File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_sse4_1_single.c |
Location: | line 133, column 5 |
Description: | Value stored to 'sh_ewald' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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23 | * |
24 | * If you want to redistribute modifications to GROMACS, please |
25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_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 vdwioffset3; |
92 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
93 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
94 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
95 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
96 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
97 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
98 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
99 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
100 | real *charge; |
101 | int nvdwtype; |
102 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
103 | int *vdwtype; |
104 | real *vdwparam; |
105 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
106 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
107 | __m128i ewitab; |
108 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
109 | real *ewtab; |
110 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
111 | real rswitch_scalar,d_scalar; |
112 | __m128 dummy_mask,cutoff_mask; |
113 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
114 | __m128 one = _mm_set1_ps(1.0); |
115 | __m128 two = _mm_set1_ps(2.0); |
116 | x = xx[0]; |
117 | f = ff[0]; |
118 | |
119 | nri = nlist->nri; |
120 | iinr = nlist->iinr; |
121 | jindex = nlist->jindex; |
122 | jjnr = nlist->jjnr; |
123 | shiftidx = nlist->shift; |
124 | gid = nlist->gid; |
125 | shiftvec = fr->shift_vec[0]; |
126 | fshift = fr->fshift[0]; |
127 | facel = _mm_set1_ps(fr->epsfac); |
128 | charge = mdatoms->chargeA; |
129 | nvdwtype = fr->ntype; |
130 | vdwparam = fr->nbfp; |
131 | vdwtype = mdatoms->typeA; |
132 | |
133 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
Value stored to 'sh_ewald' is never read | |
134 | ewtab = fr->ic->tabq_coul_FDV0; |
135 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
136 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
137 | |
138 | /* Setup water-specific parameters */ |
139 | inr = nlist->iinr[0]; |
140 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
141 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
142 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
143 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
144 | |
145 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
146 | rcutoff_scalar = fr->rcoulomb; |
147 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
148 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
149 | |
150 | rswitch_scalar = fr->rcoulomb_switch; |
151 | rswitch = _mm_set1_ps(rswitch_scalar); |
152 | /* Setup switch parameters */ |
153 | d_scalar = rcutoff_scalar-rswitch_scalar; |
154 | d = _mm_set1_ps(d_scalar); |
155 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
156 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
157 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
158 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
159 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
160 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
161 | |
162 | /* Avoid stupid compiler warnings */ |
163 | jnrA = jnrB = jnrC = jnrD = 0; |
164 | j_coord_offsetA = 0; |
165 | j_coord_offsetB = 0; |
166 | j_coord_offsetC = 0; |
167 | j_coord_offsetD = 0; |
168 | |
169 | outeriter = 0; |
170 | inneriter = 0; |
171 | |
172 | for(iidx=0;iidx<4*DIM3;iidx++) |
173 | { |
174 | scratch[iidx] = 0.0; |
175 | } |
176 | |
177 | /* Start outer loop over neighborlists */ |
178 | for(iidx=0; iidx<nri; iidx++) |
179 | { |
180 | /* Load shift vector for this list */ |
181 | i_shift_offset = DIM3*shiftidx[iidx]; |
182 | |
183 | /* Load limits for loop over neighbors */ |
184 | j_index_start = jindex[iidx]; |
185 | j_index_end = jindex[iidx+1]; |
186 | |
187 | /* Get outer coordinate index */ |
188 | inr = iinr[iidx]; |
189 | i_coord_offset = DIM3*inr; |
190 | |
191 | /* Load i particle coords and add shift vector */ |
192 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
193 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
194 | |
195 | fix0 = _mm_setzero_ps(); |
196 | fiy0 = _mm_setzero_ps(); |
197 | fiz0 = _mm_setzero_ps(); |
198 | fix1 = _mm_setzero_ps(); |
199 | fiy1 = _mm_setzero_ps(); |
200 | fiz1 = _mm_setzero_ps(); |
201 | fix2 = _mm_setzero_ps(); |
202 | fiy2 = _mm_setzero_ps(); |
203 | fiz2 = _mm_setzero_ps(); |
204 | fix3 = _mm_setzero_ps(); |
205 | fiy3 = _mm_setzero_ps(); |
206 | fiz3 = _mm_setzero_ps(); |
207 | |
208 | /* Reset potential sums */ |
209 | velecsum = _mm_setzero_ps(); |
210 | vvdwsum = _mm_setzero_ps(); |
211 | |
212 | /* Start inner kernel loop */ |
213 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
214 | { |
215 | |
216 | /* Get j neighbor index, and coordinate index */ |
217 | jnrA = jjnr[jidx]; |
218 | jnrB = jjnr[jidx+1]; |
219 | jnrC = jjnr[jidx+2]; |
220 | jnrD = jjnr[jidx+3]; |
221 | j_coord_offsetA = DIM3*jnrA; |
222 | j_coord_offsetB = DIM3*jnrB; |
223 | j_coord_offsetC = DIM3*jnrC; |
224 | j_coord_offsetD = DIM3*jnrD; |
225 | |
226 | /* load j atom coordinates */ |
227 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
228 | x+j_coord_offsetC,x+j_coord_offsetD, |
229 | &jx0,&jy0,&jz0); |
230 | |
231 | /* Calculate displacement vector */ |
232 | dx00 = _mm_sub_ps(ix0,jx0); |
233 | dy00 = _mm_sub_ps(iy0,jy0); |
234 | dz00 = _mm_sub_ps(iz0,jz0); |
235 | dx10 = _mm_sub_ps(ix1,jx0); |
236 | dy10 = _mm_sub_ps(iy1,jy0); |
237 | dz10 = _mm_sub_ps(iz1,jz0); |
238 | dx20 = _mm_sub_ps(ix2,jx0); |
239 | dy20 = _mm_sub_ps(iy2,jy0); |
240 | dz20 = _mm_sub_ps(iz2,jz0); |
241 | dx30 = _mm_sub_ps(ix3,jx0); |
242 | dy30 = _mm_sub_ps(iy3,jy0); |
243 | dz30 = _mm_sub_ps(iz3,jz0); |
244 | |
245 | /* Calculate squared distance and things based on it */ |
246 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
247 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
248 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
249 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
250 | |
251 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
252 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
253 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
254 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
255 | |
256 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
257 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
258 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
259 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
260 | |
261 | /* Load parameters for j particles */ |
262 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
263 | charge+jnrC+0,charge+jnrD+0); |
264 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
265 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
266 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
267 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
268 | |
269 | fjx0 = _mm_setzero_ps(); |
270 | fjy0 = _mm_setzero_ps(); |
271 | fjz0 = _mm_setzero_ps(); |
272 | |
273 | /************************** |
274 | * CALCULATE INTERACTIONS * |
275 | **************************/ |
276 | |
277 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
278 | { |
279 | |
280 | r00 = _mm_mul_ps(rsq00,rinv00); |
281 | |
282 | /* Compute parameters for interactions between i and j atoms */ |
283 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
284 | vdwparam+vdwioffset0+vdwjidx0B, |
