File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_VdwLJ_GeomW3W3_sse4_1_single.c |
Location: | line 1045, column 5 |
Description: | Value stored to 'gid' 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_ElecRF_VdwLJ_GeomW3W3_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water3-Water3 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
94 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
95 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
96 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
97 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
98 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
99 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
100 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
101 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
102 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
103 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
104 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
105 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
106 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
107 | real *charge; |
108 | int nvdwtype; |
109 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
110 | int *vdwtype; |
111 | real *vdwparam; |
112 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
113 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
114 | __m128 dummy_mask,cutoff_mask; |
115 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
116 | __m128 one = _mm_set1_ps(1.0); |
117 | __m128 two = _mm_set1_ps(2.0); |
118 | x = xx[0]; |
119 | f = ff[0]; |
120 | |
121 | nri = nlist->nri; |
122 | iinr = nlist->iinr; |
123 | jindex = nlist->jindex; |
124 | jjnr = nlist->jjnr; |
125 | shiftidx = nlist->shift; |
126 | gid = nlist->gid; |
127 | shiftvec = fr->shift_vec[0]; |
128 | fshift = fr->fshift[0]; |
129 | facel = _mm_set1_ps(fr->epsfac); |
130 | charge = mdatoms->chargeA; |
131 | krf = _mm_set1_ps(fr->ic->k_rf); |
132 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
133 | crf = _mm_set1_ps(fr->ic->c_rf); |
134 | nvdwtype = fr->ntype; |
135 | vdwparam = fr->nbfp; |
136 | vdwtype = mdatoms->typeA; |
137 | |
138 | /* Setup water-specific parameters */ |
139 | inr = nlist->iinr[0]; |
140 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
141 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
142 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
143 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
144 | |
145 | jq0 = _mm_set1_ps(charge[inr+0]); |
146 | jq1 = _mm_set1_ps(charge[inr+1]); |
147 | jq2 = _mm_set1_ps(charge[inr+2]); |
148 | vdwjidx0A = 2*vdwtype[inr+0]; |
149 | qq00 = _mm_mul_ps(iq0,jq0); |
150 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
151 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
152 | qq01 = _mm_mul_ps(iq0,jq1); |
153 | qq02 = _mm_mul_ps(iq0,jq2); |
154 | qq10 = _mm_mul_ps(iq1,jq0); |
155 | qq11 = _mm_mul_ps(iq1,jq1); |
156 | qq12 = _mm_mul_ps(iq1,jq2); |
157 | qq20 = _mm_mul_ps(iq2,jq0); |
158 | qq21 = _mm_mul_ps(iq2,jq1); |
159 | qq22 = _mm_mul_ps(iq2,jq2); |
160 | |
161 | /* Avoid stupid compiler warnings */ |
162 | jnrA = jnrB = jnrC = jnrD = 0; |
163 | j_coord_offsetA = 0; |
164 | j_coord_offsetB = 0; |
165 | j_coord_offsetC = 0; |
166 | j_coord_offsetD = 0; |
167 | |
168 | outeriter = 0; |
169 | inneriter = 0; |
170 | |
171 | for(iidx=0;iidx<4*DIM3;iidx++) |
172 | { |
173 | scratch[iidx] = 0.0; |
174 | } |
175 | |
176 | /* Start outer loop over neighborlists */ |
177 | for(iidx=0; iidx<nri; iidx++) |
178 | { |
179 | /* Load shift vector for this list */ |
180 | i_shift_offset = DIM3*shiftidx[iidx]; |
181 | |
182 | /* Load limits for loop over neighbors */ |
183 | j_index_start = jindex[iidx]; |
184 | j_index_end = jindex[iidx+1]; |
185 | |
186 | /* Get outer coordinate index */ |
187 | inr = iinr[iidx]; |
188 | i_coord_offset = DIM3*inr; |
189 | |
190 | /* Load i particle coords and add shift vector */ |
191 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
192 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
193 | |
194 | fix0 = _mm_setzero_ps(); |
195 | fiy0 = _mm_setzero_ps(); |
196 | fiz0 = _mm_setzero_ps(); |
197 | fix1 = _mm_setzero_ps(); |
198 | fiy1 = _mm_setzero_ps(); |
199 | fiz1 = _mm_setzero_ps(); |
200 | fix2 = _mm_setzero_ps(); |
201 | fiy2 = _mm_setzero_ps(); |
202 | fiz2 = _mm_setzero_ps(); |
203 | |
204 | /* Reset potential sums */ |
205 | velecsum = _mm_setzero_ps(); |
206 | vvdwsum = _mm_setzero_ps(); |
207 | |
208 | /* Start inner kernel loop */ |
209 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
210 | { |
211 | |
212 | /* Get j neighbor index, and coordinate index */ |
213 | jnrA = jjnr[jidx]; |
214 | jnrB = jjnr[jidx+1]; |
215 | jnrC = jjnr[jidx+2]; |
216 | jnrD = jjnr[jidx+3]; |
217 | j_coord_offsetA = DIM3*jnrA; |
218 | j_coord_offsetB = DIM3*jnrB; |
219 | j_coord_offsetC = DIM3*jnrC; |
220 | j_coord_offsetD = DIM3*jnrD; |
221 | |
222 | /* load j atom coordinates */ |
223 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
224 | x+j_coord_offsetC,x+j_coord_offsetD, |
225 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
226 | |
227 | /* Calculate displacement vector */ |
228 | dx00 = _mm_sub_ps(ix0,jx0); |
229 | dy00 = _mm_sub_ps(iy0,jy0); |
230 | dz00 = _mm_sub_ps(iz0,jz0); |
231 | dx01 = _mm_sub_ps(ix0,jx1); |
232 | dy01 = _mm_sub_ps(iy0,jy1); |
233 | dz01 = _mm_sub_ps(iz0,jz1); |
234 | dx02 = _mm_sub_ps(ix0,jx2); |
235 | dy02 = _mm_sub_ps(iy0,jy2); |
236 | dz02 = _mm_sub_ps(iz0,jz2); |
237 | dx10 = _mm_sub_ps(ix1,jx0); |
238 | dy10 = _mm_sub_ps(iy1,jy0); |
239 | dz10 = _mm_sub_ps(iz1,jz0); |
240 | dx11 = _mm_sub_ps(ix1,jx1); |
241 | dy11 = _mm_sub_ps(iy1,jy1); |
242 | dz11 = _mm_sub_ps(iz1,jz1); |
243 | dx12 = _mm_sub_ps(ix1,jx2); |
244 | dy12 = _mm_sub_ps(iy1,jy2); |
245 | dz12 = _mm_sub_ps(iz1,jz2); |
246 | dx20 = _mm_sub_ps(ix2,jx0); |
247 | dy20 = _mm_sub_ps(iy2,jy0); |
248 | dz20 = _mm_sub_ps(iz2,jz0); |
249 | dx21 = _mm_sub_ps(ix2,jx1); |
250 | dy21 = _mm_sub_ps(iy2,jy1); |
251 | dz21 = _mm_sub_ps(iz2,jz1); |
252 | dx22 = _mm_sub_ps(ix2,jx2); |
253 | dy22 = _mm_sub_ps(iy2,jy2); |
254 | dz22 = _mm_sub_ps(iz2,jz2); |
255 | |
256 | /* Calculate squared distance and things based on it */ |
257 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
258 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
259 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
260 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
261 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
262 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
263 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
264 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
265 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
266 | |
267 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
268 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
269 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
270 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
271 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
272 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
273 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
274 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
275 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
276 | |
277 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
278 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
279 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
280 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
