File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_sse4_1_single.c |
Location: | line 171, column 5 |
Description: | Value stored to 'j_coord_offsetA' 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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26 | * control is crucial - bugs must be traceable. We will be happy to |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
50 | #include "kernelutil_x86_sse4_1_single.h" |
51 | |
52 | /* |
53 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_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_ElecRFCut_VdwLJSh_GeomW3W3_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
93 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
94 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
95 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
96 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
97 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
98 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
99 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
100 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
101 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
102 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
103 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
104 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
105 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
106 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
107 | real *charge; |
108 | int nvdwtype; |
109 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
110 | int *vdwtype; |
111 | real *vdwparam; |
112 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
113 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
114 | __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 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
162 | rcutoff_scalar = fr->rcoulomb; |
163 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
164 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
165 | |
166 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
167 | rvdw = _mm_set1_ps(fr->rvdw); |
168 | |
169 | /* Avoid stupid compiler warnings */ |
170 | jnrA = jnrB = jnrC = jnrD = 0; |
171 | j_coord_offsetA = 0; |
Value stored to 'j_coord_offsetA' is never read | |
172 | j_coord_offsetB = 0; |
173 | j_coord_offsetC = 0; |
174 | j_coord_offsetD = 0; |
175 | |
176 | outeriter = 0; |
177 | inneriter = 0; |
178 | |
179 | for(iidx=0;iidx<4*DIM3;iidx++) |
180 | { |
181 | scratch[iidx] = 0.0; |
182 | } |
183 | |
184 | /* Start outer loop over neighborlists */ |
185 | for(iidx=0; iidx<nri; iidx++) |
186 | { |
187 | /* Load shift vector for this list */ |
188 | i_shift_offset = DIM3*shiftidx[iidx]; |
189 | |
190 | /* Load limits for loop over neighbors */ |
191 | j_index_start = jindex[iidx]; |
192 | j_index_end = jindex[iidx+1]; |
193 | |
194 | /* Get outer coordinate index */ |
195 | inr = iinr[iidx]; |
196 | i_coord_offset = DIM3*inr; |
197 | |
198 | /* Load i particle coords and add shift vector */ |
199 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
200 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
201 | |
202 | fix0 = _mm_setzero_ps(); |
203 | fiy0 = _mm_setzero_ps(); |
204 | fiz0 = _mm_setzero_ps(); |
205 | fix1 = _mm_setzero_ps(); |
206 | fiy1 = _mm_setzero_ps(); |
207 | fiz1 = _mm_setzero_ps(); |
208 | fix2 = _mm_setzero_ps(); |
209 | fiy2 = _mm_setzero_ps(); |
210 | fiz2 = _mm_setzero_ps(); |
211 | |
212 | /* Reset potential sums */ |
213 | velecsum = _mm_setzero_ps(); |
214 | vvdwsum = _mm_setzero_ps(); |
215 | |
216 | /* Start inner kernel loop */ |
217 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
218 | { |
219 | |
220 | /* Get j neighbor index, and coordinate index */ |
221 | jnrA = jjnr[jidx]; |
222 | jnrB = jjnr[jidx+1]; |
223 | jnrC = jjnr[jidx+2]; |
224 | jnrD = jjnr[jidx+3]; |
225 | j_coord_offsetA = DIM3*jnrA; |
226 | j_coord_offsetB = DIM3*jnrB; |
227 | j_coord_offsetC = DIM3*jnrC; |
228 | j_coord_offsetD = DIM3*jnrD; |
229 | |
230 | /* load j atom coordinates */ |
231 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
232 | x+j_coord_offsetC,x+j_coord_offsetD, |
233 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
234 | |
235 | /* Calculate displacement vector */ |
236 | dx00 = _mm_sub_ps(ix0,jx0); |
237 | dy00 = _mm_sub_ps(iy0,jy0); |
238 | dz00 = _mm_sub_ps(iz0,jz0); |
239 | dx01 = _mm_sub_ps(ix0,jx1); |
240 | dy01 = _mm_sub_ps(iy0,jy1); |
241 | dz01 = _mm_sub_ps(iz0,jz1); |
242 | dx02 = _mm_sub_ps(ix0,jx2); |
243 | dy02 = _mm_sub_ps(iy0,jy2); |
244 | dz02 = _mm_sub_ps(iz0,jz2); |
245 | dx10 = _mm_sub_ps(ix1,jx0); |
246 | dy10 = _mm_sub_ps(iy1,jy0); |
247 | dz10 = _mm_sub_ps(iz1,jz0); |
248 | dx11 = _mm_sub_ps(ix1,jx1); |
249 | dy11 = _mm_sub_ps(iy1,jy1); |
250 | dz11 = _mm_sub_ps(iz1,jz1); |
251 | dx12 = _mm_sub_ps(ix1,jx2); |
252 | dy12 = _mm_sub_ps(iy1,jy2); |
253 | dz12 = _mm_sub_ps(iz1,jz2); |
254 | dx20 = _mm_sub_ps(ix2,jx0); |
255 | dy20 = _mm_sub_ps(iy2,jy0); |
256 | dz20 = _mm_sub_ps(iz2,jz0); |
257 | dx21 = _mm_sub_ps(ix2,jx1); |
258 | dy21 = _mm_sub_ps(iy2,jy1); |
259 | dz21 = _mm_sub_ps(iz2,jz1); |
260 | dx22 = _mm_sub_ps(ix2,jx2); |
261 | dy22 = _mm_sub_ps(iy2,jy2); |
262 | dz22 = _mm_sub_ps(iz2,jz2); |
263 | |
264 | /* Calculate squared distance and things based on it */ |
265 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
266 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
267 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
268 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
269 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
270 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
271 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
272 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
273 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
274 | |
275 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
276 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
277 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
278 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
279 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
280 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
281 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
282 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
283 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
284 | |
285 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
286 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
287 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
288 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
289 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
290 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
291 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
292 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
293 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
294 | |
295 | fjx0 = _mm_setzero_ps(); |
296 | fjy0 = _mm_setzero_ps(); |
297 | fjz0 = _mm_setzero_ps(); |
298 | fjx1 = _mm_setzero_ps(); |
299 | fjy1 = _mm_setzero_ps(); |
300 | fjz1 = _mm_setzero_ps(); |
301 | fjx2 = _mm_setzero_ps(); |
302 | fjy2 = _mm_setzero_ps(); |
303 | fjz2 = _mm_setzero_ps(); |
304 | |
305 | /************************** |
306 | * CALCULATE INTERACTIONS * |
307 | **************************/ |
308 | |
309 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
310 | { |
311 | |
312 | /* REACTION-FIELD ELECTROSTATICS */ |
313 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
314 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
315 | |
316 | /* LENNARD-JONES DISPERSION/REPULSION */ |
317 | |
318 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
319 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
320 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
321 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) , |
322 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
323 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
324 | |
325 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
326 | |
327 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
328 | velec = _mm_and_ps(velec,cutoff_mask); |