285 | vdwparam+vdwioffset0+vdwjidx0C, |
286 | vdwparam+vdwioffset0+vdwjidx0D, |
287 | &c6_00,&c12_00); |
288 | |
289 | /* LENNARD-JONES DISPERSION/REPULSION */ |
290 | |
291 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
292 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
293 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
294 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
295 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
296 | |
297 | d = _mm_sub_ps(r00,rswitch); |
298 | d = _mm_max_ps(d,_mm_setzero_ps()); |
299 | d2 = _mm_mul_ps(d,d); |
300 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
301 | |
302 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
303 | |
304 | /* Evaluate switch function */ |
305 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
306 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
307 | vvdw = _mm_mul_ps(vvdw,sw); |
308 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
309 | |
310 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
311 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
312 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
313 | |
314 | fscal = fvdw; |
315 | |
316 | fscal = _mm_and_ps(fscal,cutoff_mask); |
317 | |
318 | /* Calculate temporary vectorial force */ |
319 | tx = _mm_mul_ps(fscal,dx00); |
320 | ty = _mm_mul_ps(fscal,dy00); |
321 | tz = _mm_mul_ps(fscal,dz00); |
322 | |
323 | /* Update vectorial force */ |
324 | fix0 = _mm_add_ps(fix0,tx); |
325 | fiy0 = _mm_add_ps(fiy0,ty); |
326 | fiz0 = _mm_add_ps(fiz0,tz); |
327 | |
328 | fjx0 = _mm_add_ps(fjx0,tx); |
329 | fjy0 = _mm_add_ps(fjy0,ty); |
330 | fjz0 = _mm_add_ps(fjz0,tz); |
331 | |
332 | } |
333 | |
334 | /************************** |
335 | * CALCULATE INTERACTIONS * |
336 | **************************/ |
337 | |
338 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
339 | { |
340 | |
341 | r10 = _mm_mul_ps(rsq10,rinv10); |
342 | |
343 | /* Compute parameters for interactions between i and j atoms */ |
344 | qq10 = _mm_mul_ps(iq1,jq0); |
345 | |
346 | /* EWALD ELECTROSTATICS */ |
347 | |
348 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
349 | ewrt = _mm_mul_ps(r10,ewtabscale); |
350 | ewitab = _mm_cvttps_epi32(ewrt); |
351 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
352 | ewitab = _mm_slli_epi32(ewitab,2); |
353 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
354 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
355 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
356 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
357 | _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); |
358 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
359 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
360 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
361 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
362 | |
363 | d = _mm_sub_ps(r10,rswitch); |
364 | d = _mm_max_ps(d,_mm_setzero_ps()); |
365 | d2 = _mm_mul_ps(d,d); |
366 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
367 | |
368 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
369 | |
370 | /* Evaluate switch function */ |
371 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
372 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) ); |
373 | velec = _mm_mul_ps(velec,sw); |
374 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
375 | |
376 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
377 | velec = _mm_and_ps(velec,cutoff_mask); |
378 | velecsum = _mm_add_ps(velecsum,velec); |
379 | |
380 | fscal = felec; |
381 | |
382 | fscal = _mm_and_ps(fscal,cutoff_mask); |
383 | |
384 | /* Calculate temporary vectorial force */ |
385 | tx = _mm_mul_ps(fscal,dx10); |
386 | ty = _mm_mul_ps(fscal,dy10); |
387 | tz = _mm_mul_ps(fscal,dz10); |
388 | |
389 | /* Update vectorial force */ |
390 | fix1 = _mm_add_ps(fix1,tx); |
391 | fiy1 = _mm_add_ps(fiy1,ty); |
392 | fiz1 = _mm_add_ps(fiz1,tz); |
393 | |
394 | fjx0 = _mm_add_ps(fjx0,tx); |
395 | fjy0 = _mm_add_ps(fjy0,ty); |
396 | fjz0 = _mm_add_ps(fjz0,tz); |
397 | |
398 | } |
399 | |
400 | /************************** |
401 | * CALCULATE INTERACTIONS * |
402 | **************************/ |
403 | |
404 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
405 | { |
406 | |
407 | r20 = _mm_mul_ps(rsq20,rinv20); |
408 | |
409 | /* Compute parameters for interactions between i and j atoms */ |
410 | qq20 = _mm_mul_ps(iq2,jq0); |
411 | |
412 | /* EWALD ELECTROSTATICS */ |
413 | |
414 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
415 | ewrt = _mm_mul_ps(r20,ewtabscale); |
416 | ewitab = _mm_cvttps_epi32(ewrt); |
417 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
418 | ewitab = _mm_slli_epi32(ewitab,2); |
419 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
420 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
421 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
422 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
423 | _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); |
424 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
425 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
426 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
427 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
428 | |
429 | d = _mm_sub_ps(r20,rswitch); |
430 | d = _mm_max_ps(d,_mm_setzero_ps()); |
431 | d2 = _mm_mul_ps(d,d); |
432 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
433 | |
434 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
435 | |
436 | /* Evaluate switch function */ |
437 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
438 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) ); |
439 | velec = _mm_mul_ps(velec,sw); |
440 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
441 | |
442 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
443 | velec = _mm_and_ps(velec,cutoff_mask); |
444 | velecsum = _mm_add_ps(velecsum,velec); |
445 | |
446 | fscal = felec; |
447 | |
448 | fscal = _mm_and_ps(fscal,cutoff_mask); |
449 | |
450 | /* Calculate temporary vectorial force */ |
451 | tx = _mm_mul_ps(fscal,dx20); |
452 | ty = _mm_mul_ps(fscal,dy20); |
453 | tz = _mm_mul_ps(fscal,dz20); |
454 | |
455 | /* Update vectorial force */ |
456 | fix2 = _mm_add_ps(fix2,tx); |
457 | fiy2 = _mm_add_ps(fiy2,ty); |
458 | fiz2 = _mm_add_ps(fiz2,tz); |
459 | |
460 | fjx0 = _mm_add_ps(fjx0,tx); |
461 | fjy0 = _mm_add_ps(fjy0,ty); |
462 | fjz0 = _mm_add_ps(fjz0,tz); |
463 | |
464 | } |
465 | |
466 | /************************** |
467 | * CALCULATE INTERACTIONS * |
468 | **************************/ |
469 | |
470 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
471 | { |
472 | |
473 | r30 = _mm_mul_ps(rsq30,rinv30); |
474 | |
475 | /* Compute parameters for interactions between i and j atoms */ |
476 | qq30 = _mm_mul_ps(iq3,jq0); |
477 | |
478 | /* EWALD ELECTROSTATICS */ |
479 | |
480 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
481 | ewrt = _mm_mul_ps(r30,ewtabscale); |
482 | ewitab = _mm_cvttps_epi32(ewrt); |
483 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
484 | ewitab = _mm_slli_epi32(ewitab,2); |
485 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
486 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
487 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
488 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
489 | _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); |
490 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
491 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
492 | velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec)); |
493 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
