File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwNone_GeomW3W3_sse4_1_single.c |
Location: | line 111, column 22 |
Description: | Value stored to 'two' during its initialization 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 |
21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
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 |
27 | * consider code for inclusion in the official distribution, but |
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_VdwNone_GeomW3W3_VF_sse4_1_single |
54 | * Electrostatics interaction: ReactionField |
55 | * VdW interaction: None |
56 | * Geometry: Water3-Water3 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecRFCut_VdwNone_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 | __m128 dummy_mask,cutoff_mask; |
109 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
110 | __m128 one = _mm_set1_ps(1.0); |
111 | __m128 two = _mm_set1_ps(2.0); |
Value stored to 'two' during its initialization is never read | |
112 | x = xx[0]; |
113 | f = ff[0]; |
114 | |
115 | nri = nlist->nri; |
116 | iinr = nlist->iinr; |
117 | jindex = nlist->jindex; |
118 | jjnr = nlist->jjnr; |
119 | shiftidx = nlist->shift; |
120 | gid = nlist->gid; |
121 | shiftvec = fr->shift_vec[0]; |
122 | fshift = fr->fshift[0]; |
123 | facel = _mm_set1_ps(fr->epsfac); |
124 | charge = mdatoms->chargeA; |
125 | krf = _mm_set1_ps(fr->ic->k_rf); |
126 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
127 | crf = _mm_set1_ps(fr->ic->c_rf); |
128 | |
129 | /* Setup water-specific parameters */ |
130 | inr = nlist->iinr[0]; |
131 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
132 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
133 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
134 | |
135 | jq0 = _mm_set1_ps(charge[inr+0]); |
136 | jq1 = _mm_set1_ps(charge[inr+1]); |
137 | jq2 = _mm_set1_ps(charge[inr+2]); |
138 | qq00 = _mm_mul_ps(iq0,jq0); |
139 | qq01 = _mm_mul_ps(iq0,jq1); |
140 | qq02 = _mm_mul_ps(iq0,jq2); |
141 | qq10 = _mm_mul_ps(iq1,jq0); |
142 | qq11 = _mm_mul_ps(iq1,jq1); |
143 | qq12 = _mm_mul_ps(iq1,jq2); |
144 | qq20 = _mm_mul_ps(iq2,jq0); |
145 | qq21 = _mm_mul_ps(iq2,jq1); |
146 | qq22 = _mm_mul_ps(iq2,jq2); |
147 | |
148 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
149 | rcutoff_scalar = fr->rcoulomb; |
150 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
151 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
152 | |
153 | /* Avoid stupid compiler warnings */ |
154 | jnrA = jnrB = jnrC = jnrD = 0; |
155 | j_coord_offsetA = 0; |
156 | j_coord_offsetB = 0; |
157 | j_coord_offsetC = 0; |
158 | j_coord_offsetD = 0; |
159 | |
160 | outeriter = 0; |
161 | inneriter = 0; |
162 | |
163 | for(iidx=0;iidx<4*DIM3;iidx++) |
164 | { |
165 | scratch[iidx] = 0.0; |
166 | } |
167 | |
168 | /* Start outer loop over neighborlists */ |
169 | for(iidx=0; iidx<nri; iidx++) |
170 | { |
171 | /* Load shift vector for this list */ |
172 | i_shift_offset = DIM3*shiftidx[iidx]; |
173 | |
174 | /* Load limits for loop over neighbors */ |
175 | j_index_start = jindex[iidx]; |
176 | j_index_end = jindex[iidx+1]; |
177 | |
178 | /* Get outer coordinate index */ |
179 | inr = iinr[iidx]; |
180 | i_coord_offset = DIM3*inr; |
181 | |
182 | /* Load i particle coords and add shift vector */ |
183 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
184 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
185 | |
186 | fix0 = _mm_setzero_ps(); |
187 | fiy0 = _mm_setzero_ps(); |
188 | fiz0 = _mm_setzero_ps(); |
189 | fix1 = _mm_setzero_ps(); |
190 | fiy1 = _mm_setzero_ps(); |
191 | fiz1 = _mm_setzero_ps(); |
192 | fix2 = _mm_setzero_ps(); |
193 | fiy2 = _mm_setzero_ps(); |
194 | fiz2 = _mm_setzero_ps(); |
195 | |
196 | /* Reset potential sums */ |
197 | velecsum = _mm_setzero_ps(); |
198 | |
199 | /* Start inner kernel loop */ |
200 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
201 | { |
202 | |
203 | /* Get j neighbor index, and coordinate index */ |
204 | jnrA = jjnr[jidx]; |
205 | jnrB = jjnr[jidx+1]; |
206 | jnrC = jjnr[jidx+2]; |
207 | jnrD = jjnr[jidx+3]; |
208 | j_coord_offsetA = DIM3*jnrA; |
209 | j_coord_offsetB = DIM3*jnrB; |
210 | j_coord_offsetC = DIM3*jnrC; |
211 | j_coord_offsetD = DIM3*jnrD; |
212 | |
213 | /* load j atom coordinates */ |
214 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
215 | x+j_coord_offsetC,x+j_coord_offsetD, |
216 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
217 | |
218 | /* Calculate displacement vector */ |
219 | dx00 = _mm_sub_ps(ix0,jx0); |
220 | dy00 = _mm_sub_ps(iy0,jy0); |
221 | dz00 = _mm_sub_ps(iz0,jz0); |
222 | dx01 = _mm_sub_ps(ix0,jx1); |
223 | dy01 = _mm_sub_ps(iy0,jy1); |
224 | dz01 = _mm_sub_ps(iz0,jz1); |
225 | dx02 = _mm_sub_ps(ix0,jx2); |
226 | dy02 = _mm_sub_ps(iy0,jy2); |
227 | dz02 = _mm_sub_ps(iz0,jz2); |
228 | dx10 = _mm_sub_ps(ix1,jx0); |
229 | dy10 = _mm_sub_ps(iy1,jy0); |
230 | dz10 = _mm_sub_ps(iz1,jz0); |
231 | dx11 = _mm_sub_ps(ix1,jx1); |
232 | dy11 = _mm_sub_ps(iy1,jy1); |
233 | dz11 = _mm_sub_ps(iz1,jz1); |
234 | dx12 = _mm_sub_ps(ix1,jx2); |
235 | dy12 = _mm_sub_ps(iy1,jy2); |
236 | dz12 = _mm_sub_ps(iz1,jz2); |
237 | dx20 = _mm_sub_ps(ix2,jx0); |
238 | dy20 = _mm_sub_ps(iy2,jy0); |
239 | dz20 = _mm_sub_ps(iz2,jz0); |
240 | dx21 = _mm_sub_ps(ix2,jx1); |
241 | dy21 = _mm_sub_ps(iy2,jy1); |
242 | dz21 = _mm_sub_ps(iz2,jz1); |
243 | dx22 = _mm_sub_ps(ix2,jx2); |
244 | dy22 = _mm_sub_ps(iy2,jy2); |
245 | dz22 = _mm_sub_ps(iz2,jz2); |
246 | |
247 | /* Calculate squared distance and things based on it */ |
248 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
249 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
250 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
251 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
252 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
253 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
254 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
255 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
256 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
257 | |
258 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
259 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
260 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
261 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
262 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
263 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
264 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
265 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
266 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
267 | |
268 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
269 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
270 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
271 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
272 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
273 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
274 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
275 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
276 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
277 | |
278 | fjx0 = _mm_setzero_ps(); |
279 | fjy0 = _mm_setzero_ps(); |
280 | fjz0 = _mm_setzero_ps(); |
281 | fjx1 = _mm_setzero_ps(); |
282 | fjy1 = _mm_setzero_ps(); |
283 | fjz1 = _mm_setzero_ps(); |
284 | fjx2 = _mm_setzero_ps(); |
285 | fjy2 = _mm_setzero_ps(); |
286 | fjz2 = _mm_setzero_ps(); |
287 | |
288 | /************************** |
289 | * CALCULATE INTERACTIONS * |
290 | **************************/ |
291 | |
292 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
293 | { |
294 | |
295 | /* REACTION-FIELD ELECTROSTATICS */ |
296 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
297 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
298 | |
299 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
300 | |
301 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
302 | velec = _mm_and_ps(velec,cutoff_mask); |
303 | velecsum = _mm_add_ps(velecsum,velec); |
304 | |
305 | fscal = felec; |
306 | |
307 | fscal = _mm_and_ps(fscal,cutoff_mask); |
308 | |
309 | /* Calculate temporary vectorial force */ |
310 | tx = _mm_mul_ps(fscal,dx00); |
311 | ty = _mm_mul_ps(fscal,dy00); |
312 | tz = _mm_mul_ps(fscal,dz00); |
313 | |
314 | /* Update vectorial force */ |