281 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
282 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
283 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
284 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
285 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
286 | |
287 | fjx0 = _mm_setzero_ps(); |
288 | fjy0 = _mm_setzero_ps(); |
289 | fjz0 = _mm_setzero_ps(); |
290 | fjx1 = _mm_setzero_ps(); |
291 | fjy1 = _mm_setzero_ps(); |
292 | fjz1 = _mm_setzero_ps(); |
293 | fjx2 = _mm_setzero_ps(); |
294 | fjy2 = _mm_setzero_ps(); |
295 | fjz2 = _mm_setzero_ps(); |
296 | |
297 | /************************** |
298 | * CALCULATE INTERACTIONS * |
299 | **************************/ |
300 | |
301 | /* REACTION-FIELD ELECTROSTATICS */ |
302 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
303 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
304 | |
305 | /* LENNARD-JONES DISPERSION/REPULSION */ |
306 | |
307 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
308 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
309 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
310 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
311 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
312 | |
313 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
314 | velecsum = _mm_add_ps(velecsum,velec); |
315 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
316 | |
317 | fscal = _mm_add_ps(felec,fvdw); |
318 | |
319 | /* Calculate temporary vectorial force */ |
320 | tx = _mm_mul_ps(fscal,dx00); |
321 | ty = _mm_mul_ps(fscal,dy00); |
322 | tz = _mm_mul_ps(fscal,dz00); |
323 | |
324 | /* Update vectorial force */ |
325 | fix0 = _mm_add_ps(fix0,tx); |
326 | fiy0 = _mm_add_ps(fiy0,ty); |
327 | fiz0 = _mm_add_ps(fiz0,tz); |
328 | |
329 | fjx0 = _mm_add_ps(fjx0,tx); |
330 | fjy0 = _mm_add_ps(fjy0,ty); |
331 | fjz0 = _mm_add_ps(fjz0,tz); |
332 | |
333 | /************************** |
334 | * CALCULATE INTERACTIONS * |
335 | **************************/ |
336 | |
337 | /* REACTION-FIELD ELECTROSTATICS */ |
338 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf)); |
339 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
340 | |
341 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
342 | velecsum = _mm_add_ps(velecsum,velec); |
343 | |
344 | fscal = felec; |
345 | |
346 | /* Calculate temporary vectorial force */ |
347 | tx = _mm_mul_ps(fscal,dx01); |
348 | ty = _mm_mul_ps(fscal,dy01); |
349 | tz = _mm_mul_ps(fscal,dz01); |
350 | |
351 | /* Update vectorial force */ |
352 | fix0 = _mm_add_ps(fix0,tx); |
353 | fiy0 = _mm_add_ps(fiy0,ty); |
354 | fiz0 = _mm_add_ps(fiz0,tz); |
355 | |
356 | fjx1 = _mm_add_ps(fjx1,tx); |
357 | fjy1 = _mm_add_ps(fjy1,ty); |
358 | fjz1 = _mm_add_ps(fjz1,tz); |
359 | |
360 | /************************** |
361 | * CALCULATE INTERACTIONS * |
362 | **************************/ |
363 | |
364 | /* REACTION-FIELD ELECTROSTATICS */ |
365 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf)); |
366 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
367 | |
368 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
369 | velecsum = _mm_add_ps(velecsum,velec); |
370 | |
371 | fscal = felec; |
372 | |
373 | /* Calculate temporary vectorial force */ |
374 | tx = _mm_mul_ps(fscal,dx02); |
375 | ty = _mm_mul_ps(fscal,dy02); |
376 | tz = _mm_mul_ps(fscal,dz02); |
377 | |
378 | /* Update vectorial force */ |
379 | fix0 = _mm_add_ps(fix0,tx); |
380 | fiy0 = _mm_add_ps(fiy0,ty); |
381 | fiz0 = _mm_add_ps(fiz0,tz); |
382 | |
383 | fjx2 = _mm_add_ps(fjx2,tx); |
384 | fjy2 = _mm_add_ps(fjy2,ty); |
385 | fjz2 = _mm_add_ps(fjz2,tz); |
386 | |
387 | /************************** |
388 | * CALCULATE INTERACTIONS * |
389 | **************************/ |
390 | |
391 | /* REACTION-FIELD ELECTROSTATICS */ |
392 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
393 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
394 | |
395 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
396 | velecsum = _mm_add_ps(velecsum,velec); |
397 | |
398 | fscal = felec; |
399 | |
400 | /* Calculate temporary vectorial force */ |
401 | tx = _mm_mul_ps(fscal,dx10); |
402 | ty = _mm_mul_ps(fscal,dy10); |
403 | tz = _mm_mul_ps(fscal,dz10); |
404 | |
405 | /* Update vectorial force */ |
406 | fix1 = _mm_add_ps(fix1,tx); |
407 | fiy1 = _mm_add_ps(fiy1,ty); |
408 | fiz1 = _mm_add_ps(fiz1,tz); |
409 | |
410 | fjx0 = _mm_add_ps(fjx0,tx); |
411 | fjy0 = _mm_add_ps(fjy0,ty); |
412 | fjz0 = _mm_add_ps(fjz0,tz); |
413 | |
414 | /************************** |
415 | * CALCULATE INTERACTIONS * |
416 | **************************/ |
417 | |
418 | /* REACTION-FIELD ELECTROSTATICS */ |
419 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
420 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
421 | |
422 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
423 | velecsum = _mm_add_ps(velecsum,velec); |
424 | |
425 | fscal = felec; |
426 | |
427 | /* Calculate temporary vectorial force */ |
428 | tx = _mm_mul_ps(fscal,dx11); |
429 | ty = _mm_mul_ps(fscal,dy11); |
430 | tz = _mm_mul_ps(fscal,dz11); |
431 | |
432 | /* Update vectorial force */ |
433 | fix1 = _mm_add_ps(fix1,tx); |
434 | fiy1 = _mm_add_ps(fiy1,ty); |
435 | fiz1 = _mm_add_ps(fiz1,tz); |
436 | |
437 | fjx1 = _mm_add_ps(fjx1,tx); |
438 | fjy1 = _mm_add_ps(fjy1,ty); |
439 | fjz1 = _mm_add_ps(fjz1,tz); |
440 | |
441 | /************************** |
442 | * CALCULATE INTERACTIONS * |
443 | **************************/ |
444 | |
445 | /* REACTION-FIELD ELECTROSTATICS */ |
446 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
447 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
448 | |
449 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
450 | velecsum = _mm_add_ps(velecsum,velec); |
451 | |
452 | fscal = felec; |
453 | |
454 | /* Calculate temporary vectorial force */ |
455 | tx = _mm_mul_ps(fscal,dx12); |
456 | ty = _mm_mul_ps(fscal,dy12); |
457 | tz = _mm_mul_ps(fscal,dz12); |
458 | |
459 | /* Update vectorial force */ |
460 | fix1 = _mm_add_ps(fix1,tx); |
461 | fiy1 = _mm_add_ps(fiy1,ty); |
462 | fiz1 = _mm_add_ps(fiz1,tz); |
463 | |
464 | fjx2 = _mm_add_ps(fjx2,tx); |
465 | fjy2 = _mm_add_ps(fjy2,ty); |
466 | fjz2 = _mm_add_ps(fjz2,tz); |
467 | |
468 | /************************** |
469 | * CALCULATE INTERACTIONS * |
470 | **************************/ |
471 | |
472 | /* REACTION-FIELD ELECTROSTATICS */ |
473 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
474 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
475 | |
476 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
477 | velecsum = _mm_add_ps(velecsum,velec); |
478 | |
479 | fscal = felec; |
480 | |
481 | /* Calculate temporary vectorial force */ |
482 | tx = _mm_mul_ps(fscal,dx20); |
483 | ty = _mm_mul_ps(fscal,dy20); |
484 | tz = _mm_mul_ps(fscal,dz20); |
485 | |
486 | /* Update vectorial force */ |
487 | fix2 = _mm_add_ps(fix2,tx); |
488 | fiy2 = _mm_add_ps(fiy2,ty); |
489 | fiz2 = _mm_add_ps(fiz2,tz); |
490 | |
491 | fjx0 = _mm_add_ps(fjx0,tx); |
492 | fjy0 = _mm_add_ps(fjy0,ty); |
493 | fjz0 = _mm_add_ps(fjz0,tz); |
494 | |
495 | /************************** |
496 | * CALCULATE INTERACTIONS * |
497 | **************************/ |
498 | |
499 | /* REACTION-FIELD ELECTROSTATICS */ |
500 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
501 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
502 | |
503 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
504 | velecsum = _mm_add_ps(velecsum,velec); |
505 | |
506 | fscal = felec; |
507 | |
508 | /* Calculate temporary vectorial force */ |
