File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_sse4_1_single.c |
Location: | line 175, 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 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
23 | * |
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25 | * consider that scientific software is very special. Version |
26 | * control is crucial - bugs must be traceable. We will be happy to |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water4-Water4 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_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 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
96 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
97 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
98 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
99 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
100 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
101 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
102 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
103 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
104 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
105 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
106 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
107 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
108 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
109 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
110 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
111 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
112 | real *charge; |
113 | int nvdwtype; |
114 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
115 | int *vdwtype; |
116 | real *vdwparam; |
117 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
118 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
119 | __m128 dummy_mask,cutoff_mask; |
120 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
121 | __m128 one = _mm_set1_ps(1.0); |
122 | __m128 two = _mm_set1_ps(2.0); |
123 | x = xx[0]; |
124 | f = ff[0]; |
125 | |
126 | nri = nlist->nri; |
127 | iinr = nlist->iinr; |
128 | jindex = nlist->jindex; |
129 | jjnr = nlist->jjnr; |
130 | shiftidx = nlist->shift; |
131 | gid = nlist->gid; |
132 | shiftvec = fr->shift_vec[0]; |
133 | fshift = fr->fshift[0]; |
134 | facel = _mm_set1_ps(fr->epsfac); |
135 | charge = mdatoms->chargeA; |
136 | krf = _mm_set1_ps(fr->ic->k_rf); |
137 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
138 | crf = _mm_set1_ps(fr->ic->c_rf); |
139 | nvdwtype = fr->ntype; |
140 | vdwparam = fr->nbfp; |
141 | vdwtype = mdatoms->typeA; |
142 | |
143 | /* Setup water-specific parameters */ |
144 | inr = nlist->iinr[0]; |
145 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
146 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
147 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
148 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
149 | |
150 | jq1 = _mm_set1_ps(charge[inr+1]); |
151 | jq2 = _mm_set1_ps(charge[inr+2]); |
152 | jq3 = _mm_set1_ps(charge[inr+3]); |
153 | vdwjidx0A = 2*vdwtype[inr+0]; |
154 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
155 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
156 | qq11 = _mm_mul_ps(iq1,jq1); |
157 | qq12 = _mm_mul_ps(iq1,jq2); |
158 | qq13 = _mm_mul_ps(iq1,jq3); |
159 | qq21 = _mm_mul_ps(iq2,jq1); |
160 | qq22 = _mm_mul_ps(iq2,jq2); |
161 | qq23 = _mm_mul_ps(iq2,jq3); |
162 | qq31 = _mm_mul_ps(iq3,jq1); |
163 | qq32 = _mm_mul_ps(iq3,jq2); |
164 | qq33 = _mm_mul_ps(iq3,jq3); |
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; |
Value stored to 'jnrA' is never read | |
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_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
205 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
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 | fix3 = _mm_setzero_ps(); |
217 | fiy3 = _mm_setzero_ps(); |
218 | fiz3 = _mm_setzero_ps(); |
219 | |
220 | /* Reset potential sums */ |
221 | velecsum = _mm_setzero_ps(); |
222 | vvdwsum = _mm_setzero_ps(); |
223 | |
224 | /* Start inner kernel loop */ |
225 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
226 | { |
227 | |
228 | /* Get j neighbor index, and coordinate index */ |
229 | jnrA = jjnr[jidx]; |
230 | jnrB = jjnr[jidx+1]; |
231 | jnrC = jjnr[jidx+2]; |
232 | jnrD = jjnr[jidx+3]; |
233 | j_coord_offsetA = DIM3*jnrA; |
234 | j_coord_offsetB = DIM3*jnrB; |
235 | j_coord_offsetC = DIM3*jnrC; |
236 | j_coord_offsetD = DIM3*jnrD; |
237 | |
238 | /* load j atom coordinates */ |
239 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
240 | x+j_coord_offsetC,x+j_coord_offsetD, |
241 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
242 | &jy2,&jz2,&jx3,&jy3,&jz3); |
243 | |
244 | /* Calculate displacement vector */ |
245 | dx00 = _mm_sub_ps(ix0,jx0); |
246 | dy00 = _mm_sub_ps(iy0,jy0); |
247 | dz00 = _mm_sub_ps(iz0,jz0); |
248 | dx11 = _mm_sub_ps(ix1,jx1); |
249 | dy11 = _mm_sub_ps(iy1,jy1); |
250 | dz11 = _mm_sub_ps(iz1,jz1); |
251 | dx12 = _mm_sub_ps(ix1,jx2); |
252 | dy12 = _mm_sub_ps(iy1,jy2); |
253 | dz12 = _mm_sub_ps(iz1,jz2); |
254 | dx13 = _mm_sub_ps(ix1,jx3); |
255 | dy13 = _mm_sub_ps(iy1,jy3); |
256 | dz13 = _mm_sub_ps(iz1,jz3); |
257 | dx21 = _mm_sub_ps(ix2,jx1); |
258 | dy21 = _mm_sub_ps(iy2,jy1); |
259 | dz21 = _mm_sub_ps(iz2,jz1); |
260 | dx22 = _mm_sub_ps(ix2,jx2); |
261 | dy22 = _mm_sub_ps(iy2,jy2); |
262 | dz22 = _mm_sub_ps(iz2,jz2); |
263 | dx23 = _mm_sub_ps(ix2,jx3); |
264 | dy23 = _mm_sub_ps(iy2,jy3); |
265 | dz23 = _mm_sub_ps(iz2,jz3); |
266 | dx31 = _mm_sub_ps(ix3,jx1); |
267 | dy31 = _mm_sub_ps(iy3,jy1); |
268 | dz31 = _mm_sub_ps(iz3,jz1); |
269 | dx32 = _mm_sub_ps(ix3,jx2); |
270 | dy32 = _mm_sub_ps(iy3,jy2); |
271 | dz32 = _mm_sub_ps(iz3,jz2); |
272 | dx33 = _mm_sub_ps(ix3,jx3); |
273 | dy33 = _mm_sub_ps(iy3,jy3); |
274 | dz33 = _mm_sub_ps(iz3,jz3); |
275 | |
276 | /* Calculate squared distance and things based on it */ |
277 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
278 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
279 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
280 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
281 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
282 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
283 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
284 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
285 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
286 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
287 | |
288 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
289 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
290 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
291 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
292 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
293 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
294 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
295 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
296 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
297 | |
298 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
299 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
300 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
301 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
302 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
303 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
304 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
305 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
306 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
307 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
308 | |
309 | fjx0 = _mm_setzero_ps(); |
310 | fjy0 = _mm_setzero_ps(); |
311 | fjz0 = _mm_setzero_ps(); |
312 | fjx1 = _mm_setzero_ps(); |
313 | fjy1 = _mm_setzero_ps(); |
314 | fjz1 = _mm_setzero_ps(); |
315 | fjx2 = _mm_setzero_ps(); |
316 | fjy2 = _mm_setzero_ps(); |
317 | fjz2 = _mm_setzero_ps(); |
318 | fjx3 = _mm_setzero_ps(); |
319 | fjy3 = _mm_setzero_ps(); |
320 | fjz3 = _mm_setzero_ps(); |
321 | |
322 | /************************** |
323 | * CALCULATE INTERACTIONS * |
324 | **************************/ |
325 | |
326 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
327 | { |
328 | |
329 | /* LENNARD-JONES DISPERSION/REPULSION */ |
330 | |
331 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
332 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
333 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
334 | 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) , |
335 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
336 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
337 | |
338 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
339 | |
340 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
341 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
342 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
343 | |
344 | fscal = fvdw; |
345 | |
346 | fscal = _mm_and_ps(fscal,cutoff_mask); |
347 | |
348 | /* Calculate temporary vectorial force */ |
349 | tx = _mm_mul_ps(fscal,dx00); |
350 | ty = _mm_mul_ps(fscal,dy00); |
351 | tz = _mm_mul_ps(fscal,dz00); |
352 | |
353 | /* Update vectorial force */ |
354 | fix0 = _mm_add_ps(fix0,tx); |
355 | fiy0 = _mm_add_ps(fiy0,ty); |
356 | fiz0 = _mm_add_ps(fiz0,tz); |
357 | |
358 | fjx0 = _mm_add_ps(fjx0,tx); |
359 | fjy0 = _mm_add_ps(fjy0,ty); |
360 | fjz0 = _mm_add_ps(fjz0,tz); |
