File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_sse4_1_single.c |
Location: | line 1319, column 5 |
Description: | Value stored to 'd' 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, |
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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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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_VdwLJSw_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_VdwLJSw_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 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
115 | real rswitch_scalar,d_scalar; |
116 | __m128 dummy_mask,cutoff_mask; |
117 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
118 | __m128 one = _mm_set1_ps(1.0); |
119 | __m128 two = _mm_set1_ps(2.0); |
120 | x = xx[0]; |
121 | f = ff[0]; |
122 | |
123 | nri = nlist->nri; |
124 | iinr = nlist->iinr; |
125 | jindex = nlist->jindex; |
126 | jjnr = nlist->jjnr; |
127 | shiftidx = nlist->shift; |
128 | gid = nlist->gid; |
129 | shiftvec = fr->shift_vec[0]; |
130 | fshift = fr->fshift[0]; |
131 | facel = _mm_set1_ps(fr->epsfac); |
132 | charge = mdatoms->chargeA; |
133 | krf = _mm_set1_ps(fr->ic->k_rf); |
134 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
135 | crf = _mm_set1_ps(fr->ic->c_rf); |
136 | nvdwtype = fr->ntype; |
137 | vdwparam = fr->nbfp; |
138 | vdwtype = mdatoms->typeA; |
139 | |
140 | /* Setup water-specific parameters */ |
141 | inr = nlist->iinr[0]; |
142 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
143 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
144 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
145 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
146 | |
147 | jq0 = _mm_set1_ps(charge[inr+0]); |
148 | jq1 = _mm_set1_ps(charge[inr+1]); |
149 | jq2 = _mm_set1_ps(charge[inr+2]); |
150 | vdwjidx0A = 2*vdwtype[inr+0]; |
151 | qq00 = _mm_mul_ps(iq0,jq0); |
152 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
153 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
154 | qq01 = _mm_mul_ps(iq0,jq1); |
155 | qq02 = _mm_mul_ps(iq0,jq2); |
156 | qq10 = _mm_mul_ps(iq1,jq0); |
157 | qq11 = _mm_mul_ps(iq1,jq1); |
158 | qq12 = _mm_mul_ps(iq1,jq2); |
159 | qq20 = _mm_mul_ps(iq2,jq0); |
160 | qq21 = _mm_mul_ps(iq2,jq1); |
161 | qq22 = _mm_mul_ps(iq2,jq2); |
162 | |
163 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
164 | rcutoff_scalar = fr->rcoulomb; |
165 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
166 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
167 | |
168 | rswitch_scalar = fr->rvdw_switch; |
169 | rswitch = _mm_set1_ps(rswitch_scalar); |
170 | /* Setup switch parameters */ |
171 | d_scalar = rcutoff_scalar-rswitch_scalar; |
172 | d = _mm_set1_ps(d_scalar); |
173 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
174 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
175 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
176 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
177 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
178 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
179 | |
180 | /* Avoid stupid compiler warnings */ |
181 | jnrA = jnrB = jnrC = jnrD = 0; |
182 | j_coord_offsetA = 0; |
183 | j_coord_offsetB = 0; |
184 | j_coord_offsetC = 0; |
185 | j_coord_offsetD = 0; |
186 | |
187 | outeriter = 0; |
188 | inneriter = 0; |
189 | |
190 | for(iidx=0;iidx<4*DIM3;iidx++) |
191 | { |
192 | scratch[iidx] = 0.0; |
193 | } |
194 | |
195 | /* Start outer loop over neighborlists */ |
196 | for(iidx=0; iidx<nri; iidx++) |
197 | { |