315 | fix0 = _mm_add_ps(fix0,tx); |
316 | fiy0 = _mm_add_ps(fiy0,ty); |
317 | fiz0 = _mm_add_ps(fiz0,tz); |
318 | |
319 | fjx0 = _mm_add_ps(fjx0,tx); |
320 | fjy0 = _mm_add_ps(fjy0,ty); |
321 | fjz0 = _mm_add_ps(fjz0,tz); |
322 | |
323 | } |
324 | |
325 | /************************** |
326 | * CALCULATE INTERACTIONS * |
327 | **************************/ |
328 | |
329 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
330 | { |
331 | |
332 | /* REACTION-FIELD ELECTROSTATICS */ |
333 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf)); |
334 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
335 | |
336 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
337 | |
338 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
339 | velec = _mm_and_ps(velec,cutoff_mask); |
340 | velecsum = _mm_add_ps(velecsum,velec); |
341 | |
342 | fscal = felec; |
343 | |
344 | fscal = _mm_and_ps(fscal,cutoff_mask); |
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 | |
362 | /************************** |
363 | * CALCULATE INTERACTIONS * |
364 | **************************/ |
365 | |
366 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
367 | { |
368 | |
369 | /* REACTION-FIELD ELECTROSTATICS */ |
370 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf)); |
371 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
372 | |
373 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
374 | |
375 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
376 | velec = _mm_and_ps(velec,cutoff_mask); |
377 | velecsum = _mm_add_ps(velecsum,velec); |
378 | |
379 | fscal = felec; |
380 | |
381 | fscal = _mm_and_ps(fscal,cutoff_mask); |
382 | |
383 | /* Calculate temporary vectorial force */ |
384 | tx = _mm_mul_ps(fscal,dx02); |
385 | ty = _mm_mul_ps(fscal,dy02); |
386 | tz = _mm_mul_ps(fscal,dz02); |
387 | |
388 | /* Update vectorial force */ |
389 | fix0 = _mm_add_ps(fix0,tx); |
390 | fiy0 = _mm_add_ps(fiy0,ty); |
391 | fiz0 = _mm_add_ps(fiz0,tz); |
392 | |
393 | fjx2 = _mm_add_ps(fjx2,tx); |
394 | fjy2 = _mm_add_ps(fjy2,ty); |
395 | fjz2 = _mm_add_ps(fjz2,tz); |
396 | |
397 | } |
398 | |
399 | /************************** |
400 | * CALCULATE INTERACTIONS * |
401 | **************************/ |
402 | |
403 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
404 | { |
405 | |
406 | /* REACTION-FIELD ELECTROSTATICS */ |
407 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
408 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
409 | |
410 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
411 | |
412 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
413 | velec = _mm_and_ps(velec,cutoff_mask); |
414 | velecsum = _mm_add_ps(velecsum,velec); |
415 | |
416 | fscal = felec; |
417 | |
418 | fscal = _mm_and_ps(fscal,cutoff_mask); |
419 | |
420 | /* Calculate temporary vectorial force */ |
421 | tx = _mm_mul_ps(fscal,dx10); |
422 | ty = _mm_mul_ps(fscal,dy10); |
423 | tz = _mm_mul_ps(fscal,dz10); |
424 | |
425 | /* Update vectorial force */ |
426 | fix1 = _mm_add_ps(fix1,tx); |
427 | fiy1 = _mm_add_ps(fiy1,ty); |
428 | fiz1 = _mm_add_ps(fiz1,tz); |
429 | |
430 | fjx0 = _mm_add_ps(fjx0,tx); |
431 | fjy0 = _mm_add_ps(fjy0,ty); |
432 | fjz0 = _mm_add_ps(fjz0,tz); |
433 | |
434 | } |
435 | |
436 | /************************** |
437 | * CALCULATE INTERACTIONS * |
438 | **************************/ |
439 | |
440 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
441 | { |
442 | |
443 | /* REACTION-FIELD ELECTROSTATICS */ |
444 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
445 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
446 | |
447 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
448 | |
449 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
450 | velec = _mm_and_ps(velec,cutoff_mask); |
451 | velecsum = _mm_add_ps(velecsum,velec); |
452 | |
453 | fscal = felec; |
454 | |
455 | fscal = _mm_and_ps(fscal,cutoff_mask); |
456 | |
457 | /* Calculate temporary vectorial force */ |
458 | tx = _mm_mul_ps(fscal,dx11); |
459 | ty = _mm_mul_ps(fscal,dy11); |
460 | tz = _mm_mul_ps(fscal,dz11); |
461 | |
462 | /* Update vectorial force */ |
463 | fix1 = _mm_add_ps(fix1,tx); |
464 | fiy1 = _mm_add_ps(fiy1,ty); |
465 | fiz1 = _mm_add_ps(fiz1,tz); |
466 | |
467 | fjx1 = _mm_add_ps(fjx1,tx); |
468 | fjy1 = _mm_add_ps(fjy1,ty); |
469 | fjz1 = _mm_add_ps(fjz1,tz); |
470 | |
471 | } |
472 | |
473 | /************************** |
474 | * CALCULATE INTERACTIONS * |
475 | **************************/ |
476 | |
477 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
478 | { |
479 | |
480 | /* REACTION-FIELD ELECTROSTATICS */ |
481 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
482 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
483 | |
484 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
485 | |
486 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
487 | velec = _mm_and_ps(velec,cutoff_mask); |
488 | velecsum = _mm_add_ps(velecsum,velec); |
489 | |
490 | fscal = felec; |
491 | |
492 | fscal = _mm_and_ps(fscal,cutoff_mask); |
493 | |
494 | /* Calculate temporary vectorial force */ |
495 | tx = _mm_mul_ps(fscal,dx12); |
496 | ty = _mm_mul_ps(fscal,dy12); |
497 | tz = _mm_mul_ps(fscal,dz12); |
498 | |
499 | /* Update vectorial force */ |
500 | fix1 = _mm_add_ps(fix1,tx); |
501 | fiy1 = _mm_add_ps(fiy1,ty); |
502 | fiz1 = _mm_add_ps(fiz1,tz); |
503 | |
504 | fjx2 = _mm_add_ps(fjx2,tx); |
505 | fjy2 = _mm_add_ps(fjy2,ty); |
506 | fjz2 = _mm_add_ps(fjz2,tz); |
507 | |
508 | } |
509 | |
510 | /************************** |
511 | * CALCULATE INTERACTIONS * |
512 | **************************/ |
513 | |
514 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
515 | { |
516 | |
517 | /* REACTION-FIELD ELECTROSTATICS */ |
518 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
519 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
520 | |
521 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
522 | |
523 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
524 | velec = _mm_and_ps(velec,cutoff_mask); |
525 | velecsum = _mm_add_ps(velecsum,velec); |
526 | |
527 | fscal = felec; |
528 | |
529 | fscal = _mm_and_ps(fscal,cutoff_mask); |
530 | |
531 | /* Calculate temporary vectorial force */ |
532 | tx = _mm_mul_ps(fscal,dx20); |
533 | ty = _mm_mul_ps(fscal,dy20); |
534 | tz = _mm_mul_ps(fscal,dz20); |
535 | |
536 | /* Update vectorial force */ |
537 | fix2 = _mm_add_ps(fix2,tx); |
538 | fiy2 = _mm_add_ps(fiy2,ty); |
539 | fiz2 = _mm_add_ps(fiz2,tz); |
540 | |
541 | fjx0 = _mm_add_ps(fjx0,tx); |
542 | fjy0 = _mm_add_ps(fjy0,ty); |
543 | fjz0 = _mm_add_ps(fjz0,tz); |
544 | |
545 | } |
546 | |
547 | /************************** |
548 | * CALCULATE INTERACTIONS * |
549 | **************************/ |
550 | |
551 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
552 | { |
553 | |
554 | /* REACTION-FIELD ELECTROSTATICS */ |
555 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
556 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
557 | |
558 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
559 | |
560 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
561 | velec = _mm_and_ps(velec,cutoff_mask); |
562 | velecsum = _mm_add_ps(velecsum,velec); |
563 | |
564 | fscal = felec; |
565 | |
566 | fscal = _mm_and_ps(fscal,cutoff_mask); |
567 | |
568 | /* Calculate temporary vectorial force */ |
569 | tx = _mm_mul_ps(fscal,dx21); |
570 | ty = _mm_mul_ps(fscal,dy21); |
571 | tz = _mm_mul_ps(fscal,dz21); |
572 | |
573 | /* Update vectorial force */ |
574 | fix2 = _mm_add_ps(fix2,tx); |
575 | fiy2 = _mm_add_ps(fiy2,ty); |
576 | fiz2 = _mm_add_ps(fiz2,tz); |
577 | |
578 | fjx1 = _mm_add_ps(fjx1,tx); |
579 | fjy1 = _mm_add_ps(fjy1,ty); |
580 | fjz1 = _mm_add_ps(fjz1,tz); |
581 | |
582 | } |
583 | |
584 | /************************** |
585 | * CALCULATE INTERACTIONS * |
586 | **************************/ |
587 | |
588 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
589 | { |
590 | |
591 | /* REACTION-FIELD ELECTROSTATICS */ |
592 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
593 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
594 | |
595 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
596 | |
597 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
598 | velec = _mm_and_ps(velec,cutoff_mask); |
599 | velecsum = _mm_add_ps(velecsum,velec); |