329 | velecsum = _mm_add_ps(velecsum,velec); |
330 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
331 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
332 | |
333 | fscal = _mm_add_ps(felec,fvdw); |
334 | |
335 | fscal = _mm_and_ps(fscal,cutoff_mask); |
336 | |
337 | /* Calculate temporary vectorial force */ |
338 | tx = _mm_mul_ps(fscal,dx00); |
339 | ty = _mm_mul_ps(fscal,dy00); |
340 | tz = _mm_mul_ps(fscal,dz00); |
341 | |
342 | /* Update vectorial force */ |
343 | fix0 = _mm_add_ps(fix0,tx); |
344 | fiy0 = _mm_add_ps(fiy0,ty); |
345 | fiz0 = _mm_add_ps(fiz0,tz); |
346 | |
347 | fjx0 = _mm_add_ps(fjx0,tx); |
348 | fjy0 = _mm_add_ps(fjy0,ty); |
349 | fjz0 = _mm_add_ps(fjz0,tz); |
350 | |
351 | } |
352 | |
353 | /************************** |
354 | * CALCULATE INTERACTIONS * |
355 | **************************/ |
356 | |
357 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
358 | { |
359 | |
360 | /* REACTION-FIELD ELECTROSTATICS */ |
361 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf)); |
362 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
363 | |
364 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
365 | |
366 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
367 | velec = _mm_and_ps(velec,cutoff_mask); |
368 | velecsum = _mm_add_ps(velecsum,velec); |
369 | |
370 | fscal = felec; |
371 | |
372 | fscal = _mm_and_ps(fscal,cutoff_mask); |
373 | |
374 | /* Calculate temporary vectorial force */ |
375 | tx = _mm_mul_ps(fscal,dx01); |
376 | ty = _mm_mul_ps(fscal,dy01); |
377 | tz = _mm_mul_ps(fscal,dz01); |
378 | |
379 | /* Update vectorial force */ |
380 | fix0 = _mm_add_ps(fix0,tx); |
381 | fiy0 = _mm_add_ps(fiy0,ty); |
382 | fiz0 = _mm_add_ps(fiz0,tz); |
383 | |
384 | fjx1 = _mm_add_ps(fjx1,tx); |
385 | fjy1 = _mm_add_ps(fjy1,ty); |
386 | fjz1 = _mm_add_ps(fjz1,tz); |
387 | |
388 | } |
389 | |
390 | /************************** |
391 | * CALCULATE INTERACTIONS * |
392 | **************************/ |
393 | |
394 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
395 | { |
396 | |
397 | /* REACTION-FIELD ELECTROSTATICS */ |
398 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf)); |
399 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
400 | |
401 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
402 | |
403 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
404 | velec = _mm_and_ps(velec,cutoff_mask); |
405 | velecsum = _mm_add_ps(velecsum,velec); |
406 | |
407 | fscal = felec; |
408 | |
409 | fscal = _mm_and_ps(fscal,cutoff_mask); |
410 | |
411 | /* Calculate temporary vectorial force */ |
412 | tx = _mm_mul_ps(fscal,dx02); |
413 | ty = _mm_mul_ps(fscal,dy02); |
414 | tz = _mm_mul_ps(fscal,dz02); |
415 | |
416 | /* Update vectorial force */ |
417 | fix0 = _mm_add_ps(fix0,tx); |
418 | fiy0 = _mm_add_ps(fiy0,ty); |
419 | fiz0 = _mm_add_ps(fiz0,tz); |
420 | |
421 | fjx2 = _mm_add_ps(fjx2,tx); |
422 | fjy2 = _mm_add_ps(fjy2,ty); |
423 | fjz2 = _mm_add_ps(fjz2,tz); |
424 | |
425 | } |
426 | |
427 | /************************** |
428 | * CALCULATE INTERACTIONS * |
429 | **************************/ |
430 | |
431 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
432 | { |
433 | |
434 | /* REACTION-FIELD ELECTROSTATICS */ |
435 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
436 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
437 | |
438 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
439 | |
440 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
441 | velec = _mm_and_ps(velec,cutoff_mask); |
442 | velecsum = _mm_add_ps(velecsum,velec); |
443 | |
444 | fscal = felec; |
445 | |
446 | fscal = _mm_and_ps(fscal,cutoff_mask); |
447 | |
448 | /* Calculate temporary vectorial force */ |
449 | tx = _mm_mul_ps(fscal,dx10); |
450 | ty = _mm_mul_ps(fscal,dy10); |
451 | tz = _mm_mul_ps(fscal,dz10); |
452 | |
453 | /* Update vectorial force */ |
454 | fix1 = _mm_add_ps(fix1,tx); |
455 | fiy1 = _mm_add_ps(fiy1,ty); |
456 | fiz1 = _mm_add_ps(fiz1,tz); |
457 | |
458 | fjx0 = _mm_add_ps(fjx0,tx); |
459 | fjy0 = _mm_add_ps(fjy0,ty); |
460 | fjz0 = _mm_add_ps(fjz0,tz); |
461 | |
462 | } |
463 | |
464 | /************************** |
465 | * CALCULATE INTERACTIONS * |
466 | **************************/ |
467 | |
468 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
469 | { |
470 | |
471 | /* REACTION-FIELD ELECTROSTATICS */ |
472 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
473 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
474 | |
475 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
476 | |
477 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
478 | velec = _mm_and_ps(velec,cutoff_mask); |
479 | velecsum = _mm_add_ps(velecsum,velec); |
480 | |
481 | fscal = felec; |
482 | |
483 | fscal = _mm_and_ps(fscal,cutoff_mask); |
484 | |
485 | /* Calculate temporary vectorial force */ |
486 | tx = _mm_mul_ps(fscal,dx11); |
487 | ty = _mm_mul_ps(fscal,dy11); |
488 | tz = _mm_mul_ps(fscal,dz11); |
489 | |
490 | /* Update vectorial force */ |
491 | fix1 = _mm_add_ps(fix1,tx); |
492 | fiy1 = _mm_add_ps(fiy1,ty); |
493 | fiz1 = _mm_add_ps(fiz1,tz); |
494 | |
495 | fjx1 = _mm_add_ps(fjx1,tx); |
496 | fjy1 = _mm_add_ps(fjy1,ty); |
497 | fjz1 = _mm_add_ps(fjz1,tz); |
498 | |
499 | } |
500 | |
501 | /************************** |
502 | * CALCULATE INTERACTIONS * |
503 | **************************/ |
504 | |
505 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
506 | { |
507 | |
508 | /* REACTION-FIELD ELECTROSTATICS */ |
509 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
510 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
511 | |
512 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
513 | |
514 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
515 | velec = _mm_and_ps(velec,cutoff_mask); |
516 | velecsum = _mm_add_ps(velecsum,velec); |
517 | |
518 | fscal = felec; |
519 | |
520 | fscal = _mm_and_ps(fscal,cutoff_mask); |
521 | |
522 | /* Calculate temporary vectorial force */ |
523 | tx = _mm_mul_ps(fscal,dx12); |
524 | ty = _mm_mul_ps(fscal,dy12); |
525 | tz = _mm_mul_ps(fscal,dz12); |
526 | |
527 | /* Update vectorial force */ |
528 | fix1 = _mm_add_ps(fix1,tx); |
529 | fiy1 = _mm_add_ps(fiy1,ty); |
530 | fiz1 = _mm_add_ps(fiz1,tz); |
531 | |
532 | fjx2 = _mm_add_ps(fjx2,tx); |
533 | fjy2 = _mm_add_ps(fjy2,ty); |
534 | fjz2 = _mm_add_ps(fjz2,tz); |
535 | |
536 | } |
537 | |
538 | /************************** |
539 | * CALCULATE INTERACTIONS * |
540 | **************************/ |
541 | |
542 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
543 | { |
544 | |
545 | /* REACTION-FIELD ELECTROSTATICS */ |
546 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
547 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
548 | |
549 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
550 | |
551 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
552 | velec = _mm_and_ps(velec,cutoff_mask); |
553 | velecsum = _mm_add_ps(velecsum,velec); |
554 | |
555 | fscal = felec; |
556 | |
557 | fscal = _mm_and_ps(fscal,cutoff_mask); |
558 | |
559 | /* Calculate temporary vectorial force */ |
560 | tx = _mm_mul_ps(fscal,dx20); |
561 | ty = _mm_mul_ps(fscal,dy20); |
562 | tz = _mm_mul_ps(fscal,dz20); |
563 | |
564 | /* Update vectorial force */ |
565 | fix2 = _mm_add_ps(fix2,tx); |
566 | fiy2 = _mm_add_ps(fiy2,ty); |
567 | fiz2 = _mm_add_ps(fiz2,tz); |
568 | |
569 | fjx0 = _mm_add_ps(fjx0,tx); |
570 | fjy0 = _mm_add_ps(fjy0,ty); |
571 | fjz0 = _mm_add_ps(fjz0,tz); |
572 | |
573 | } |
574 | |
575 | /************************** |
576 | * CALCULATE INTERACTIONS * |
577 | **************************/ |
578 | |
579 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
580 | { |
581 | |
582 | /* REACTION-FIELD ELECTROSTATICS */ |
583 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
584 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
585 | |
586 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
587 | |
588 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
589 | velec = _mm_and_ps(velec,cutoff_mask); |
590 | velecsum = _mm_add_ps(velecsum,velec); |
591 | |
592 | fscal = felec; |
593 | |
594 | fscal = _mm_and_ps(fscal,cutoff_mask); |
595 | |