494 | |
495 | d = _mm_sub_ps(r30,rswitch); |
496 | d = _mm_max_ps(d,_mm_setzero_ps()); |
497 | d2 = _mm_mul_ps(d,d); |
498 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
499 | |
500 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
501 | |
502 | /* Evaluate switch function */ |
503 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
504 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) ); |
505 | velec = _mm_mul_ps(velec,sw); |
506 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
507 | |
508 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
509 | velec = _mm_and_ps(velec,cutoff_mask); |
510 | velecsum = _mm_add_ps(velecsum,velec); |
511 | |
512 | fscal = felec; |
513 | |
514 | fscal = _mm_and_ps(fscal,cutoff_mask); |
515 | |
516 | /* Calculate temporary vectorial force */ |
517 | tx = _mm_mul_ps(fscal,dx30); |
518 | ty = _mm_mul_ps(fscal,dy30); |
519 | tz = _mm_mul_ps(fscal,dz30); |
520 | |
521 | /* Update vectorial force */ |
522 | fix3 = _mm_add_ps(fix3,tx); |
523 | fiy3 = _mm_add_ps(fiy3,ty); |
524 | fiz3 = _mm_add_ps(fiz3,tz); |
525 | |
526 | fjx0 = _mm_add_ps(fjx0,tx); |
527 | fjy0 = _mm_add_ps(fjy0,ty); |
528 | fjz0 = _mm_add_ps(fjz0,tz); |
529 | |
530 | } |
531 | |
532 | fjptrA = f+j_coord_offsetA; |
533 | fjptrB = f+j_coord_offsetB; |
534 | fjptrC = f+j_coord_offsetC; |
535 | fjptrD = f+j_coord_offsetD; |
536 | |
537 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
538 | |
539 | /* Inner loop uses 254 flops */ |
540 | } |
541 | |
542 | if(jidx<j_index_end) |
543 | { |
544 | |
545 | /* Get j neighbor index, and coordinate index */ |
546 | jnrlistA = jjnr[jidx]; |
547 | jnrlistB = jjnr[jidx+1]; |
548 | jnrlistC = jjnr[jidx+2]; |
549 | jnrlistD = jjnr[jidx+3]; |
550 | /* Sign of each element will be negative for non-real atoms. |
551 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
552 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
553 | */ |
554 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
555 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
556 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
557 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
558 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
559 | j_coord_offsetA = DIM3*jnrA; |
560 | j_coord_offsetB = DIM3*jnrB; |
561 | j_coord_offsetC = DIM3*jnrC; |
562 | j_coord_offsetD = DIM3*jnrD; |
563 | |
564 | /* load j atom coordinates */ |
565 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
566 | x+j_coord_offsetC,x+j_coord_offsetD, |
567 | &jx0,&jy0,&jz0); |
568 | |
569 | /* Calculate displacement vector */ |
570 | dx00 = _mm_sub_ps(ix0,jx0); |
571 | dy00 = _mm_sub_ps(iy0,jy0); |
572 | dz00 = _mm_sub_ps(iz0,jz0); |
573 | dx10 = _mm_sub_ps(ix1,jx0); |
574 | dy10 = _mm_sub_ps(iy1,jy0); |
575 | dz10 = _mm_sub_ps(iz1,jz0); |
576 | dx20 = _mm_sub_ps(ix2,jx0); |
577 | dy20 = _mm_sub_ps(iy2,jy0); |
578 | dz20 = _mm_sub_ps(iz2,jz0); |
579 | dx30 = _mm_sub_ps(ix3,jx0); |
580 | dy30 = _mm_sub_ps(iy3,jy0); |
581 | dz30 = _mm_sub_ps(iz3,jz0); |
582 | |
583 | /* Calculate squared distance and things based on it */ |
584 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
585 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
586 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
587 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
588 | |
589 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
590 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
591 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
592 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
593 | |
594 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
595 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
596 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
597 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
598 | |
599 | /* Load parameters for j particles */ |
600 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
601 | charge+jnrC+0,charge+jnrD+0); |
602 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
603 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
604 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
605 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
606 | |
607 | fjx0 = _mm_setzero_ps(); |
608 | fjy0 = _mm_setzero_ps(); |
609 | fjz0 = _mm_setzero_ps(); |
610 | |
611 | /************************** |
612 | * CALCULATE INTERACTIONS * |
613 | **************************/ |
614 | |
615 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
616 | { |
617 | |
618 | r00 = _mm_mul_ps(rsq00,rinv00); |
619 | r00 = _mm_andnot_ps(dummy_mask,r00); |
620 | |
621 | /* Compute parameters for interactions between i and j atoms */ |
622 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
623 | vdwparam+vdwioffset0+vdwjidx0B, |
624 | vdwparam+vdwioffset0+vdwjidx0C, |
625 | vdwparam+vdwioffset0+vdwjidx0D, |
626 | &c6_00,&c12_00); |
627 | |
628 | /* LENNARD-JONES DISPERSION/REPULSION */ |
629 | |
630 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
631 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
632 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
633 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
634 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
635 | |
636 | d = _mm_sub_ps(r00,rswitch); |
637 | d = _mm_max_ps(d,_mm_setzero_ps()); |
638 | d2 = _mm_mul_ps(d,d); |
639 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
640 | |
641 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
642 | |
643 | /* Evaluate switch function */ |
644 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
645 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
646 | vvdw = _mm_mul_ps(vvdw,sw); |
647 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
648 | |
649 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
650 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
651 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
652 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
653 | |
654 | fscal = fvdw; |
655 | |
656 | fscal = _mm_and_ps(fscal,cutoff_mask); |
657 | |
658 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
659 | |
660 | /* Calculate temporary vectorial force */ |
661 | tx = _mm_mul_ps(fscal,dx00); |
662 | ty = _mm_mul_ps(fscal,dy00); |
663 | tz = _mm_mul_ps(fscal,dz00); |
664 | |
665 | /* Update vectorial force */ |
666 | fix0 = _mm_add_ps(fix0,tx); |
667 | fiy0 = _mm_add_ps(fiy0,ty); |
668 | fiz0 = _mm_add_ps(fiz0,tz); |
669 | |
670 | fjx0 = _mm_add_ps(fjx0,tx); |
671 | fjy0 = _mm_add_ps(fjy0,ty); |
672 | fjz0 = _mm_add_ps(fjz0,tz); |
673 | |
674 | } |
675 | |
676 | /************************** |
677 | * CALCULATE INTERACTIONS * |
678 | **************************/ |
679 | |
680 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
681 | { |
682 | |
683 | r10 = _mm_mul_ps(rsq10,rinv10); |
684 | r10 = _mm_andnot_ps(dummy_mask,r10); |
685 | |
686 | /* Compute parameters for interactions between i and j atoms */ |
687 | qq10 = _mm_mul_ps(iq1,jq0); |
688 | |
689 | /* EWALD ELECTROSTATICS */ |
690 | |
691 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
692 | ewrt = _mm_mul_ps(r10,ewtabscale); |
693 | ewitab = _mm_cvttps_epi32(ewrt); |
694 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
695 | ewitab = _mm_slli_epi32(ewitab,2); |
696 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
697 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
698 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
699 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
700 | _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); |
701 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
702 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