509 | tx = _mm_mul_ps(fscal,dx21); |
510 | ty = _mm_mul_ps(fscal,dy21); |
511 | tz = _mm_mul_ps(fscal,dz21); |
512 | |
513 | /* Update vectorial force */ |
514 | fix2 = _mm_add_ps(fix2,tx); |
515 | fiy2 = _mm_add_ps(fiy2,ty); |
516 | fiz2 = _mm_add_ps(fiz2,tz); |
517 | |
518 | fjx1 = _mm_add_ps(fjx1,tx); |
519 | fjy1 = _mm_add_ps(fjy1,ty); |
520 | fjz1 = _mm_add_ps(fjz1,tz); |
521 | |
522 | /************************** |
523 | * CALCULATE INTERACTIONS * |
524 | **************************/ |
525 | |
526 | /* REACTION-FIELD ELECTROSTATICS */ |
527 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
528 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
529 | |
530 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
531 | velecsum = _mm_add_ps(velecsum,velec); |
532 | |
533 | fscal = felec; |
534 | |
535 | /* Calculate temporary vectorial force */ |
536 | tx = _mm_mul_ps(fscal,dx22); |
537 | ty = _mm_mul_ps(fscal,dy22); |
538 | tz = _mm_mul_ps(fscal,dz22); |
539 | |
540 | /* Update vectorial force */ |
541 | fix2 = _mm_add_ps(fix2,tx); |
542 | fiy2 = _mm_add_ps(fiy2,ty); |
543 | fiz2 = _mm_add_ps(fiz2,tz); |
544 | |
545 | fjx2 = _mm_add_ps(fjx2,tx); |
546 | fjy2 = _mm_add_ps(fjy2,ty); |
547 | fjz2 = _mm_add_ps(fjz2,tz); |
548 | |
549 | fjptrA = f+j_coord_offsetA; |
550 | fjptrB = f+j_coord_offsetB; |
551 | fjptrC = f+j_coord_offsetC; |
552 | fjptrD = f+j_coord_offsetD; |
553 | |
554 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
555 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
556 | |
557 | /* Inner loop uses 300 flops */ |
558 | } |
559 | |
560 | if(jidx<j_index_end) |
561 | { |
562 | |
563 | /* Get j neighbor index, and coordinate index */ |
564 | jnrlistA = jjnr[jidx]; |
565 | jnrlistB = jjnr[jidx+1]; |
566 | jnrlistC = jjnr[jidx+2]; |
567 | jnrlistD = jjnr[jidx+3]; |
568 | /* Sign of each element will be negative for non-real atoms. |
569 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
570 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
571 | */ |
572 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
573 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
574 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
575 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
576 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
577 | j_coord_offsetA = DIM3*jnrA; |
578 | j_coord_offsetB = DIM3*jnrB; |
579 | j_coord_offsetC = DIM3*jnrC; |
580 | j_coord_offsetD = DIM3*jnrD; |
581 | |
582 | /* load j atom coordinates */ |
583 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
584 | x+j_coord_offsetC,x+j_coord_offsetD, |
585 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
586 | |
587 | /* Calculate displacement vector */ |
588 | dx00 = _mm_sub_ps(ix0,jx0); |
589 | dy00 = _mm_sub_ps(iy0,jy0); |
590 | dz00 = _mm_sub_ps(iz0,jz0); |
591 | dx01 = _mm_sub_ps(ix0,jx1); |
592 | dy01 = _mm_sub_ps(iy0,jy1); |
593 | dz01 = _mm_sub_ps(iz0,jz1); |
594 | dx02 = _mm_sub_ps(ix0,jx2); |
595 | dy02 = _mm_sub_ps(iy0,jy2); |
596 | dz02 = _mm_sub_ps(iz0,jz2); |
597 | dx10 = _mm_sub_ps(ix1,jx0); |
598 | dy10 = _mm_sub_ps(iy1,jy0); |
599 | dz10 = _mm_sub_ps(iz1,jz0); |
600 | dx11 = _mm_sub_ps(ix1,jx1); |
601 | dy11 = _mm_sub_ps(iy1,jy1); |
602 | dz11 = _mm_sub_ps(iz1,jz1); |
603 | dx12 = _mm_sub_ps(ix1,jx2); |
604 | dy12 = _mm_sub_ps(iy1,jy2); |
605 | dz12 = _mm_sub_ps(iz1,jz2); |
606 | dx20 = _mm_sub_ps(ix2,jx0); |
607 | dy20 = _mm_sub_ps(iy2,jy0); |
608 | dz20 = _mm_sub_ps(iz2,jz0); |
609 | dx21 = _mm_sub_ps(ix2,jx1); |
610 | dy21 = _mm_sub_ps(iy2,jy1); |
611 | dz21 = _mm_sub_ps(iz2,jz1); |
612 | dx22 = _mm_sub_ps(ix2,jx2); |
613 | dy22 = _mm_sub_ps(iy2,jy2); |
614 | dz22 = _mm_sub_ps(iz2,jz2); |
615 | |
616 | /* Calculate squared distance and things based on it */ |
617 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
618 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
619 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
620 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
621 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
622 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
623 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
624 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
625 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
626 | |
627 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
628 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
629 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
630 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
631 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
632 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
633 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
634 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
635 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
636 | |
637 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
638 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
639 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
640 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
641 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
642 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
643 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
644 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
645 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
646 | |
647 | fjx0 = _mm_setzero_ps(); |
648 | fjy0 = _mm_setzero_ps(); |
649 | fjz0 = _mm_setzero_ps(); |
650 | fjx1 = _mm_setzero_ps(); |
651 | fjy1 = _mm_setzero_ps(); |
652 | fjz1 = _mm_setzero_ps(); |
653 | fjx2 = _mm_setzero_ps(); |
654 | fjy2 = _mm_setzero_ps(); |
655 | fjz2 = _mm_setzero_ps(); |
656 | |
657 | /************************** |
658 | * CALCULATE INTERACTIONS * |
659 | **************************/ |
660 | |
661 | /* REACTION-FIELD ELECTROSTATICS */ |
662 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
663 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
664 | |
665 | /* LENNARD-JONES DISPERSION/REPULSION */ |
666 | |
667 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
668 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
669 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
670 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
671 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
672 | |
673 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
674 | velec = _mm_andnot_ps(dummy_mask,velec); |
675 | velecsum = _mm_add_ps(velecsum,velec); |
676 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
677 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
678 | |
679 | fscal = _mm_add_ps(felec,fvdw); |
680 | |
681 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
682 | |
683 | /* Calculate temporary vectorial force */ |
684 | tx = _mm_mul_ps(fscal,dx00); |
685 | ty = _mm_mul_ps(fscal,dy00); |
686 | tz = _mm_mul_ps(fscal,dz00); |
687 | |
688 | /* Update vectorial force */ |
689 | fix0 = _mm_add_ps(fix0,tx); |
690 | fiy0 = _mm_add_ps(fiy0,ty); |
691 | fiz0 = _mm_add_ps(fiz0,tz); |
692 | |
693 | fjx0 = _mm_add_ps(fjx0,tx); |
694 | fjy0 = _mm_add_ps(fjy0,ty); |
695 | fjz0 = _mm_add_ps(fjz0,tz); |
696 | |
697 | /************************** |
698 | * CALCULATE INTERACTIONS * |
699 | **************************/ |
700 | |
701 | /* REACTION-FIELD ELECTROSTATICS */ |
702 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf)); |
703 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
704 | |
705 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
706 | velec = _mm_andnot_ps(dummy_mask,velec); |