596 | /* Calculate temporary vectorial force */ |
597 | tx = _mm_mul_ps(fscal,dx21); |
598 | ty = _mm_mul_ps(fscal,dy21); |
599 | tz = _mm_mul_ps(fscal,dz21); |
600 | |
601 | /* Update vectorial force */ |
602 | fix2 = _mm_add_ps(fix2,tx); |
603 | fiy2 = _mm_add_ps(fiy2,ty); |
604 | fiz2 = _mm_add_ps(fiz2,tz); |
605 | |
606 | fjx1 = _mm_add_ps(fjx1,tx); |
607 | fjy1 = _mm_add_ps(fjy1,ty); |
608 | fjz1 = _mm_add_ps(fjz1,tz); |
609 | |
610 | } |
611 | |
612 | /************************** |
613 | * CALCULATE INTERACTIONS * |
614 | **************************/ |
615 | |
616 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
617 | { |
618 | |
619 | /* REACTION-FIELD ELECTROSTATICS */ |
620 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
621 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
622 | |
623 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
624 | |
625 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
626 | velec = _mm_and_ps(velec,cutoff_mask); |
627 | velecsum = _mm_add_ps(velecsum,velec); |
628 | |
629 | fscal = felec; |
630 | |
631 | fscal = _mm_and_ps(fscal,cutoff_mask); |
632 | |
633 | /* Calculate temporary vectorial force */ |
634 | tx = _mm_mul_ps(fscal,dx22); |
635 | ty = _mm_mul_ps(fscal,dy22); |
636 | tz = _mm_mul_ps(fscal,dz22); |
637 | |
638 | /* Update vectorial force */ |
639 | fix2 = _mm_add_ps(fix2,tx); |
640 | fiy2 = _mm_add_ps(fiy2,ty); |
641 | fiz2 = _mm_add_ps(fiz2,tz); |
642 | |
643 | fjx2 = _mm_add_ps(fjx2,tx); |
644 | fjy2 = _mm_add_ps(fjy2,ty); |
645 | fjz2 = _mm_add_ps(fjz2,tz); |
646 | |
647 | } |
648 | |
649 | fjptrA = f+j_coord_offsetA; |
650 | fjptrB = f+j_coord_offsetB; |
651 | fjptrC = f+j_coord_offsetC; |
652 | fjptrD = f+j_coord_offsetD; |
653 | |
654 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
655 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
656 | |
657 | /* Inner loop uses 342 flops */ |
658 | } |
659 | |
660 | if(jidx<j_index_end) |
661 | { |
662 | |
663 | /* Get j neighbor index, and coordinate index */ |
664 | jnrlistA = jjnr[jidx]; |
665 | jnrlistB = jjnr[jidx+1]; |
666 | jnrlistC = jjnr[jidx+2]; |
667 | jnrlistD = jjnr[jidx+3]; |
668 | /* Sign of each element will be negative for non-real atoms. |
669 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
670 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
671 | */ |
672 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
673 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
674 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
675 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
676 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
677 | j_coord_offsetA = DIM3*jnrA; |
678 | j_coord_offsetB = DIM3*jnrB; |
679 | j_coord_offsetC = DIM3*jnrC; |
680 | j_coord_offsetD = DIM3*jnrD; |
681 | |
682 | /* load j atom coordinates */ |
683 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
684 | x+j_coord_offsetC,x+j_coord_offsetD, |
685 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
686 | |
687 | /* Calculate displacement vector */ |
688 | dx00 = _mm_sub_ps(ix0,jx0); |
689 | dy00 = _mm_sub_ps(iy0,jy0); |
690 | dz00 = _mm_sub_ps(iz0,jz0); |
691 | dx01 = _mm_sub_ps(ix0,jx1); |
692 | dy01 = _mm_sub_ps(iy0,jy1); |
693 | dz01 = _mm_sub_ps(iz0,jz1); |
694 | dx02 = _mm_sub_ps(ix0,jx2); |
695 | dy02 = _mm_sub_ps(iy0,jy2); |
696 | dz02 = _mm_sub_ps(iz0,jz2); |
697 | dx10 = _mm_sub_ps(ix1,jx0); |
698 | dy10 = _mm_sub_ps(iy1,jy0); |
699 | dz10 = _mm_sub_ps(iz1,jz0); |
700 | dx11 = _mm_sub_ps(ix1,jx1); |
701 | dy11 = _mm_sub_ps(iy1,jy1); |
702 | dz11 = _mm_sub_ps(iz1,jz1); |
703 | dx12 = _mm_sub_ps(ix1,jx2); |
704 | dy12 = _mm_sub_ps(iy1,jy2); |
705 | dz12 = _mm_sub_ps(iz1,jz2); |
706 | dx20 = _mm_sub_ps(ix2,jx0); |
707 | dy20 = _mm_sub_ps(iy2,jy0); |
708 | dz20 = _mm_sub_ps(iz2,jz0); |
709 | dx21 = _mm_sub_ps(ix2,jx1); |
710 | dy21 = _mm_sub_ps(iy2,jy1); |
711 | dz21 = _mm_sub_ps(iz2,jz1); |
712 | dx22 = _mm_sub_ps(ix2,jx2); |
713 | dy22 = _mm_sub_ps(iy2,jy2); |
714 | dz22 = _mm_sub_ps(iz2,jz2); |
715 | |
716 | /* Calculate squared distance and things based on it */ |
717 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
718 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
719 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
720 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
721 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
722 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
723 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
724 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
725 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
726 | |
727 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
728 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
729 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
730 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
731 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
732 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
733 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
734 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
735 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
736 | |
737 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
738 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
739 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
740 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
741 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
742 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
743 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
744 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
745 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
746 | |
747 | fjx0 = _mm_setzero_ps(); |
748 | fjy0 = _mm_setzero_ps(); |
749 | fjz0 = _mm_setzero_ps(); |
750 | fjx1 = _mm_setzero_ps(); |
751 | fjy1 = _mm_setzero_ps(); |
752 | fjz1 = _mm_setzero_ps(); |
753 | fjx2 = _mm_setzero_ps(); |
754 | fjy2 = _mm_setzero_ps(); |
755 | fjz2 = _mm_setzero_ps(); |
756 | |
757 | /************************** |
758 | * CALCULATE INTERACTIONS * |
759 | **************************/ |
760 | |
761 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
762 | { |
763 | |
764 | /* REACTION-FIELD ELECTROSTATICS */ |
765 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
766 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
767 | |
768 | /* LENNARD-JONES DISPERSION/REPULSION */ |
769 | |
770 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
771 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
772 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
773 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) , |
774 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
775 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
776 | |
777 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
778 | |
779 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
780 | velec = _mm_and_ps(velec,cutoff_mask); |
781 | velec = _mm_andnot_ps(dummy_mask,velec); |
782 | velecsum = _mm_add_ps(velecsum,velec); |
783 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
784 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
785 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
786 | |
787 | fscal = _mm_add_ps(felec,fvdw); |
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,dx00); |
795 | ty = _mm_mul_ps(fscal,dy00); |
796 | tz = _mm_mul_ps(fscal,dz00); |
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 | fjx0 = _mm_add_ps(fjx0,tx); |
804 | fjy0 = _mm_add_ps(fjy0,ty); |
805 | fjz0 = _mm_add_ps(fjz0,tz); |
806 | |
807 | } |
808 | |
809 | /************************** |
810 | * CALCULATE INTERACTIONS * |
811 | **************************/ |
812 | |
813 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
814 | { |
815 | |
816 | /* REACTION-FIELD ELECTROSTATICS */ |
817 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf)); |
818 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
819 | |
820 | cutoff_mask = _mm_cmplt_ps(rsq01,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,dx01); |
835 | ty = _mm_mul_ps(fscal,dy01); |
836 | tz = _mm_mul_ps(fscal,dz01); |
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 | fjx1 = _mm_add_ps(fjx1,tx); |