703 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
704 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
705 | |
706 | d = _mm_sub_ps(r10,rswitch); |
707 | d = _mm_max_ps(d,_mm_setzero_ps()); |
708 | d2 = _mm_mul_ps(d,d); |
709 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
710 | |
711 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
712 | |
713 | /* Evaluate switch function */ |
714 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
715 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) ); |
716 | velec = _mm_mul_ps(velec,sw); |
717 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
718 | |
719 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
720 | velec = _mm_and_ps(velec,cutoff_mask); |
721 | velec = _mm_andnot_ps(dummy_mask,velec); |
722 | velecsum = _mm_add_ps(velecsum,velec); |
723 | |
724 | fscal = felec; |
725 | |
726 | fscal = _mm_and_ps(fscal,cutoff_mask); |
727 | |
728 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
729 | |
730 | /* Calculate temporary vectorial force */ |
731 | tx = _mm_mul_ps(fscal,dx10); |
732 | ty = _mm_mul_ps(fscal,dy10); |
733 | tz = _mm_mul_ps(fscal,dz10); |
734 | |
735 | /* Update vectorial force */ |
736 | fix1 = _mm_add_ps(fix1,tx); |
737 | fiy1 = _mm_add_ps(fiy1,ty); |
738 | fiz1 = _mm_add_ps(fiz1,tz); |
739 | |
740 | fjx0 = _mm_add_ps(fjx0,tx); |
741 | fjy0 = _mm_add_ps(fjy0,ty); |
742 | fjz0 = _mm_add_ps(fjz0,tz); |
743 | |
744 | } |
745 | |
746 | /************************** |
747 | * CALCULATE INTERACTIONS * |
748 | **************************/ |
749 | |
750 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
751 | { |
752 | |
753 | r20 = _mm_mul_ps(rsq20,rinv20); |
754 | r20 = _mm_andnot_ps(dummy_mask,r20); |
755 | |
756 | /* Compute parameters for interactions between i and j atoms */ |
757 | qq20 = _mm_mul_ps(iq2,jq0); |
758 | |
759 | /* EWALD ELECTROSTATICS */ |
760 | |
761 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
762 | ewrt = _mm_mul_ps(r20,ewtabscale); |
763 | ewitab = _mm_cvttps_epi32(ewrt); |
764 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
765 | ewitab = _mm_slli_epi32(ewitab,2); |
766 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
767 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
768 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
769 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
770 | _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); |
771 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
772 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
773 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
774 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
775 | |
776 | d = _mm_sub_ps(r20,rswitch); |
777 | d = _mm_max_ps(d,_mm_setzero_ps()); |
778 | d2 = _mm_mul_ps(d,d); |
779 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
780 | |
781 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
782 | |
783 | /* Evaluate switch function */ |
784 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
785 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) ); |
786 | velec = _mm_mul_ps(velec,sw); |
787 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
788 | |
789 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
790 | velec = _mm_and_ps(velec,cutoff_mask); |
791 | velec = _mm_andnot_ps(dummy_mask,velec); |
792 | velecsum = _mm_add_ps(velecsum,velec); |
793 | |
794 | fscal = felec; |
795 | |
796 | fscal = _mm_and_ps(fscal,cutoff_mask); |
797 | |
798 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
799 | |
800 | /* Calculate temporary vectorial force */ |
801 | tx = _mm_mul_ps(fscal,dx20); |
802 | ty = _mm_mul_ps(fscal,dy20); |
803 | tz = _mm_mul_ps(fscal,dz20); |
804 | |
805 | /* Update vectorial force */ |
806 | fix2 = _mm_add_ps(fix2,tx); |
807 | fiy2 = _mm_add_ps(fiy2,ty); |
808 | fiz2 = _mm_add_ps(fiz2,tz); |
809 | |
810 | fjx0 = _mm_add_ps(fjx0,tx); |
811 | fjy0 = _mm_add_ps(fjy0,ty); |
812 | fjz0 = _mm_add_ps(fjz0,tz); |
813 | |
814 | } |
815 | |
816 | /************************** |
817 | * CALCULATE INTERACTIONS * |
818 | **************************/ |
819 | |
820 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
821 | { |
822 | |
823 | r30 = _mm_mul_ps(rsq30,rinv30); |
824 | r30 = _mm_andnot_ps(dummy_mask,r30); |
825 | |
826 | /* Compute parameters for interactions between i and j atoms */ |
827 | qq30 = _mm_mul_ps(iq3,jq0); |
828 | |
829 | /* EWALD ELECTROSTATICS */ |
830 | |
831 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
832 | ewrt = _mm_mul_ps(r30,ewtabscale); |
833 | ewitab = _mm_cvttps_epi32(ewrt); |
834 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
835 | ewitab = _mm_slli_epi32(ewitab,2); |
836 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
837 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
838 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
839 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
840 | _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); |
841 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
842 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
843 | velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec)); |
844 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
845 | |
846 | d = _mm_sub_ps(r30,rswitch); |
847 | d = _mm_max_ps(d,_mm_setzero_ps()); |
848 | d2 = _mm_mul_ps(d,d); |
849 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
850 | |
851 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
852 | |
853 | /* Evaluate switch function */ |
854 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
855 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) ); |
856 | velec = _mm_mul_ps(velec,sw); |
857 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
858 | |
859 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
860 | velec = _mm_and_ps(velec,cutoff_mask); |
861 | velec = _mm_andnot_ps(dummy_mask,velec); |
862 | velecsum = _mm_add_ps(velecsum,velec); |
863 | |
864 | fscal = felec; |
865 | |
866 | fscal = _mm_and_ps(fscal,cutoff_mask); |
867 | |
868 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
869 | |
870 | /* Calculate temporary vectorial force */ |
871 | tx = _mm_mul_ps(fscal,dx30); |
872 | ty = _mm_mul_ps(fscal,dy30); |
873 | tz = _mm_mul_ps(fscal,dz30); |
874 | |
875 | /* Update vectorial force */ |
876 | fix3 = _mm_add_ps(fix3,tx); |
877 | fiy3 = _mm_add_ps(fiy3,ty); |
878 | fiz3 = _mm_add_ps(fiz3,tz); |
879 | |
880 | fjx0 = _mm_add_ps(fjx0,tx); |
881 | fjy0 = _mm_add_ps(fjy0,ty); |
882 | fjz0 = _mm_add_ps(fjz0,tz); |
883 | |
884 | } |
885 | |
886 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
887 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
888 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
889 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
890 | |
891 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
892 | |
893 | /* Inner loop uses 258 flops */ |
894 | } |
895 | |
896 | /* End of innermost loop */ |
897 | |
898 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
899 | f+i_coord_offset,fshift+i_shift_offset); |
900 | |
901 | ggid = gid[iidx]; |
902 | /* Update potential energies */ |
903 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
904 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
905 | |
906 | /* Increment number of inner iterations */ |
907 | inneriter += j_index_end - j_index_start; |
908 | |
909 | /* Outer loop uses 26 flops */ |
910 | } |
911 | |
912 | /* Increment number of outer iterations */ |
913 | outeriter += nri; |
914 | |
915 | /* Update outer/inner flops */ |
916 | |
917 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*258)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*26 + inneriter *258; |