707 | velecsum = _mm_add_ps(velecsum,velec); |
708 | |
709 | fscal = felec; |
710 | |
711 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
712 | |
713 | /* Calculate temporary vectorial force */ |
714 | tx = _mm_mul_ps(fscal,dx01); |
715 | ty = _mm_mul_ps(fscal,dy01); |
716 | tz = _mm_mul_ps(fscal,dz01); |
717 | |
718 | /* Update vectorial force */ |
719 | fix0 = _mm_add_ps(fix0,tx); |
720 | fiy0 = _mm_add_ps(fiy0,ty); |
721 | fiz0 = _mm_add_ps(fiz0,tz); |
722 | |
723 | fjx1 = _mm_add_ps(fjx1,tx); |
724 | fjy1 = _mm_add_ps(fjy1,ty); |
725 | fjz1 = _mm_add_ps(fjz1,tz); |
726 | |
727 | /************************** |
728 | * CALCULATE INTERACTIONS * |
729 | **************************/ |
730 | |
731 | /* REACTION-FIELD ELECTROSTATICS */ |
732 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf)); |
733 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
734 | |
735 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
736 | velec = _mm_andnot_ps(dummy_mask,velec); |
737 | velecsum = _mm_add_ps(velecsum,velec); |
738 | |
739 | fscal = felec; |
740 | |
741 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
742 | |
743 | /* Calculate temporary vectorial force */ |
744 | tx = _mm_mul_ps(fscal,dx02); |
745 | ty = _mm_mul_ps(fscal,dy02); |
746 | tz = _mm_mul_ps(fscal,dz02); |
747 | |
748 | /* Update vectorial force */ |
749 | fix0 = _mm_add_ps(fix0,tx); |
750 | fiy0 = _mm_add_ps(fiy0,ty); |
751 | fiz0 = _mm_add_ps(fiz0,tz); |
752 | |
753 | fjx2 = _mm_add_ps(fjx2,tx); |
754 | fjy2 = _mm_add_ps(fjy2,ty); |
755 | fjz2 = _mm_add_ps(fjz2,tz); |
756 | |
757 | /************************** |
758 | * CALCULATE INTERACTIONS * |
759 | **************************/ |
760 | |
761 | /* REACTION-FIELD ELECTROSTATICS */ |
762 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
763 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
764 | |
765 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
766 | velec = _mm_andnot_ps(dummy_mask,velec); |
767 | velecsum = _mm_add_ps(velecsum,velec); |
768 | |
769 | fscal = felec; |
770 | |
771 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
772 | |
773 | /* Calculate temporary vectorial force */ |
774 | tx = _mm_mul_ps(fscal,dx10); |
775 | ty = _mm_mul_ps(fscal,dy10); |
776 | tz = _mm_mul_ps(fscal,dz10); |
777 | |
778 | /* Update vectorial force */ |
779 | fix1 = _mm_add_ps(fix1,tx); |
780 | fiy1 = _mm_add_ps(fiy1,ty); |
781 | fiz1 = _mm_add_ps(fiz1,tz); |
782 | |
783 | fjx0 = _mm_add_ps(fjx0,tx); |
784 | fjy0 = _mm_add_ps(fjy0,ty); |
785 | fjz0 = _mm_add_ps(fjz0,tz); |
786 | |
787 | /************************** |
788 | * CALCULATE INTERACTIONS * |
789 | **************************/ |
790 | |
791 | /* REACTION-FIELD ELECTROSTATICS */ |
792 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
793 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
794 | |
795 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
796 | velec = _mm_andnot_ps(dummy_mask,velec); |
797 | velecsum = _mm_add_ps(velecsum,velec); |
798 | |
799 | fscal = felec; |
800 | |
801 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
802 | |
803 | /* Calculate temporary vectorial force */ |
804 | tx = _mm_mul_ps(fscal,dx11); |
805 | ty = _mm_mul_ps(fscal,dy11); |
806 | tz = _mm_mul_ps(fscal,dz11); |
807 | |
808 | /* Update vectorial force */ |
809 | fix1 = _mm_add_ps(fix1,tx); |
810 | fiy1 = _mm_add_ps(fiy1,ty); |
811 | fiz1 = _mm_add_ps(fiz1,tz); |
812 | |
813 | fjx1 = _mm_add_ps(fjx1,tx); |
814 | fjy1 = _mm_add_ps(fjy1,ty); |
815 | fjz1 = _mm_add_ps(fjz1,tz); |
816 | |
817 | /************************** |
818 | * CALCULATE INTERACTIONS * |
819 | **************************/ |
820 | |
821 | /* REACTION-FIELD ELECTROSTATICS */ |
822 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
823 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
824 | |
825 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
826 | velec = _mm_andnot_ps(dummy_mask,velec); |
827 | velecsum = _mm_add_ps(velecsum,velec); |
828 | |
829 | fscal = felec; |
830 | |
831 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
832 | |
833 | /* Calculate temporary vectorial force */ |
834 | tx = _mm_mul_ps(fscal,dx12); |
835 | ty = _mm_mul_ps(fscal,dy12); |
836 | tz = _mm_mul_ps(fscal,dz12); |
837 | |
838 | /* Update vectorial force */ |
839 | fix1 = _mm_add_ps(fix1,tx); |
840 | fiy1 = _mm_add_ps(fiy1,ty); |
841 | fiz1 = _mm_add_ps(fiz1,tz); |
842 | |
843 | fjx2 = _mm_add_ps(fjx2,tx); |
844 | fjy2 = _mm_add_ps(fjy2,ty); |
845 | fjz2 = _mm_add_ps(fjz2,tz); |
846 | |
847 | /************************** |
848 | * CALCULATE INTERACTIONS * |
849 | **************************/ |
850 | |
851 | /* REACTION-FIELD ELECTROSTATICS */ |
852 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
853 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
854 | |
855 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
856 | velec = _mm_andnot_ps(dummy_mask,velec); |
857 | velecsum = _mm_add_ps(velecsum,velec); |
858 | |
859 | fscal = felec; |
860 | |
861 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
862 | |
863 | /* Calculate temporary vectorial force */ |
864 | tx = _mm_mul_ps(fscal,dx20); |
865 | ty = _mm_mul_ps(fscal,dy20); |
866 | tz = _mm_mul_ps(fscal,dz20); |
867 | |
868 | /* Update vectorial force */ |
869 | fix2 = _mm_add_ps(fix2,tx); |
870 | fiy2 = _mm_add_ps(fiy2,ty); |
871 | fiz2 = _mm_add_ps(fiz2,tz); |
872 | |
873 | fjx0 = _mm_add_ps(fjx0,tx); |
874 | fjy0 = _mm_add_ps(fjy0,ty); |
875 | fjz0 = _mm_add_ps(fjz0,tz); |
876 | |
877 | /************************** |
878 | * CALCULATE INTERACTIONS * |
879 | **************************/ |
880 | |
881 | /* REACTION-FIELD ELECTROSTATICS */ |
882 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
883 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
884 | |
885 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
886 | velec = _mm_andnot_ps(dummy_mask,velec); |
887 | velecsum = _mm_add_ps(velecsum,velec); |
888 | |
889 | fscal = felec; |
890 | |
891 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
892 | |
893 | /* Calculate temporary vectorial force */ |
894 | tx = _mm_mul_ps(fscal,dx21); |
895 | ty = _mm_mul_ps(fscal,dy21); |
896 | tz = _mm_mul_ps(fscal,dz21); |
897 | |
898 | /* Update vectorial force */ |
899 | fix2 = _mm_add_ps(fix2,tx); |
900 | fiy2 = _mm_add_ps(fiy2,ty); |
901 | fiz2 = _mm_add_ps(fiz2,tz); |
902 | |
903 | fjx1 = _mm_add_ps(fjx1,tx); |
904 | fjy1 = _mm_add_ps(fjy1,ty); |
905 | fjz1 = _mm_add_ps(fjz1,tz); |
906 | |
907 | /************************** |
908 | * CALCULATE INTERACTIONS * |
909 | **************************/ |
910 | |
911 | /* REACTION-FIELD ELECTROSTATICS */ |
912 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
913 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
914 | |
915 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
916 | velec = _mm_andnot_ps(dummy_mask,velec); |
917 | velecsum = _mm_add_ps(velecsum,velec); |
918 | |
919 | fscal = felec; |
920 | |
921 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
922 | |
923 | /* Calculate temporary vectorial force */ |
924 | tx = _mm_mul_ps(fscal,dx22); |
925 | ty = _mm_mul_ps(fscal,dy22); |
926 | tz = _mm_mul_ps(fscal,dz22); |
927 | |
928 | /* Update vectorial force */ |
929 | fix2 = _mm_add_ps(fix2,tx); |
930 | fiy2 = _mm_add_ps(fiy2,ty); |
931 | fiz2 = _mm_add_ps(fiz2,tz); |
932 | |
933 | fjx2 = _mm_add_ps(fjx2,tx); |
934 | fjy2 = _mm_add_ps(fjy2,ty); |
935 | fjz2 = _mm_add_ps(fjz2,tz); |
936 | |
937 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
938 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