844 | fjy1 = _mm_add_ps(fjy1,ty); |
845 | fjz1 = _mm_add_ps(fjz1,tz); |
846 | |
847 | } |
848 | |
849 | /************************** |
850 | * CALCULATE INTERACTIONS * |
851 | **************************/ |
852 | |
853 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
854 | { |
855 | |
856 | /* REACTION-FIELD ELECTROSTATICS */ |
857 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf)); |
858 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
859 | |
860 | cutoff_mask = _mm_cmplt_ps(rsq02,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,dx02); |
875 | ty = _mm_mul_ps(fscal,dy02); |
876 | tz = _mm_mul_ps(fscal,dz02); |
877 | |
878 | /* Update vectorial force */ |
879 | fix0 = _mm_add_ps(fix0,tx); |
880 | fiy0 = _mm_add_ps(fiy0,ty); |
881 | fiz0 = _mm_add_ps(fiz0,tz); |
882 | |
883 | fjx2 = _mm_add_ps(fjx2,tx); |
884 | fjy2 = _mm_add_ps(fjy2,ty); |
885 | fjz2 = _mm_add_ps(fjz2,tz); |
886 | |
887 | } |
888 | |
889 | /************************** |
890 | * CALCULATE INTERACTIONS * |
891 | **************************/ |
892 | |
893 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
894 | { |
895 | |
896 | /* REACTION-FIELD ELECTROSTATICS */ |
897 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
898 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
899 | |
900 | cutoff_mask = _mm_cmplt_ps(rsq10,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,dx10); |
915 | ty = _mm_mul_ps(fscal,dy10); |
916 | tz = _mm_mul_ps(fscal,dz10); |
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 | fjx0 = _mm_add_ps(fjx0,tx); |
924 | fjy0 = _mm_add_ps(fjy0,ty); |
925 | fjz0 = _mm_add_ps(fjz0,tz); |
926 | |
927 | } |
928 | |
929 | /************************** |
930 | * CALCULATE INTERACTIONS * |
931 | **************************/ |
932 | |
933 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
934 | { |
935 | |
936 | /* REACTION-FIELD ELECTROSTATICS */ |
937 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
938 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
939 | |
940 | cutoff_mask = _mm_cmplt_ps(rsq11,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,dx11); |
955 | ty = _mm_mul_ps(fscal,dy11); |
956 | tz = _mm_mul_ps(fscal,dz11); |
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 | fjx1 = _mm_add_ps(fjx1,tx); |
964 | fjy1 = _mm_add_ps(fjy1,ty); |
965 | fjz1 = _mm_add_ps(fjz1,tz); |
966 | |
967 | } |
968 | |
969 | /************************** |
970 | * CALCULATE INTERACTIONS * |
971 | **************************/ |
972 | |
973 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
974 | { |
975 | |
976 | /* REACTION-FIELD ELECTROSTATICS */ |
977 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
978 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
979 | |
980 | cutoff_mask = _mm_cmplt_ps(rsq12,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,dx12); |
995 | ty = _mm_mul_ps(fscal,dy12); |
996 | tz = _mm_mul_ps(fscal,dz12); |
997 | |
998 | /* Update vectorial force */ |
999 | fix1 = _mm_add_ps(fix1,tx); |
1000 | fiy1 = _mm_add_ps(fiy1,ty); |
1001 | fiz1 = _mm_add_ps(fiz1,tz); |
1002 | |
1003 | fjx2 = _mm_add_ps(fjx2,tx); |
1004 | fjy2 = _mm_add_ps(fjy2,ty); |
1005 | fjz2 = _mm_add_ps(fjz2,tz); |
1006 | |
1007 | } |
1008 | |
1009 | /************************** |
1010 | * CALCULATE INTERACTIONS * |
1011 | **************************/ |
1012 | |
1013 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1014 | { |
1015 | |
1016 | /* REACTION-FIELD ELECTROSTATICS */ |
1017 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
1018 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1019 | |
1020 | cutoff_mask = _mm_cmplt_ps(rsq20,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,dx20); |
1035 | ty = _mm_mul_ps(fscal,dy20); |
1036 | tz = _mm_mul_ps(fscal,dz20); |
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 | fjx0 = _mm_add_ps(fjx0,tx); |
1044 | fjy0 = _mm_add_ps(fjy0,ty); |
1045 | fjz0 = _mm_add_ps(fjz0,tz); |
1046 | |
1047 | } |
1048 | |
1049 | /************************** |
1050 | * CALCULATE INTERACTIONS * |
1051 | **************************/ |
1052 | |
1053 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1054 | { |
1055 | |
1056 | /* REACTION-FIELD ELECTROSTATICS */ |
1057 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
1058 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
1059 | |
1060 | cutoff_mask = _mm_cmplt_ps(rsq21,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,dx21); |
1075 | ty = _mm_mul_ps(fscal,dy21); |
1076 | tz = _mm_mul_ps(fscal,dz21); |
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 | fjx1 = _mm_add_ps(fjx1,tx); |
1084 | fjy1 = _mm_add_ps(fjy1,ty); |
1085 | fjz1 = _mm_add_ps(fjz1,tz); |
1086 | |
1087 | } |
1088 | |
1089 | /************************** |
1090 | * CALCULATE INTERACTIONS * |
1091 | **************************/ |
1092 | |
1093 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1094 | { |
1095 | |
1096 | /* REACTION-FIELD ELECTROSTATICS */ |
1097 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
1098 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
1099 | |
1100 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1101 | |
1102 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1103 | velec = _mm_and_ps(velec,cutoff_mask); |
1104 | velec = _mm_andnot_ps(dummy_mask,velec); |
1105 | velecsum = _mm_add_ps(velecsum,velec); |
1106 | |
1107 | fscal = felec; |
1108 | |
1109 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1110 | |
1111 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1112 | |
1113 | /* Calculate temporary vectorial force */ |
1114 | tx = _mm_mul_ps(fscal,dx22); |
1115 | ty = _mm_mul_ps(fscal,dy22); |
1116 | tz = _mm_mul_ps(fscal,dz22); |
1117 | |
1118 | /* Update vectorial force */ |
1119 | fix2 = _mm_add_ps(fix2,tx); |
1120 | fiy2 = _mm_add_ps(fiy2,ty); |
1121 | fiz2 = _mm_add_ps(fiz2,tz); |
1122 | |
1123 | fjx2 = _mm_add_ps(fjx2,tx); |
1124 | fjy2 = _mm_add_ps(fjy2,ty); |
1125 | fjz2 = _mm_add_ps(fjz2,tz); |
1126 | |
1127 | } |
1128 | |
1129 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1130 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1131 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1132 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1133 | |
1134 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1135 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1136 | |
1137 | /* Inner loop uses 342 flops */ |
1138 | } |
1139 | |
1140 | /* End of innermost loop */ |
1141 | |
1142 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1143 | f+i_coord_offset,fshift+i_shift_offset); |
1144 | |
1145 | ggid = gid[iidx]; |
1146 | /* Update potential energies */ |
1147 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1148 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1149 | |
1150 | /* Increment number of inner iterations */ |
1151 | inneriter += j_index_end - j_index_start; |
1152 | |
1153 | /* Outer loop uses 20 flops */ |
1154 | } |
1155 | |
1156 | /* Increment number of outer iterations */ |
1157 | outeriter += nri; |
1158 | |
1159 | /* Update outer/inner flops */ |
1160 | |
1161 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*342)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*20 + inneriter*342; |
1162 | } |
1163 | /* |
1164 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse4_1_single |
1165 | * Electrostatics interaction: ReactionField |
1166 | * VdW interaction: LennardJones |
1167 | * Geometry: Water3-Water3 |
1168 | * Calculate force/pot: Force |
1169 | */ |
1170 | void |
1171 | nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse4_1_single |
1172 | (t_nblist * gmx_restrict nlist, |
1173 | rvec * gmx_restrict xx, |
1174 | rvec * gmx_restrict ff, |
1175 | t_forcerec * gmx_restrict fr, |
1176 | t_mdatoms * gmx_restrict mdatoms, |
1177 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1178 | t_nrnb * gmx_restrict nrnb) |
1179 | { |
1180 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1181 | * just 0 for non-waters. |
1182 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1183 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1184 | */ |