198 | /* Load shift vector for this list */ |
199 | i_shift_offset = DIM3*shiftidx[iidx]; |
200 | |
201 | /* Load limits for loop over neighbors */ |
202 | j_index_start = jindex[iidx]; |
203 | j_index_end = jindex[iidx+1]; |
204 | |
205 | /* Get outer coordinate index */ |
206 | inr = iinr[iidx]; |
207 | i_coord_offset = DIM3*inr; |
208 | |
209 | /* Load i particle coords and add shift vector */ |
210 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
211 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
212 | |
213 | fix0 = _mm_setzero_ps(); |
214 | fiy0 = _mm_setzero_ps(); |
215 | fiz0 = _mm_setzero_ps(); |
216 | fix1 = _mm_setzero_ps(); |
217 | fiy1 = _mm_setzero_ps(); |
218 | fiz1 = _mm_setzero_ps(); |
219 | fix2 = _mm_setzero_ps(); |
220 | fiy2 = _mm_setzero_ps(); |
221 | fiz2 = _mm_setzero_ps(); |
222 | |
223 | /* Reset potential sums */ |
224 | velecsum = _mm_setzero_ps(); |
225 | vvdwsum = _mm_setzero_ps(); |
226 | |
227 | /* Start inner kernel loop */ |
228 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
229 | { |
230 | |
231 | /* Get j neighbor index, and coordinate index */ |
232 | jnrA = jjnr[jidx]; |
233 | jnrB = jjnr[jidx+1]; |
234 | jnrC = jjnr[jidx+2]; |
235 | jnrD = jjnr[jidx+3]; |
236 | j_coord_offsetA = DIM3*jnrA; |
237 | j_coord_offsetB = DIM3*jnrB; |
238 | j_coord_offsetC = DIM3*jnrC; |
239 | j_coord_offsetD = DIM3*jnrD; |
240 | |
241 | /* load j atom coordinates */ |
242 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
243 | x+j_coord_offsetC,x+j_coord_offsetD, |
244 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
245 | |
246 | /* Calculate displacement vector */ |
247 | dx00 = _mm_sub_ps(ix0,jx0); |
248 | dy00 = _mm_sub_ps(iy0,jy0); |
249 | dz00 = _mm_sub_ps(iz0,jz0); |
250 | dx01 = _mm_sub_ps(ix0,jx1); |
251 | dy01 = _mm_sub_ps(iy0,jy1); |
252 | dz01 = _mm_sub_ps(iz0,jz1); |
253 | dx02 = _mm_sub_ps(ix0,jx2); |
254 | dy02 = _mm_sub_ps(iy0,jy2); |
255 | dz02 = _mm_sub_ps(iz0,jz2); |
256 | dx10 = _mm_sub_ps(ix1,jx0); |
257 | dy10 = _mm_sub_ps(iy1,jy0); |
258 | dz10 = _mm_sub_ps(iz1,jz0); |
259 | dx11 = _mm_sub_ps(ix1,jx1); |
260 | dy11 = _mm_sub_ps(iy1,jy1); |
261 | dz11 = _mm_sub_ps(iz1,jz1); |
262 | dx12 = _mm_sub_ps(ix1,jx2); |
263 | dy12 = _mm_sub_ps(iy1,jy2); |
264 | dz12 = _mm_sub_ps(iz1,jz2); |
265 | dx20 = _mm_sub_ps(ix2,jx0); |
266 | dy20 = _mm_sub_ps(iy2,jy0); |
267 | dz20 = _mm_sub_ps(iz2,jz0); |
268 | dx21 = _mm_sub_ps(ix2,jx1); |
269 | dy21 = _mm_sub_ps(iy2,jy1); |
270 | dz21 = _mm_sub_ps(iz2,jz1); |
271 | dx22 = _mm_sub_ps(ix2,jx2); |
272 | dy22 = _mm_sub_ps(iy2,jy2); |
273 | dz22 = _mm_sub_ps(iz2,jz2); |
274 | |
275 | /* Calculate squared distance and things based on it */ |
276 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
277 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
278 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
279 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
280 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
281 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
282 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
283 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
284 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
285 | |
286 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
287 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
288 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
289 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
290 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
291 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
292 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