361 | |
362 | } |
363 | |
364 | /************************** |
365 | * CALCULATE INTERACTIONS * |
366 | **************************/ |
367 | |
368 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
369 | { |
370 | |
371 | /* REACTION-FIELD ELECTROSTATICS */ |
372 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
373 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
374 | |
375 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
376 | |
377 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
378 | velec = _mm_and_ps(velec,cutoff_mask); |
379 | velecsum = _mm_add_ps(velecsum,velec); |
380 | |
381 | fscal = felec; |
382 | |
383 | fscal = _mm_and_ps(fscal,cutoff_mask); |
384 | |
385 | /* Calculate temporary vectorial force */ |
386 | tx = _mm_mul_ps(fscal,dx11); |
387 | ty = _mm_mul_ps(fscal,dy11); |
388 | tz = _mm_mul_ps(fscal,dz11); |
389 | |
390 | /* Update vectorial force */ |
391 | fix1 = _mm_add_ps(fix1,tx); |
392 | fiy1 = _mm_add_ps(fiy1,ty); |
393 | fiz1 = _mm_add_ps(fiz1,tz); |
394 | |
395 | fjx1 = _mm_add_ps(fjx1,tx); |
396 | fjy1 = _mm_add_ps(fjy1,ty); |
397 | fjz1 = _mm_add_ps(fjz1,tz); |
398 | |
399 | } |
400 | |
401 | /************************** |
402 | * CALCULATE INTERACTIONS * |
403 | **************************/ |
404 | |
405 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
406 | { |
407 | |
408 | /* REACTION-FIELD ELECTROSTATICS */ |
409 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
410 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
411 | |
412 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
413 | |
414 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
415 | velec = _mm_and_ps(velec,cutoff_mask); |
416 | velecsum = _mm_add_ps(velecsum,velec); |
417 | |
418 | fscal = felec; |
419 | |
420 | fscal = _mm_and_ps(fscal,cutoff_mask); |
421 | |
422 | /* Calculate temporary vectorial force */ |
423 | tx = _mm_mul_ps(fscal,dx12); |
424 | ty = _mm_mul_ps(fscal,dy12); |
425 | tz = _mm_mul_ps(fscal,dz12); |
426 | |
427 | /* Update vectorial force */ |
428 | fix1 = _mm_add_ps(fix1,tx); |
429 | fiy1 = _mm_add_ps(fiy1,ty); |
430 | fiz1 = _mm_add_ps(fiz1,tz); |
431 | |
432 | fjx2 = _mm_add_ps(fjx2,tx); |
433 | fjy2 = _mm_add_ps(fjy2,ty); |
434 | fjz2 = _mm_add_ps(fjz2,tz); |
435 | |
436 | } |
437 | |
438 | /************************** |
439 | * CALCULATE INTERACTIONS * |
440 | **************************/ |
441 | |
442 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
443 | { |
444 | |
445 | /* REACTION-FIELD ELECTROSTATICS */ |
446 | velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf)); |
447 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
448 | |
449 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
450 | |
451 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
452 | velec = _mm_and_ps(velec,cutoff_mask); |
453 | velecsum = _mm_add_ps(velecsum,velec); |
454 | |
455 | fscal = felec; |
456 | |
457 | fscal = _mm_and_ps(fscal,cutoff_mask); |
458 | |
459 | /* Calculate temporary vectorial force */ |
460 | tx = _mm_mul_ps(fscal,dx13); |
461 | ty = _mm_mul_ps(fscal,dy13); |
462 | tz = _mm_mul_ps(fscal,dz13); |
463 | |
464 | /* Update vectorial force */ |
465 | fix1 = _mm_add_ps(fix1,tx); |
466 | fiy1 = _mm_add_ps(fiy1,ty); |
467 | fiz1 = _mm_add_ps(fiz1,tz); |
468 | |
469 | fjx3 = _mm_add_ps(fjx3,tx); |
470 | fjy3 = _mm_add_ps(fjy3,ty); |
471 | fjz3 = _mm_add_ps(fjz3,tz); |
472 | |
473 | } |
474 | |
475 | /************************** |
476 | * CALCULATE INTERACTIONS * |
477 | **************************/ |
478 | |
479 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
480 | { |
481 | |
482 | /* REACTION-FIELD ELECTROSTATICS */ |
483 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
484 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
485 | |
486 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
487 | |
488 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
489 | velec = _mm_and_ps(velec,cutoff_mask); |
490 | velecsum = _mm_add_ps(velecsum,velec); |
491 | |
492 | fscal = felec; |
493 | |
494 | fscal = _mm_and_ps(fscal,cutoff_mask); |
495 | |
496 | /* Calculate temporary vectorial force */ |
497 | tx = _mm_mul_ps(fscal,dx21); |
498 | ty = _mm_mul_ps(fscal,dy21); |
499 | tz = _mm_mul_ps(fscal,dz21); |
500 | |
501 | /* Update vectorial force */ |
502 | fix2 = _mm_add_ps(fix2,tx); |
503 | fiy2 = _mm_add_ps(fiy2,ty); |
504 | fiz2 = _mm_add_ps(fiz2,tz); |
505 | |
506 | fjx1 = _mm_add_ps(fjx1,tx); |
507 | fjy1 = _mm_add_ps(fjy1,ty); |
508 | fjz1 = _mm_add_ps(fjz1,tz); |
509 | |
510 | } |
511 | |
512 | /************************** |
513 | * CALCULATE INTERACTIONS * |
514 | **************************/ |
515 | |
516 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
517 | { |
518 | |
519 | /* REACTION-FIELD ELECTROSTATICS */ |
520 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
521 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
522 | |
523 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
524 | |
525 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
526 | velec = _mm_and_ps(velec,cutoff_mask); |
527 | velecsum = _mm_add_ps(velecsum,velec); |
528 | |
529 | fscal = felec; |
530 | |
531 | fscal = _mm_and_ps(fscal,cutoff_mask); |
532 | |
533 | /* Calculate temporary vectorial force */ |
534 | tx = _mm_mul_ps(fscal,dx22); |
535 | ty = _mm_mul_ps(fscal,dy22); |
536 | tz = _mm_mul_ps(fscal,dz22); |
537 | |
538 | /* Update vectorial force */ |
539 | fix2 = _mm_add_ps(fix2,tx); |
540 | fiy2 = _mm_add_ps(fiy2,ty); |
541 | fiz2 = _mm_add_ps(fiz2,tz); |
542 | |
543 | fjx2 = _mm_add_ps(fjx2,tx); |
544 | fjy2 = _mm_add_ps(fjy2,ty); |
545 | fjz2 = _mm_add_ps(fjz2,tz); |
546 | |
547 | } |
548 | |
549 | /************************** |
550 | * CALCULATE INTERACTIONS * |
551 | **************************/ |
552 | |
553 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
554 | { |
555 | |
556 | /* REACTION-FIELD ELECTROSTATICS */ |
557 | velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf)); |
558 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
559 | |
560 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
561 | |
562 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
563 | velec = _mm_and_ps(velec,cutoff_mask); |
564 | velecsum = _mm_add_ps(velecsum,velec); |
565 | |
566 | fscal = felec; |
567 | |
568 | fscal = _mm_and_ps(fscal,cutoff_mask); |
569 | |
570 | /* Calculate temporary vectorial force */ |
571 | tx = _mm_mul_ps(fscal,dx23); |
572 | ty = _mm_mul_ps(fscal,dy23); |
573 | tz = _mm_mul_ps(fscal,dz23); |
574 | |
575 | /* Update vectorial force */ |
576 | fix2 = _mm_add_ps(fix2,tx); |
577 | fiy2 = _mm_add_ps(fiy2,ty); |
578 | fiz2 = _mm_add_ps(fiz2,tz); |
579 | |
580 | fjx3 = _mm_add_ps(fjx3,tx); |
581 | fjy3 = _mm_add_ps(fjy3,ty); |
582 | fjz3 = _mm_add_ps(fjz3,tz); |
583 | |
584 | } |
585 | |
586 | /************************** |
587 | * CALCULATE INTERACTIONS * |
588 | **************************/ |
589 | |
590 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
591 | { |
592 | |
593 | /* REACTION-FIELD ELECTROSTATICS */ |
594 | velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf)); |
595 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
596 | |
597 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
598 | |
599 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
600 | velec = _mm_and_ps(velec,cutoff_mask); |
601 | velecsum = _mm_add_ps(velecsum,velec); |
602 | |
603 | fscal = felec; |
604 | |
605 | fscal = _mm_and_ps(fscal,cutoff_mask); |
606 | |
607 | /* Calculate temporary vectorial force */ |
608 | tx = _mm_mul_ps(fscal,dx31); |
609 | ty = _mm_mul_ps(fscal,dy31); |
610 | tz = _mm_mul_ps(fscal,dz31); |
611 | |
612 | /* Update vectorial force */ |
613 | fix3 = _mm_add_ps(fix3,tx); |
614 | fiy3 = _mm_add_ps(fiy3,ty); |
615 | fiz3 = _mm_add_ps(fiz3,tz); |
616 | |
617 | fjx1 = _mm_add_ps(fjx1,tx); |
618 | fjy1 = _mm_add_ps(fjy1,ty); |
619 | fjz1 = _mm_add_ps(fjz1,tz); |
620 | |
621 | } |
622 | |
623 | /************************** |
624 | * CALCULATE INTERACTIONS * |
625 | **************************/ |
626 | |
627 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
628 | { |
629 | |
630 | /* REACTION-FIELD ELECTROSTATICS */ |
631 | velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf)); |
632 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
633 | |
634 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
635 | |
636 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
637 | velec = _mm_and_ps(velec,cutoff_mask); |
638 | velecsum = _mm_add_ps(velecsum,velec); |
639 | |
640 | fscal = felec; |
641 | |
642 | fscal = _mm_and_ps(fscal,cutoff_mask); |
643 | |
644 | /* Calculate temporary vectorial force */ |
645 | tx = _mm_mul_ps(fscal,dx32); |
646 | ty = _mm_mul_ps(fscal,dy32); |
647 | tz = _mm_mul_ps(fscal,dz32); |
648 | |
649 | /* Update vectorial force */ |
650 | fix3 = _mm_add_ps(fix3,tx); |
651 | fiy3 = _mm_add_ps(fiy3,ty); |
652 | fiz3 = _mm_add_ps(fiz3,tz); |
653 | |
654 | fjx2 = _mm_add_ps(fjx2,tx); |
655 | fjy2 = _mm_add_ps(fjy2,ty); |
656 | fjz2 = _mm_add_ps(fjz2,tz); |
657 | |
658 | } |
659 | |
660 | /************************** |
661 | * CALCULATE INTERACTIONS * |
662 | **************************/ |
663 | |
664 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
665 | { |
666 | |
667 | /* REACTION-FIELD ELECTROSTATICS */ |
668 | velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf)); |