918 | } |
919 | /* |
920 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse4_1_single |
921 | * Electrostatics interaction: Ewald |
922 | * VdW interaction: LennardJones |
923 | * Geometry: Water4-Particle |
924 | * Calculate force/pot: Force |
925 | */ |
926 | void |
927 | nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse4_1_single |
928 | (t_nblist * gmx_restrict nlist, |
929 | rvec * gmx_restrict xx, |
930 | rvec * gmx_restrict ff, |
931 | t_forcerec * gmx_restrict fr, |
932 | t_mdatoms * gmx_restrict mdatoms, |
933 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
934 | t_nrnb * gmx_restrict nrnb) |
935 | { |
936 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
937 | * just 0 for non-waters. |
938 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
939 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
940 | */ |
941 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
942 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
943 | int jnrA,jnrB,jnrC,jnrD; |
944 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
945 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
946 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
947 | real rcutoff_scalar; |
948 | real *shiftvec,*fshift,*x,*f; |
949 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
950 | real scratch[4*DIM3]; |
951 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
952 | int vdwioffset0; |
953 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
954 | int vdwioffset1; |
955 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
956 | int vdwioffset2; |
957 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
958 | int vdwioffset3; |
959 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
960 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
961 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
962 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
963 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
964 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
965 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
966 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
967 | real *charge; |
968 | int nvdwtype; |
969 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
970 | int *vdwtype; |
971 | real *vdwparam; |
972 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
973 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
974 | __m128i ewitab; |
975 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
976 | real *ewtab; |
977 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
978 | real rswitch_scalar,d_scalar; |
979 | __m128 dummy_mask,cutoff_mask; |
980 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
981 | __m128 one = _mm_set1_ps(1.0); |
982 | __m128 two = _mm_set1_ps(2.0); |
983 | x = xx[0]; |
984 | f = ff[0]; |
985 | |
986 | nri = nlist->nri; |
987 | iinr = nlist->iinr; |
988 | jindex = nlist->jindex; |
989 | jjnr = nlist->jjnr; |
990 | shiftidx = nlist->shift; |
991 | gid = nlist->gid; |
992 | shiftvec = fr->shift_vec[0]; |
993 | fshift = fr->fshift[0]; |
994 | facel = _mm_set1_ps(fr->epsfac); |
995 | charge = mdatoms->chargeA; |
996 | nvdwtype = fr->ntype; |
997 | vdwparam = fr->nbfp; |
998 | vdwtype = mdatoms->typeA; |
999 | |
1000 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
1001 | ewtab = fr->ic->tabq_coul_FDV0; |
1002 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
1003 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
1004 | |
1005 | /* Setup water-specific parameters */ |
1006 | inr = nlist->iinr[0]; |
1007 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1008 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1009 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
1010 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1011 | |
1012 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
1013 | rcutoff_scalar = fr->rcoulomb; |
1014 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
1015 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
1016 | |
1017 | rswitch_scalar = fr->rcoulomb_switch; |
1018 | rswitch = _mm_set1_ps(rswitch_scalar); |
1019 | /* Setup switch parameters */ |
1020 | d_scalar = rcutoff_scalar-rswitch_scalar; |
1021 | d = _mm_set1_ps(d_scalar); |
1022 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
1023 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
1024 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
1025 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
1026 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
1027 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
1028 | |
1029 | /* Avoid stupid compiler warnings */ |
1030 | jnrA = jnrB = jnrC = jnrD = 0; |
1031 | j_coord_offsetA = 0; |
1032 | j_coord_offsetB = 0; |
1033 | j_coord_offsetC = 0; |
1034 | j_coord_offsetD = 0; |
1035 | |
1036 | outeriter = 0; |
1037 | inneriter = 0; |
1038 | |
1039 | for(iidx=0;iidx<4*DIM3;iidx++) |
1040 | { |
1041 | scratch[iidx] = 0.0; |
1042 | } |
1043 | |
1044 | /* Start outer loop over neighborlists */ |
1045 | for(iidx=0; iidx<nri; iidx++) |
1046 | { |
1047 | /* Load shift vector for this list */ |
1048 | i_shift_offset = DIM3*shiftidx[iidx]; |
1049 | |
1050 | /* Load limits for loop over neighbors */ |
1051 | j_index_start = jindex[iidx]; |
1052 | j_index_end = jindex[iidx+1]; |
1053 | |
1054 | /* Get outer coordinate index */ |
1055 | inr = iinr[iidx]; |
1056 | i_coord_offset = DIM3*inr; |
1057 | |
1058 | /* Load i particle coords and add shift vector */ |
1059 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1060 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
1061 | |
1062 | fix0 = _mm_setzero_ps(); |
1063 | fiy0 = _mm_setzero_ps(); |
1064 | fiz0 = _mm_setzero_ps(); |
1065 | fix1 = _mm_setzero_ps(); |
1066 | fiy1 = _mm_setzero_ps(); |
1067 | fiz1 = _mm_setzero_ps(); |
1068 | fix2 = _mm_setzero_ps(); |
1069 | fiy2 = _mm_setzero_ps(); |
1070 | fiz2 = _mm_setzero_ps(); |
1071 | fix3 = _mm_setzero_ps(); |
1072 | fiy3 = _mm_setzero_ps(); |
1073 | fiz3 = _mm_setzero_ps(); |
1074 | |
1075 | /* Start inner kernel loop */ |
1076 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1077 | { |
1078 | |
1079 | /* Get j neighbor index, and coordinate index */ |
1080 | jnrA = jjnr[jidx]; |
1081 | jnrB = jjnr[jidx+1]; |
1082 | jnrC = jjnr[jidx+2]; |
1083 | jnrD = jjnr[jidx+3]; |
1084 | j_coord_offsetA = DIM3*jnrA; |
1085 | j_coord_offsetB = DIM3*jnrB; |
1086 | j_coord_offsetC = DIM3*jnrC; |
1087 | j_coord_offsetD = DIM3*jnrD; |
1088 | |
1089 | /* load j atom coordinates */ |
1090 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1091 | x+j_coord_offsetC,x+j_coord_offsetD, |
1092 | &jx0,&jy0,&jz0); |
1093 | |
1094 | /* Calculate displacement vector */ |
1095 | dx00 = _mm_sub_ps(ix0,jx0); |
1096 | dy00 = _mm_sub_ps(iy0,jy0); |
1097 | dz00 = _mm_sub_ps(iz0,jz0); |
1098 | dx10 = _mm_sub_ps(ix1,jx0); |
1099 | dy10 = _mm_sub_ps(iy1,jy0); |
1100 | dz10 = _mm_sub_ps(iz1,jz0); |
1101 | dx20 = _mm_sub_ps(ix2,jx0); |
1102 | dy20 = _mm_sub_ps(iy2,jy0); |
1103 | dz20 = _mm_sub_ps(iz2,jz0); |
1104 | dx30 = _mm_sub_ps(ix3,jx0); |
1105 | dy30 = _mm_sub_ps(iy3,jy0); |
1106 | dz30 = _mm_sub_ps(iz3,jz0); |
1107 | |
1108 | /* Calculate squared distance and things based on it */ |
1109 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1110 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1111 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1112 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
1113 | |
1114 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1115 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1116 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1117 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1118 | |