1185 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1186 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1187 | int jnrA,jnrB,jnrC,jnrD; |
1188 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1189 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1190 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1191 | real rcutoff_scalar; |
1192 | real *shiftvec,*fshift,*x,*f; |
1193 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1194 | real scratch[4*DIM3]; |
1195 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1196 | int vdwioffset0; |
1197 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1198 | int vdwioffset1; |
1199 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1200 | int vdwioffset2; |
1201 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1202 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1203 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1204 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1205 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1206 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1207 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1208 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1209 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
1210 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
1211 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
1212 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1213 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1214 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
1215 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1216 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1217 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1218 | real *charge; |
1219 | int nvdwtype; |
1220 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1221 | int *vdwtype; |
1222 | real *vdwparam; |
1223 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1224 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1225 | __m128 dummy_mask,cutoff_mask; |
1226 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1227 | __m128 one = _mm_set1_ps(1.0); |
1228 | __m128 two = _mm_set1_ps(2.0); |
1229 | x = xx[0]; |
1230 | f = ff[0]; |
1231 | |
1232 | nri = nlist->nri; |
1233 | iinr = nlist->iinr; |
1234 | jindex = nlist->jindex; |
1235 | jjnr = nlist->jjnr; |
1236 | shiftidx = nlist->shift; |
1237 | gid = nlist->gid; |
1238 | shiftvec = fr->shift_vec[0]; |
1239 | fshift = fr->fshift[0]; |
1240 | facel = _mm_set1_ps(fr->epsfac); |
1241 | charge = mdatoms->chargeA; |
1242 | krf = _mm_set1_ps(fr->ic->k_rf); |
1243 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
1244 | crf = _mm_set1_ps(fr->ic->c_rf); |
1245 | nvdwtype = fr->ntype; |
1246 | vdwparam = fr->nbfp; |
1247 | vdwtype = mdatoms->typeA; |
1248 | |
1249 | /* Setup water-specific parameters */ |
1250 | inr = nlist->iinr[0]; |
1251 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
1252 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1253 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1254 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1255 | |
1256 | jq0 = _mm_set1_ps(charge[inr+0]); |
1257 | jq1 = _mm_set1_ps(charge[inr+1]); |
1258 | jq2 = _mm_set1_ps(charge[inr+2]); |
1259 | vdwjidx0A = 2*vdwtype[inr+0]; |
1260 | qq00 = _mm_mul_ps(iq0,jq0); |
1261 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1262 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1263 | qq01 = _mm_mul_ps(iq0,jq1); |
1264 | qq02 = _mm_mul_ps(iq0,jq2); |
1265 | qq10 = _mm_mul_ps(iq1,jq0); |
1266 | qq11 = _mm_mul_ps(iq1,jq1); |
1267 | qq12 = _mm_mul_ps(iq1,jq2); |
1268 | qq20 = _mm_mul_ps(iq2,jq0); |
1269 | qq21 = _mm_mul_ps(iq2,jq1); |
1270 | qq22 = _mm_mul_ps(iq2,jq2); |
1271 | |
1272 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
1273 | rcutoff_scalar = fr->rcoulomb; |
1274 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
1275 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
1276 | |
1277 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
1278 | rvdw = _mm_set1_ps(fr->rvdw); |
1279 | |
1280 | /* Avoid stupid compiler warnings */ |
1281 | jnrA = jnrB = jnrC = jnrD = 0; |
1282 | j_coord_offsetA = 0; |
1283 | j_coord_offsetB = 0; |
1284 | j_coord_offsetC = 0; |
1285 | j_coord_offsetD = 0; |
1286 | |
1287 | outeriter = 0; |
1288 | inneriter = 0; |
1289 | |
1290 | for(iidx=0;iidx<4*DIM3;iidx++) |
1291 | { |
1292 | scratch[iidx] = 0.0; |
1293 | } |
1294 | |
1295 | /* Start outer loop over neighborlists */ |
1296 | for(iidx=0; iidx<nri; iidx++) |
1297 | { |
1298 | /* Load shift vector for this list */ |
1299 | i_shift_offset = DIM3*shiftidx[iidx]; |
1300 | |
1301 | /* Load limits for loop over neighbors */ |
1302 | j_index_start = jindex[iidx]; |
1303 | j_index_end = jindex[iidx+1]; |
1304 | |
1305 | /* Get outer coordinate index */ |
1306 | inr = iinr[iidx]; |
1307 | i_coord_offset = DIM3*inr; |
1308 | |
1309 | /* Load i particle coords and add shift vector */ |
1310 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1311 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
1312 | |
1313 | fix0 = _mm_setzero_ps(); |
1314 | fiy0 = _mm_setzero_ps(); |
1315 | fiz0 = _mm_setzero_ps(); |
1316 | fix1 = _mm_setzero_ps(); |
1317 | fiy1 = _mm_setzero_ps(); |
1318 | fiz1 = _mm_setzero_ps(); |
1319 | fix2 = _mm_setzero_ps(); |
1320 | fiy2 = _mm_setzero_ps(); |
1321 | fiz2 = _mm_setzero_ps(); |
1322 | |
1323 | /* Start inner kernel loop */ |
1324 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1325 | { |
1326 | |
1327 | /* Get j neighbor index, and coordinate index */ |
1328 | jnrA = jjnr[jidx]; |
1329 | jnrB = jjnr[jidx+1]; |
1330 | jnrC = jjnr[jidx+2]; |
1331 | jnrD = jjnr[jidx+3]; |
1332 | j_coord_offsetA = DIM3*jnrA; |
1333 | j_coord_offsetB = DIM3*jnrB; |
1334 | j_coord_offsetC = DIM3*jnrC; |
1335 | j_coord_offsetD = DIM3*jnrD; |
1336 | |
1337 | /* load j atom coordinates */ |
1338 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1339 | x+j_coord_offsetC,x+j_coord_offsetD, |
1340 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1341 | |
1342 | /* Calculate displacement vector */ |
1343 | dx00 = _mm_sub_ps(ix0,jx0); |
1344 | dy00 = _mm_sub_ps(iy0,jy0); |
1345 | dz00 = _mm_sub_ps(iz0,jz0); |
1346 | dx01 = _mm_sub_ps(ix0,jx1); |
1347 | dy01 = _mm_sub_ps(iy0,jy1); |
1348 | dz01 = _mm_sub_ps(iz0,jz1); |
1349 | dx02 = _mm_sub_ps(ix0,jx2); |
1350 | dy02 = _mm_sub_ps(iy0,jy2); |
1351 | dz02 = _mm_sub_ps(iz0,jz2); |
1352 | dx10 = _mm_sub_ps(ix1,jx0); |
1353 | dy10 = _mm_sub_ps(iy1,jy0); |
1354 | dz10 = _mm_sub_ps(iz1,jz0); |
1355 | dx11 = _mm_sub_ps(ix1,jx1); |
1356 | dy11 = _mm_sub_ps(iy1,jy1); |
1357 | dz11 = _mm_sub_ps(iz1,jz1); |
1358 | dx12 = _mm_sub_ps(ix1,jx2); |
1359 | dy12 = _mm_sub_ps(iy1,jy2); |
1360 | dz12 = _mm_sub_ps(iz1,jz2); |
1361 | dx20 = _mm_sub_ps(ix2,jx0); |
1362 | dy20 = _mm_sub_ps(iy2,jy0); |
1363 | dz20 = _mm_sub_ps(iz2,jz0); |
1364 | dx21 = _mm_sub_ps(ix2,jx1); |
1365 | dy21 = _mm_sub_ps(iy2,jy1); |
1366 | dz21 = _mm_sub_ps(iz2,jz1); |
1367 | dx22 = _mm_sub_ps(ix2,jx2); |
1368 | dy22 = _mm_sub_ps(iy2,jy2); |
1369 | dz22 = _mm_sub_ps(iz2,jz2); |
1370 | |
1371 | /* Calculate squared distance and things based on it */ |
1372 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1373 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1374 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1375 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1376 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1377 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1378 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1379 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1380 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1381 | |
1382 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1383 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1384 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1385 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1386 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1387 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1388 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1389 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1390 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1391 | |