669 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
670 | |
671 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
672 | |
673 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
674 | velec = _mm_and_ps(velec,cutoff_mask); |
675 | velecsum = _mm_add_ps(velecsum,velec); |
676 | |
677 | fscal = felec; |
678 | |
679 | fscal = _mm_and_ps(fscal,cutoff_mask); |
680 | |
681 | /* Calculate temporary vectorial force */ |
682 | tx = _mm_mul_ps(fscal,dx33); |
683 | ty = _mm_mul_ps(fscal,dy33); |
684 | tz = _mm_mul_ps(fscal,dz33); |
685 | |
686 | /* Update vectorial force */ |
687 | fix3 = _mm_add_ps(fix3,tx); |
688 | fiy3 = _mm_add_ps(fiy3,ty); |
689 | fiz3 = _mm_add_ps(fiz3,tz); |
690 | |
691 | fjx3 = _mm_add_ps(fjx3,tx); |
692 | fjy3 = _mm_add_ps(fjy3,ty); |
693 | fjz3 = _mm_add_ps(fjz3,tz); |
694 | |
695 | } |
696 | |
697 | fjptrA = f+j_coord_offsetA; |
698 | fjptrB = f+j_coord_offsetB; |
699 | fjptrC = f+j_coord_offsetC; |
700 | fjptrD = f+j_coord_offsetD; |
701 | |
702 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
703 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
704 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
705 | |
706 | /* Inner loop uses 368 flops */ |
707 | } |
708 | |
709 | if(jidx<j_index_end) |
710 | { |
711 | |
712 | /* Get j neighbor index, and coordinate index */ |
713 | jnrlistA = jjnr[jidx]; |
714 | jnrlistB = jjnr[jidx+1]; |
715 | jnrlistC = jjnr[jidx+2]; |
716 | jnrlistD = jjnr[jidx+3]; |
717 | /* Sign of each element will be negative for non-real atoms. |
718 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
719 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
720 | */ |
721 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
722 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
723 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
724 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
725 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
726 | j_coord_offsetA = DIM3*jnrA; |
727 | j_coord_offsetB = DIM3*jnrB; |
728 | j_coord_offsetC = DIM3*jnrC; |
729 | j_coord_offsetD = DIM3*jnrD; |
730 | |
731 | /* load j atom coordinates */ |
732 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
733 | x+j_coord_offsetC,x+j_coord_offsetD, |
734 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
735 | &jy2,&jz2,&jx3,&jy3,&jz3); |
736 | |
737 | /* Calculate displacement vector */ |
738 | dx00 = _mm_sub_ps(ix0,jx0); |
739 | dy00 = _mm_sub_ps(iy0,jy0); |
740 | dz00 = _mm_sub_ps(iz0,jz0); |
741 | dx11 = _mm_sub_ps(ix1,jx1); |
742 | dy11 = _mm_sub_ps(iy1,jy1); |
743 | dz11 = _mm_sub_ps(iz1,jz1); |
744 | dx12 = _mm_sub_ps(ix1,jx2); |
745 | dy12 = _mm_sub_ps(iy1,jy2); |
746 | dz12 = _mm_sub_ps(iz1,jz2); |
747 | dx13 = _mm_sub_ps(ix1,jx3); |
748 | dy13 = _mm_sub_ps(iy1,jy3); |
749 | dz13 = _mm_sub_ps(iz1,jz3); |
750 | dx21 = _mm_sub_ps(ix2,jx1); |
751 | dy21 = _mm_sub_ps(iy2,jy1); |
752 | dz21 = _mm_sub_ps(iz2,jz1); |
753 | dx22 = _mm_sub_ps(ix2,jx2); |
754 | dy22 = _mm_sub_ps(iy2,jy2); |
755 | dz22 = _mm_sub_ps(iz2,jz2); |
756 | dx23 = _mm_sub_ps(ix2,jx3); |
757 | dy23 = _mm_sub_ps(iy2,jy3); |
758 | dz23 = _mm_sub_ps(iz2,jz3); |
759 | dx31 = _mm_sub_ps(ix3,jx1); |
760 | dy31 = _mm_sub_ps(iy3,jy1); |
761 | dz31 = _mm_sub_ps(iz3,jz1); |
762 | dx32 = _mm_sub_ps(ix3,jx2); |
763 | dy32 = _mm_sub_ps(iy3,jy2); |
764 | dz32 = _mm_sub_ps(iz3,jz2); |
765 | dx33 = _mm_sub_ps(ix3,jx3); |
766 | dy33 = _mm_sub_ps(iy3,jy3); |
767 | dz33 = _mm_sub_ps(iz3,jz3); |
768 | |
769 | /* Calculate squared distance and things based on it */ |
770 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
771 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
772 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
773 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
774 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
775 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
776 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
777 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
778 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
779 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
780 | |
781 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
782 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
783 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
784 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
785 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
786 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
787 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
788 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
789 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
790 | |
791 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
792 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
793 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
794 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
795 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
796 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
797 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
798 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
799 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
800 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
801 | |
802 | fjx0 = _mm_setzero_ps(); |
803 | fjy0 = _mm_setzero_ps(); |
804 | fjz0 = _mm_setzero_ps(); |
805 | fjx1 = _mm_setzero_ps(); |
806 | fjy1 = _mm_setzero_ps(); |
807 | fjz1 = _mm_setzero_ps(); |
808 | fjx2 = _mm_setzero_ps(); |
809 | fjy2 = _mm_setzero_ps(); |
810 | fjz2 = _mm_setzero_ps(); |
811 | fjx3 = _mm_setzero_ps(); |
812 | fjy3 = _mm_setzero_ps(); |
813 | fjz3 = _mm_setzero_ps(); |
814 | |
815 | /************************** |
816 | * CALCULATE INTERACTIONS * |
817 | **************************/ |
818 | |
819 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
820 | { |
821 | |
822 | /* LENNARD-JONES DISPERSION/REPULSION */ |
823 | |
824 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
825 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
826 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
827 | 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) , |
828 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
829 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
830 | |
831 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
832 | |
833 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
834 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
835 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
836 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
837 | |
838 | fscal = fvdw; |
839 | |
840 | fscal = _mm_and_ps(fscal,cutoff_mask); |
841 | |
842 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
843 | |
844 | /* Calculate temporary vectorial force */ |
845 | tx = _mm_mul_ps(fscal,dx00); |
846 | ty = _mm_mul_ps(fscal,dy00); |
847 | tz = _mm_mul_ps(fscal,dz00); |
848 | |
849 | /* Update vectorial force */ |
850 | fix0 = _mm_add_ps(fix0,tx); |
851 | fiy0 = _mm_add_ps(fiy0,ty); |
852 | fiz0 = _mm_add_ps(fiz0,tz); |
853 | |
854 | fjx0 = _mm_add_ps(fjx0,tx); |
855 | fjy0 = _mm_add_ps(fjy0,ty); |
856 | fjz0 = _mm_add_ps(fjz0,tz); |
857 | |
858 | } |
859 | |
860 | /************************** |
861 | * CALCULATE INTERACTIONS * |
862 | **************************/ |
863 | |
864 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
865 | { |
866 | |
867 | /* REACTION-FIELD ELECTROSTATICS */ |
868 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
869 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
870 | |
871 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
872 | |
873 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
874 | velec = _mm_and_ps(velec,cutoff_mask); |
875 | velec = _mm_andnot_ps(dummy_mask,velec); |
876 | velecsum = _mm_add_ps(velecsum,velec); |
877 | |
878 | fscal = felec; |
879 | |
880 | fscal = _mm_and_ps(fscal,cutoff_mask); |
881 | |
882 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
883 | |
884 | /* Calculate temporary vectorial force */ |
885 | tx = _mm_mul_ps(fscal,dx11); |
886 | ty = _mm_mul_ps(fscal,dy11); |
887 | tz = _mm_mul_ps(fscal,dz11); |
888 | |
889 | /* Update vectorial force */ |
890 | fix1 = _mm_add_ps(fix1,tx); |
891 | fiy1 = _mm_add_ps(fiy1,ty); |
892 | fiz1 = _mm_add_ps(fiz1,tz); |
893 | |
894 | fjx1 = _mm_add_ps(fjx1,tx); |
895 | fjy1 = _mm_add_ps(fjy1,ty); |
896 | fjz1 = _mm_add_ps(fjz1,tz); |
897 | |
898 | } |
899 | |
900 | /************************** |
901 | * CALCULATE INTERACTIONS * |
902 | **************************/ |
903 | |
904 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
905 | { |
906 | |
907 | /* REACTION-FIELD ELECTROSTATICS */ |
908 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
909 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
910 | |
911 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
912 | |
913 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
914 | velec = _mm_and_ps(velec,cutoff_mask); |
915 | velec = _mm_andnot_ps(dummy_mask,velec); |
916 | velecsum = _mm_add_ps(velecsum,velec); |
917 | |
918 | fscal = felec; |
919 | |
920 | fscal = _mm_and_ps(fscal,cutoff_mask); |
921 | |
922 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
923 | |
924 | /* Calculate temporary vectorial force */ |
925 | tx = _mm_mul_ps(fscal,dx12); |
926 | ty = _mm_mul_ps(fscal,dy12); |
927 | tz = _mm_mul_ps(fscal,dz12); |
928 | |
929 | /* Update vectorial force */ |