600 | |
601 | fscal = felec; |
602 | |
603 | fscal = _mm_and_ps(fscal,cutoff_mask); |
604 | |
605 | /* Calculate temporary vectorial force */ |
606 | tx = _mm_mul_ps(fscal,dx22); |
607 | ty = _mm_mul_ps(fscal,dy22); |
608 | tz = _mm_mul_ps(fscal,dz22); |
609 | |
610 | /* Update vectorial force */ |
611 | fix2 = _mm_add_ps(fix2,tx); |
612 | fiy2 = _mm_add_ps(fiy2,ty); |
613 | fiz2 = _mm_add_ps(fiz2,tz); |
614 | |
615 | fjx2 = _mm_add_ps(fjx2,tx); |
616 | fjy2 = _mm_add_ps(fjy2,ty); |
617 | fjz2 = _mm_add_ps(fjz2,tz); |
618 | |
619 | } |
620 | |
621 | fjptrA = f+j_coord_offsetA; |
622 | fjptrB = f+j_coord_offsetB; |
623 | fjptrC = f+j_coord_offsetC; |
624 | fjptrD = f+j_coord_offsetD; |
625 | |
626 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
627 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
628 | |
629 | /* Inner loop uses 324 flops */ |
630 | } |
631 | |
632 | if(jidx<j_index_end) |
633 | { |
634 | |
635 | /* Get j neighbor index, and coordinate index */ |
636 | jnrlistA = jjnr[jidx]; |
637 | jnrlistB = jjnr[jidx+1]; |
638 | jnrlistC = jjnr[jidx+2]; |
639 | jnrlistD = jjnr[jidx+3]; |
640 | /* Sign of each element will be negative for non-real atoms. |
641 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
642 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
643 | */ |
644 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
645 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
646 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
647 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
648 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
649 | j_coord_offsetA = DIM3*jnrA; |
650 | j_coord_offsetB = DIM3*jnrB; |
651 | j_coord_offsetC = DIM3*jnrC; |
652 | j_coord_offsetD = DIM3*jnrD; |
653 | |
654 | /* load j atom coordinates */ |
655 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
656 | x+j_coord_offsetC,x+j_coord_offsetD, |
657 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
658 | |
659 | /* Calculate displacement vector */ |
660 | dx00 = _mm_sub_ps(ix0,jx0); |
661 | dy00 = _mm_sub_ps(iy0,jy0); |
662 | dz00 = _mm_sub_ps(iz0,jz0); |
663 | dx01 = _mm_sub_ps(ix0,jx1); |
664 | dy01 = _mm_sub_ps(iy0,jy1); |
665 | dz01 = _mm_sub_ps(iz0,jz1); |
666 | dx02 = _mm_sub_ps(ix0,jx2); |
667 | dy02 = _mm_sub_ps(iy0,jy2); |
668 | dz02 = _mm_sub_ps(iz0,jz2); |
669 | dx10 = _mm_sub_ps(ix1,jx0); |
670 | dy10 = _mm_sub_ps(iy1,jy0); |
671 | dz10 = _mm_sub_ps(iz1,jz0); |
672 | dx11 = _mm_sub_ps(ix1,jx1); |
673 | dy11 = _mm_sub_ps(iy1,jy1); |
674 | dz11 = _mm_sub_ps(iz1,jz1); |
675 | dx12 = _mm_sub_ps(ix1,jx2); |
676 | dy12 = _mm_sub_ps(iy1,jy2); |
677 | dz12 = _mm_sub_ps(iz1,jz2); |
678 | dx20 = _mm_sub_ps(ix2,jx0); |
679 | dy20 = _mm_sub_ps(iy2,jy0); |
680 | dz20 = _mm_sub_ps(iz2,jz0); |
681 | dx21 = _mm_sub_ps(ix2,jx1); |
682 | dy21 = _mm_sub_ps(iy2,jy1); |
683 | dz21 = _mm_sub_ps(iz2,jz1); |
684 | dx22 = _mm_sub_ps(ix2,jx2); |
685 | dy22 = _mm_sub_ps(iy2,jy2); |
686 | dz22 = _mm_sub_ps(iz2,jz2); |
687 | |
688 | /* Calculate squared distance and things based on it */ |
689 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
690 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
691 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
692 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
693 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
694 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
695 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
696 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
697 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
698 | |
699 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
700 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
701 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
702 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
703 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
704 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
705 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
706 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
707 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
708 | |
709 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
710 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
711 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
712 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
713 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
714 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
715 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
716 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
717 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
718 | |
719 | fjx0 = _mm_setzero_ps(); |
720 | fjy0 = _mm_setzero_ps(); |
721 | fjz0 = _mm_setzero_ps(); |
722 | fjx1 = _mm_setzero_ps(); |
723 | fjy1 = _mm_setzero_ps(); |
724 | fjz1 = _mm_setzero_ps(); |
725 | fjx2 = _mm_setzero_ps(); |
726 | fjy2 = _mm_setzero_ps(); |
727 | fjz2 = _mm_setzero_ps(); |
728 | |
729 | /************************** |
730 | * CALCULATE INTERACTIONS * |
731 | **************************/ |
732 | |
733 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
734 | { |
735 | |
736 | /* REACTION-FIELD ELECTROSTATICS */ |
737 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
738 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
739 | |
740 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
741 | |
742 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
743 | velec = _mm_and_ps(velec,cutoff_mask); |
744 | velec = _mm_andnot_ps(dummy_mask,velec); |
745 | velecsum = _mm_add_ps(velecsum,velec); |
746 | |
747 | fscal = felec; |
748 | |
749 | fscal = _mm_and_ps(fscal,cutoff_mask); |
750 | |
751 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
752 | |
753 | /* Calculate temporary vectorial force */ |
754 | tx = _mm_mul_ps(fscal,dx00); |
755 | ty = _mm_mul_ps(fscal,dy00); |
756 | tz = _mm_mul_ps(fscal,dz00); |
757 | |
758 | /* Update vectorial force */ |
759 | fix0 = _mm_add_ps(fix0,tx); |
760 | fiy0 = _mm_add_ps(fiy0,ty); |
761 | fiz0 = _mm_add_ps(fiz0,tz); |
762 | |
763 | fjx0 = _mm_add_ps(fjx0,tx); |
764 | fjy0 = _mm_add_ps(fjy0,ty); |
765 | fjz0 = _mm_add_ps(fjz0,tz); |
766 | |
767 | } |
768 | |
769 | /************************** |
770 | * CALCULATE INTERACTIONS * |
771 | **************************/ |
772 | |
773 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
774 | { |
775 | |
776 | /* REACTION-FIELD ELECTROSTATICS */ |
777 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf)); |
778 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
779 | |
780 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
781 | |
782 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
783 | velec = _mm_and_ps(velec,cutoff_mask); |
784 | velec = _mm_andnot_ps(dummy_mask,velec); |
785 | velecsum = _mm_add_ps(velecsum,velec); |
786 | |
787 | fscal = felec; |
788 | |
789 | fscal = _mm_and_ps(fscal,cutoff_mask); |
790 | |
791 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
792 | |
793 | /* Calculate temporary vectorial force */ |
794 | tx = _mm_mul_ps(fscal,dx01); |
795 | ty = _mm_mul_ps(fscal,dy01); |
796 | tz = _mm_mul_ps(fscal,dz01); |
797 | |
798 | /* Update vectorial force */ |
799 | fix0 = _mm_add_ps(fix0,tx); |
800 | fiy0 = _mm_add_ps(fiy0,ty); |
801 | fiz0 = _mm_add_ps(fiz0,tz); |
802 | |
803 | fjx1 = _mm_add_ps(fjx1,tx); |
804 | fjy1 = _mm_add_ps(fjy1,ty); |
805 | fjz1 = _mm_add_ps(fjz1,tz); |
806 | |
807 | } |
808 | |
809 | /************************** |
810 | * CALCULATE INTERACTIONS * |
811 | **************************/ |
812 | |
813 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
814 | { |
815 | |
816 | /* REACTION-FIELD ELECTROSTATICS */ |
817 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf)); |
818 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
819 | |
820 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
821 | |
822 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
823 | velec = _mm_and_ps(velec,cutoff_mask); |
824 | velec = _mm_andnot_ps(dummy_mask,velec); |
825 | velecsum = _mm_add_ps(velecsum,velec); |
826 | |
827 | fscal = felec; |
828 | |
829 | fscal = _mm_and_ps(fscal,cutoff_mask); |
830 | |
831 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
832 | |
833 | /* Calculate temporary vectorial force */ |