293 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
294 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
295 | |
296 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
297 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
298 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
299 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
300 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
301 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
302 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
303 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
304 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
305 | |
306 | fjx0 = _mm_setzero_ps(); |
307 | fjy0 = _mm_setzero_ps(); |
308 | fjz0 = _mm_setzero_ps(); |
309 | fjx1 = _mm_setzero_ps(); |
310 | fjy1 = _mm_setzero_ps(); |
311 | fjz1 = _mm_setzero_ps(); |
312 | fjx2 = _mm_setzero_ps(); |
313 | fjy2 = _mm_setzero_ps(); |
314 | fjz2 = _mm_setzero_ps(); |
315 | |
316 | /************************** |
317 | * CALCULATE INTERACTIONS * |
318 | **************************/ |
319 | |
320 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
321 | { |
322 | |
323 | r00 = _mm_mul_ps(rsq00,rinv00); |
324 | |
325 | /* REACTION-FIELD ELECTROSTATICS */ |
326 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
327 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
328 | |
329 | /* LENNARD-JONES DISPERSION/REPULSION */ |
330 | |
331 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
332 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
333 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
334 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
335 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
336 | |
337 | d = _mm_sub_ps(r00,rswitch); |
338 | d = _mm_max_ps(d,_mm_setzero_ps()); |
339 | d2 = _mm_mul_ps(d,d); |
340 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
341 | |
342 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
343 | |
344 | /* Evaluate switch function */ |
345 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
346 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
347 | vvdw = _mm_mul_ps(vvdw,sw); |
348 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
349 | |
350 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
351 | velec = _mm_and_ps(velec,cutoff_mask); |
352 | velecsum = _mm_add_ps(velecsum,velec); |
353 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
354 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
355 | |
356 | fscal = _mm_add_ps(felec,fvdw); |
357 | |
358 | fscal = _mm_and_ps(fscal,cutoff_mask); |
359 | |
360 | /* Calculate temporary vectorial force */ |
361 | tx = _mm_mul_ps(fscal,dx00); |
362 | ty = _mm_mul_ps(fscal,dy00); |
363 | tz = _mm_mul_ps(fscal,dz00); |
364 | |
365 | /* Update vectorial force */ |
366 | fix0 = _mm_add_ps(fix0,tx); |
367 | fiy0 = _mm_add_ps(fiy0,ty); |
368 | fiz0 = _mm_add_ps(fiz0,tz); |
369 | |
370 | fjx0 = _mm_add_ps(fjx0,tx); |
371 | fjy0 = _mm_add_ps(fjy0,ty); |
372 | fjz0 = _mm_add_ps(fjz0,tz); |
373 | |
374 | } |
375 | |
376 | /************************** |
377 | * CALCULATE INTERACTIONS * |
378 | **************************/ |
379 | |
380 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
381 | { |
382 | |
383 | /* REACTION-FIELD ELECTROSTATICS */ |
384 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf)); |
385 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
386 | |
387 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
388 | |
389 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
390 | velec = _mm_and_ps(velec,cutoff_mask); |