930 | fix1 = _mm_add_ps(fix1,tx); |
931 | fiy1 = _mm_add_ps(fiy1,ty); |
932 | fiz1 = _mm_add_ps(fiz1,tz); |
933 | |
934 | fjx2 = _mm_add_ps(fjx2,tx); |
935 | fjy2 = _mm_add_ps(fjy2,ty); |
936 | fjz2 = _mm_add_ps(fjz2,tz); |
937 | |
938 | } |
939 | |
940 | /************************** |
941 | * CALCULATE INTERACTIONS * |
942 | **************************/ |
943 | |
944 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
945 | { |
946 | |
947 | /* REACTION-FIELD ELECTROSTATICS */ |
948 | velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf)); |
949 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
950 | |
951 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
952 | |
953 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
954 | velec = _mm_and_ps(velec,cutoff_mask); |
955 | velec = _mm_andnot_ps(dummy_mask,velec); |
956 | velecsum = _mm_add_ps(velecsum,velec); |
957 | |
958 | fscal = felec; |
959 | |
960 | fscal = _mm_and_ps(fscal,cutoff_mask); |
961 | |
962 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
963 | |
964 | /* Calculate temporary vectorial force */ |
965 | tx = _mm_mul_ps(fscal,dx13); |
966 | ty = _mm_mul_ps(fscal,dy13); |
967 | tz = _mm_mul_ps(fscal,dz13); |
968 | |
969 | /* Update vectorial force */ |
970 | fix1 = _mm_add_ps(fix1,tx); |
971 | fiy1 = _mm_add_ps(fiy1,ty); |
972 | fiz1 = _mm_add_ps(fiz1,tz); |
973 | |
974 | fjx3 = _mm_add_ps(fjx3,tx); |
975 | fjy3 = _mm_add_ps(fjy3,ty); |
976 | fjz3 = _mm_add_ps(fjz3,tz); |
977 | |
978 | } |
979 | |
980 | /************************** |
981 | * CALCULATE INTERACTIONS * |
982 | **************************/ |
983 | |
984 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
985 | { |
986 | |
987 | /* REACTION-FIELD ELECTROSTATICS */ |
988 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
989 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
990 | |
991 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
992 | |
993 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
994 | velec = _mm_and_ps(velec,cutoff_mask); |
995 | velec = _mm_andnot_ps(dummy_mask,velec); |
996 | velecsum = _mm_add_ps(velecsum,velec); |
997 | |
998 | fscal = felec; |
999 | |
1000 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1001 | |
1002 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1003 | |
1004 | /* Calculate temporary vectorial force */ |
1005 | tx = _mm_mul_ps(fscal,dx21); |
1006 | ty = _mm_mul_ps(fscal,dy21); |
1007 | tz = _mm_mul_ps(fscal,dz21); |
1008 | |
1009 | /* Update vectorial force */ |
1010 | fix2 = _mm_add_ps(fix2,tx); |
1011 | fiy2 = _mm_add_ps(fiy2,ty); |
1012 | fiz2 = _mm_add_ps(fiz2,tz); |
1013 | |
1014 | fjx1 = _mm_add_ps(fjx1,tx); |
1015 | fjy1 = _mm_add_ps(fjy1,ty); |
1016 | fjz1 = _mm_add_ps(fjz1,tz); |
1017 | |
1018 | } |
1019 | |
1020 | /************************** |
1021 | * CALCULATE INTERACTIONS * |
1022 | **************************/ |
1023 | |
1024 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1025 | { |
1026 | |
1027 | /* REACTION-FIELD ELECTROSTATICS */ |
1028 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
1029 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
1030 | |
1031 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1032 | |
1033 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1034 | velec = _mm_and_ps(velec,cutoff_mask); |
1035 | velec = _mm_andnot_ps(dummy_mask,velec); |
1036 | velecsum = _mm_add_ps(velecsum,velec); |
1037 | |
1038 | fscal = felec; |
1039 | |
1040 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1041 | |
1042 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1043 | |
1044 | /* Calculate temporary vectorial force */ |
1045 | tx = _mm_mul_ps(fscal,dx22); |
1046 | ty = _mm_mul_ps(fscal,dy22); |
1047 | tz = _mm_mul_ps(fscal,dz22); |
1048 | |
1049 | /* Update vectorial force */ |
1050 | fix2 = _mm_add_ps(fix2,tx); |
1051 | fiy2 = _mm_add_ps(fiy2,ty); |
1052 | fiz2 = _mm_add_ps(fiz2,tz); |
1053 | |
1054 | fjx2 = _mm_add_ps(fjx2,tx); |
1055 | fjy2 = _mm_add_ps(fjy2,ty); |
1056 | fjz2 = _mm_add_ps(fjz2,tz); |
1057 | |
1058 | } |
1059 | |
1060 | /************************** |
1061 | * CALCULATE INTERACTIONS * |
1062 | **************************/ |
1063 | |
1064 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
1065 | { |
1066 | |
1067 | /* REACTION-FIELD ELECTROSTATICS */ |
1068 | velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf)); |
1069 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
1070 | |
1071 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
1072 | |
1073 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1074 | velec = _mm_and_ps(velec,cutoff_mask); |
1075 | velec = _mm_andnot_ps(dummy_mask,velec); |
1076 | velecsum = _mm_add_ps(velecsum,velec); |
1077 | |
1078 | fscal = felec; |
1079 | |
1080 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1081 | |
1082 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1083 | |
1084 | /* Calculate temporary vectorial force */ |
1085 | tx = _mm_mul_ps(fscal,dx23); |
1086 | ty = _mm_mul_ps(fscal,dy23); |
1087 | tz = _mm_mul_ps(fscal,dz23); |
1088 | |
1089 | /* Update vectorial force */ |
1090 | fix2 = _mm_add_ps(fix2,tx); |
1091 | fiy2 = _mm_add_ps(fiy2,ty); |
1092 | fiz2 = _mm_add_ps(fiz2,tz); |
1093 | |
1094 | fjx3 = _mm_add_ps(fjx3,tx); |
1095 | fjy3 = _mm_add_ps(fjy3,ty); |
1096 | fjz3 = _mm_add_ps(fjz3,tz); |
1097 | |
1098 | } |
1099 | |
1100 | /************************** |
1101 | * CALCULATE INTERACTIONS * |
1102 | **************************/ |
1103 | |
1104 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
1105 | { |
1106 | |
1107 | /* REACTION-FIELD ELECTROSTATICS */ |
1108 | velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf)); |
1109 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
1110 | |
1111 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
1112 | |
1113 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1114 | velec = _mm_and_ps(velec,cutoff_mask); |
1115 | velec = _mm_andnot_ps(dummy_mask,velec); |
1116 | velecsum = _mm_add_ps(velecsum,velec); |
1117 | |
1118 | fscal = felec; |
1119 | |
1120 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1121 | |
1122 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1123 | |
1124 | /* Calculate temporary vectorial force */ |
1125 | tx = _mm_mul_ps(fscal,dx31); |
1126 | ty = _mm_mul_ps(fscal,dy31); |
1127 | tz = _mm_mul_ps(fscal,dz31); |
1128 | |
1129 | /* Update vectorial force */ |
1130 | fix3 = _mm_add_ps(fix3,tx); |
1131 | fiy3 = _mm_add_ps(fiy3,ty); |
1132 | fiz3 = _mm_add_ps(fiz3,tz); |
1133 | |
1134 | fjx1 = _mm_add_ps(fjx1,tx); |
1135 | fjy1 = _mm_add_ps(fjy1,ty); |
1136 | fjz1 = _mm_add_ps(fjz1,tz); |
1137 | |
1138 | } |
1139 | |
1140 | /************************** |
1141 | * CALCULATE INTERACTIONS * |
1142 | **************************/ |
1143 | |
1144 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
1145 | { |
1146 | |
1147 | /* REACTION-FIELD ELECTROSTATICS */ |
1148 | velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf)); |
1149 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
1150 | |
1151 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
1152 | |
1153 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1154 | velec = _mm_and_ps(velec,cutoff_mask); |
1155 | velec = _mm_andnot_ps(dummy_mask,velec); |
1156 | velecsum = _mm_add_ps(velecsum,velec); |
1157 | |
1158 | fscal = felec; |
1159 | |
1160 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1161 | |
1162 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1163 | |
1164 | /* Calculate temporary vectorial force */ |
1165 | tx = _mm_mul_ps(fscal,dx32); |
1166 | ty = _mm_mul_ps(fscal,dy32); |
1167 | tz = _mm_mul_ps(fscal,dz32); |
1168 | |
1169 | /* Update vectorial force */ |
1170 | fix3 = _mm_add_ps(fix3,tx); |
1171 | fiy3 = _mm_add_ps(fiy3,ty); |
1172 | fiz3 = _mm_add_ps(fiz3,tz); |
1173 | |
1174 | fjx2 = _mm_add_ps(fjx2,tx); |
1175 | fjy2 = _mm_add_ps(fjy2,ty); |
1176 | fjz2 = _mm_add_ps(fjz2,tz); |
1177 | |
1178 | } |
1179 | |
1180 | /************************** |
1181 | * CALCULATE INTERACTIONS * |
1182 | **************************/ |
1183 | |
1184 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
1185 | { |
1186 | |
1187 | /* REACTION-FIELD ELECTROSTATICS */ |
1188 | velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf)); |
1189 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
1190 | |
1191 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
1192 | |
1193 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1194 | velec = _mm_and_ps(velec,cutoff_mask); |
1195 | velec = _mm_andnot_ps(dummy_mask,velec); |
1196 | velecsum = _mm_add_ps(velecsum,velec); |
1197 | |
1198 | fscal = felec; |
1199 | |
1200 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1201 | |
1202 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1203 | |
1204 | /* Calculate temporary vectorial force */ |
1205 | tx = _mm_mul_ps(fscal,dx33); |
1206 | ty = _mm_mul_ps(fscal,dy33); |
1207 | tz = _mm_mul_ps(fscal,dz33); |
1208 | |
1209 | /* Update vectorial force */ |
1210 | fix3 = _mm_add_ps(fix3,tx); |
1211 | fiy3 = _mm_add_ps(fiy3,ty); |
1212 | fiz3 = _mm_add_ps(fiz3,tz); |
1213 | |
1214 | fjx3 = _mm_add_ps(fjx3,tx); |
1215 | fjy3 = _mm_add_ps(fjy3,ty); |
1216 | fjz3 = _mm_add_ps(fjz3,tz); |
1217 | |
1218 | } |
1219 | |
1220 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1221 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1222 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1223 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1224 | |