939 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
940 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
941 | |
942 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
943 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
944 | |
945 | /* Inner loop uses 300 flops */ |
946 | } |
947 | |
948 | /* End of innermost loop */ |
949 | |
950 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
951 | f+i_coord_offset,fshift+i_shift_offset); |
952 | |
953 | ggid = gid[iidx]; |
954 | /* Update potential energies */ |
955 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
956 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
957 | |
958 | /* Increment number of inner iterations */ |
959 | inneriter += j_index_end - j_index_start; |
960 | |
961 | /* Outer loop uses 20 flops */ |
962 | } |
963 | |
964 | /* Increment number of outer iterations */ |
965 | outeriter += nri; |
966 | |
967 | /* Update outer/inner flops */ |
968 | |
969 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*300)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*20 + inneriter*300; |
970 | } |
971 | /* |
972 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_sse4_1_single |
973 | * Electrostatics interaction: ReactionField |
974 | * VdW interaction: LennardJones |
975 | * Geometry: Water3-Water3 |
976 | * Calculate force/pot: Force |
977 | */ |
978 | void |
979 | nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_sse4_1_single |
980 | (t_nblist * gmx_restrict nlist, |
981 | rvec * gmx_restrict xx, |
982 | rvec * gmx_restrict ff, |
983 | t_forcerec * gmx_restrict fr, |
984 | t_mdatoms * gmx_restrict mdatoms, |
985 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
986 | t_nrnb * gmx_restrict nrnb) |
987 | { |
988 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
989 | * just 0 for non-waters. |
990 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
991 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
992 | */ |
993 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
994 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
995 | int jnrA,jnrB,jnrC,jnrD; |
996 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
997 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
998 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
999 | real rcutoff_scalar; |
1000 | real *shiftvec,*fshift,*x,*f; |
1001 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1002 | real scratch[4*DIM3]; |
1003 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1004 | int vdwioffset0; |
1005 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1006 | int vdwioffset1; |
1007 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1008 | int vdwioffset2; |
1009 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1010 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1011 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1012 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1013 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1014 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1015 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1016 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1017 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
1018 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
1019 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
1020 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1021 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1022 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
1023 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1024 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1025 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1026 | real *charge; |
1027 | int nvdwtype; |
1028 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1029 | int *vdwtype; |
1030 | real *vdwparam; |
1031 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1032 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1033 | __m128 dummy_mask,cutoff_mask; |
1034 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1035 | __m128 one = _mm_set1_ps(1.0); |
1036 | __m128 two = _mm_set1_ps(2.0); |
1037 | x = xx[0]; |
1038 | f = ff[0]; |
1039 | |
1040 | nri = nlist->nri; |
1041 | iinr = nlist->iinr; |
1042 | jindex = nlist->jindex; |
1043 | jjnr = nlist->jjnr; |
1044 | shiftidx = nlist->shift; |
1045 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
1046 | shiftvec = fr->shift_vec[0]; |
1047 | fshift = fr->fshift[0]; |
1048 | facel = _mm_set1_ps(fr->epsfac); |
1049 | charge = mdatoms->chargeA; |
1050 | krf = _mm_set1_ps(fr->ic->k_rf); |
1051 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
1052 | crf = _mm_set1_ps(fr->ic->c_rf); |
1053 | nvdwtype = fr->ntype; |
1054 | vdwparam = fr->nbfp; |
1055 | vdwtype = mdatoms->typeA; |
1056 | |
1057 | /* Setup water-specific parameters */ |
1058 | inr = nlist->iinr[0]; |
1059 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
1060 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1061 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1062 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1063 | |
1064 | jq0 = _mm_set1_ps(charge[inr+0]); |
1065 | jq1 = _mm_set1_ps(charge[inr+1]); |
1066 | jq2 = _mm_set1_ps(charge[inr+2]); |
1067 | vdwjidx0A = 2*vdwtype[inr+0]; |
1068 | qq00 = _mm_mul_ps(iq0,jq0); |
1069 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1070 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1071 | qq01 = _mm_mul_ps(iq0,jq1); |
1072 | qq02 = _mm_mul_ps(iq0,jq2); |
1073 | qq10 = _mm_mul_ps(iq1,jq0); |
1074 | qq11 = _mm_mul_ps(iq1,jq1); |
1075 | qq12 = _mm_mul_ps(iq1,jq2); |
1076 | qq20 = _mm_mul_ps(iq2,jq0); |
1077 | qq21 = _mm_mul_ps(iq2,jq1); |
1078 | qq22 = _mm_mul_ps(iq2,jq2); |
1079 | |
1080 | /* Avoid stupid compiler warnings */ |
1081 | jnrA = jnrB = jnrC = jnrD = 0; |
1082 | j_coord_offsetA = 0; |
1083 | j_coord_offsetB = 0; |
1084 | j_coord_offsetC = 0; |
1085 | j_coord_offsetD = 0; |
1086 | |
1087 | outeriter = 0; |
1088 | inneriter = 0; |
1089 | |
1090 | for(iidx=0;iidx<4*DIM3;iidx++) |
1091 | { |
1092 | scratch[iidx] = 0.0; |
1093 | } |
1094 | |
1095 | /* Start outer loop over neighborlists */ |
1096 | for(iidx=0; iidx<nri; iidx++) |
1097 | { |
1098 | /* Load shift vector for this list */ |
1099 | i_shift_offset = DIM3*shiftidx[iidx]; |
1100 | |
1101 | /* Load limits for loop over neighbors */ |
1102 | j_index_start = jindex[iidx]; |
1103 | j_index_end = jindex[iidx+1]; |
1104 | |
1105 | /* Get outer coordinate index */ |
1106 | inr = iinr[iidx]; |
1107 | i_coord_offset = DIM3*inr; |
1108 | |
1109 | /* Load i particle coords and add shift vector */ |
1110 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1111 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
1112 | |
1113 | fix0 = _mm_setzero_ps(); |
1114 | fiy0 = _mm_setzero_ps(); |
1115 | fiz0 = _mm_setzero_ps(); |
1116 | fix1 = _mm_setzero_ps(); |
1117 | fiy1 = _mm_setzero_ps(); |
1118 | fiz1 = _mm_setzero_ps(); |
1119 | fix2 = _mm_setzero_ps(); |
1120 | fiy2 = _mm_setzero_ps(); |
1121 | fiz2 = _mm_setzero_ps(); |
1122 | |
1123 | /* Start inner kernel loop */ |
1124 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1125 | { |
1126 | |
1127 | /* Get j neighbor index, and coordinate index */ |
1128 | jnrA = jjnr[jidx]; |
1129 | jnrB = jjnr[jidx+1]; |
1130 | jnrC = jjnr[jidx+2]; |
1131 | jnrD = jjnr[jidx+3]; |
1132 | j_coord_offsetA = DIM3*jnrA; |
1133 | j_coord_offsetB = DIM3*jnrB; |
1134 | j_coord_offsetC = DIM3*jnrC; |
1135 | j_coord_offsetD = DIM3*jnrD; |
1136 | |