1392 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1393 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1394 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1395 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1396 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1397 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1398 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1399 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1400 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1401 | |
1402 | fjx0 = _mm_setzero_ps(); |
1403 | fjy0 = _mm_setzero_ps(); |
1404 | fjz0 = _mm_setzero_ps(); |
1405 | fjx1 = _mm_setzero_ps(); |
1406 | fjy1 = _mm_setzero_ps(); |
1407 | fjz1 = _mm_setzero_ps(); |
1408 | fjx2 = _mm_setzero_ps(); |
1409 | fjy2 = _mm_setzero_ps(); |
1410 | fjz2 = _mm_setzero_ps(); |
1411 | |
1412 | /************************** |
1413 | * CALCULATE INTERACTIONS * |
1414 | **************************/ |
1415 | |
1416 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1417 | { |
1418 | |
1419 | /* REACTION-FIELD ELECTROSTATICS */ |
1420 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
1421 | |
1422 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1423 | |
1424 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1425 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1426 | |
1427 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1428 | |
1429 | fscal = _mm_add_ps(felec,fvdw); |
1430 | |
1431 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1432 | |
1433 | /* Calculate temporary vectorial force */ |
1434 | tx = _mm_mul_ps(fscal,dx00); |
1435 | ty = _mm_mul_ps(fscal,dy00); |
1436 | tz = _mm_mul_ps(fscal,dz00); |
1437 | |
1438 | /* Update vectorial force */ |
1439 | fix0 = _mm_add_ps(fix0,tx); |
1440 | fiy0 = _mm_add_ps(fiy0,ty); |
1441 | fiz0 = _mm_add_ps(fiz0,tz); |
1442 | |
1443 | fjx0 = _mm_add_ps(fjx0,tx); |
1444 | fjy0 = _mm_add_ps(fjy0,ty); |
1445 | fjz0 = _mm_add_ps(fjz0,tz); |
1446 | |
1447 | } |
1448 | |
1449 | /************************** |
1450 | * CALCULATE INTERACTIONS * |
1451 | **************************/ |
1452 | |
1453 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
1454 | { |
1455 | |
1456 | /* REACTION-FIELD ELECTROSTATICS */ |
1457 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
1458 | |
1459 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
1460 | |
1461 | fscal = felec; |
1462 | |
1463 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1464 | |
1465 | /* Calculate temporary vectorial force */ |
1466 | tx = _mm_mul_ps(fscal,dx01); |
1467 | ty = _mm_mul_ps(fscal,dy01); |
1468 | tz = _mm_mul_ps(fscal,dz01); |
1469 | |
1470 | /* Update vectorial force */ |
1471 | fix0 = _mm_add_ps(fix0,tx); |
1472 | fiy0 = _mm_add_ps(fiy0,ty); |
1473 | fiz0 = _mm_add_ps(fiz0,tz); |
1474 | |
1475 | fjx1 = _mm_add_ps(fjx1,tx); |
1476 | fjy1 = _mm_add_ps(fjy1,ty); |
1477 | fjz1 = _mm_add_ps(fjz1,tz); |
1478 | |
1479 | } |
1480 | |
1481 | /************************** |
1482 | * CALCULATE INTERACTIONS * |
1483 | **************************/ |
1484 | |
1485 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
1486 | { |
1487 | |
1488 | /* REACTION-FIELD ELECTROSTATICS */ |
1489 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
1490 | |
1491 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
1492 | |
1493 | fscal = felec; |
1494 | |
1495 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1496 | |
1497 | /* Calculate temporary vectorial force */ |
1498 | tx = _mm_mul_ps(fscal,dx02); |
1499 | ty = _mm_mul_ps(fscal,dy02); |
1500 | tz = _mm_mul_ps(fscal,dz02); |
1501 | |
1502 | /* Update vectorial force */ |
1503 | fix0 = _mm_add_ps(fix0,tx); |
1504 | fiy0 = _mm_add_ps(fiy0,ty); |
1505 | fiz0 = _mm_add_ps(fiz0,tz); |
1506 | |
1507 | fjx2 = _mm_add_ps(fjx2,tx); |
1508 | fjy2 = _mm_add_ps(fjy2,ty); |
1509 | fjz2 = _mm_add_ps(fjz2,tz); |
1510 | |
1511 | } |
1512 | |
1513 | /************************** |
1514 | * CALCULATE INTERACTIONS * |
1515 | **************************/ |
1516 | |
1517 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1518 | { |
1519 | |
1520 | /* REACTION-FIELD ELECTROSTATICS */ |
1521 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1522 | |
1523 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1524 | |
1525 | fscal = felec; |
1526 | |
1527 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1528 | |
1529 | /* Calculate temporary vectorial force */ |
1530 | tx = _mm_mul_ps(fscal,dx10); |
1531 | ty = _mm_mul_ps(fscal,dy10); |
1532 | tz = _mm_mul_ps(fscal,dz10); |
1533 | |
1534 | /* Update vectorial force */ |
1535 | fix1 = _mm_add_ps(fix1,tx); |
1536 | fiy1 = _mm_add_ps(fiy1,ty); |
1537 | fiz1 = _mm_add_ps(fiz1,tz); |
1538 | |
1539 | fjx0 = _mm_add_ps(fjx0,tx); |
1540 | fjy0 = _mm_add_ps(fjy0,ty); |
1541 | fjz0 = _mm_add_ps(fjz0,tz); |
1542 | |
1543 | } |
1544 | |
1545 | /************************** |
1546 | * CALCULATE INTERACTIONS * |
1547 | **************************/ |
1548 | |
1549 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1550 | { |
1551 | |
1552 | /* REACTION-FIELD ELECTROSTATICS */ |
1553 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
1554 | |
1555 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1556 | |
1557 | fscal = felec; |
1558 | |
1559 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1560 | |
1561 | /* Calculate temporary vectorial force */ |
1562 | tx = _mm_mul_ps(fscal,dx11); |
1563 | ty = _mm_mul_ps(fscal,dy11); |
1564 | tz = _mm_mul_ps(fscal,dz11); |
1565 | |
1566 | /* Update vectorial force */ |
1567 | fix1 = _mm_add_ps(fix1,tx); |
1568 | fiy1 = _mm_add_ps(fiy1,ty); |
1569 | fiz1 = _mm_add_ps(fiz1,tz); |
1570 | |
1571 | fjx1 = _mm_add_ps(fjx1,tx); |
1572 | fjy1 = _mm_add_ps(fjy1,ty); |
1573 | fjz1 = _mm_add_ps(fjz1,tz); |
1574 | |
1575 | } |
1576 | |
1577 | /************************** |
1578 | * CALCULATE INTERACTIONS * |
1579 | **************************/ |
1580 | |
1581 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1582 | { |
1583 | |
1584 | /* REACTION-FIELD ELECTROSTATICS */ |
1585 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
1586 | |
1587 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1588 | |
1589 | fscal = felec; |
1590 | |
1591 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1592 | |
1593 | /* Calculate temporary vectorial force */ |
1594 | tx = _mm_mul_ps(fscal,dx12); |
1595 | ty = _mm_mul_ps(fscal,dy12); |
1596 | tz = _mm_mul_ps(fscal,dz12); |
1597 | |
1598 | /* Update vectorial force */ |
1599 | fix1 = _mm_add_ps(fix1,tx); |
1600 | fiy1 = _mm_add_ps(fiy1,ty); |
1601 | fiz1 = _mm_add_ps(fiz1,tz); |
1602 | |
1603 | fjx2 = _mm_add_ps(fjx2,tx); |
1604 | fjy2 = _mm_add_ps(fjy2,ty); |
1605 | fjz2 = _mm_add_ps(fjz2,tz); |
1606 | |
1607 | } |
1608 | |
1609 | /************************** |
1610 | * CALCULATE INTERACTIONS * |
1611 | **************************/ |
1612 | |
1613 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1614 | { |
1615 | |
1616 | /* REACTION-FIELD ELECTROSTATICS */ |
1617 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1618 | |
1619 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1620 | |
1621 | fscal = felec; |
1622 | |
1623 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1624 | |
1625 | /* Calculate temporary vectorial force */ |
1626 | tx = _mm_mul_ps(fscal,dx20); |
1627 | ty = _mm_mul_ps(fscal,dy20); |
1628 | tz = _mm_mul_ps(fscal,dz20); |
1629 | |
1630 | /* Update vectorial force */ |
1631 | fix2 = _mm_add_ps(fix2,tx); |
1632 | fiy2 = _mm_add_ps(fiy2,ty); |
1633 | fiz2 = _mm_add_ps(fiz2,tz); |
1634 | |
1635 | fjx0 = _mm_add_ps(fjx0,tx); |
1636 | fjy0 = _mm_add_ps(fjy0,ty); |
1637 | fjz0 = _mm_add_ps(fjz0,tz); |
1638 | |
1639 | } |
1640 | |
1641 | /************************** |
1642 | * CALCULATE INTERACTIONS * |
1643 | **************************/ |
1644 | |
1645 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1646 | { |
1647 | |
1648 | /* REACTION-FIELD ELECTROSTATICS */ |
1649 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
1650 | |
1651 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1652 | |
1653 | fscal = felec; |
1654 | |