1225 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1226 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
1227 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
1228 | |
1229 | /* Inner loop uses 368 flops */ |
1230 | } |
1231 | |
1232 | /* End of innermost loop */ |
1233 | |
1234 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1235 | f+i_coord_offset,fshift+i_shift_offset); |
1236 | |
1237 | ggid = gid[iidx]; |
1238 | /* Update potential energies */ |
1239 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1240 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1241 | |
1242 | /* Increment number of inner iterations */ |
1243 | inneriter += j_index_end - j_index_start; |
1244 | |
1245 | /* Outer loop uses 26 flops */ |
1246 | } |
1247 | |
1248 | /* Increment number of outer iterations */ |
1249 | outeriter += nri; |
1250 | |
1251 | /* Update outer/inner flops */ |
1252 | |
1253 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*368)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*26 + inneriter*368; |
1254 | } |
1255 | /* |
1256 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse4_1_single |
1257 | * Electrostatics interaction: ReactionField |
1258 | * VdW interaction: LennardJones |
1259 | * Geometry: Water4-Water4 |
1260 | * Calculate force/pot: Force |
1261 | */ |
1262 | void |
1263 | nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse4_1_single |
1264 | (t_nblist * gmx_restrict nlist, |
1265 | rvec * gmx_restrict xx, |
1266 | rvec * gmx_restrict ff, |
1267 | t_forcerec * gmx_restrict fr, |
1268 | t_mdatoms * gmx_restrict mdatoms, |
1269 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1270 | t_nrnb * gmx_restrict nrnb) |
1271 | { |
1272 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1273 | * just 0 for non-waters. |
1274 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1275 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1276 | */ |
1277 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1278 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1279 | int jnrA,jnrB,jnrC,jnrD; |
1280 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1281 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1282 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1283 | real rcutoff_scalar; |
1284 | real *shiftvec,*fshift,*x,*f; |
1285 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1286 | real scratch[4*DIM3]; |
1287 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1288 | int vdwioffset0; |
1289 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1290 | int vdwioffset1; |
1291 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1292 | int vdwioffset2; |
1293 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1294 | int vdwioffset3; |
1295 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
1296 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1297 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1298 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1299 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1300 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1301 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1302 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
1303 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
1304 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1305 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1306 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1307 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
1308 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1309 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1310 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
1311 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
1312 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
1313 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
1314 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1315 | real *charge; |
1316 | int nvdwtype; |
1317 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1318 | int *vdwtype; |
1319 | real *vdwparam; |
1320 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1321 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1322 | __m128 dummy_mask,cutoff_mask; |
1323 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1324 | __m128 one = _mm_set1_ps(1.0); |
1325 | __m128 two = _mm_set1_ps(2.0); |
1326 | x = xx[0]; |
1327 | f = ff[0]; |
1328 | |
1329 | nri = nlist->nri; |
1330 | iinr = nlist->iinr; |
1331 | jindex = nlist->jindex; |
1332 | jjnr = nlist->jjnr; |
1333 | shiftidx = nlist->shift; |
1334 | gid = nlist->gid; |
1335 | shiftvec = fr->shift_vec[0]; |
1336 | fshift = fr->fshift[0]; |
1337 | facel = _mm_set1_ps(fr->epsfac); |
1338 | charge = mdatoms->chargeA; |
1339 | krf = _mm_set1_ps(fr->ic->k_rf); |
1340 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
1341 | crf = _mm_set1_ps(fr->ic->c_rf); |
1342 | nvdwtype = fr->ntype; |
1343 | vdwparam = fr->nbfp; |
1344 | vdwtype = mdatoms->typeA; |
1345 | |
1346 | /* Setup water-specific parameters */ |
1347 | inr = nlist->iinr[0]; |
1348 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1349 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1350 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
1351 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1352 | |
1353 | jq1 = _mm_set1_ps(charge[inr+1]); |
1354 | jq2 = _mm_set1_ps(charge[inr+2]); |
1355 | jq3 = _mm_set1_ps(charge[inr+3]); |
1356 | vdwjidx0A = 2*vdwtype[inr+0]; |
1357 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1358 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1359 | qq11 = _mm_mul_ps(iq1,jq1); |
1360 | qq12 = _mm_mul_ps(iq1,jq2); |
1361 | qq13 = _mm_mul_ps(iq1,jq3); |
1362 | qq21 = _mm_mul_ps(iq2,jq1); |
1363 | qq22 = _mm_mul_ps(iq2,jq2); |
1364 | qq23 = _mm_mul_ps(iq2,jq3); |
1365 | qq31 = _mm_mul_ps(iq3,jq1); |
1366 | qq32 = _mm_mul_ps(iq3,jq2); |
1367 | qq33 = _mm_mul_ps(iq3,jq3); |
1368 | |
1369 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
1370 | rcutoff_scalar = fr->rcoulomb; |
1371 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
1372 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
1373 | |
1374 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
1375 | rvdw = _mm_set1_ps(fr->rvdw); |
1376 | |
1377 | /* Avoid stupid compiler warnings */ |
1378 | jnrA = jnrB = jnrC = jnrD = 0; |
1379 | j_coord_offsetA = 0; |
1380 | j_coord_offsetB = 0; |
1381 | j_coord_offsetC = 0; |
1382 | j_coord_offsetD = 0; |
1383 | |
1384 | outeriter = 0; |
1385 | inneriter = 0; |
1386 | |
1387 | for(iidx=0;iidx<4*DIM3;iidx++) |
1388 | { |
1389 | scratch[iidx] = 0.0; |
1390 | } |
1391 | |
1392 | /* Start outer loop over neighborlists */ |
1393 | for(iidx=0; iidx<nri; iidx++) |
1394 | { |
1395 | /* Load shift vector for this list */ |
1396 | i_shift_offset = DIM3*shiftidx[iidx]; |
1397 | |
1398 | /* Load limits for loop over neighbors */ |
1399 | j_index_start = jindex[iidx]; |
1400 | j_index_end = jindex[iidx+1]; |
1401 | |
1402 | /* Get outer coordinate index */ |
1403 | inr = iinr[iidx]; |
1404 | i_coord_offset = DIM3*inr; |
1405 | |
1406 | /* Load i particle coords and add shift vector */ |
1407 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1408 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
1409 | |
1410 | fix0 = _mm_setzero_ps(); |
1411 | fiy0 = _mm_setzero_ps(); |
1412 | fiz0 = _mm_setzero_ps(); |
1413 | fix1 = _mm_setzero_ps(); |
1414 | fiy1 = _mm_setzero_ps(); |
1415 | fiz1 = _mm_setzero_ps(); |
1416 | fix2 = _mm_setzero_ps(); |
1417 | fiy2 = _mm_setzero_ps(); |
1418 | fiz2 = _mm_setzero_ps(); |
1419 | fix3 = _mm_setzero_ps(); |
1420 | fiy3 = _mm_setzero_ps(); |
1421 | fiz3 = _mm_setzero_ps(); |
1422 | |
1423 | /* Start inner kernel loop */ |
1424 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1425 | { |
1426 | |
1427 | /* Get j neighbor index, and coordinate index */ |
1428 | jnrA = jjnr[jidx]; |
1429 | jnrB = jjnr[jidx+1]; |
1430 | jnrC = jjnr[jidx+2]; |
1431 | jnrD = jjnr[jidx+3]; |
1432 | j_coord_offsetA = DIM3*jnrA; |
1433 | j_coord_offsetB = DIM3*jnrB; |
1434 | j_coord_offsetC = DIM3*jnrC; |
1435 | j_coord_offsetD = DIM3*jnrD; |
1436 | |
1437 | /* load j atom coordinates */ |
1438 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1439 | x+j_coord_offsetC,x+j_coord_offsetD, |
1440 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
1441 | &jy2,&jz2,&jx3,&jy3,&jz3); |
1442 | |
1443 | /* Calculate displacement vector */ |
1444 | dx00 = _mm_sub_ps(ix0,jx0); |
1445 | dy00 = _mm_sub_ps(iy0,jy0); |
1446 | dz00 = _mm_sub_ps(iz0,jz0); |
1447 | dx11 = _mm_sub_ps(ix1,jx1); |
1448 | dy11 = _mm_sub_ps(iy1,jy1); |
1449 | dz11 = _mm_sub_ps(iz1,jz1); |
1450 | dx12 = _mm_sub_ps(ix1,jx2); |
1451 | dy12 = _mm_sub_ps(iy1,jy2); |
1452 | dz12 = _mm_sub_ps(iz1,jz2); |
1453 | dx13 = _mm_sub_ps(ix1,jx3); |
1454 | dy13 = _mm_sub_ps(iy1,jy3); |
1455 | dz13 = _mm_sub_ps(iz1,jz3); |
1456 | dx21 = _mm_sub_ps(ix2,jx1); |
1457 | dy21 = _mm_sub_ps(iy2,jy1); |
1458 | dz21 = _mm_sub_ps(iz2,jz1); |
1459 | dx22 = _mm_sub_ps(ix2,jx2); |
1460 | dy22 = _mm_sub_ps(iy2,jy2); |
1461 | dz22 = _mm_sub_ps(iz2,jz2); |
1462 | dx23 = _mm_sub_ps(ix2,jx3); |
1463 | dy23 = _mm_sub_ps(iy2,jy3); |
1464 | dz23 = _mm_sub_ps(iz2,jz3); |
1465 | dx31 = _mm_sub_ps(ix3,jx1); |
1466 | dy31 = _mm_sub_ps(iy3,jy1); |
1467 | dz31 = _mm_sub_ps(iz3,jz1); |