834 | tx = _mm_mul_ps(fscal,dx02); |
835 | ty = _mm_mul_ps(fscal,dy02); |
836 | tz = _mm_mul_ps(fscal,dz02); |
837 | |
838 | /* Update vectorial force */ |
839 | fix0 = _mm_add_ps(fix0,tx); |
840 | fiy0 = _mm_add_ps(fiy0,ty); |
841 | fiz0 = _mm_add_ps(fiz0,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 | |
849 | /************************** |
850 | * CALCULATE INTERACTIONS * |
851 | **************************/ |
852 | |
853 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
854 | { |
855 | |
856 | /* REACTION-FIELD ELECTROSTATICS */ |
857 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
858 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
859 | |
860 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
861 | |
862 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
863 | velec = _mm_and_ps(velec,cutoff_mask); |
864 | velec = _mm_andnot_ps(dummy_mask,velec); |
865 | velecsum = _mm_add_ps(velecsum,velec); |
866 | |
867 | fscal = felec; |
868 | |
869 | fscal = _mm_and_ps(fscal,cutoff_mask); |
870 | |
871 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
872 | |
873 | /* Calculate temporary vectorial force */ |
874 | tx = _mm_mul_ps(fscal,dx10); |
875 | ty = _mm_mul_ps(fscal,dy10); |
876 | tz = _mm_mul_ps(fscal,dz10); |
877 | |
878 | /* Update vectorial force */ |
879 | fix1 = _mm_add_ps(fix1,tx); |
880 | fiy1 = _mm_add_ps(fiy1,ty); |
881 | fiz1 = _mm_add_ps(fiz1,tz); |
882 | |
883 | fjx0 = _mm_add_ps(fjx0,tx); |
884 | fjy0 = _mm_add_ps(fjy0,ty); |
885 | fjz0 = _mm_add_ps(fjz0,tz); |
886 | |
887 | } |
888 | |
889 | /************************** |
890 | * CALCULATE INTERACTIONS * |
891 | **************************/ |
892 | |
893 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
894 | { |
895 | |
896 | /* REACTION-FIELD ELECTROSTATICS */ |
897 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
898 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
899 | |
900 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
901 | |
902 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
903 | velec = _mm_and_ps(velec,cutoff_mask); |
904 | velec = _mm_andnot_ps(dummy_mask,velec); |
905 | velecsum = _mm_add_ps(velecsum,velec); |
906 | |
907 | fscal = felec; |
908 | |
909 | fscal = _mm_and_ps(fscal,cutoff_mask); |
910 | |
911 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
912 | |
913 | /* Calculate temporary vectorial force */ |
914 | tx = _mm_mul_ps(fscal,dx11); |
915 | ty = _mm_mul_ps(fscal,dy11); |
916 | tz = _mm_mul_ps(fscal,dz11); |
917 | |
918 | /* Update vectorial force */ |
919 | fix1 = _mm_add_ps(fix1,tx); |
920 | fiy1 = _mm_add_ps(fiy1,ty); |
921 | fiz1 = _mm_add_ps(fiz1,tz); |
922 | |
923 | fjx1 = _mm_add_ps(fjx1,tx); |
924 | fjy1 = _mm_add_ps(fjy1,ty); |
925 | fjz1 = _mm_add_ps(fjz1,tz); |
926 | |
927 | } |
928 | |
929 | /************************** |
930 | * CALCULATE INTERACTIONS * |
931 | **************************/ |
932 | |
933 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
934 | { |
935 | |
936 | /* REACTION-FIELD ELECTROSTATICS */ |
937 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
938 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
939 | |
940 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
941 | |
942 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
943 | velec = _mm_and_ps(velec,cutoff_mask); |
944 | velec = _mm_andnot_ps(dummy_mask,velec); |
945 | velecsum = _mm_add_ps(velecsum,velec); |
946 | |
947 | fscal = felec; |
948 | |
949 | fscal = _mm_and_ps(fscal,cutoff_mask); |
950 | |
951 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
952 | |
953 | /* Calculate temporary vectorial force */ |
954 | tx = _mm_mul_ps(fscal,dx12); |
955 | ty = _mm_mul_ps(fscal,dy12); |
956 | tz = _mm_mul_ps(fscal,dz12); |
957 | |
958 | /* Update vectorial force */ |
959 | fix1 = _mm_add_ps(fix1,tx); |
960 | fiy1 = _mm_add_ps(fiy1,ty); |
961 | fiz1 = _mm_add_ps(fiz1,tz); |
962 | |
963 | fjx2 = _mm_add_ps(fjx2,tx); |
964 | fjy2 = _mm_add_ps(fjy2,ty); |
965 | fjz2 = _mm_add_ps(fjz2,tz); |
966 | |
967 | } |
968 | |
969 | /************************** |
970 | * CALCULATE INTERACTIONS * |
971 | **************************/ |
972 | |
973 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
974 | { |
975 | |
976 | /* REACTION-FIELD ELECTROSTATICS */ |
977 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
978 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
979 | |
980 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
981 | |
982 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
983 | velec = _mm_and_ps(velec,cutoff_mask); |
984 | velec = _mm_andnot_ps(dummy_mask,velec); |
985 | velecsum = _mm_add_ps(velecsum,velec); |
986 | |
987 | fscal = felec; |
988 | |
989 | fscal = _mm_and_ps(fscal,cutoff_mask); |
990 | |
991 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
992 | |
993 | /* Calculate temporary vectorial force */ |
994 | tx = _mm_mul_ps(fscal,dx20); |
995 | ty = _mm_mul_ps(fscal,dy20); |
996 | tz = _mm_mul_ps(fscal,dz20); |
997 | |
998 | /* Update vectorial force */ |
999 | fix2 = _mm_add_ps(fix2,tx); |
1000 | fiy2 = _mm_add_ps(fiy2,ty); |
1001 | fiz2 = _mm_add_ps(fiz2,tz); |
1002 | |
1003 | fjx0 = _mm_add_ps(fjx0,tx); |
1004 | fjy0 = _mm_add_ps(fjy0,ty); |
1005 | fjz0 = _mm_add_ps(fjz0,tz); |
1006 | |
1007 | } |
1008 | |
1009 | /************************** |
1010 | * CALCULATE INTERACTIONS * |
1011 | **************************/ |
1012 | |
1013 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1014 | { |
1015 | |
1016 | /* REACTION-FIELD ELECTROSTATICS */ |
1017 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
1018 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
1019 | |
1020 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1021 | |
1022 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1023 | velec = _mm_and_ps(velec,cutoff_mask); |
1024 | velec = _mm_andnot_ps(dummy_mask,velec); |
1025 | velecsum = _mm_add_ps(velecsum,velec); |
1026 | |
1027 | fscal = felec; |
1028 | |
1029 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1030 | |
1031 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1032 | |
1033 | /* Calculate temporary vectorial force */ |
1034 | tx = _mm_mul_ps(fscal,dx21); |
1035 | ty = _mm_mul_ps(fscal,dy21); |
1036 | tz = _mm_mul_ps(fscal,dz21); |
1037 | |
1038 | /* Update vectorial force */ |
1039 | fix2 = _mm_add_ps(fix2,tx); |
1040 | fiy2 = _mm_add_ps(fiy2,ty); |
1041 | fiz2 = _mm_add_ps(fiz2,tz); |
1042 | |
1043 | fjx1 = _mm_add_ps(fjx1,tx); |
1044 | fjy1 = _mm_add_ps(fjy1,ty); |
1045 | fjz1 = _mm_add_ps(fjz1,tz); |
1046 | |
1047 | } |
1048 | |
1049 | /************************** |
1050 | * CALCULATE INTERACTIONS * |
1051 | **************************/ |
1052 | |
1053 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1054 | { |
1055 | |
1056 | /* REACTION-FIELD ELECTROSTATICS */ |
1057 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
1058 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
1059 | |
1060 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1061 | |
1062 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1063 | velec = _mm_and_ps(velec,cutoff_mask); |
1064 | velec = _mm_andnot_ps(dummy_mask,velec); |
1065 | velecsum = _mm_add_ps(velecsum,velec); |
1066 | |
1067 | fscal = felec; |
1068 | |
1069 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1070 | |
1071 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1072 | |
1073 | /* Calculate temporary vectorial force */ |
1074 | tx = _mm_mul_ps(fscal,dx22); |
1075 | ty = _mm_mul_ps(fscal,dy22); |
1076 | tz = _mm_mul_ps(fscal,dz22); |
1077 | |
1078 | /* Update vectorial force */ |
1079 | fix2 = _mm_add_ps(fix2,tx); |
1080 | fiy2 = _mm_add_ps(fiy2,ty); |
1081 | fiz2 = _mm_add_ps(fiz2,tz); |
1082 | |
1083 | fjx2 = _mm_add_ps(fjx2,tx); |
1084 | fjy2 = _mm_add_ps(fjy2,ty); |
1085 | fjz2 = _mm_add_ps(fjz2,tz); |
1086 | |
1087 | } |
1088 | |
1089 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1090 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1091 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1092 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1093 | |
1094 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1095 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1096 | |
1097 | /* Inner loop uses 324 flops */ |
1098 | } |
1099 | |