391 | velecsum = _mm_add_ps(velecsum,velec); |
392 | |
393 | fscal = felec; |
394 | |
395 | fscal = _mm_and_ps(fscal,cutoff_mask); |
396 | |
397 | /* Calculate temporary vectorial force */ |
398 | tx = _mm_mul_ps(fscal,dx01); |
399 | ty = _mm_mul_ps(fscal,dy01); |
400 | tz = _mm_mul_ps(fscal,dz01); |
401 | |
402 | /* Update vectorial force */ |
403 | fix0 = _mm_add_ps(fix0,tx); |
404 | fiy0 = _mm_add_ps(fiy0,ty); |
405 | fiz0 = _mm_add_ps(fiz0,tz); |
406 | |
407 | fjx1 = _mm_add_ps(fjx1,tx); |
408 | fjy1 = _mm_add_ps(fjy1,ty); |
409 | fjz1 = _mm_add_ps(fjz1,tz); |
410 | |
411 | } |
412 | |
413 | /************************** |
414 | * CALCULATE INTERACTIONS * |
415 | **************************/ |
416 | |
417 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
418 | { |
419 | |
420 | /* REACTION-FIELD ELECTROSTATICS */ |
421 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf)); |
422 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
423 | |
424 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
425 | |
426 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
427 | velec = _mm_and_ps(velec,cutoff_mask); |
428 | velecsum = _mm_add_ps(velecsum,velec); |
429 | |
430 | fscal = felec; |
431 | |
432 | fscal = _mm_and_ps(fscal,cutoff_mask); |
433 | |
434 | /* Calculate temporary vectorial force */ |
435 | tx = _mm_mul_ps(fscal,dx02); |
436 | ty = _mm_mul_ps(fscal,dy02); |
437 | tz = _mm_mul_ps(fscal,dz02); |
438 | |
439 | /* Update vectorial force */ |
440 | fix0 = _mm_add_ps(fix0,tx); |
441 | fiy0 = _mm_add_ps(fiy0,ty); |
442 | fiz0 = _mm_add_ps(fiz0,tz); |
443 | |
444 | fjx2 = _mm_add_ps(fjx2,tx); |
445 | fjy2 = _mm_add_ps(fjy2,ty); |
446 | fjz2 = _mm_add_ps(fjz2,tz); |
447 | |
448 | } |
449 | |
450 | /************************** |
451 | * CALCULATE INTERACTIONS * |
452 | **************************/ |
453 | |
454 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
455 | { |
456 | |
457 | /* REACTION-FIELD ELECTROSTATICS */ |
458 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
459 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
460 | |
461 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
462 | |
463 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
464 | velec = _mm_and_ps(velec,cutoff_mask); |
465 | velecsum = _mm_add_ps(velecsum,velec); |
466 | |
467 | fscal = felec; |
468 | |
469 | fscal = _mm_and_ps(fscal,cutoff_mask); |
470 | |
471 | /* Calculate temporary vectorial force */ |
472 | tx = _mm_mul_ps(fscal,dx10); |
473 | ty = _mm_mul_ps(fscal,dy10); |
474 | tz = _mm_mul_ps(fscal,dz10); |
475 | |
476 | /* Update vectorial force */ |
477 | fix1 = _mm_add_ps(fix1,tx); |
478 | fiy1 = _mm_add_ps(fiy1,ty); |
479 | fiz1 = _mm_add_ps(fiz1,tz); |
480 | |
481 | fjx0 = _mm_add_ps(fjx0,tx); |
482 | fjy0 = _mm_add_ps(fjy0,ty); |
483 | fjz0 = _mm_add_ps(fjz0,tz); |
484 | |
485 | } |
486 | |
487 | /************************** |
488 | * CALCULATE INTERACTIONS * |
489 | **************************/ |
490 | |
491 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
492 | { |
493 | |
494 | /* REACTION-FIELD ELECTROSTATICS */ |
495 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
496 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
497 | |
498 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
499 | |
500 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
501 | velec = _mm_and_ps(velec,cutoff_mask); |
502 | velecsum = _mm_add_ps(velecsum,velec); |
503 | |
504 | fscal = felec; |
505 | |
506 | fscal = _mm_and_ps(fscal,cutoff_mask); |
507 | |
508 | /* Calculate temporary vectorial force */ |