1468 | dx32 = _mm_sub_ps(ix3,jx2); |
1469 | dy32 = _mm_sub_ps(iy3,jy2); |
1470 | dz32 = _mm_sub_ps(iz3,jz2); |
1471 | dx33 = _mm_sub_ps(ix3,jx3); |
1472 | dy33 = _mm_sub_ps(iy3,jy3); |
1473 | dz33 = _mm_sub_ps(iz3,jz3); |
1474 | |
1475 | /* Calculate squared distance and things based on it */ |
1476 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1477 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1478 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1479 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
1480 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1481 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1482 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
1483 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
1484 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
1485 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
1486 | |
1487 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1488 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1489 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
1490 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1491 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1492 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
1493 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
1494 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
1495 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
1496 | |
1497 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
1498 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1499 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1500 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
1501 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1502 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1503 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
1504 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
1505 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
1506 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
1507 | |
1508 | fjx0 = _mm_setzero_ps(); |
1509 | fjy0 = _mm_setzero_ps(); |
1510 | fjz0 = _mm_setzero_ps(); |
1511 | fjx1 = _mm_setzero_ps(); |
1512 | fjy1 = _mm_setzero_ps(); |
1513 | fjz1 = _mm_setzero_ps(); |
1514 | fjx2 = _mm_setzero_ps(); |
1515 | fjy2 = _mm_setzero_ps(); |
1516 | fjz2 = _mm_setzero_ps(); |
1517 | fjx3 = _mm_setzero_ps(); |
1518 | fjy3 = _mm_setzero_ps(); |
1519 | fjz3 = _mm_setzero_ps(); |
1520 | |
1521 | /************************** |
1522 | * CALCULATE INTERACTIONS * |
1523 | **************************/ |
1524 | |
1525 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1526 | { |
1527 | |
1528 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1529 | |
1530 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1531 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1532 | |
1533 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1534 | |
1535 | fscal = fvdw; |
1536 | |
1537 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1538 | |
1539 | /* Calculate temporary vectorial force */ |
1540 | tx = _mm_mul_ps(fscal,dx00); |
1541 | ty = _mm_mul_ps(fscal,dy00); |
1542 | tz = _mm_mul_ps(fscal,dz00); |
1543 | |
1544 | /* Update vectorial force */ |
1545 | fix0 = _mm_add_ps(fix0,tx); |
1546 | fiy0 = _mm_add_ps(fiy0,ty); |
1547 | fiz0 = _mm_add_ps(fiz0,tz); |
1548 | |
1549 | fjx0 = _mm_add_ps(fjx0,tx); |
1550 | fjy0 = _mm_add_ps(fjy0,ty); |
1551 | fjz0 = _mm_add_ps(fjz0,tz); |
1552 | |
1553 | } |
1554 | |
1555 | /************************** |
1556 | * CALCULATE INTERACTIONS * |
1557 | **************************/ |
1558 | |
1559 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1560 | { |
1561 | |
1562 | /* REACTION-FIELD ELECTROSTATICS */ |
1563 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
1564 | |
1565 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1566 | |
1567 | fscal = felec; |
1568 | |
1569 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1570 | |
1571 | /* Calculate temporary vectorial force */ |
1572 | tx = _mm_mul_ps(fscal,dx11); |
1573 | ty = _mm_mul_ps(fscal,dy11); |
1574 | tz = _mm_mul_ps(fscal,dz11); |
1575 | |
1576 | /* Update vectorial force */ |
1577 | fix1 = _mm_add_ps(fix1,tx); |
1578 | fiy1 = _mm_add_ps(fiy1,ty); |
1579 | fiz1 = _mm_add_ps(fiz1,tz); |
1580 | |
1581 | fjx1 = _mm_add_ps(fjx1,tx); |
1582 | fjy1 = _mm_add_ps(fjy1,ty); |
1583 | fjz1 = _mm_add_ps(fjz1,tz); |
1584 | |
1585 | } |
1586 | |
1587 | /************************** |
1588 | * CALCULATE INTERACTIONS * |
1589 | **************************/ |
1590 | |
1591 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1592 | { |
1593 | |
1594 | /* REACTION-FIELD ELECTROSTATICS */ |
1595 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
1596 | |
1597 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1598 | |
1599 | fscal = felec; |
1600 | |
1601 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1602 | |
1603 | /* Calculate temporary vectorial force */ |
1604 | tx = _mm_mul_ps(fscal,dx12); |
1605 | ty = _mm_mul_ps(fscal,dy12); |
1606 | tz = _mm_mul_ps(fscal,dz12); |
1607 | |
1608 | /* Update vectorial force */ |
1609 | fix1 = _mm_add_ps(fix1,tx); |
1610 | fiy1 = _mm_add_ps(fiy1,ty); |
1611 | fiz1 = _mm_add_ps(fiz1,tz); |
1612 | |
1613 | fjx2 = _mm_add_ps(fjx2,tx); |
1614 | fjy2 = _mm_add_ps(fjy2,ty); |
1615 | fjz2 = _mm_add_ps(fjz2,tz); |
1616 | |
1617 | } |
1618 | |
1619 | /************************** |
1620 | * CALCULATE INTERACTIONS * |
1621 | **************************/ |
1622 | |
1623 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
1624 | { |
1625 | |
1626 | /* REACTION-FIELD ELECTROSTATICS */ |
1627 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
1628 | |
1629 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
1630 | |
1631 | fscal = felec; |
1632 | |
1633 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1634 | |
1635 | /* Calculate temporary vectorial force */ |
1636 | tx = _mm_mul_ps(fscal,dx13); |
1637 | ty = _mm_mul_ps(fscal,dy13); |
1638 | tz = _mm_mul_ps(fscal,dz13); |
1639 | |
1640 | /* Update vectorial force */ |
1641 | fix1 = _mm_add_ps(fix1,tx); |
1642 | fiy1 = _mm_add_ps(fiy1,ty); |
1643 | fiz1 = _mm_add_ps(fiz1,tz); |
1644 | |
1645 | fjx3 = _mm_add_ps(fjx3,tx); |
1646 | fjy3 = _mm_add_ps(fjy3,ty); |
1647 | fjz3 = _mm_add_ps(fjz3,tz); |
1648 | |
1649 | } |
1650 | |
1651 | /************************** |
1652 | * CALCULATE INTERACTIONS * |
1653 | **************************/ |
1654 | |
1655 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1656 | { |
1657 | |
1658 | /* REACTION-FIELD ELECTROSTATICS */ |
1659 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
1660 | |
1661 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1662 | |
1663 | fscal = felec; |
1664 | |
1665 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1666 | |
1667 | /* Calculate temporary vectorial force */ |
1668 | tx = _mm_mul_ps(fscal,dx21); |
1669 | ty = _mm_mul_ps(fscal,dy21); |
1670 | tz = _mm_mul_ps(fscal,dz21); |
1671 | |
1672 | /* Update vectorial force */ |
1673 | fix2 = _mm_add_ps(fix2,tx); |
1674 | fiy2 = _mm_add_ps(fiy2,ty); |
1675 | fiz2 = _mm_add_ps(fiz2,tz); |
1676 | |
1677 | fjx1 = _mm_add_ps(fjx1,tx); |
1678 | fjy1 = _mm_add_ps(fjy1,ty); |
1679 | fjz1 = _mm_add_ps(fjz1,tz); |
1680 | |
1681 | } |
1682 | |
1683 | /************************** |
1684 | * CALCULATE INTERACTIONS * |
1685 | **************************/ |
1686 | |
1687 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1688 | { |
1689 | |
1690 | /* REACTION-FIELD ELECTROSTATICS */ |
1691 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
1692 | |
1693 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1694 | |
1695 | fscal = felec; |
1696 | |
1697 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1698 | |
1699 | /* Calculate temporary vectorial force */ |
1700 | tx = _mm_mul_ps(fscal,dx22); |
1701 | ty = _mm_mul_ps(fscal,dy22); |
1702 | tz = _mm_mul_ps(fscal,dz22); |
1703 | |
1704 | /* Update vectorial force */ |
1705 | fix2 = _mm_add_ps(fix2,tx); |
1706 | fiy2 = _mm_add_ps(fiy2,ty); |
1707 | fiz2 = _mm_add_ps(fiz2,tz); |
1708 | |
1709 | fjx2 = _mm_add_ps(fjx2,tx); |
1710 | fjy2 = _mm_add_ps(fjy2,ty); |
1711 | fjz2 = _mm_add_ps(fjz2,tz); |
1712 | |
1713 | } |
1714 | |
1715 | /************************** |
1716 | * CALCULATE INTERACTIONS * |
1717 | **************************/ |
1718 | |
1719 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
1720 | { |
1721 | |
1722 | /* REACTION-FIELD ELECTROSTATICS */ |
1723 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
1724 | |
1725 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
1726 | |
1727 | fscal = felec; |
1728 | |
1729 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1730 | |
1731 | /* Calculate temporary vectorial force */ |
1732 | tx = _mm_mul_ps(fscal,dx23); |
1733 | ty = _mm_mul_ps(fscal,dy23); |
1734 | tz = _mm_mul_ps(fscal,dz23); |
1735 | |
1736 | /* Update vectorial force */ |
1737 | fix2 = _mm_add_ps(fix2,tx); |
1738 | fiy2 = _mm_add_ps(fiy2,ty); |
1739 | fiz2 = _mm_add_ps(fiz2,tz); |
1740 | |
1741 | fjx3 = _mm_add_ps(fjx3,tx); |
1742 | fjy3 = _mm_add_ps(fjy3,ty); |
1743 | fjz3 = _mm_add_ps(fjz3,tz); |
1744 | |
1745 | } |
1746 | |
1747 | /************************** |
1748 | * CALCULATE INTERACTIONS * |
1749 | **************************/ |
1750 | |
1751 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
1752 | { |
1753 | |
1754 | /* REACTION-FIELD ELECTROSTATICS */ |