1100 | /* End of innermost loop */ |
1101 | |
1102 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1103 | f+i_coord_offset,fshift+i_shift_offset); |
1104 | |
1105 | ggid = gid[iidx]; |
1106 | /* Update potential energies */ |
1107 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1108 | |
1109 | /* Increment number of inner iterations */ |
1110 | inneriter += j_index_end - j_index_start; |
1111 | |
1112 | /* Outer loop uses 19 flops */ |
1113 | } |
1114 | |
1115 | /* Increment number of outer iterations */ |
1116 | outeriter += nri; |
1117 | |
1118 | /* Update outer/inner flops */ |
1119 | |
1120 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*324)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_VF] += outeriter*19 + inneriter *324; |
1121 | } |
1122 | /* |
1123 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sse4_1_single |
1124 | * Electrostatics interaction: ReactionField |
1125 | * VdW interaction: None |
1126 | * Geometry: Water3-Water3 |
1127 | * Calculate force/pot: Force |
1128 | */ |
1129 | void |
1130 | nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sse4_1_single |
1131 | (t_nblist * gmx_restrict nlist, |
1132 | rvec * gmx_restrict xx, |
1133 | rvec * gmx_restrict ff, |
1134 | t_forcerec * gmx_restrict fr, |
1135 | t_mdatoms * gmx_restrict mdatoms, |
1136 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1137 | t_nrnb * gmx_restrict nrnb) |
1138 | { |
1139 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1140 | * just 0 for non-waters. |
1141 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1142 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1143 | */ |
1144 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1145 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1146 | int jnrA,jnrB,jnrC,jnrD; |
1147 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1148 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1149 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1150 | real rcutoff_scalar; |
1151 | real *shiftvec,*fshift,*x,*f; |
1152 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1153 | real scratch[4*DIM3]; |
1154 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1155 | int vdwioffset0; |
1156 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1157 | int vdwioffset1; |
1158 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1159 | int vdwioffset2; |
1160 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1161 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1162 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1163 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1164 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1165 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1166 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1167 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1168 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
1169 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
1170 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
1171 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1172 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1173 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
1174 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1175 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1176 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1177 | real *charge; |
1178 | __m128 dummy_mask,cutoff_mask; |
1179 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1180 | __m128 one = _mm_set1_ps(1.0); |
1181 | __m128 two = _mm_set1_ps(2.0); |
1182 | x = xx[0]; |
1183 | f = ff[0]; |
1184 | |
1185 | nri = nlist->nri; |
1186 | iinr = nlist->iinr; |
1187 | jindex = nlist->jindex; |
1188 | jjnr = nlist->jjnr; |
1189 | shiftidx = nlist->shift; |
1190 | gid = nlist->gid; |
1191 | shiftvec = fr->shift_vec[0]; |
1192 | fshift = fr->fshift[0]; |
1193 | facel = _mm_set1_ps(fr->epsfac); |
1194 | charge = mdatoms->chargeA; |
1195 | krf = _mm_set1_ps(fr->ic->k_rf); |
1196 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
1197 | crf = _mm_set1_ps(fr->ic->c_rf); |
1198 | |
1199 | /* Setup water-specific parameters */ |
1200 | inr = nlist->iinr[0]; |
1201 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
1202 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1203 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1204 | |
1205 | jq0 = _mm_set1_ps(charge[inr+0]); |
1206 | jq1 = _mm_set1_ps(charge[inr+1]); |
1207 | jq2 = _mm_set1_ps(charge[inr+2]); |
1208 | qq00 = _mm_mul_ps(iq0,jq0); |
1209 | qq01 = _mm_mul_ps(iq0,jq1); |
1210 | qq02 = _mm_mul_ps(iq0,jq2); |
1211 | qq10 = _mm_mul_ps(iq1,jq0); |
1212 | qq11 = _mm_mul_ps(iq1,jq1); |
1213 | qq12 = _mm_mul_ps(iq1,jq2); |
1214 | qq20 = _mm_mul_ps(iq2,jq0); |
1215 | qq21 = _mm_mul_ps(iq2,jq1); |
1216 | qq22 = _mm_mul_ps(iq2,jq2); |
1217 | |
1218 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
1219 | rcutoff_scalar = fr->rcoulomb; |
1220 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
1221 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
1222 | |
1223 | /* Avoid stupid compiler warnings */ |
1224 | jnrA = jnrB = jnrC = jnrD = 0; |
1225 | j_coord_offsetA = 0; |
1226 | j_coord_offsetB = 0; |
1227 | j_coord_offsetC = 0; |
1228 | j_coord_offsetD = 0; |
1229 | |
1230 | outeriter = 0; |
1231 | inneriter = 0; |
1232 | |
1233 | for(iidx=0;iidx<4*DIM3;iidx++) |
1234 | { |
1235 | scratch[iidx] = 0.0; |
1236 | } |
1237 | |
1238 | /* Start outer loop over neighborlists */ |
1239 | for(iidx=0; iidx<nri; iidx++) |
1240 | { |
1241 | /* Load shift vector for this list */ |
1242 | i_shift_offset = DIM3*shiftidx[iidx]; |
1243 | |
1244 | /* Load limits for loop over neighbors */ |
1245 | j_index_start = jindex[iidx]; |
1246 | j_index_end = jindex[iidx+1]; |
1247 | |
1248 | /* Get outer coordinate index */ |
1249 | inr = iinr[iidx]; |
1250 | i_coord_offset = DIM3*inr; |
1251 | |
1252 | /* Load i particle coords and add shift vector */ |
1253 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1254 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
1255 | |
1256 | fix0 = _mm_setzero_ps(); |
1257 | fiy0 = _mm_setzero_ps(); |
1258 | fiz0 = _mm_setzero_ps(); |
1259 | fix1 = _mm_setzero_ps(); |
1260 | fiy1 = _mm_setzero_ps(); |
1261 | fiz1 = _mm_setzero_ps(); |
1262 | fix2 = _mm_setzero_ps(); |
1263 | fiy2 = _mm_setzero_ps(); |
1264 | fiz2 = _mm_setzero_ps(); |
1265 | |
1266 | /* Start inner kernel loop */ |
1267 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1268 | { |
1269 | |
1270 | /* Get j neighbor index, and coordinate index */ |
1271 | jnrA = jjnr[jidx]; |
1272 | jnrB = jjnr[jidx+1]; |
1273 | jnrC = jjnr[jidx+2]; |
1274 | jnrD = jjnr[jidx+3]; |
1275 | j_coord_offsetA = DIM3*jnrA; |
1276 | j_coord_offsetB = DIM3*jnrB; |
1277 | j_coord_offsetC = DIM3*jnrC; |
1278 | j_coord_offsetD = DIM3*jnrD; |
1279 | |
1280 | /* load j atom coordinates */ |
1281 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1282 | x+j_coord_offsetC,x+j_coord_offsetD, |
1283 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1284 | |
1285 | /* Calculate displacement vector */ |
1286 | dx00 = _mm_sub_ps(ix0,jx0); |
1287 | dy00 = _mm_sub_ps(iy0,jy0); |
1288 | dz00 = _mm_sub_ps(iz0,jz0); |
1289 | dx01 = _mm_sub_ps(ix0,jx1); |
1290 | dy01 = _mm_sub_ps(iy0,jy1); |
1291 | dz01 = _mm_sub_ps(iz0,jz1); |
1292 | dx02 = _mm_sub_ps(ix0,jx2); |
1293 | dy02 = _mm_sub_ps(iy0,jy2); |
1294 | dz02 = _mm_sub_ps(iz0,jz2); |
1295 | dx10 = _mm_sub_ps(ix1,jx0); |
1296 | dy10 = _mm_sub_ps(iy1,jy0); |
1297 | dz10 = _mm_sub_ps(iz1,jz0); |
1298 | dx11 = _mm_sub_ps(ix1,jx1); |
1299 | dy11 = _mm_sub_ps(iy1,jy1); |
1300 | dz11 = _mm_sub_ps(iz1,jz1); |
1301 | dx12 = _mm_sub_ps(ix1,jx2); |
1302 | dy12 = _mm_sub_ps(iy1,jy2); |
1303 | dz12 = _mm_sub_ps(iz1,jz2); |
1304 | dx20 = _mm_sub_ps(ix2,jx0); |
1305 | dy20 = _mm_sub_ps(iy2,jy0); |
1306 | dz20 = _mm_sub_ps(iz2,jz0); |
1307 | dx21 = _mm_sub_ps(ix2,jx1); |
1308 | dy21 = _mm_sub_ps(iy2,jy1); |
1309 | dz21 = _mm_sub_ps(iz2,jz1); |
1310 | dx22 = _mm_sub_ps(ix2,jx2); |
1311 | dy22 = _mm_sub_ps(iy2,jy2); |
1312 | dz22 = _mm_sub_ps(iz2,jz2); |
1313 | |
1314 | /* Calculate squared distance and things based on it */ |