509 | tx = _mm_mul_ps(fscal,dx11); |
510 | ty = _mm_mul_ps(fscal,dy11); |
511 | tz = _mm_mul_ps(fscal,dz11); |
512 | |
513 | /* Update vectorial force */ |
514 | fix1 = _mm_add_ps(fix1,tx); |
515 | fiy1 = _mm_add_ps(fiy1,ty); |
516 | fiz1 = _mm_add_ps(fiz1,tz); |
517 | |
518 | fjx1 = _mm_add_ps(fjx1,tx); |
519 | fjy1 = _mm_add_ps(fjy1,ty); |
520 | fjz1 = _mm_add_ps(fjz1,tz); |
521 | |
522 | } |
523 | |
524 | /************************** |
525 | * CALCULATE INTERACTIONS * |
526 | **************************/ |
527 | |
528 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
529 | { |
530 | |
531 | /* REACTION-FIELD ELECTROSTATICS */ |
532 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
533 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
534 | |
535 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
536 | |
537 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
538 | velec = _mm_and_ps(velec,cutoff_mask); |
539 | velecsum = _mm_add_ps(velecsum,velec); |
540 | |
541 | fscal = felec; |
542 | |
543 | fscal = _mm_and_ps(fscal,cutoff_mask); |
544 | |
545 | /* Calculate temporary vectorial force */ |
546 | tx = _mm_mul_ps(fscal,dx12); |
547 | ty = _mm_mul_ps(fscal,dy12); |
548 | tz = _mm_mul_ps(fscal,dz12); |
549 | |
550 | /* Update vectorial force */ |
551 | fix1 = _mm_add_ps(fix1,tx); |
552 | fiy1 = _mm_add_ps(fiy1,ty); |
553 | fiz1 = _mm_add_ps(fiz1,tz); |
554 | |
555 | fjx2 = _mm_add_ps(fjx2,tx); |
556 | fjy2 = _mm_add_ps(fjy2,ty); |
557 | fjz2 = _mm_add_ps(fjz2,tz); |
558 | |
559 | } |
560 | |
561 | /************************** |
562 | * CALCULATE INTERACTIONS * |
563 | **************************/ |
564 | |
565 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
566 | { |
567 | |
568 | /* REACTION-FIELD ELECTROSTATICS */ |
569 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
570 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
571 | |
572 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
573 | |
574 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
575 | velec = _mm_and_ps(velec,cutoff_mask); |
576 | velecsum = _mm_add_ps(velecsum,velec); |
577 | |
578 | fscal = felec; |
579 | |
580 | fscal = _mm_and_ps(fscal,cutoff_mask); |
581 | |
582 | /* Calculate temporary vectorial force */ |
583 | tx = _mm_mul_ps(fscal,dx20); |
584 | ty = _mm_mul_ps(fscal,dy20); |
585 | tz = _mm_mul_ps(fscal,dz20); |
586 | |
587 | /* Update vectorial force */ |
588 | fix2 = _mm_add_ps(fix2,tx); |
589 | fiy2 = _mm_add_ps(fiy2,ty); |
590 | fiz2 = _mm_add_ps(fiz2,tz); |
591 | |
592 | fjx0 = _mm_add_ps(fjx0,tx); |
593 | fjy0 = _mm_add_ps(fjy0,ty); |
594 | fjz0 = _mm_add_ps(fjz0,tz); |
595 | |
596 | } |
597 | |
598 | /************************** |
599 | * CALCULATE INTERACTIONS * |
600 | **************************/ |
601 | |
602 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
603 | { |
604 | |
605 | /* REACTION-FIELD ELECTROSTATICS */ |
606 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
607 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
608 | |
609 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
610 | |
611 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
612 | velec = _mm_and_ps(velec,cutoff_mask); |
613 | velecsum = _mm_add_ps(velecsum,velec); |
614 | |
615 | fscal = felec; |
616 | |
617 | fscal = _mm_and_ps(fscal,cutoff_mask); |
618 | |
619 | /* Calculate temporary vectorial force */ |
620 | tx = _mm_mul_ps(fscal,dx21); |
621 | ty = _mm_mul_ps(fscal,dy21); |
622 | tz = _mm_mul_ps(fscal,dz21); |
623 | |
624 | /* Update vectorial force */ |
625 | fix2 = _mm_add_ps(fix2,tx); |
626 | fiy2 = _mm_add_ps(fiy2,ty); |