1119 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1120 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1121 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1122 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
1123 | |
1124 | /* Load parameters for j particles */ |
1125 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1126 | charge+jnrC+0,charge+jnrD+0); |
1127 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1128 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1129 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1130 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1131 | |
1132 | fjx0 = _mm_setzero_ps(); |
1133 | fjy0 = _mm_setzero_ps(); |
1134 | fjz0 = _mm_setzero_ps(); |
1135 | |
1136 | /************************** |
1137 | * CALCULATE INTERACTIONS * |
1138 | **************************/ |
1139 | |
1140 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1141 | { |
1142 | |
1143 | r00 = _mm_mul_ps(rsq00,rinv00); |
1144 | |
1145 | /* Compute parameters for interactions between i and j atoms */ |
1146 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1147 | vdwparam+vdwioffset0+vdwjidx0B, |
1148 | vdwparam+vdwioffset0+vdwjidx0C, |
1149 | vdwparam+vdwioffset0+vdwjidx0D, |
1150 | &c6_00,&c12_00); |
1151 | |
1152 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1153 | |
1154 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1155 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
1156 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
1157 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
1158 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
1159 | |
1160 | d = _mm_sub_ps(r00,rswitch); |
1161 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1162 | d2 = _mm_mul_ps(d,d); |
1163 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1164 | |
1165 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1166 | |
1167 | /* Evaluate switch function */ |
1168 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1169 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
1170 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1171 | |
1172 | fscal = fvdw; |
1173 | |
1174 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1175 | |
1176 | /* Calculate temporary vectorial force */ |
1177 | tx = _mm_mul_ps(fscal,dx00); |
1178 | ty = _mm_mul_ps(fscal,dy00); |
1179 | tz = _mm_mul_ps(fscal,dz00); |
1180 | |
1181 | /* Update vectorial force */ |
1182 | fix0 = _mm_add_ps(fix0,tx); |
1183 | fiy0 = _mm_add_ps(fiy0,ty); |
1184 | fiz0 = _mm_add_ps(fiz0,tz); |
1185 | |
1186 | fjx0 = _mm_add_ps(fjx0,tx); |
1187 | fjy0 = _mm_add_ps(fjy0,ty); |
1188 | fjz0 = _mm_add_ps(fjz0,tz); |
1189 | |
1190 | } |
1191 | |
1192 | /************************** |
1193 | * CALCULATE INTERACTIONS * |
1194 | **************************/ |
1195 | |
1196 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1197 | { |
1198 | |
1199 | r10 = _mm_mul_ps(rsq10,rinv10); |
1200 | |
1201 | /* Compute parameters for interactions between i and j atoms */ |
1202 | qq10 = _mm_mul_ps(iq1,jq0); |
1203 | |
1204 | /* EWALD ELECTROSTATICS */ |
1205 | |
1206 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1207 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1208 | ewitab = _mm_cvttps_epi32(ewrt); |
1209 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1210 | ewitab = _mm_slli_epi32(ewitab,2); |
1211 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1212 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1213 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1214 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1215 | _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); |
1216 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1217 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1218 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
1219 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1220 | |
1221 | d = _mm_sub_ps(r10,rswitch); |
1222 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1223 | d2 = _mm_mul_ps(d,d); |
1224 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1225 | |
1226 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1227 | |
1228 | /* Evaluate switch function */ |
1229 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1230 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) ); |
1231 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1232 | |
1233 | fscal = felec; |
1234 | |
1235 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1236 | |
1237 | /* Calculate temporary vectorial force */ |
1238 | tx = _mm_mul_ps(fscal,dx10); |
1239 | ty = _mm_mul_ps(fscal,dy10); |
1240 | tz = _mm_mul_ps(fscal,dz10); |
1241 | |
1242 | /* Update vectorial force */ |
1243 | fix1 = _mm_add_ps(fix1,tx); |
1244 | fiy1 = _mm_add_ps(fiy1,ty); |
1245 | fiz1 = _mm_add_ps(fiz1,tz); |
1246 | |
1247 | fjx0 = _mm_add_ps(fjx0,tx); |
1248 | fjy0 = _mm_add_ps(fjy0,ty); |
1249 | fjz0 = _mm_add_ps(fjz0,tz); |
1250 | |
1251 | } |
1252 | |
1253 | /************************** |
1254 | * CALCULATE INTERACTIONS * |
1255 | **************************/ |
1256 | |
1257 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1258 | { |
1259 | |
1260 | r20 = _mm_mul_ps(rsq20,rinv20); |
1261 | |
1262 | /* Compute parameters for interactions between i and j atoms */ |
1263 | qq20 = _mm_mul_ps(iq2,jq0); |
1264 | |
1265 | /* EWALD ELECTROSTATICS */ |
1266 | |
1267 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1268 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1269 | ewitab = _mm_cvttps_epi32(ewrt); |
1270 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1271 | ewitab = _mm_slli_epi32(ewitab,2); |
1272 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1273 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1274 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1275 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1276 | _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); |
1277 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1278 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1279 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
1280 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1281 | |
1282 | d = _mm_sub_ps(r20,rswitch); |
1283 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1284 | d2 = _mm_mul_ps(d,d); |
1285 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1286 | |
1287 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1288 | |
1289 | /* Evaluate switch function */ |
1290 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1291 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) ); |
1292 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1293 | |
1294 | fscal = felec; |
1295 | |
1296 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1297 | |
1298 | /* Calculate temporary vectorial force */ |
1299 | tx = _mm_mul_ps(fscal,dx20); |
1300 | ty = _mm_mul_ps(fscal,dy20); |
1301 | tz = _mm_mul_ps(fscal,dz20); |
1302 | |
1303 | /* Update vectorial force */ |
1304 | fix2 = _mm_add_ps(fix2,tx); |
1305 | fiy2 = _mm_add_ps(fiy2,ty); |
1306 | fiz2 = _mm_add_ps(fiz2,tz); |
1307 | |
1308 | fjx0 = _mm_add_ps(fjx0,tx); |
1309 | fjy0 = _mm_add_ps(fjy0,ty); |
1310 | fjz0 = _mm_add_ps(fjz0,tz); |
1311 | |
1312 | } |
1313 | |
1314 | /************************** |
1315 | * CALCULATE INTERACTIONS * |
1316 | **************************/ |
1317 | |
1318 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
1319 | { |
1320 | |
1321 | r30 = _mm_mul_ps(rsq30,rinv30); |
1322 | |
1323 | /* Compute parameters for interactions between i and j atoms */ |
1324 | qq30 = _mm_mul_ps(iq3,jq0); |