1315 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1316 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1317 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1318 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1319 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1320 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1321 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1322 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1323 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1324 | |
1325 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1326 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1327 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1328 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1329 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1330 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1331 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1332 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1333 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1334 | |
1335 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1336 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1337 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1338 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1339 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1340 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1341 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1342 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1343 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1344 | |
1345 | fjx0 = _mm_setzero_ps(); |
1346 | fjy0 = _mm_setzero_ps(); |
1347 | fjz0 = _mm_setzero_ps(); |
1348 | fjx1 = _mm_setzero_ps(); |
1349 | fjy1 = _mm_setzero_ps(); |
1350 | fjz1 = _mm_setzero_ps(); |
1351 | fjx2 = _mm_setzero_ps(); |
1352 | fjy2 = _mm_setzero_ps(); |
1353 | fjz2 = _mm_setzero_ps(); |
1354 | |
1355 | /************************** |
1356 | * CALCULATE INTERACTIONS * |
1357 | **************************/ |
1358 | |
1359 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1360 | { |
1361 | |
1362 | /* REACTION-FIELD ELECTROSTATICS */ |
1363 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
1364 | |
1365 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1366 | |
1367 | fscal = felec; |
1368 | |
1369 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1370 | |
1371 | /* Calculate temporary vectorial force */ |
1372 | tx = _mm_mul_ps(fscal,dx00); |
1373 | ty = _mm_mul_ps(fscal,dy00); |
1374 | tz = _mm_mul_ps(fscal,dz00); |
1375 | |
1376 | /* Update vectorial force */ |
1377 | fix0 = _mm_add_ps(fix0,tx); |
1378 | fiy0 = _mm_add_ps(fiy0,ty); |
1379 | fiz0 = _mm_add_ps(fiz0,tz); |
1380 | |
1381 | fjx0 = _mm_add_ps(fjx0,tx); |
1382 | fjy0 = _mm_add_ps(fjy0,ty); |
1383 | fjz0 = _mm_add_ps(fjz0,tz); |
1384 | |
1385 | } |
1386 | |
1387 | /************************** |
1388 | * CALCULATE INTERACTIONS * |
1389 | **************************/ |
1390 | |
1391 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
1392 | { |
1393 | |
1394 | /* REACTION-FIELD ELECTROSTATICS */ |
1395 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
1396 | |
1397 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
1398 | |
1399 | fscal = felec; |
1400 | |
1401 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1402 | |
1403 | /* Calculate temporary vectorial force */ |
1404 | tx = _mm_mul_ps(fscal,dx01); |
1405 | ty = _mm_mul_ps(fscal,dy01); |
1406 | tz = _mm_mul_ps(fscal,dz01); |
1407 | |
1408 | /* Update vectorial force */ |
1409 | fix0 = _mm_add_ps(fix0,tx); |
1410 | fiy0 = _mm_add_ps(fiy0,ty); |
1411 | fiz0 = _mm_add_ps(fiz0,tz); |
1412 | |
1413 | fjx1 = _mm_add_ps(fjx1,tx); |
1414 | fjy1 = _mm_add_ps(fjy1,ty); |
1415 | fjz1 = _mm_add_ps(fjz1,tz); |
1416 | |
1417 | } |
1418 | |
1419 | /************************** |
1420 | * CALCULATE INTERACTIONS * |
1421 | **************************/ |
1422 | |
1423 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
1424 | { |
1425 | |
1426 | /* REACTION-FIELD ELECTROSTATICS */ |
1427 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
1428 | |
1429 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
1430 | |
1431 | fscal = felec; |
1432 | |
1433 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1434 | |
1435 | /* Calculate temporary vectorial force */ |
1436 | tx = _mm_mul_ps(fscal,dx02); |
1437 | ty = _mm_mul_ps(fscal,dy02); |
1438 | tz = _mm_mul_ps(fscal,dz02); |
1439 | |
1440 | /* Update vectorial force */ |
1441 | fix0 = _mm_add_ps(fix0,tx); |
1442 | fiy0 = _mm_add_ps(fiy0,ty); |
1443 | fiz0 = _mm_add_ps(fiz0,tz); |
1444 | |
1445 | fjx2 = _mm_add_ps(fjx2,tx); |
1446 | fjy2 = _mm_add_ps(fjy2,ty); |
1447 | fjz2 = _mm_add_ps(fjz2,tz); |
1448 | |
1449 | } |
1450 | |
1451 | /************************** |
1452 | * CALCULATE INTERACTIONS * |
1453 | **************************/ |
1454 | |
1455 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1456 | { |
1457 | |
1458 | /* REACTION-FIELD ELECTROSTATICS */ |
1459 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1460 | |
1461 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1462 | |
1463 | fscal = felec; |
1464 | |
1465 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1466 | |
1467 | /* Calculate temporary vectorial force */ |
1468 | tx = _mm_mul_ps(fscal,dx10); |
1469 | ty = _mm_mul_ps(fscal,dy10); |
1470 | tz = _mm_mul_ps(fscal,dz10); |
1471 | |
1472 | /* Update vectorial force */ |
1473 | fix1 = _mm_add_ps(fix1,tx); |
1474 | fiy1 = _mm_add_ps(fiy1,ty); |
1475 | fiz1 = _mm_add_ps(fiz1,tz); |
1476 | |
1477 | fjx0 = _mm_add_ps(fjx0,tx); |
1478 | fjy0 = _mm_add_ps(fjy0,ty); |
1479 | fjz0 = _mm_add_ps(fjz0,tz); |
1480 | |
1481 | } |
1482 | |
1483 | /************************** |
1484 | * CALCULATE INTERACTIONS * |
1485 | **************************/ |
1486 | |
1487 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1488 | { |
1489 | |
1490 | /* REACTION-FIELD ELECTROSTATICS */ |
1491 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
1492 | |
1493 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1494 | |
1495 | fscal = felec; |
1496 | |
1497 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1498 | |
1499 | /* Calculate temporary vectorial force */ |
1500 | tx = _mm_mul_ps(fscal,dx11); |
1501 | ty = _mm_mul_ps(fscal,dy11); |
1502 | tz = _mm_mul_ps(fscal,dz11); |
1503 | |
1504 | /* Update vectorial force */ |
1505 | fix1 = _mm_add_ps(fix1,tx); |
1506 | fiy1 = _mm_add_ps(fiy1,ty); |
1507 | fiz1 = _mm_add_ps(fiz1,tz); |
1508 | |
1509 | fjx1 = _mm_add_ps(fjx1,tx); |
1510 | fjy1 = _mm_add_ps(fjy1,ty); |
1511 | fjz1 = _mm_add_ps(fjz1,tz); |
1512 | |
1513 | } |
1514 | |
1515 | /************************** |
1516 | * CALCULATE INTERACTIONS * |
1517 | **************************/ |
1518 | |
1519 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1520 | { |
1521 | |
1522 | /* REACTION-FIELD ELECTROSTATICS */ |
1523 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
1524 | |
1525 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1526 | |
1527 | fscal = felec; |
1528 | |
1529 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1530 | |
1531 | /* Calculate temporary vectorial force */ |
1532 | tx = _mm_mul_ps(fscal,dx12); |
1533 | ty = _mm_mul_ps(fscal,dy12); |
1534 | tz = _mm_mul_ps(fscal,dz12); |
1535 | |
1536 | /* Update vectorial force */ |
1537 | fix1 = _mm_add_ps(fix1,tx); |
1538 | fiy1 = _mm_add_ps(fiy1,ty); |
1539 | fiz1 = _mm_add_ps(fiz1,tz); |
1540 | |
1541 | fjx2 = _mm_add_ps(fjx2,tx); |
1542 | fjy2 = _mm_add_ps(fjy2,ty); |
1543 | fjz2 = _mm_add_ps(fjz2,tz); |
1544 | |
1545 | } |
1546 | |
1547 | /************************** |
1548 | * CALCULATE INTERACTIONS * |
1549 | **************************/ |
1550 | |
1551 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1552 | { |
1553 | |
1554 | /* REACTION-FIELD ELECTROSTATICS */ |
1555 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1556 | |
1557 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1558 | |
1559 | fscal = felec; |
1560 | |
1561 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1562 | |
1563 | /* Calculate temporary vectorial force */ |
1564 | tx = _mm_mul_ps(fscal,dx20); |
1565 | ty = _mm_mul_ps(fscal,dy20); |
1566 | tz = _mm_mul_ps(fscal,dz20); |
1567 | |
1568 | /* Update vectorial force */ |
1569 | fix2 = _mm_add_ps(fix2,tx); |
1570 | fiy2 = _mm_add_ps(fiy2,ty); |
1571 | fiz2 = _mm_add_ps(fiz2,tz); |
1572 | |
1573 | fjx0 = _mm_add_ps(fjx0,tx); |