1137 | /* load j atom coordinates */ |
1138 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1139 | x+j_coord_offsetC,x+j_coord_offsetD, |
1140 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1141 | |
1142 | /* Calculate displacement vector */ |
1143 | dx00 = _mm_sub_ps(ix0,jx0); |
1144 | dy00 = _mm_sub_ps(iy0,jy0); |
1145 | dz00 = _mm_sub_ps(iz0,jz0); |
1146 | dx01 = _mm_sub_ps(ix0,jx1); |
1147 | dy01 = _mm_sub_ps(iy0,jy1); |
1148 | dz01 = _mm_sub_ps(iz0,jz1); |
1149 | dx02 = _mm_sub_ps(ix0,jx2); |
1150 | dy02 = _mm_sub_ps(iy0,jy2); |
1151 | dz02 = _mm_sub_ps(iz0,jz2); |
1152 | dx10 = _mm_sub_ps(ix1,jx0); |
1153 | dy10 = _mm_sub_ps(iy1,jy0); |
1154 | dz10 = _mm_sub_ps(iz1,jz0); |
1155 | dx11 = _mm_sub_ps(ix1,jx1); |
1156 | dy11 = _mm_sub_ps(iy1,jy1); |
1157 | dz11 = _mm_sub_ps(iz1,jz1); |
1158 | dx12 = _mm_sub_ps(ix1,jx2); |
1159 | dy12 = _mm_sub_ps(iy1,jy2); |
1160 | dz12 = _mm_sub_ps(iz1,jz2); |
1161 | dx20 = _mm_sub_ps(ix2,jx0); |
1162 | dy20 = _mm_sub_ps(iy2,jy0); |
1163 | dz20 = _mm_sub_ps(iz2,jz0); |
1164 | dx21 = _mm_sub_ps(ix2,jx1); |
1165 | dy21 = _mm_sub_ps(iy2,jy1); |
1166 | dz21 = _mm_sub_ps(iz2,jz1); |
1167 | dx22 = _mm_sub_ps(ix2,jx2); |
1168 | dy22 = _mm_sub_ps(iy2,jy2); |
1169 | dz22 = _mm_sub_ps(iz2,jz2); |
1170 | |
1171 | /* Calculate squared distance and things based on it */ |
1172 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1173 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1174 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1175 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1176 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1177 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1178 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1179 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1180 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1181 | |
1182 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1183 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1184 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1185 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1186 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1187 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1188 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1189 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1190 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1191 | |
1192 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1193 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1194 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1195 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1196 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1197 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1198 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1199 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1200 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1201 | |
1202 | fjx0 = _mm_setzero_ps(); |
1203 | fjy0 = _mm_setzero_ps(); |
1204 | fjz0 = _mm_setzero_ps(); |
1205 | fjx1 = _mm_setzero_ps(); |
1206 | fjy1 = _mm_setzero_ps(); |
1207 | fjz1 = _mm_setzero_ps(); |
1208 | fjx2 = _mm_setzero_ps(); |
1209 | fjy2 = _mm_setzero_ps(); |
1210 | fjz2 = _mm_setzero_ps(); |
1211 | |
1212 | /************************** |
1213 | * CALCULATE INTERACTIONS * |
1214 | **************************/ |
1215 | |
1216 | /* REACTION-FIELD ELECTROSTATICS */ |
1217 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
1218 | |
1219 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1220 | |
1221 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1222 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1223 | |
1224 | fscal = _mm_add_ps(felec,fvdw); |
1225 | |
1226 | /* Calculate temporary vectorial force */ |
1227 | tx = _mm_mul_ps(fscal,dx00); |
1228 | ty = _mm_mul_ps(fscal,dy00); |
1229 | tz = _mm_mul_ps(fscal,dz00); |
1230 | |
1231 | /* Update vectorial force */ |
1232 | fix0 = _mm_add_ps(fix0,tx); |
1233 | fiy0 = _mm_add_ps(fiy0,ty); |
1234 | fiz0 = _mm_add_ps(fiz0,tz); |
1235 | |
1236 | fjx0 = _mm_add_ps(fjx0,tx); |
1237 | fjy0 = _mm_add_ps(fjy0,ty); |
1238 | fjz0 = _mm_add_ps(fjz0,tz); |
1239 | |
1240 | /************************** |
1241 | * CALCULATE INTERACTIONS * |
1242 | **************************/ |
1243 | |
1244 | /* REACTION-FIELD ELECTROSTATICS */ |
1245 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
1246 | |
1247 | fscal = felec; |
1248 | |
1249 | /* Calculate temporary vectorial force */ |
1250 | tx = _mm_mul_ps(fscal,dx01); |
1251 | ty = _mm_mul_ps(fscal,dy01); |
1252 | tz = _mm_mul_ps(fscal,dz01); |
1253 | |
1254 | /* Update vectorial force */ |
1255 | fix0 = _mm_add_ps(fix0,tx); |
1256 | fiy0 = _mm_add_ps(fiy0,ty); |
1257 | fiz0 = _mm_add_ps(fiz0,tz); |
1258 | |
1259 | fjx1 = _mm_add_ps(fjx1,tx); |
1260 | fjy1 = _mm_add_ps(fjy1,ty); |
1261 | fjz1 = _mm_add_ps(fjz1,tz); |
1262 | |
1263 | /************************** |
1264 | * CALCULATE INTERACTIONS * |
1265 | **************************/ |
1266 | |
1267 | /* REACTION-FIELD ELECTROSTATICS */ |
1268 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
1269 | |
1270 | fscal = felec; |
1271 | |
1272 | /* Calculate temporary vectorial force */ |
1273 | tx = _mm_mul_ps(fscal,dx02); |
1274 | ty = _mm_mul_ps(fscal,dy02); |
1275 | tz = _mm_mul_ps(fscal,dz02); |
1276 | |
1277 | /* Update vectorial force */ |
1278 | fix0 = _mm_add_ps(fix0,tx); |
1279 | fiy0 = _mm_add_ps(fiy0,ty); |
1280 | fiz0 = _mm_add_ps(fiz0,tz); |
1281 | |
1282 | fjx2 = _mm_add_ps(fjx2,tx); |
1283 | fjy2 = _mm_add_ps(fjy2,ty); |
1284 | fjz2 = _mm_add_ps(fjz2,tz); |
1285 | |
1286 | /************************** |
1287 | * CALCULATE INTERACTIONS * |
1288 | **************************/ |
1289 | |
1290 | /* REACTION-FIELD ELECTROSTATICS */ |
1291 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1292 | |
1293 | fscal = felec; |
1294 | |
1295 | /* Calculate temporary vectorial force */ |
1296 | tx = _mm_mul_ps(fscal,dx10); |
1297 | ty = _mm_mul_ps(fscal,dy10); |
1298 | tz = _mm_mul_ps(fscal,dz10); |
1299 | |
1300 | /* Update vectorial force */ |
1301 | fix1 = _mm_add_ps(fix1,tx); |
1302 | fiy1 = _mm_add_ps(fiy1,ty); |
1303 | fiz1 = _mm_add_ps(fiz1,tz); |
1304 | |
1305 | fjx0 = _mm_add_ps(fjx0,tx); |
1306 | fjy0 = _mm_add_ps(fjy0,ty); |
1307 | fjz0 = _mm_add_ps(fjz0,tz); |
1308 | |
1309 | /************************** |
1310 | * CALCULATE INTERACTIONS * |
1311 | **************************/ |
1312 | |
1313 | /* REACTION-FIELD ELECTROSTATICS */ |
1314 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
1315 | |
1316 | fscal = felec; |
1317 | |
1318 | /* Calculate temporary vectorial force */ |
1319 | tx = _mm_mul_ps(fscal,dx11); |
1320 | ty = _mm_mul_ps(fscal,dy11); |
1321 | tz = _mm_mul_ps(fscal,dz11); |
1322 | |
1323 | /* Update vectorial force */ |
1324 | fix1 = _mm_add_ps(fix1,tx); |
1325 | fiy1 = _mm_add_ps(fiy1,ty); |
1326 | fiz1 = _mm_add_ps(fiz1,tz); |
1327 | |
1328 | fjx1 = _mm_add_ps(fjx1,tx); |
1329 | fjy1 = _mm_add_ps(fjy1,ty); |
1330 | fjz1 = _mm_add_ps(fjz1,tz); |
1331 | |
1332 | /************************** |
1333 | * CALCULATE INTERACTIONS * |
1334 | **************************/ |
1335 | |
1336 | /* REACTION-FIELD ELECTROSTATICS */ |
1337 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
1338 | |
1339 | fscal = felec; |
1340 | |
1341 | /* Calculate temporary vectorial force */ |
1342 | tx = _mm_mul_ps(fscal,dx12); |
1343 | ty = _mm_mul_ps(fscal,dy12); |
1344 | tz = _mm_mul_ps(fscal,dz12); |
1345 | |
1346 | /* Update vectorial force */ |
1347 | fix1 = _mm_add_ps(fix1,tx); |
