add_ps(fix2,tx); |
2611 | fiy2 = _mm_add_ps(fiy2,ty); |
2612 | fiz2 = _mm_add_ps(fiz2,tz); |
2613 | |
2614 | fjx2 = _mm_add_ps(fjx2,tx); |
2615 | fjy2 = _mm_add_ps(fjy2,ty); |
2616 | fjz2 = _mm_add_ps(fjz2,tz); |
2617 | |
2618 | } |
2619 | |
2620 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2621 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2622 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2623 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2624 | |
2625 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2626 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
2627 | |
2628 | /* Inner loop uses 367 flops */ |
2629 | } |
2630 | |
2631 | /* End of innermost loop */ |
2632 | |
2633 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
2634 | f+i_coord_offset,fshift+i_shift_offset); |
2635 | |
2636 | /* Increment number of inner iterations */ |
2637 | inneriter += j_index_end - j_index_start; |
2638 | |
2639 | /* Outer loop uses 18 flops */ |
2640 | } |
2641 | |
2642 | /* Increment number of outer iterations */ |
2643 | outeriter += nri; |
2644 | |
2645 | /* Update outer/inner flops */ |
2646 | |
2647 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*367)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*18 + inneriter *367; |
2648 | } |