1574 | fjy0 = _mm_add_ps(fjy0,ty); |
1575 | fjz0 = _mm_add_ps(fjz0,tz); |
1576 | |
1577 | } |
1578 | |
1579 | /************************** |
1580 | * CALCULATE INTERACTIONS * |
1581 | **************************/ |
1582 | |
1583 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1584 | { |
1585 | |
1586 | /* REACTION-FIELD ELECTROSTATICS */ |
1587 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
1588 | |
1589 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1590 | |
1591 | fscal = felec; |
1592 | |
1593 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1594 | |
1595 | /* Calculate temporary vectorial force */ |
1596 | tx = _mm_mul_ps(fscal,dx21); |
1597 | ty = _mm_mul_ps(fscal,dy21); |
1598 | tz = _mm_mul_ps(fscal,dz21); |
1599 | |
1600 | /* Update vectorial force */ |
1601 | fix2 = _mm_add_ps(fix2,tx); |
1602 | fiy2 = _mm_add_ps(fiy2,ty); |
1603 | fiz2 = _mm_add_ps(fiz2,tz); |
1604 | |
1605 | fjx1 = _mm_add_ps(fjx1,tx); |
1606 | fjy1 = _mm_add_ps(fjy1,ty); |
1607 | fjz1 = _mm_add_ps(fjz1,tz); |
1608 | |
1609 | } |
1610 | |
1611 | /************************** |
1612 | * CALCULATE INTERACTIONS * |
1613 | **************************/ |
1614 | |
1615 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1616 | { |
1617 | |
1618 | /* REACTION-FIELD ELECTROSTATICS */ |
1619 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
1620 | |
1621 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1622 | |
1623 | fscal = felec; |
1624 | |
1625 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1626 | |
1627 | /* Calculate temporary vectorial force */ |
1628 | tx = _mm_mul_ps(fscal,dx22); |
1629 | ty = _mm_mul_ps(fscal,dy22); |
1630 | tz = _mm_mul_ps(fscal,dz22); |
1631 | |
1632 | /* Update vectorial force */ |
1633 | fix2 = _mm_add_ps(fix2,tx); |
1634 | fiy2 = _mm_add_ps(fiy2,ty); |
1635 | fiz2 = _mm_add_ps(fiz2,tz); |
1636 | |
1637 | fjx2 = _mm_add_ps(fjx2,tx); |
1638 | fjy2 = _mm_add_ps(fjy2,ty); |
1639 | fjz2 = _mm_add_ps(fjz2,tz); |
1640 | |
1641 | } |
1642 | |
1643 | fjptrA = f+j_coord_offsetA; |
1644 | fjptrB = f+j_coord_offsetB; |
1645 | fjptrC = f+j_coord_offsetC; |
1646 | fjptrD = f+j_coord_offsetD; |
1647 | |
1648 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1649 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1650 | |
1651 | /* Inner loop uses 270 flops */ |
1652 | } |
1653 | |
1654 | if(jidx<j_index_end) |
1655 | { |
1656 | |
1657 | /* Get j neighbor index, and coordinate index */ |
1658 | jnrlistA = jjnr[jidx]; |
1659 | jnrlistB = jjnr[jidx+1]; |
1660 | jnrlistC = jjnr[jidx+2]; |
1661 | jnrlistD = jjnr[jidx+3]; |
1662 | /* Sign of each element will be negative for non-real atoms. |
1663 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1664 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1665 | */ |
1666 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1667 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1668 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1669 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1670 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1671 | j_coord_offsetA = DIM3*jnrA; |
1672 | j_coord_offsetB = DIM3*jnrB; |
1673 | j_coord_offsetC = DIM3*jnrC; |
1674 | j_coord_offsetD = DIM3*jnrD; |
1675 | |
1676 | /* load j atom coordinates */ |
1677 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1678 | x+j_coord_offsetC,x+j_coord_offsetD, |
1679 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1680 | |
1681 | /* Calculate displacement vector */ |
1682 | dx00 = _mm_sub_ps(ix0,jx0); |
1683 | dy00 = _mm_sub_ps(iy0,jy0); |
1684 | dz00 = _mm_sub_ps(iz0,jz0); |
1685 | dx01 = _mm_sub_ps(ix0,jx1); |
1686 | dy01 = _mm_sub_ps(iy0,jy1); |
1687 | dz01 = _mm_sub_ps(iz0,jz1); |
1688 | dx02 = _mm_sub_ps(ix0,jx2); |
1689 | dy02 = _mm_sub_ps(iy0,jy2); |
1690 | dz02 = _mm_sub_ps(iz0,jz2); |
1691 | dx10 = _mm_sub_ps(ix1,jx0); |
1692 | dy10 = _mm_sub_ps(iy1,jy0); |
1693 | dz10 = _mm_sub_ps(iz1,jz0); |
1694 | dx11 = _mm_sub_ps(ix1,jx1); |
1695 | dy11 = _mm_sub_ps(iy1,jy1); |
1696 | dz11 = _mm_sub_ps(iz1,jz1); |
1697 | dx12 = _mm_sub_ps(ix1,jx2); |
1698 | dy12 = _mm_sub_ps(iy1,jy2); |
1699 | dz12 = _mm_sub_ps(iz1,jz2); |
1700 | dx20 = _mm_sub_ps(ix2,jx0); |
1701 | dy20 = _mm_sub_ps(iy2,jy0); |
1702 | dz20 = _mm_sub_ps(iz2,jz0); |
1703 | dx21 = _mm_sub_ps(ix2,jx1); |
1704 | dy21 = _mm_sub_ps(iy2,jy1); |
1705 | dz21 = _mm_sub_ps(iz2,jz1); |
1706 | dx22 = _mm_sub_ps(ix2,jx2); |
1707 | dy22 = _mm_sub_ps(iy2,jy2); |
1708 | dz22 = _mm_sub_ps(iz2,jz2); |
1709 | |
1710 | /* Calculate squared distance and things based on it */ |
1711 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1712 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1713 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1714 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1715 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1716 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1717 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1718 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1719 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1720 | |
1721 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1722 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1723 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1724 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1725 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1726 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1727 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1728 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1729 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1730 | |
1731 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1732 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1733 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1734 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1735 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1736 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1737 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1738 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1739 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1740 | |
1741 | fjx0 = _mm_setzero_ps(); |
1742 | fjy0 = _mm_setzero_ps(); |
1743 | fjz0 = _mm_setzero_ps(); |
1744 | fjx1 = _mm_setzero_ps(); |
1745 | fjy1 = _mm_setzero_ps(); |
1746 | fjz1 = _mm_setzero_ps(); |
1747 | fjx2 = _mm_setzero_ps(); |
1748 | fjy2 = _mm_setzero_ps(); |
1749 | fjz2 = _mm_setzero_ps(); |
1750 | |
1751 | /************************** |
1752 | * CALCULATE INTERACTIONS * |
1753 | **************************/ |
1754 | |
1755 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1756 | { |
1757 | |
1758 | /* REACTION-FIELD ELECTROSTATICS */ |
1759 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
1760 | |
1761 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1762 | |
1763 | fscal = felec; |
1764 | |
1765 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1766 | |
1767 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1768 | |
1769 | /* Calculate temporary vectorial force */ |
1770 | tx = _mm_mul_ps(fscal,dx00); |
1771 | ty = _mm_mul_ps(fscal,dy00); |
1772 | tz = _mm_mul_ps(fscal,dz00); |
1773 | |
1774 | /* Update vectorial force */ |
1775 | fix0 = _mm_add_ps(fix0,tx); |
1776 | fiy0 = _mm_add_ps(fiy0,ty); |
1777 | fiz0 = _mm_add_ps(fiz0,tz); |
1778 | |
1779 | fjx0 = _mm_add_ps(fjx0,tx); |
1780 | fjy0 = _mm_add_ps(fjy0,ty); |
1781 | fjz0 = _mm_add_ps(fjz0,tz); |
1782 | |
1783 | } |
1784 | |
1785 | /************************** |
1786 | * CALCULATE INTERACTIONS * |
1787 | **************************/ |
1788 | |
1789 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
1790 | { |
1791 | |
1792 | /* REACTION-FIELD ELECTROSTATICS */ |
1793 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
1794 | |
1795 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
1796 | |
1797 | fscal = felec; |
1798 | |
1799 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1800 | |
1801 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1802 | |
1803 | /* Calculate temporary vectorial force */ |
1804 | tx = _mm_mul_ps(fscal,dx01); |
1805 | ty = _mm_mul_ps(fscal,dy01); |
1806 | tz = _mm_mul_ps(fscal,dz01); |
1807 | |
1808 | /* Update vectorial force */ |
1809 | fix0 = _mm_add_ps(fix0,tx); |
1810 | fiy0 = _mm_add_ps(fiy0,ty); |