1755 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
1756 | |
1757 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
1758 | |
1759 | fscal = felec; |
1760 | |
1761 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1762 | |
1763 | /* Calculate temporary vectorial force */ |
1764 | tx = _mm_mul_ps(fscal,dx31); |
1765 | ty = _mm_mul_ps(fscal,dy31); |
1766 | tz = _mm_mul_ps(fscal,dz31); |
1767 | |
1768 | /* Update vectorial force */ |
1769 | fix3 = _mm_add_ps(fix3,tx); |
1770 | fiy3 = _mm_add_ps(fiy3,ty); |
1771 | fiz3 = _mm_add_ps(fiz3,tz); |
1772 | |
1773 | fjx1 = _mm_add_ps(fjx1,tx); |
1774 | fjy1 = _mm_add_ps(fjy1,ty); |
1775 | fjz1 = _mm_add_ps(fjz1,tz); |
1776 | |
1777 | } |
1778 | |
1779 | /************************** |
1780 | * CALCULATE INTERACTIONS * |
1781 | **************************/ |
1782 | |
1783 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
1784 | { |
1785 | |
1786 | /* REACTION-FIELD ELECTROSTATICS */ |
1787 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
1788 | |
1789 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
1790 | |
1791 | fscal = felec; |
1792 | |
1793 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1794 | |
1795 | /* Calculate temporary vectorial force */ |
1796 | tx = _mm_mul_ps(fscal,dx32); |
1797 | ty = _mm_mul_ps(fscal,dy32); |
1798 | tz = _mm_mul_ps(fscal,dz32); |
1799 | |
1800 | /* Update vectorial force */ |
1801 | fix3 = _mm_add_ps(fix3,tx); |
1802 | fiy3 = _mm_add_ps(fiy3,ty); |
1803 | fiz3 = _mm_add_ps(fiz3,tz); |
1804 | |
1805 | fjx2 = _mm_add_ps(fjx2,tx); |
1806 | fjy2 = _mm_add_ps(fjy2,ty); |
1807 | fjz2 = _mm_add_ps(fjz2,tz); |
1808 | |
1809 | } |
1810 | |
1811 | /************************** |
1812 | * CALCULATE INTERACTIONS * |
1813 | **************************/ |
1814 | |
1815 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
1816 | { |
1817 | |
1818 | /* REACTION-FIELD ELECTROSTATICS */ |
1819 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
1820 | |
1821 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
1822 | |
1823 | fscal = felec; |
1824 | |
1825 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1826 | |
1827 | /* Calculate temporary vectorial force */ |
1828 | tx = _mm_mul_ps(fscal,dx33); |
1829 | ty = _mm_mul_ps(fscal,dy33); |
1830 | tz = _mm_mul_ps(fscal,dz33); |
1831 | |
1832 | /* Update vectorial force */ |
1833 | fix3 = _mm_add_ps(fix3,tx); |
1834 | fiy3 = _mm_add_ps(fiy3,ty); |
1835 | fiz3 = _mm_add_ps(fiz3,tz); |
1836 | |
1837 | fjx3 = _mm_add_ps(fjx3,tx); |
1838 | fjy3 = _mm_add_ps(fjy3,ty); |
1839 | fjz3 = _mm_add_ps(fjz3,tz); |
1840 | |
1841 | } |
1842 | |
1843 | fjptrA = f+j_coord_offsetA; |
1844 | fjptrB = f+j_coord_offsetB; |
1845 | fjptrC = f+j_coord_offsetC; |
1846 | fjptrD = f+j_coord_offsetD; |
1847 | |
1848 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1849 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
1850 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
1851 | |
1852 | /* Inner loop uses 303 flops */ |
1853 | } |
1854 | |
1855 | if(jidx<j_index_end) |
1856 | { |
1857 | |
1858 | /* Get j neighbor index, and coordinate index */ |
1859 | jnrlistA = jjnr[jidx]; |
1860 | jnrlistB = jjnr[jidx+1]; |
1861 | jnrlistC = jjnr[jidx+2]; |
1862 | jnrlistD = jjnr[jidx+3]; |
1863 | /* Sign of each element will be negative for non-real atoms. |
1864 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1865 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1866 | */ |
1867 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1868 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1869 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1870 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1871 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1872 | j_coord_offsetA = DIM3*jnrA; |
1873 | j_coord_offsetB = DIM3*jnrB; |
1874 | j_coord_offsetC = DIM3*jnrC; |
1875 | j_coord_offsetD = DIM3*jnrD; |
1876 | |
1877 | /* load j atom coordinates */ |
1878 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1879 | x+j_coord_offsetC,x+j_coord_offsetD, |
1880 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
1881 | &jy2,&jz2,&jx3,&jy3,&jz3); |
1882 | |
1883 | /* Calculate displacement vector */ |
1884 | dx00 = _mm_sub_ps(ix0,jx0); |
1885 | dy00 = _mm_sub_ps(iy0,jy0); |
1886 | dz00 = _mm_sub_ps(iz0,jz0); |
1887 | dx11 = _mm_sub_ps(ix1,jx1); |
1888 | dy11 = _mm_sub_ps(iy1,jy1); |
1889 | dz11 = _mm_sub_ps(iz1,jz1); |
1890 | dx12 = _mm_sub_ps(ix1,jx2); |
1891 | dy12 = _mm_sub_ps(iy1,jy2); |
1892 | dz12 = _mm_sub_ps(iz1,jz2); |
1893 | dx13 = _mm_sub_ps(ix1,jx3); |
1894 | dy13 = _mm_sub_ps(iy1,jy3); |
1895 | dz13 = _mm_sub_ps(iz1,jz3); |
1896 | dx21 = _mm_sub_ps(ix2,jx1); |
1897 | dy21 = _mm_sub_ps(iy2,jy1); |
1898 | dz21 = _mm_sub_ps(iz2,jz1); |
1899 | dx22 = _mm_sub_ps(ix2,jx2); |
1900 | dy22 = _mm_sub_ps(iy2,jy2); |
1901 | dz22 = _mm_sub_ps(iz2,jz2); |
1902 | dx23 = _mm_sub_ps(ix2,jx3); |
1903 | dy23 = _mm_sub_ps(iy2,jy3); |
1904 | dz23 = _mm_sub_ps(iz2,jz3); |
1905 | dx31 = _mm_sub_ps(ix3,jx1); |
1906 | dy31 = _mm_sub_ps(iy3,jy1); |
1907 | dz31 = _mm_sub_ps(iz3,jz1); |
1908 | dx32 = _mm_sub_ps(ix3,jx2); |
1909 | dy32 = _mm_sub_ps(iy3,jy2); |
1910 | dz32 = _mm_sub_ps(iz3,jz2); |
1911 | dx33 = _mm_sub_ps(ix3,jx3); |
1912 | dy33 = _mm_sub_ps(iy3,jy3); |
1913 | dz33 = _mm_sub_ps(iz3,jz3); |
1914 | |
1915 | /* Calculate squared distance and things based on it */ |
1916 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1917 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1918 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1919 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
1920 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1921 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1922 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
1923 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
1924 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
1925 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
1926 | |
1927 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1928 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1929 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
1930 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1931 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1932 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
1933 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
1934 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
1935 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
1936 | |
1937 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
1938 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1939 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1940 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
1941 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1942 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1943 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
1944 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
1945 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
1946 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
1947 | |
1948 | fjx0 = _mm_setzero_ps(); |
1949 | fjy0 = _mm_setzero_ps(); |
1950 | fjz0 = _mm_setzero_ps(); |
1951 | fjx1 = _mm_setzero_ps(); |
1952 | fjy1 = _mm_setzero_ps(); |
1953 | fjz1 = _mm_setzero_ps(); |
1954 | fjx2 = _mm_setzero_ps(); |
1955 | fjy2 = _mm_setzero_ps(); |
1956 | fjz2 = _mm_setzero_ps(); |
1957 | fjx3 = _mm_setzero_ps(); |
1958 | fjy3 = _mm_setzero_ps(); |
1959 | fjz3 = _mm_setzero_ps(); |
1960 | |
1961 | /************************** |
1962 | * CALCULATE INTERACTIONS * |
1963 | **************************/ |
1964 | |
1965 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1966 | { |
1967 | |
1968 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1969 | |
1970 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1971 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1972 | |
1973 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1974 | |
1975 | fscal = fvdw; |
1976 | |
1977 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1978 | |
1979 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1980 | |
1981 | /* Calculate temporary vectorial force */ |
1982 | tx = _mm_mul_ps(fscal,dx00); |
1983 | ty = _mm_mul_ps(fscal,dy00); |
1984 | tz = _mm_mul_ps(fscal,dz00); |
1985 | |
1986 | /* Update vectorial force */ |
1987 | fix0 = _mm_add_ps(fix0,tx); |
1988 | fiy0 = _mm_add_ps(fiy0,ty); |
1989 | fiz0 = _mm_add_ps(fiz0,tz); |
1990 | |
1991 | fjx0 = _mm_add_ps(fjx0,tx); |
1992 | fjy0 = _mm_add_ps(fjy0,ty); |
1993 | fjz0 = _mm_add_ps(fjz0,tz); |
1994 | |
1995 | } |
1996 | |
1997 | /************************** |
1998 | * CALCULATE INTERACTIONS * |
1999 | **************************/ |
2000 | |
2001 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
2002 | { |
2003 | |
2004 | /* REACTION-FIELD ELECTROSTATICS */ |
2005 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
2006 | |
2007 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
2008 | |
2009 | fscal = felec; |
2010 | |
2011 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2012 | |
2013 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2014 | |
2015 | /* Calculate temporary vectorial force */ |
2016 | tx = _mm_mul_ps(fscal,dx11); |
2017 | ty = _mm_mul_ps(fscal,dy11); |
2018 | tz = _mm_mul_ps(fscal,dz11); |
2019 | |
2020 | /* Update vectorial force */ |
2021 | fix1 = _mm_add_ps(fix1,tx); |