1325 | |
1326 | /* EWALD ELECTROSTATICS */ |
1327 | |
1328 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1329 | ewrt = _mm_mul_ps(r30,ewtabscale); |
1330 | ewitab = _mm_cvttps_epi32(ewrt); |
1331 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1332 | ewitab = _mm_slli_epi32(ewitab,2); |
1333 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1334 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1335 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1336 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1337 | _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); |
1338 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1339 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1340 | velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec)); |
1341 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
1342 | |
1343 | d = _mm_sub_ps(r30,rswitch); |
1344 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1345 | d2 = _mm_mul_ps(d,d); |
1346 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1347 | |
1348 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1349 | |
1350 | /* Evaluate switch function */ |
1351 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1352 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) ); |
1353 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
1354 | |
1355 | fscal = felec; |
1356 | |
1357 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1358 | |
1359 | /* Calculate temporary vectorial force */ |
1360 | tx = _mm_mul_ps(fscal,dx30); |
1361 | ty = _mm_mul_ps(fscal,dy30); |
1362 | tz = _mm_mul_ps(fscal,dz30); |
1363 | |
1364 | /* Update vectorial force */ |
1365 | fix3 = _mm_add_ps(fix3,tx); |
1366 | fiy3 = _mm_add_ps(fiy3,ty); |
1367 | fiz3 = _mm_add_ps(fiz3,tz); |
1368 | |
1369 | fjx0 = _mm_add_ps(fjx0,tx); |
1370 | fjy0 = _mm_add_ps(fjy0,ty); |
1371 | fjz0 = _mm_add_ps(fjz0,tz); |
1372 | |
1373 | } |
1374 | |
1375 | fjptrA = f+j_coord_offsetA; |
1376 | fjptrB = f+j_coord_offsetB; |
1377 | fjptrC = f+j_coord_offsetC; |
1378 | fjptrD = f+j_coord_offsetD; |
1379 | |
1380 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1381 | |
1382 | /* Inner loop uses 242 flops */ |
1383 | } |
1384 | |
1385 | if(jidx<j_index_end) |
1386 | { |
1387 | |
1388 | /* Get j neighbor index, and coordinate index */ |
1389 | jnrlistA = jjnr[jidx]; |
1390 | jnrlistB = jjnr[jidx+1]; |
1391 | jnrlistC = jjnr[jidx+2]; |
1392 | jnrlistD = jjnr[jidx+3]; |
1393 | /* Sign of each element will be negative for non-real atoms. |
1394 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1395 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1396 | */ |
1397 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1398 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1399 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1400 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1401 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1402 | j_coord_offsetA = DIM3*jnrA; |
1403 | j_coord_offsetB = DIM3*jnrB; |
1404 | j_coord_offsetC = DIM3*jnrC; |
1405 | j_coord_offsetD = DIM3*jnrD; |
1406 | |
1407 | /* load j atom coordinates */ |
1408 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1409 | x+j_coord_offsetC,x+j_coord_offsetD, |
1410 | &jx0,&jy0,&jz0); |
1411 | |
1412 | /* Calculate displacement vector */ |
1413 | dx00 = _mm_sub_ps(ix0,jx0); |
1414 | dy00 = _mm_sub_ps(iy0,jy0); |
1415 | dz00 = _mm_sub_ps(iz0,jz0); |
1416 | dx10 = _mm_sub_ps(ix1,jx0); |
1417 | dy10 = _mm_sub_ps(iy1,jy0); |
1418 | dz10 = _mm_sub_ps(iz1,jz0); |
1419 | dx20 = _mm_sub_ps(ix2,jx0); |
1420 | dy20 = _mm_sub_ps(iy2,jy0); |
1421 | dz20 = _mm_sub_ps(iz2,jz0); |
1422 | dx30 = _mm_sub_ps(ix3,jx0); |
1423 | dy30 = _mm_sub_ps(iy3,jy0); |
1424 | dz30 = _mm_sub_ps(iz3,jz0); |
1425 | |
1426 | /* Calculate squared distance and things based on it */ |
1427 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1428 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1429 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1430 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
1431 | |
1432 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1433 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1434 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1435 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1436 | |
1437 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1438 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1439 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1440 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
1441 | |
1442 | /* Load parameters for j particles */ |
1443 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1444 | charge+jnrC+0,charge+jnrD+0); |
1445 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1446 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1447 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1448 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1449 | |
1450 | fjx0 = _mm_setzero_ps(); |
1451 | fjy0 = _mm_setzero_ps(); |
1452 | fjz0 = _mm_setzero_ps(); |
1453 | |
1454 | /************************** |
1455 | * CALCULATE INTERACTIONS * |
1456 | **************************/ |
1457 | |
1458 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1459 | { |
1460 | |
1461 | r00 = _mm_mul_ps(rsq00,rinv00); |
1462 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1463 | |
1464 | /* Compute parameters for interactions between i and j atoms */ |
1465 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1466 | vdwparam+vdwioffset0+vdwjidx0B, |
1467 | vdwparam+vdwioffset0+vdwjidx0C, |
1468 | vdwparam+vdwioffset0+vdwjidx0D, |
1469 | &c6_00,&c12_00); |
1470 | |
1471 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1472 | |
1473 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1474 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
1475 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
1476 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
1477 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
1478 | |
1479 | d = _mm_sub_ps(r00,rswitch); |
1480 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1481 | d2 = _mm_mul_ps(d,d); |
1482 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1483 | |
1484 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1485 | |
1486 | /* Evaluate switch function */ |
1487 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1488 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
1489 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1490 | |
1491 | fscal = fvdw; |
1492 | |
1493 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1494 | |
1495 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1496 | |
1497 | /* Calculate temporary vectorial force */ |
1498 | tx = _mm_mul_ps(fscal,dx00); |
1499 | ty = _mm_mul_ps(fscal,dy00); |
1500 | tz = _mm_mul_ps(fscal,dz00); |
1501 | |
1502 | /* Update vectorial force */ |
1503 | fix0 = _mm_add_ps(fix0,tx); |
1504 | fiy0 = _mm_add_ps(fiy0,ty); |
1505 | fiz0 = _mm_add_ps(fiz0,tz); |
1506 | |
1507 | fjx0 = _mm_add_ps(fjx0,tx); |
1508 | fjy0 = _mm_add_ps(fjy0,ty); |
1509 | fjz0 = _mm_add_ps(fjz0,tz); |
1510 | |
1511 | } |
1512 | |
1513 | /************************** |
1514 | * CALCULATE INTERACTIONS * |
1515 | **************************/ |
1516 | |
1517 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1518 | { |
1519 | |
1520 | r10 = _mm_mul_ps(rsq10,rinv10); |
1521 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1522 | |
1523 | /* Compute parameters for interactions between i and j atoms */ |
1524 | qq10 = _mm_mul_ps(iq1,jq0); |
1525 | |
1526 | /* EWALD ELECTROSTATICS */ |
1527 | |