1348 | fiy1 = _mm_add_ps(fiy1,ty); |
1349 | fiz1 = _mm_add_ps(fiz1,tz); |
1350 | |
1351 | fjx2 = _mm_add_ps(fjx2,tx); |
1352 | fjy2 = _mm_add_ps(fjy2,ty); |
1353 | fjz2 = _mm_add_ps(fjz2,tz); |
1354 | |
1355 | /************************** |
1356 | * CALCULATE INTERACTIONS * |
1357 | **************************/ |
1358 | |
1359 | /* REACTION-FIELD ELECTROSTATICS */ |
1360 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1361 | |
1362 | fscal = felec; |
1363 | |
1364 | /* Calculate temporary vectorial force */ |
1365 | tx = _mm_mul_ps(fscal,dx20); |
1366 | ty = _mm_mul_ps(fscal,dy20); |
1367 | tz = _mm_mul_ps(fscal,dz20); |
1368 | |
1369 | /* Update vectorial force */ |
1370 | fix2 = _mm_add_ps(fix2,tx); |
1371 | fiy2 = _mm_add_ps(fiy2,ty); |
1372 | fiz2 = _mm_add_ps(fiz2,tz); |
1373 | |
1374 | fjx0 = _mm_add_ps(fjx0,tx); |
1375 | fjy0 = _mm_add_ps(fjy0,ty); |
1376 | fjz0 = _mm_add_ps(fjz0,tz); |
1377 | |
1378 | /************************** |
1379 | * CALCULATE INTERACTIONS * |
1380 | **************************/ |
1381 | |
1382 | /* REACTION-FIELD ELECTROSTATICS */ |
1383 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
1384 | |
1385 | fscal = felec; |
1386 | |
1387 | /* Calculate temporary vectorial force */ |
1388 | tx = _mm_mul_ps(fscal,dx21); |
1389 | ty = _mm_mul_ps(fscal,dy21); |
1390 | tz = _mm_mul_ps(fscal,dz21); |
1391 | |
1392 | /* Update vectorial force */ |
1393 | fix2 = _mm_add_ps(fix2,tx); |
1394 | fiy2 = _mm_add_ps(fiy2,ty); |
1395 | fiz2 = _mm_add_ps(fiz2,tz); |
1396 | |
1397 | fjx1 = _mm_add_ps(fjx1,tx); |
1398 | fjy1 = _mm_add_ps(fjy1,ty); |
1399 | fjz1 = _mm_add_ps(fjz1,tz); |
1400 | |
1401 | /************************** |
1402 | * CALCULATE INTERACTIONS * |
1403 | **************************/ |
1404 | |
1405 | /* REACTION-FIELD ELECTROSTATICS */ |
1406 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
1407 | |
1408 | fscal = felec; |
1409 | |
1410 | /* Calculate temporary vectorial force */ |
1411 | tx = _mm_mul_ps(fscal,dx22); |
1412 | ty = _mm_mul_ps(fscal,dy22); |
1413 | tz = _mm_mul_ps(fscal,dz22); |
1414 | |
1415 | /* Update vectorial force */ |
1416 | fix2 = _mm_add_ps(fix2,tx); |
1417 | fiy2 = _mm_add_ps(fiy2,ty); |
1418 | fiz2 = _mm_add_ps(fiz2,tz); |
1419 | |
1420 | fjx2 = _mm_add_ps(fjx2,tx); |
1421 | fjy2 = _mm_add_ps(fjy2,ty); |
1422 | fjz2 = _mm_add_ps(fjz2,tz); |
1423 | |
1424 | fjptrA = f+j_coord_offsetA; |
1425 | fjptrB = f+j_coord_offsetB; |
1426 | fjptrC = f+j_coord_offsetC; |
1427 | fjptrD = f+j_coord_offsetD; |
1428 | |
1429 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1430 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1431 | |
1432 | /* Inner loop uses 250 flops */ |
1433 | } |
1434 | |
1435 | if(jidx<j_index_end) |
1436 | { |
1437 | |
1438 | /* Get j neighbor index, and coordinate index */ |
1439 | jnrlistA = jjnr[jidx]; |
1440 | jnrlistB = jjnr[jidx+1]; |
1441 | jnrlistC = jjnr[jidx+2]; |
1442 | jnrlistD = jjnr[jidx+3]; |
1443 | /* Sign of each element will be negative for non-real atoms. |
1444 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1445 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1446 | */ |
1447 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1448 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1449 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1450 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1451 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1452 | j_coord_offsetA = DIM3*jnrA; |
1453 | j_coord_offsetB = DIM3*jnrB; |
1454 | j_coord_offsetC = DIM3*jnrC; |
1455 | j_coord_offsetD = DIM3*jnrD; |
1456 | |
1457 | /* load j atom coordinates */ |
1458 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1459 | x+j_coord_offsetC,x+j_coord_offsetD, |
1460 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1461 | |
1462 | /* Calculate displacement vector */ |
1463 | dx00 = _mm_sub_ps(ix0,jx0); |
1464 | dy00 = _mm_sub_ps(iy0,jy0); |
1465 | dz00 = _mm_sub_ps(iz0,jz0); |
1466 | dx01 = _mm_sub_ps(ix0,jx1); |
1467 | dy01 = _mm_sub_ps(iy0,jy1); |
1468 | dz01 = _mm_sub_ps(iz0,jz1); |
1469 | dx02 = _mm_sub_ps(ix0,jx2); |
1470 | dy02 = _mm_sub_ps(iy0,jy2); |
1471 | dz02 = _mm_sub_ps(iz0,jz2); |
1472 | dx10 = _mm_sub_ps(ix1,jx0); |
1473 | dy10 = _mm_sub_ps(iy1,jy0); |
1474 | dz10 = _mm_sub_ps(iz1,jz0); |
1475 | dx11 = _mm_sub_ps(ix1,jx1); |
1476 | dy11 = _mm_sub_ps(iy1,jy1); |
1477 | dz11 = _mm_sub_ps(iz1,jz1); |
1478 | dx12 = _mm_sub_ps(ix1,jx2); |
1479 | dy12 = _mm_sub_ps(iy1,jy2); |
1480 | dz12 = _mm_sub_ps(iz1,jz2); |
1481 | dx20 = _mm_sub_ps(ix2,jx0); |
1482 | dy20 = _mm_sub_ps(iy2,jy0); |
1483 | dz20 = _mm_sub_ps(iz2,jz0); |
1484 | dx21 = _mm_sub_ps(ix2,jx1); |
1485 | dy21 = _mm_sub_ps(iy2,jy1); |
1486 | dz21 = _mm_sub_ps(iz2,jz1); |
1487 | dx22 = _mm_sub_ps(ix2,jx2); |
1488 | dy22 = _mm_sub_ps(iy2,jy2); |
1489 | dz22 = _mm_sub_ps(iz2,jz2); |
1490 | |
1491 | /* Calculate squared distance and things based on it */ |
1492 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1493 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1494 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1495 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1496 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1497 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1498 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1499 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1500 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1501 | |
1502 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1503 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1504 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1505 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1506 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1507 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1508 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1509 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1510 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1511 | |
1512 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1513 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1514 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1515 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1516 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1517 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1518 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1519 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1520 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1521 | |
1522 | fjx0 = _mm_setzero_ps(); |
1523 | fjy0 = _mm_setzero_ps(); |
1524 | fjz0 = _mm_setzero_ps(); |
1525 | fjx1 = _mm_setzero_ps(); |
1526 | fjy1 = _mm_setzero_ps(); |
1527 | fjz1 = _mm_setzero_ps(); |
1528 | fjx2 = _mm_setzero_ps(); |
1529 | fjy2 = _mm_setzero_ps(); |
1530 | fjz2 = _mm_setzero_ps(); |
1531 | |
1532 | /************************** |
1533 | * CALCULATE INTERACTIONS * |
1534 | **************************/ |
1535 | |
1536 | /* REACTION-FIELD ELECTROSTATICS */ |
1537 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
1538 | |
1539 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1540 | |
1541 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1542 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1543 | |
1544 | fscal = _mm_add_ps(felec,fvdw); |
1545 | |
1546 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1547 | |
1548 | /* Calculate temporary vectorial force */ |
1549 | tx = _mm_mul_ps(fscal,dx00); |
1550 | ty = _mm_mul_ps(fscal,dy00); |
1551 | tz = _mm_mul_ps(fscal,dz00); |
1552 | |