1655 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1656 | |
1657 | /* Calculate temporary vectorial force */ |
1658 | tx = _mm_mul_ps(fscal,dx21); |
1659 | ty = _mm_mul_ps(fscal,dy21); |
1660 | tz = _mm_mul_ps(fscal,dz21); |
1661 | |
1662 | /* Update vectorial force */ |
1663 | fix2 = _mm_add_ps(fix2,tx); |
1664 | fiy2 = _mm_add_ps(fiy2,ty); |
1665 | fiz2 = _mm_add_ps(fiz2,tz); |
1666 | |
1667 | fjx1 = _mm_add_ps(fjx1,tx); |
1668 | fjy1 = _mm_add_ps(fjy1,ty); |
1669 | fjz1 = _mm_add_ps(fjz1,tz); |
1670 | |
1671 | } |
1672 | |
1673 | /************************** |
1674 | * CALCULATE INTERACTIONS * |
1675 | **************************/ |
1676 | |
1677 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1678 | { |
1679 | |
1680 | /* REACTION-FIELD ELECTROSTATICS */ |
1681 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
1682 | |
1683 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1684 | |
1685 | fscal = felec; |
1686 | |
1687 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1688 | |
1689 | /* Calculate temporary vectorial force */ |
1690 | tx = _mm_mul_ps(fscal,dx22); |
1691 | ty = _mm_mul_ps(fscal,dy22); |
1692 | tz = _mm_mul_ps(fscal,dz22); |
1693 | |
1694 | /* Update vectorial force */ |
1695 | fix2 = _mm_add_ps(fix2,tx); |
1696 | fiy2 = _mm_add_ps(fiy2,ty); |
1697 | fiz2 = _mm_add_ps(fiz2,tz); |
1698 | |
1699 | fjx2 = _mm_add_ps(fjx2,tx); |
1700 | fjy2 = _mm_add_ps(fjy2,ty); |
1701 | fjz2 = _mm_add_ps(fjz2,tz); |
1702 | |
1703 | } |
1704 | |
1705 | fjptrA = f+j_coord_offsetA; |
1706 | fjptrB = f+j_coord_offsetB; |
1707 | fjptrC = f+j_coord_offsetC; |
1708 | fjptrD = f+j_coord_offsetD; |
1709 | |
1710 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1711 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1712 | |
1713 | /* Inner loop uses 277 flops */ |
1714 | } |
1715 | |
1716 | if(jidx<j_index_end) |
1717 | { |
1718 | |
1719 | /* Get j neighbor index, and coordinate index */ |
1720 | jnrlistA = jjnr[jidx]; |
1721 | jnrlistB = jjnr[jidx+1]; |
1722 | jnrlistC = jjnr[jidx+2]; |
1723 | jnrlistD = jjnr[jidx+3]; |
1724 | /* Sign of each element will be negative for non-real atoms. |
1725 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1726 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1727 | */ |
1728 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1729 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1730 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1731 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1732 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1733 | j_coord_offsetA = DIM3*jnrA; |
1734 | j_coord_offsetB = DIM3*jnrB; |
1735 | j_coord_offsetC = DIM3*jnrC; |
1736 | j_coord_offsetD = DIM3*jnrD; |
1737 | |
1738 | /* load j atom coordinates */ |
1739 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1740 | x+j_coord_offsetC,x+j_coord_offsetD, |
1741 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1742 | |
1743 | /* Calculate displacement vector */ |
1744 | dx00 = _mm_sub_ps(ix0,jx0); |
1745 | dy00 = _mm_sub_ps(iy0,jy0); |
1746 | dz00 = _mm_sub_ps(iz0,jz0); |
1747 | dx01 = _mm_sub_ps(ix0,jx1); |
1748 | dy01 = _mm_sub_ps(iy0,jy1); |
1749 | dz01 = _mm_sub_ps(iz0,jz1); |
1750 | dx02 = _mm_sub_ps(ix0,jx2); |
1751 | dy02 = _mm_sub_ps(iy0,jy2); |
1752 | dz02 = _mm_sub_ps(iz0,jz2); |
1753 | dx10 = _mm_sub_ps(ix1,jx0); |
1754 | dy10 = _mm_sub_ps(iy1,jy0); |
1755 | dz10 = _mm_sub_ps(iz1,jz0); |
1756 | dx11 = _mm_sub_ps(ix1,jx1); |
1757 | dy11 = _mm_sub_ps(iy1,jy1); |
1758 | dz11 = _mm_sub_ps(iz1,jz1); |
1759 | dx12 = _mm_sub_ps(ix1,jx2); |
1760 | dy12 = _mm_sub_ps(iy1,jy2); |
1761 | dz12 = _mm_sub_ps(iz1,jz2); |
1762 | dx20 = _mm_sub_ps(ix2,jx0); |
1763 | dy20 = _mm_sub_ps(iy2,jy0); |
1764 | dz20 = _mm_sub_ps(iz2,jz0); |
1765 | dx21 = _mm_sub_ps(ix2,jx1); |
1766 | dy21 = _mm_sub_ps(iy2,jy1); |
1767 | dz21 = _mm_sub_ps(iz2,jz1); |
1768 | dx22 = _mm_sub_ps(ix2,jx2); |
1769 | dy22 = _mm_sub_ps(iy2,jy2); |
1770 | dz22 = _mm_sub_ps(iz2,jz2); |
1771 | |
1772 | /* Calculate squared distance and things based on it */ |
1773 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1774 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1775 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1776 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1777 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1778 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1779 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1780 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1781 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1782 | |
1783 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1784 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1785 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1786 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1787 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1788 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1789 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1790 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1791 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1792 | |
1793 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1794 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1795 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1796 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1797 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1798 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1799 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1800 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1801 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1802 | |
1803 | fjx0 = _mm_setzero_ps(); |
1804 | fjy0 = _mm_setzero_ps(); |
1805 | fjz0 = _mm_setzero_ps(); |
1806 | fjx1 = _mm_setzero_ps(); |
1807 | fjy1 = _mm_setzero_ps(); |
1808 | fjz1 = _mm_setzero_ps(); |
1809 | fjx2 = _mm_setzero_ps(); |
1810 | fjy2 = _mm_setzero_ps(); |
1811 | fjz2 = _mm_setzero_ps(); |
1812 | |
1813 | /************************** |
1814 | * CALCULATE INTERACTIONS * |
1815 | **************************/ |
1816 | |
1817 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1818 | { |
1819 | |
1820 | /* REACTION-FIELD ELECTROSTATICS */ |
1821 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
1822 | |
1823 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1824 | |
1825 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1826 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1827 | |
1828 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1829 | |
1830 | fscal = _mm_add_ps(felec,fvdw); |
1831 | |
1832 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1833 | |
1834 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1835 | |
1836 | /* Calculate temporary vectorial force */ |
1837 | tx = _mm_mul_ps(fscal,dx00); |
1838 | ty = _mm_mul_ps(fscal,dy00); |
1839 | tz = _mm_mul_ps(fscal,dz00); |
1840 | |
1841 | /* Update vectorial force */ |
1842 | fix0 = _mm_add_ps(fix0,tx); |
1843 | fiy0 = _mm_add_ps(fiy0,ty); |
1844 | fiz0 = _mm_add_ps(fiz0,tz); |
1845 | |
1846 | fjx0 = _mm_add_ps(fjx0,tx); |
1847 | fjy0 = _mm_add_ps(fjy0,ty); |
1848 | fjz0 = _mm_add_ps(fjz0,tz); |
1849 | |
1850 | } |
1851 | |
1852 | /************************** |
1853 | * CALCULATE INTERACTIONS * |
1854 | **************************/ |
1855 | |
1856 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
1857 | { |
1858 | |
1859 | /* REACTION-FIELD ELECTROSTATICS */ |
1860 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
1861 | |
1862 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
1863 | |
1864 | fscal = felec; |
1865 | |
1866 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1867 | |
1868 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1869 | |
1870 | /* Calculate temporary vectorial force */ |
1871 | tx = _mm_mul_ps(fscal,dx01); |
1872 | ty = _mm_mul_ps(fscal,dy01); |
1873 | tz = _mm_mul_ps(fscal,dz01); |
1874 | |
1875 | /* Update vectorial force */ |
1876 | fix0 = _mm_add_ps(fix0,tx); |
1877 | fiy0 = _mm_add_ps(fiy0,ty); |
1878 | fiz0 = _mm_add_ps(fiz0,tz); |
1879 | |
1880 | fjx1 = _mm_add_ps(fjx1,tx); |
1881 | fjy1 = _mm_add_ps(fjy1,ty); |
1882 | fjz1 = _mm_add_ps(fjz1,tz); |