1811 | fiz0 = _mm_add_ps(fiz0,tz); |
1812 | |
1813 | fjx1 = _mm_add_ps(fjx1,tx); |
1814 | fjy1 = _mm_add_ps(fjy1,ty); |
1815 | fjz1 = _mm_add_ps(fjz1,tz); |
1816 | |
1817 | } |
1818 | |
1819 | /************************** |
1820 | * CALCULATE INTERACTIONS * |
1821 | **************************/ |
1822 | |
1823 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
1824 | { |
1825 | |
1826 | /* REACTION-FIELD ELECTROSTATICS */ |
1827 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
1828 | |
1829 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
1830 | |
1831 | fscal = felec; |
1832 | |
1833 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1834 | |
1835 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1836 | |
1837 | /* Calculate temporary vectorial force */ |
1838 | tx = _mm_mul_ps(fscal,dx02); |
1839 | ty = _mm_mul_ps(fscal,dy02); |
1840 | tz = _mm_mul_ps(fscal,dz02); |
1841 | |
1842 | /* Update vectorial force */ |
1843 | fix0 = _mm_add_ps(fix0,tx); |
1844 | fiy0 = _mm_add_ps(fiy0,ty); |
1845 | fiz0 = _mm_add_ps(fiz0,tz); |
1846 | |
1847 | fjx2 = _mm_add_ps(fjx2,tx); |
1848 | fjy2 = _mm_add_ps(fjy2,ty); |
1849 | fjz2 = _mm_add_ps(fjz2,tz); |
1850 | |
1851 | } |
1852 | |
1853 | /************************** |
1854 | * CALCULATE INTERACTIONS * |
1855 | **************************/ |
1856 | |
1857 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1858 | { |
1859 | |
1860 | /* REACTION-FIELD ELECTROSTATICS */ |
1861 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1862 | |
1863 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1864 | |
1865 | fscal = felec; |
1866 | |
1867 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1868 | |
1869 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1870 | |
1871 | /* Calculate temporary vectorial force */ |
1872 | tx = _mm_mul_ps(fscal,dx10); |
1873 | ty = _mm_mul_ps(fscal,dy10); |
1874 | tz = _mm_mul_ps(fscal,dz10); |
1875 | |
1876 | /* Update vectorial force */ |
1877 | fix1 = _mm_add_ps(fix1,tx); |
1878 | fiy1 = _mm_add_ps(fiy1,ty); |
1879 | fiz1 = _mm_add_ps(fiz1,tz); |
1880 | |
1881 | fjx0 = _mm_add_ps(fjx0,tx); |
1882 | fjy0 = _mm_add_ps(fjy0,ty); |
1883 | fjz0 = _mm_add_ps(fjz0,tz); |
1884 | |
1885 | } |
1886 | |
1887 | /************************** |
1888 | * CALCULATE INTERACTIONS * |
1889 | **************************/ |
1890 | |
1891 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1892 | { |
1893 | |
1894 | /* REACTION-FIELD ELECTROSTATICS */ |
1895 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
1896 | |
1897 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1898 | |
1899 | fscal = felec; |
1900 | |
1901 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1902 | |
1903 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1904 | |
1905 | /* Calculate temporary vectorial force */ |
1906 | tx = _mm_mul_ps(fscal,dx11); |
1907 | ty = _mm_mul_ps(fscal,dy11); |
1908 | tz = _mm_mul_ps(fscal,dz11); |
1909 | |
1910 | /* Update vectorial force */ |
1911 | fix1 = _mm_add_ps(fix1,tx); |
1912 | fiy1 = _mm_add_ps(fiy1,ty); |
1913 | fiz1 = _mm_add_ps(fiz1,tz); |
1914 | |
1915 | fjx1 = _mm_add_ps(fjx1,tx); |
1916 | fjy1 = _mm_add_ps(fjy1,ty); |
1917 | fjz1 = _mm_add_ps(fjz1,tz); |
1918 | |
1919 | } |
1920 | |
1921 | /************************** |
1922 | * CALCULATE INTERACTIONS * |
1923 | **************************/ |
1924 | |
1925 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1926 | { |
1927 | |
1928 | /* REACTION-FIELD ELECTROSTATICS */ |
1929 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
1930 | |
1931 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1932 | |
1933 | fscal = felec; |
1934 | |
1935 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1936 | |
1937 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1938 | |
1939 | /* Calculate temporary vectorial force */ |
1940 | tx = _mm_mul_ps(fscal,dx12); |
1941 | ty = _mm_mul_ps(fscal,dy12); |
1942 | tz = _mm_mul_ps(fscal,dz12); |
1943 | |
1944 | /* Update vectorial force */ |
1945 | fix1 = _mm_add_ps(fix1,tx); |
1946 | fiy1 = _mm_add_ps(fiy1,ty); |
1947 | fiz1 = _mm_add_ps(fiz1,tz); |
1948 | |
1949 | fjx2 = _mm_add_ps(fjx2,tx); |
1950 | fjy2 = _mm_add_ps(fjy2,ty); |
1951 | fjz2 = _mm_add_ps(fjz2,tz); |
1952 | |
1953 | } |
1954 | |
1955 | /************************** |
1956 | * CALCULATE INTERACTIONS * |
1957 | **************************/ |
1958 | |
1959 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1960 | { |
1961 | |
1962 | /* REACTION-FIELD ELECTROSTATICS */ |
1963 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1964 | |
1965 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1966 | |
1967 | fscal = felec; |
1968 | |
1969 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1970 | |
1971 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1972 | |
1973 | /* Calculate temporary vectorial force */ |
1974 | tx = _mm_mul_ps(fscal,dx20); |
1975 | ty = _mm_mul_ps(fscal,dy20); |
1976 | tz = _mm_mul_ps(fscal,dz20); |
1977 | |
1978 | /* Update vectorial force */ |
1979 | fix2 = _mm_add_ps(fix2,tx); |
1980 | fiy2 = _mm_add_ps(fiy2,ty); |
1981 | fiz2 = _mm_add_ps(fiz2,tz); |
1982 | |
1983 | fjx0 = _mm_add_ps(fjx0,tx); |
1984 | fjy0 = _mm_add_ps(fjy0,ty); |
1985 | fjz0 = _mm_add_ps(fjz0,tz); |
1986 | |
1987 | } |
1988 | |
1989 | /************************** |
1990 | * CALCULATE INTERACTIONS * |
1991 | **************************/ |
1992 | |
1993 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1994 | { |
1995 | |
1996 | /* REACTION-FIELD ELECTROSTATICS */ |
1997 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
1998 | |
1999 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
2000 | |
2001 | fscal = felec; |
2002 | |
2003 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2004 | |
2005 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2006 | |
2007 | /* Calculate temporary vectorial force */ |
2008 | tx = _mm_mul_ps(fscal,dx21); |
2009 | ty = _mm_mul_ps(fscal,dy21); |
2010 | tz = _mm_mul_ps(fscal,dz21); |
2011 | |
2012 | /* Update vectorial force */ |
2013 | fix2 = _mm_add_ps(fix2,tx); |
2014 | fiy2 = _mm_add_ps(fiy2,ty); |
2015 | fiz2 = _mm_add_ps(fiz2,tz); |
2016 | |
2017 | fjx1 = _mm_add_ps(fjx1,tx); |
2018 | fjy1 = _mm_add_ps(fjy1,ty); |
2019 | fjz1 = _mm_add_ps(fjz1,tz); |
2020 | |
2021 | } |
2022 | |
2023 | /************************** |
2024 | * CALCULATE INTERACTIONS * |
2025 | **************************/ |
2026 | |
2027 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2028 | { |
2029 | |
2030 | /* REACTION-FIELD ELECTROSTATICS */ |
2031 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
2032 | |
2033 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2034 | |
2035 | fscal = felec; |
2036 | |
2037 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2038 | |
2039 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2040 | |
2041 | /* Calculate temporary vectorial force */ |
2042 | tx = _mm_mul_ps(fscal,dx22); |
2043 | ty = _mm_mul_ps(fscal,dy22); |
2044 | tz = _mm_mul_ps(fscal,dz22); |
2045 | |
2046 | /* Update vectorial force */ |
2047 | fix2 = _mm_add_ps(fix2,tx); |
2048 | fiy2 = _mm_add_ps(fiy2,ty); |
2049 | fiz2 = _mm_add_ps(fiz2,tz); |
2050 | |
2051 | fjx2 = _mm_add_ps(fjx2,tx); |
2052 | fjy2 = _mm_add_ps(fjy2,ty); |
2053 | fjz2 = _mm_add_ps(fjz2,tz); |
2054 | |
2055 | } |
2056 | |
2057 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2058 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2059 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2060 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2061 | |
2062 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2063 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
2064 | |
2065 | /* Inner loop uses 270 flops */ |
2066 | } |
2067 | |
2068 | /* End of innermost loop */ |
2069 | |
2070 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
2071 | f+i_coord_offset,fshift+i_shift_offset); |
2072 | |
2073 | /* Increment number of inner iterations */ |
2074 | inneriter += j_index_end - j_index_start; |
2075 | |
2076 | /* Outer loop uses 18 flops */ |
2077 | } |
2078 | |
2079 | /* Increment number of outer iterations */ |
2080 | outeriter += nri; |
2081 | |
2082 | /* Update outer/inner flops */ |
2083 | |
2084 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_F] += outeriter*18 + inneriter *270; |
2085 | } |