1553 | /* Update vectorial force */ |
1554 | fix0 = _mm_add_ps(fix0,tx); |
1555 | fiy0 = _mm_add_ps(fiy0,ty); |
1556 | fiz0 = _mm_add_ps(fiz0,tz); |
1557 | |
1558 | fjx0 = _mm_add_ps(fjx0,tx); |
1559 | fjy0 = _mm_add_ps(fjy0,ty); |
1560 | fjz0 = _mm_add_ps(fjz0,tz); |
1561 | |
1562 | /************************** |
1563 | * CALCULATE INTERACTIONS * |
1564 | **************************/ |
1565 | |
1566 | /* REACTION-FIELD ELECTROSTATICS */ |
1567 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
1568 | |
1569 | fscal = felec; |
1570 | |
1571 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1572 | |
1573 | /* Calculate temporary vectorial force */ |
1574 | tx = _mm_mul_ps(fscal,dx01); |
1575 | ty = _mm_mul_ps(fscal,dy01); |
1576 | tz = _mm_mul_ps(fscal,dz01); |
1577 | |
1578 | /* Update vectorial force */ |
1579 | fix0 = _mm_add_ps(fix0,tx); |
1580 | fiy0 = _mm_add_ps(fiy0,ty); |
1581 | fiz0 = _mm_add_ps(fiz0,tz); |
1582 | |
1583 | fjx1 = _mm_add_ps(fjx1,tx); |
1584 | fjy1 = _mm_add_ps(fjy1,ty); |
1585 | fjz1 = _mm_add_ps(fjz1,tz); |
1586 | |
1587 | /************************** |
1588 | * CALCULATE INTERACTIONS * |
1589 | **************************/ |
1590 | |
1591 | /* REACTION-FIELD ELECTROSTATICS */ |
1592 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
1593 | |
1594 | fscal = felec; |
1595 | |
1596 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1597 | |
1598 | /* Calculate temporary vectorial force */ |
1599 | tx = _mm_mul_ps(fscal,dx02); |
1600 | ty = _mm_mul_ps(fscal,dy02); |
1601 | tz = _mm_mul_ps(fscal,dz02); |
1602 | |
1603 | /* Update vectorial force */ |
1604 | fix0 = _mm_add_ps(fix0,tx); |
1605 | fiy0 = _mm_add_ps(fiy0,ty); |
1606 | fiz0 = _mm_add_ps(fiz0,tz); |
1607 | |
1608 | fjx2 = _mm_add_ps(fjx2,tx); |
1609 | fjy2 = _mm_add_ps(fjy2,ty); |
1610 | fjz2 = _mm_add_ps(fjz2,tz); |
1611 | |
1612 | /************************** |
1613 | * CALCULATE INTERACTIONS * |
1614 | **************************/ |
1615 | |
1616 | /* REACTION-FIELD ELECTROSTATICS */ |
1617 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1618 | |
1619 | fscal = felec; |
1620 | |
1621 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1622 | |
1623 | /* Calculate temporary vectorial force */ |
1624 | tx = _mm_mul_ps(fscal,dx10); |
1625 | ty = _mm_mul_ps(fscal,dy10); |
1626 | tz = _mm_mul_ps(fscal,dz10); |
1627 | |
1628 | /* Update vectorial force */ |
1629 | fix1 = _mm_add_ps(fix1,tx); |
1630 | fiy1 = _mm_add_ps(fiy1,ty); |
1631 | fiz1 = _mm_add_ps(fiz1,tz); |
1632 | |
1633 | fjx0 = _mm_add_ps(fjx0,tx); |
1634 | fjy0 = _mm_add_ps(fjy0,ty); |
1635 | fjz0 = _mm_add_ps(fjz0,tz); |
1636 | |
1637 | /************************** |
1638 | * CALCULATE INTERACTIONS * |
1639 | **************************/ |
1640 | |
1641 | /* REACTION-FIELD ELECTROSTATICS */ |
1642 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
1643 | |
1644 | fscal = felec; |
1645 | |
1646 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1647 | |
1648 | /* Calculate temporary vectorial force */ |
1649 | tx = _mm_mul_ps(fscal,dx11); |
1650 | ty = _mm_mul_ps(fscal,dy11); |
1651 | tz = _mm_mul_ps(fscal,dz11); |
1652 | |
1653 | /* Update vectorial force */ |
1654 | fix1 = _mm_add_ps(fix1,tx); |
1655 | fiy1 = _mm_add_ps(fiy1,ty); |
1656 | fiz1 = _mm_add_ps(fiz1,tz); |
1657 | |
1658 | fjx1 = _mm_add_ps(fjx1,tx); |
1659 | fjy1 = _mm_add_ps(fjy1,ty); |
1660 | fjz1 = _mm_add_ps(fjz1,tz); |
1661 | |
1662 | /************************** |
1663 | * CALCULATE INTERACTIONS * |
1664 | **************************/ |
1665 | |
1666 | /* REACTION-FIELD ELECTROSTATICS */ |
1667 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
1668 | |
1669 | fscal = felec; |
1670 | |
1671 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1672 | |
1673 | /* Calculate temporary vectorial force */ |
1674 | tx = _mm_mul_ps(fscal,dx12); |
1675 | ty = _mm_mul_ps(fscal,dy12); |
1676 | tz = _mm_mul_ps(fscal,dz12); |
1677 | |
1678 | /* Update vectorial force */ |
1679 | fix1 = _mm_add_ps(fix1,tx); |
1680 | fiy1 = _mm_add_ps(fiy1,ty); |
1681 | fiz1 = _mm_add_ps(fiz1,tz); |
1682 | |
1683 | fjx2 = _mm_add_ps(fjx2,tx); |
1684 | fjy2 = _mm_add_ps(fjy2,ty); |
1685 | fjz2 = _mm_add_ps(fjz2,tz); |
1686 | |
1687 | /************************** |
1688 | * CALCULATE INTERACTIONS * |
1689 | **************************/ |
1690 | |
1691 | /* REACTION-FIELD ELECTROSTATICS */ |
1692 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1693 | |
1694 | fscal = felec; |
1695 | |
1696 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1697 | |
1698 | /* Calculate temporary vectorial force */ |
1699 | tx = _mm_mul_ps(fscal,dx20); |
1700 | ty = _mm_mul_ps(fscal,dy20); |
1701 | tz = _mm_mul_ps(fscal,dz20); |
1702 | |
1703 | /* Update vectorial force */ |
1704 | fix2 = _mm_add_ps(fix2,tx); |
1705 | fiy2 = _mm_add_ps(fiy2,ty); |
1706 | fiz2 = _mm_add_ps(fiz2,tz); |
1707 | |
1708 | fjx0 = _mm_add_ps(fjx0,tx); |
1709 | fjy0 = _mm_add_ps(fjy0,ty); |
1710 | fjz0 = _mm_add_ps(fjz0,tz); |
1711 | |
1712 | /************************** |
1713 | * CALCULATE INTERACTIONS * |
1714 | **************************/ |
1715 | |
1716 | /* REACTION-FIELD ELECTROSTATICS */ |
1717 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
1718 | |
1719 | fscal = felec; |
1720 | |
1721 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1722 | |
1723 | /* Calculate temporary vectorial force */ |
1724 | tx = _mm_mul_ps(fscal,dx21); |
1725 | ty = _mm_mul_ps(fscal,dy21); |
1726 | tz = _mm_mul_ps(fscal,dz21); |
1727 | |
1728 | /* Update vectorial force */ |
1729 | fix2 = _mm_add_ps(fix2,tx); |
1730 | fiy2 = _mm_add_ps(fiy2,ty); |
1731 | fiz2 = _mm_add_ps(fiz2,tz); |
1732 | |
1733 | fjx1 = _mm_add_ps(fjx1,tx); |
1734 | fjy1 = _mm_add_ps(fjy1,ty); |
1735 | fjz1 = _mm_add_ps(fjz1,tz); |
1736 | |
1737 | /************************** |
1738 | * CALCULATE INTERACTIONS * |
1739 | **************************/ |
1740 | |
1741 | /* REACTION-FIELD ELECTROSTATICS */ |
1742 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
1743 | |
1744 | fscal = felec; |
1745 | |
1746 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1747 | |
1748 | /* Calculate temporary vectorial force */ |
1749 | tx = _mm_mul_ps(fscal,dx22); |
1750 | ty = _mm_mul_ps(fscal,dy22); |
1751 | tz = _mm_mul_ps(fscal,dz22); |
1752 | |
1753 | /* Update vectorial force */ |
1754 | fix2 = _mm_add_ps(fix2,tx); |
1755 | fiy2 = _mm_add_ps(fiy2,ty); |
1756 | fiz2 = _mm_add_ps(fiz2,tz); |
1757 | |
1758 | fjx2 = _mm_add_ps(fjx2,tx); |
1759 | fjy2 = _mm_add_ps(fjy2,ty); |
1760 | fjz2 = _mm_add_ps(fjz2,tz); |
1761 | |
1762 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1763 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1764 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1765 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1766 | |
1767 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1768 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1769 | |
1770 | /* Inner loop uses 250 flops */ |
1771 | } |
1772 | |
1773 | /* End of innermost loop */ |
1774 | |
1775 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1776 | f+i_coord_offset,fshift+i_shift_offset); |
1777 | |
1778 | /* Increment number of inner iterations */ |
1779 | inneriter += j_index_end - j_index_start; |
1780 | |
1781 | /* Outer loop uses 18 flops */ |
1782 | } |
1783 | |
1784 | /* Increment number of outer iterations */ |
1785 | outeriter += nri; |
1786 | |
1787 | /* Update outer/inner flops */ |
1788 | |
1789 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*18 + inneriter *250; |
1790 | } |