2022 | fiy1 = _mm_add_ps(fiy1,ty); |
2023 | fiz1 = _mm_add_ps(fiz1,tz); |
2024 | |
2025 | fjx1 = _mm_add_ps(fjx1,tx); |
2026 | fjy1 = _mm_add_ps(fjy1,ty); |
2027 | fjz1 = _mm_add_ps(fjz1,tz); |
2028 | |
2029 | } |
2030 | |
2031 | /************************** |
2032 | * CALCULATE INTERACTIONS * |
2033 | **************************/ |
2034 | |
2035 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
2036 | { |
2037 | |
2038 | /* REACTION-FIELD ELECTROSTATICS */ |
2039 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
2040 | |
2041 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
2042 | |
2043 | fscal = felec; |
2044 | |
2045 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2046 | |
2047 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2048 | |
2049 | /* Calculate temporary vectorial force */ |
2050 | tx = _mm_mul_ps(fscal,dx12); |
2051 | ty = _mm_mul_ps(fscal,dy12); |
2052 | tz = _mm_mul_ps(fscal,dz12); |
2053 | |
2054 | /* Update vectorial force */ |
2055 | fix1 = _mm_add_ps(fix1,tx); |
2056 | fiy1 = _mm_add_ps(fiy1,ty); |
2057 | fiz1 = _mm_add_ps(fiz1,tz); |
2058 | |
2059 | fjx2 = _mm_add_ps(fjx2,tx); |
2060 | fjy2 = _mm_add_ps(fjy2,ty); |
2061 | fjz2 = _mm_add_ps(fjz2,tz); |
2062 | |
2063 | } |
2064 | |
2065 | /************************** |
2066 | * CALCULATE INTERACTIONS * |
2067 | **************************/ |
2068 | |
2069 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
2070 | { |
2071 | |
2072 | /* REACTION-FIELD ELECTROSTATICS */ |
2073 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
2074 | |
2075 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
2076 | |
2077 | fscal = felec; |
2078 | |
2079 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2080 | |
2081 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2082 | |
2083 | /* Calculate temporary vectorial force */ |
2084 | tx = _mm_mul_ps(fscal,dx13); |
2085 | ty = _mm_mul_ps(fscal,dy13); |
2086 | tz = _mm_mul_ps(fscal,dz13); |
2087 | |
2088 | /* Update vectorial force */ |
2089 | fix1 = _mm_add_ps(fix1,tx); |
2090 | fiy1 = _mm_add_ps(fiy1,ty); |
2091 | fiz1 = _mm_add_ps(fiz1,tz); |
2092 | |
2093 | fjx3 = _mm_add_ps(fjx3,tx); |
2094 | fjy3 = _mm_add_ps(fjy3,ty); |
2095 | fjz3 = _mm_add_ps(fjz3,tz); |
2096 | |
2097 | } |
2098 | |
2099 | /************************** |
2100 | * CALCULATE INTERACTIONS * |
2101 | **************************/ |
2102 | |
2103 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
2104 | { |
2105 | |
2106 | /* REACTION-FIELD ELECTROSTATICS */ |
2107 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
2108 | |
2109 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
2110 | |
2111 | fscal = felec; |
2112 | |
2113 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2114 | |
2115 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2116 | |
2117 | /* Calculate temporary vectorial force */ |
2118 | tx = _mm_mul_ps(fscal,dx21); |
2119 | ty = _mm_mul_ps(fscal,dy21); |
2120 | tz = _mm_mul_ps(fscal,dz21); |
2121 | |
2122 | /* Update vectorial force */ |
2123 | fix2 = _mm_add_ps(fix2,tx); |
2124 | fiy2 = _mm_add_ps(fiy2,ty); |
2125 | fiz2 = _mm_add_ps(fiz2,tz); |
2126 | |
2127 | fjx1 = _mm_add_ps(fjx1,tx); |
2128 | fjy1 = _mm_add_ps(fjy1,ty); |
2129 | fjz1 = _mm_add_ps(fjz1,tz); |
2130 | |
2131 | } |
2132 | |
2133 | /************************** |
2134 | * CALCULATE INTERACTIONS * |
2135 | **************************/ |
2136 | |
2137 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2138 | { |
2139 | |
2140 | /* REACTION-FIELD ELECTROSTATICS */ |
2141 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
2142 | |
2143 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2144 | |
2145 | fscal = felec; |
2146 | |
2147 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2148 | |
2149 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2150 | |
2151 | /* Calculate temporary vectorial force */ |
2152 | tx = _mm_mul_ps(fscal,dx22); |
2153 | ty = _mm_mul_ps(fscal,dy22); |
2154 | tz = _mm_mul_ps(fscal,dz22); |
2155 | |
2156 | /* Update vectorial force */ |
2157 | fix2 = _mm_add_ps(fix2,tx); |
2158 | fiy2 = _mm_add_ps(fiy2,ty); |
2159 | fiz2 = _mm_add_ps(fiz2,tz); |
2160 | |
2161 | fjx2 = _mm_add_ps(fjx2,tx); |
2162 | fjy2 = _mm_add_ps(fjy2,ty); |
2163 | fjz2 = _mm_add_ps(fjz2,tz); |
2164 | |
2165 | } |
2166 | |
2167 | /************************** |
2168 | * CALCULATE INTERACTIONS * |
2169 | **************************/ |
2170 | |
2171 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
2172 | { |
2173 | |
2174 | /* REACTION-FIELD ELECTROSTATICS */ |
2175 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
2176 | |
2177 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
2178 | |
2179 | fscal = felec; |
2180 | |
2181 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2182 | |
2183 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2184 | |
2185 | /* Calculate temporary vectorial force */ |
2186 | tx = _mm_mul_ps(fscal,dx23); |
2187 | ty = _mm_mul_ps(fscal,dy23); |
2188 | tz = _mm_mul_ps(fscal,dz23); |
2189 | |
2190 | /* Update vectorial force */ |
2191 | fix2 = _mm_add_ps(fix2,tx); |
2192 | fiy2 = _mm_add_ps(fiy2,ty); |
2193 | fiz2 = _mm_add_ps(fiz2,tz); |
2194 | |
2195 | fjx3 = _mm_add_ps(fjx3,tx); |
2196 | fjy3 = _mm_add_ps(fjy3,ty); |
2197 | fjz3 = _mm_add_ps(fjz3,tz); |
2198 | |
2199 | } |
2200 | |
2201 | /************************** |
2202 | * CALCULATE INTERACTIONS * |
2203 | **************************/ |
2204 | |
2205 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
2206 | { |
2207 | |
2208 | /* REACTION-FIELD ELECTROSTATICS */ |
2209 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
2210 | |
2211 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
2212 | |
2213 | fscal = felec; |
2214 | |
2215 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2216 | |
2217 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2218 | |
2219 | /* Calculate temporary vectorial force */ |
2220 | tx = _mm_mul_ps(fscal,dx31); |
2221 | ty = _mm_mul_ps(fscal,dy31); |
2222 | tz = _mm_mul_ps(fscal,dz31); |
2223 | |
2224 | /* Update vectorial force */ |
2225 | fix3 = _mm_add_ps(fix3,tx); |
2226 | fiy3 = _mm_add_ps(fiy3,ty); |
2227 | fiz3 = _mm_add_ps(fiz3,tz); |
2228 | |
2229 | fjx1 = _mm_add_ps(fjx1,tx); |
2230 | fjy1 = _mm_add_ps(fjy1,ty); |
2231 | fjz1 = _mm_add_ps(fjz1,tz); |
2232 | |
2233 | } |
2234 | |
2235 | /************************** |
2236 | * CALCULATE INTERACTIONS * |
2237 | **************************/ |
2238 | |
2239 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
2240 | { |
2241 | |
2242 | /* REACTION-FIELD ELECTROSTATICS */ |
2243 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
2244 | |
2245 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
2246 | |
2247 | fscal = felec; |
2248 | |
2249 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2250 | |
2251 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2252 | |
2253 | /* Calculate temporary vectorial force */ |
2254 | tx = _mm_mul_ps(fscal,dx32); |
2255 | ty = _mm_mul_ps(fscal,dy32); |
2256 | tz = _mm_mul_ps(fscal,dz32); |
2257 | |
2258 | /* Update vectorial force */ |
2259 | fix3 = _mm_add_ps(fix3,tx); |
2260 | fiy3 = _mm_add_ps(fiy3,ty); |
2261 | fiz3 = _mm_add_ps(fiz3,tz); |
2262 | |
2263 | fjx2 = _mm_add_ps(fjx2,tx); |
2264 | fjy2 = _mm_add_ps(fjy2,ty); |
2265 | fjz2 = _mm_add_ps(fjz2,tz); |
2266 | |
2267 | } |
2268 | |
2269 | /************************** |
2270 | * CALCULATE INTERACTIONS * |
2271 | **************************/ |
2272 | |
2273 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
2274 | { |
2275 | |
2276 | /* REACTION-FIELD ELECTROSTATICS */ |
2277 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
2278 | |
2279 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
2280 | |
2281 | fscal = felec; |
2282 | |
2283 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2284 | |
2285 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2286 | |
2287 | /* Calculate temporary vectorial force */ |
2288 | tx = _mm_mul_ps(fscal,dx33); |
2289 | ty = _mm_mul_ps(fscal,dy33); |
2290 | tz = _mm_mul_ps(fscal,dz33); |
2291 | |
2292 | /* Update vectorial force */ |
2293 | fix3 = _mm_add_ps(fix3,tx); |
2294 | fiy3 = _mm_add_ps(fiy3,ty); |
2295 | fiz3 = _mm_add_ps(fiz3,tz); |
2296 | |
2297 | fjx3 = _mm_add_ps(fjx3,tx); |
2298 | fjy3 = _mm_add_ps(fjy3,ty); |
2299 | fjz3 = _mm_add_ps(fjz3,tz); |
2300 | |
2301 | } |
2302 | |
2303 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2304 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2305 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2306 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2307 | |
2308 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2309 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
2310 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
2311 | |
2312 | /* Inner loop uses 303 flops */ |
2313 | } |
2314 | |
2315 | /* End of innermost loop */ |
2316 | |
2317 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
2318 | f+i_coord_offset,fshift+i_shift_offset); |
2319 | |
2320 | /* Increment number of inner iterations */ |
2321 | inneriter += j_index_end - j_index_start; |
2322 | |
2323 | /* Outer loop uses 24 flops */ |
2324 | } |
2325 | |
2326 | /* Increment number of outer iterations */ |
2327 | outeriter += nri; |
2328 | |
2329 | /* Update outer/inner flops */ |
2330 | |
2331 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*24 + inneriter *303; |
2332 | } |