1883 | |
1884 | } |
1885 | |
1886 | /************************** |
1887 | * CALCULATE INTERACTIONS * |
1888 | **************************/ |
1889 | |
1890 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
1891 | { |
1892 | |
1893 | /* REACTION-FIELD ELECTROSTATICS */ |
1894 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
1895 | |
1896 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
1897 | |
1898 | fscal = felec; |
1899 | |
1900 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1901 | |
1902 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1903 | |
1904 | /* Calculate temporary vectorial force */ |
1905 | tx = _mm_mul_ps(fscal,dx02); |
1906 | ty = _mm_mul_ps(fscal,dy02); |
1907 | tz = _mm_mul_ps(fscal,dz02); |
1908 | |
1909 | /* Update vectorial force */ |
1910 | fix0 = _mm_add_ps(fix0,tx); |
1911 | fiy0 = _mm_add_ps(fiy0,ty); |
1912 | fiz0 = _mm_add_ps(fiz0,tz); |
1913 | |
1914 | fjx2 = _mm_add_ps(fjx2,tx); |
1915 | fjy2 = _mm_add_ps(fjy2,ty); |
1916 | fjz2 = _mm_add_ps(fjz2,tz); |
1917 | |
1918 | } |
1919 | |
1920 | /************************** |
1921 | * CALCULATE INTERACTIONS * |
1922 | **************************/ |
1923 | |
1924 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1925 | { |
1926 | |
1927 | /* REACTION-FIELD ELECTROSTATICS */ |
1928 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1929 | |
1930 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1931 | |
1932 | fscal = felec; |
1933 | |
1934 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1935 | |
1936 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1937 | |
1938 | /* Calculate temporary vectorial force */ |
1939 | tx = _mm_mul_ps(fscal,dx10); |
1940 | ty = _mm_mul_ps(fscal,dy10); |
1941 | tz = _mm_mul_ps(fscal,dz10); |
1942 | |
1943 | /* Update vectorial force */ |
1944 | fix1 = _mm_add_ps(fix1,tx); |
1945 | fiy1 = _mm_add_ps(fiy1,ty); |
1946 | fiz1 = _mm_add_ps(fiz1,tz); |
1947 | |
1948 | fjx0 = _mm_add_ps(fjx0,tx); |
1949 | fjy0 = _mm_add_ps(fjy0,ty); |
1950 | fjz0 = _mm_add_ps(fjz0,tz); |
1951 | |
1952 | } |
1953 | |
1954 | /************************** |
1955 | * CALCULATE INTERACTIONS * |
1956 | **************************/ |
1957 | |
1958 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1959 | { |
1960 | |
1961 | /* REACTION-FIELD ELECTROSTATICS */ |
1962 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
1963 | |
1964 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1965 | |
1966 | fscal = felec; |
1967 | |
1968 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1969 | |
1970 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1971 | |
1972 | /* Calculate temporary vectorial force */ |
1973 | tx = _mm_mul_ps(fscal,dx11); |
1974 | ty = _mm_mul_ps(fscal,dy11); |
1975 | tz = _mm_mul_ps(fscal,dz11); |
1976 | |
1977 | /* Update vectorial force */ |
1978 | fix1 = _mm_add_ps(fix1,tx); |
1979 | fiy1 = _mm_add_ps(fiy1,ty); |
1980 | fiz1 = _mm_add_ps(fiz1,tz); |
1981 | |
1982 | fjx1 = _mm_add_ps(fjx1,tx); |
1983 | fjy1 = _mm_add_ps(fjy1,ty); |
1984 | fjz1 = _mm_add_ps(fjz1,tz); |
1985 | |
1986 | } |
1987 | |
1988 | /************************** |
1989 | * CALCULATE INTERACTIONS * |
1990 | **************************/ |
1991 | |
1992 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1993 | { |
1994 | |
1995 | /* REACTION-FIELD ELECTROSTATICS */ |
1996 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
1997 | |
1998 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1999 | |
2000 | fscal = felec; |
2001 | |
2002 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2003 | |
2004 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2005 | |
2006 | /* Calculate temporary vectorial force */ |
2007 | tx = _mm_mul_ps(fscal,dx12); |
2008 | ty = _mm_mul_ps(fscal,dy12); |
2009 | tz = _mm_mul_ps(fscal,dz12); |
2010 | |
2011 | /* Update vectorial force */ |
2012 | fix1 = _mm_add_ps(fix1,tx); |
2013 | fiy1 = _mm_add_ps(fiy1,ty); |
2014 | fiz1 = _mm_add_ps(fiz1,tz); |
2015 | |
2016 | fjx2 = _mm_add_ps(fjx2,tx); |
2017 | fjy2 = _mm_add_ps(fjy2,ty); |
2018 | fjz2 = _mm_add_ps(fjz2,tz); |
2019 | |
2020 | } |
2021 | |
2022 | /************************** |
2023 | * CALCULATE INTERACTIONS * |
2024 | **************************/ |
2025 | |
2026 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
2027 | { |
2028 | |
2029 | /* REACTION-FIELD ELECTROSTATICS */ |
2030 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
2031 | |
2032 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
2033 | |
2034 | fscal = felec; |
2035 | |
2036 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2037 | |
2038 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2039 | |
2040 | /* Calculate temporary vectorial force */ |
2041 | tx = _mm_mul_ps(fscal,dx20); |
2042 | ty = _mm_mul_ps(fscal,dy20); |
2043 | tz = _mm_mul_ps(fscal,dz20); |
2044 | |
2045 | /* Update vectorial force */ |
2046 | fix2 = _mm_add_ps(fix2,tx); |
2047 | fiy2 = _mm_add_ps(fiy2,ty); |
2048 | fiz2 = _mm_add_ps(fiz2,tz); |
2049 | |
2050 | fjx0 = _mm_add_ps(fjx0,tx); |
2051 | fjy0 = _mm_add_ps(fjy0,ty); |
2052 | fjz0 = _mm_add_ps(fjz0,tz); |
2053 | |
2054 | } |
2055 | |
2056 | /************************** |
2057 | * CALCULATE INTERACTIONS * |
2058 | **************************/ |
2059 | |
2060 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
2061 | { |
2062 | |
2063 | /* REACTION-FIELD ELECTROSTATICS */ |
2064 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
2065 | |
2066 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
2067 | |
2068 | fscal = felec; |
2069 | |
2070 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2071 | |
2072 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2073 | |
2074 | /* Calculate temporary vectorial force */ |
2075 | tx = _mm_mul_ps(fscal,dx21); |
2076 | ty = _mm_mul_ps(fscal,dy21); |
2077 | tz = _mm_mul_ps(fscal,dz21); |
2078 | |
2079 | /* Update vectorial force */ |
2080 | fix2 = _mm_add_ps(fix2,tx); |
2081 | fiy2 = _mm_add_ps(fiy2,ty); |
2082 | fiz2 = _mm_add_ps(fiz2,tz); |
2083 | |
2084 | fjx1 = _mm_add_ps(fjx1,tx); |
2085 | fjy1 = _mm_add_ps(fjy1,ty); |
2086 | fjz1 = _mm_add_ps(fjz1,tz); |
2087 | |
2088 | } |
2089 | |
2090 | /************************** |
2091 | * CALCULATE INTERACTIONS * |
2092 | **************************/ |
2093 | |
2094 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2095 | { |
2096 | |
2097 | /* REACTION-FIELD ELECTROSTATICS */ |
2098 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
2099 | |
2100 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2101 | |
2102 | fscal = felec; |
2103 | |
2104 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2105 | |
2106 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2107 | |
2108 | /* Calculate temporary vectorial force */ |
2109 | tx = _mm_mul_ps(fscal,dx22); |
2110 | ty = _mm_mul_ps(fscal,dy22); |
2111 | tz = _mm_mul_ps(fscal,dz22); |
2112 | |
2113 | /* Update vectorial force */ |
2114 | fix2 = _mm_add_ps(fix2,tx); |
2115 | fiy2 = _mm_add_ps(fiy2,ty); |
2116 | fiz2 = _mm_add_ps(fiz2,tz); |
2117 | |
2118 | fjx2 = _mm_add_ps(fjx2,tx); |
2119 | fjy2 = _mm_add_ps(fjy2,ty); |
2120 | fjz2 = _mm_add_ps(fjz2,tz); |
2121 | |
2122 | } |
2123 | |
2124 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2125 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2126 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2127 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2128 | |
2129 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2130 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
2131 | |
2132 | /* Inner loop uses 277 flops */ |
2133 | } |
2134 | |
2135 | /* End of innermost loop */ |
2136 | |
2137 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
2138 | f+i_coord_offset,fshift+i_shift_offset); |
2139 | |
2140 | /* Increment number of inner iterations */ |
2141 | inneriter += j_index_end - j_index_start; |
2142 | |
2143 | /* Outer loop uses 18 flops */ |
2144 | } |
2145 | |
2146 | /* Increment number of outer iterations */ |
2147 | outeriter += nri; |
2148 | |
2149 | /* Update outer/inner flops */ |
2150 | |
2151 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*18 + inneriter *277; |
2152 | } |