1528 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1529 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1530 | ewitab = _mm_cvttps_epi32(ewrt); |
1531 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1532 | ewitab = _mm_slli_epi32(ewitab,2); |
1533 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1534 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1535 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1536 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1537 | _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); |
1538 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1539 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1540 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
1541 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1542 | |
1543 | d = _mm_sub_ps(r10,rswitch); |
1544 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1545 | d2 = _mm_mul_ps(d,d); |
1546 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1547 | |
1548 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1549 | |
1550 | /* Evaluate switch function */ |
1551 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1552 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) ); |
1553 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1554 | |
1555 | fscal = felec; |
1556 | |
1557 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1558 | |
1559 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1560 | |
1561 | /* Calculate temporary vectorial force */ |
1562 | tx = _mm_mul_ps(fscal,dx10); |
1563 | ty = _mm_mul_ps(fscal,dy10); |
1564 | tz = _mm_mul_ps(fscal,dz10); |
1565 | |
1566 | /* Update vectorial force */ |
1567 | fix1 = _mm_add_ps(fix1,tx); |
1568 | fiy1 = _mm_add_ps(fiy1,ty); |
1569 | fiz1 = _mm_add_ps(fiz1,tz); |
1570 | |
1571 | fjx0 = _mm_add_ps(fjx0,tx); |
1572 | fjy0 = _mm_add_ps(fjy0,ty); |
1573 | fjz0 = _mm_add_ps(fjz0,tz); |
1574 | |
1575 | } |
1576 | |
1577 | /************************** |
1578 | * CALCULATE INTERACTIONS * |
1579 | **************************/ |
1580 | |
1581 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1582 | { |
1583 | |
1584 | r20 = _mm_mul_ps(rsq20,rinv20); |
1585 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1586 | |
1587 | /* Compute parameters for interactions between i and j atoms */ |
1588 | qq20 = _mm_mul_ps(iq2,jq0); |
1589 | |
1590 | /* EWALD ELECTROSTATICS */ |
1591 | |
1592 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1593 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1594 | ewitab = _mm_cvttps_epi32(ewrt); |
1595 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1596 | ewitab = _mm_slli_epi32(ewitab,2); |
1597 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1598 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1599 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1600 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1601 | _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); |
1602 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1603 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1604 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
1605 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1606 | |
1607 | d = _mm_sub_ps(r20,rswitch); |
1608 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1609 | d2 = _mm_mul_ps(d,d); |
1610 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1611 | |
1612 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1613 | |
1614 | /* Evaluate switch function */ |
1615 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1616 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) ); |
1617 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1618 | |
1619 | fscal = felec; |
1620 | |
1621 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1622 | |
1623 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1624 | |
1625 | /* Calculate temporary vectorial force */ |
1626 | tx = _mm_mul_ps(fscal,dx20); |
1627 | ty = _mm_mul_ps(fscal,dy20); |
1628 | tz = _mm_mul_ps(fscal,dz20); |
1629 | |
1630 | /* Update vectorial force */ |
1631 | fix2 = _mm_add_ps(fix2,tx); |
1632 | fiy2 = _mm_add_ps(fiy2,ty); |
1633 | fiz2 = _mm_add_ps(fiz2,tz); |
1634 | |
1635 | fjx0 = _mm_add_ps(fjx0,tx); |
1636 | fjy0 = _mm_add_ps(fjy0,ty); |
1637 | fjz0 = _mm_add_ps(fjz0,tz); |
1638 | |
1639 | } |
1640 | |
1641 | /************************** |
1642 | * CALCULATE INTERACTIONS * |
1643 | **************************/ |
1644 | |
1645 | if (gmx_mm_any_lt(rsq30,rcutoff2)) |
1646 | { |
1647 | |
1648 | r30 = _mm_mul_ps(rsq30,rinv30); |
1649 | r30 = _mm_andnot_ps(dummy_mask,r30); |
1650 | |
1651 | /* Compute parameters for interactions between i and j atoms */ |
1652 | qq30 = _mm_mul_ps(iq3,jq0); |
1653 | |
1654 | /* EWALD ELECTROSTATICS */ |
1655 | |
1656 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1657 | ewrt = _mm_mul_ps(r30,ewtabscale); |
1658 | ewitab = _mm_cvttps_epi32(ewrt); |
1659 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1660 | ewitab = _mm_slli_epi32(ewitab,2); |
1661 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1662 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1663 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1664 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1665 | _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); |
1666 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1667 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1668 | velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec)); |
1669 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
1670 | |
1671 | d = _mm_sub_ps(r30,rswitch); |
1672 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1673 | d2 = _mm_mul_ps(d,d); |
1674 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1675 | |
1676 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1677 | |
1678 | /* Evaluate switch function */ |
1679 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1680 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) ); |
1681 | cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2); |
1682 | |
1683 | fscal = felec; |
1684 | |
1685 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1686 | |
1687 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1688 | |
1689 | /* Calculate temporary vectorial force */ |
1690 | tx = _mm_mul_ps(fscal,dx30); |
1691 | ty = _mm_mul_ps(fscal,dy30); |
1692 | tz = _mm_mul_ps(fscal,dz30); |
1693 | |
1694 | /* Update vectorial force */ |
1695 | fix3 = _mm_add_ps(fix3,tx); |
1696 | fiy3 = _mm_add_ps(fiy3,ty); |
1697 | fiz3 = _mm_add_ps(fiz3,tz); |
1698 | |
1699 | fjx0 = _mm_add_ps(fjx0,tx); |
1700 | fjy0 = _mm_add_ps(fjy0,ty); |
1701 | fjz0 = _mm_add_ps(fjz0,tz); |
1702 | |
1703 | } |
1704 | |
1705 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1706 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1707 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1708 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1709 | |
1710 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1711 | |
1712 | /* Inner loop uses 246 flops */ |
1713 | } |
1714 | |
1715 | /* End of innermost loop */ |
1716 | |
1717 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1718 | f+i_coord_offset,fshift+i_shift_offset); |
1719 | |
1720 | /* Increment number of inner iterations */ |
1721 | inneriter += j_index_end - j_index_start; |
1722 | |
1723 | /* Outer loop uses 24 flops */ |
1724 | } |
1725 | |
1726 | /* Increment number of outer iterations */ |
1727 | outeriter += nri; |
1728 | |
1729 | /* Update outer/inner flops */ |
1730 | |
1731 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*246)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*24 + inneriter *246; |
1732 | } |