627 | fiz2 = _mm_add_ps(fiz2,tz); |
628 | |
629 | fjx1 = _mm_add_ps(fjx1,tx); |
630 | fjy1 = _mm_add_ps(fjy1,ty); |
631 | fjz1 = _mm_add_ps(fjz1,tz); |
632 | |
633 | } |
634 | |
635 | /************************** |
636 | * CALCULATE INTERACTIONS * |
637 | **************************/ |
638 | |
639 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
640 | { |
641 | |
642 | /* REACTION-FIELD ELECTROSTATICS */ |
643 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
644 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
645 | |
646 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
647 | |
648 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
649 | velec = _mm_and_ps(velec,cutoff_mask); |
650 | velecsum = _mm_add_ps(velecsum,velec); |
651 | |
652 | fscal = felec; |
653 | |
654 | fscal = _mm_and_ps(fscal,cutoff_mask); |
655 | |
656 | /* Calculate temporary vectorial force */ |
657 | tx = _mm_mul_ps(fscal,dx22); |
658 | ty = _mm_mul_ps(fscal,dy22); |
659 | tz = _mm_mul_ps(fscal,dz22); |
660 | |
661 | /* Update vectorial force */ |
662 | fix2 = _mm_add_ps(fix2,tx); |
663 | fiy2 = _mm_add_ps(fiy2,ty); |
664 | fiz2 = _mm_add_ps(fiz2,tz); |
665 | |
666 | fjx2 = _mm_add_ps(fjx2,tx); |
667 | fjy2 = _mm_add_ps(fjy2,ty); |
668 | fjz2 = _mm_add_ps(fjz2,tz); |
669 | |
670 | } |
671 | |
672 | fjptrA = f+j_coord_offsetA; |
673 | fjptrB = f+j_coord_offsetB; |
674 | fjptrC = f+j_coord_offsetC; |
675 | fjptrD = f+j_coord_offsetD; |
676 | |
677 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
678 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
679 | |
680 | /* Inner loop uses 358 flops */ |
681 | } |
682 | |
683 | if(jidx<j_index_end) |
684 | { |
685 | |
686 | /* Get j neighbor index, and coordinate index */ |
687 | jnrlistA = jjnr[jidx]; |
688 | jnrlistB = jjnr[jidx+1]; |
689 | jnrlistC = jjnr[jidx+2]; |
690 | jnrlistD = jjnr[jidx+3]; |
691 | /* Sign of each element will be negative for non-real atoms. |
692 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
693 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
694 | */ |
695 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
696 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
697 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
698 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
699 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
700 | j_coord_offsetA = DIM3*jnrA; |
701 | j_coord_offsetB = DIM3*jnrB; |
702 | j_coord_offsetC = DIM3*jnrC; |
703 | j_coord_offsetD = DIM3*jnrD; |
704 | |
705 | /* load j atom coordinates */ |
706 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
707 | x+j_coord_offsetC,x+j_coord_offsetD, |
708 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
709 | |
710 | /* Calculate displacement vector */ |
711 | dx00 = _mm_sub_ps(ix0,jx0); |
712 | dy00 = _mm_sub_ps(iy0,jy0); |
713 | dz00 = _mm_sub_ps(iz0,jz0); |
714 | dx01 = _mm_sub_ps(ix0,jx1); |
715 | dy01 = _mm_sub_ps(iy0,jy1); |
716 | dz01 = _mm_sub_ps(iz0,jz1); |
717 | dx02 = _mm_sub_ps(ix0,jx2); |
718 | dy02 = _mm_sub_ps(iy0,jy2); |
719 | dz02 = _mm_sub_ps(iz0,jz2); |
720 | dx10 = _mm_sub_ps(ix1,jx0); |
721 | dy10 = _mm_sub_ps(iy1,jy0); |
722 | dz10 = _mm_sub_ps(iz1,jz0); |
723 | dx11 = _mm_sub_ps(ix1,jx1); |
724 | dy11 = _mm_sub_ps(iy1,jy1); |
725 | dz11 = _mm_sub_ps(iz1,jz1); |
726 | dx12 = _mm_sub_ps(ix1,jx2); |
727 | dy12 = _mm_sub_ps(iy1,jy2); |
728 | dz12 = _mm_sub_ps(iz1,jz2); |
729 | dx20 = _mm_sub_ps(ix2,jx0); |
730 | dy20 = _mm_sub_ps(iy2,jy0); |
731 | dz20 = _mm_sub_ps(iz2,jz0); |
732 | dx21 = _mm_sub_ps(ix2,jx1); |
733 | dy21 = _mm_sub_ps(iy2,jy1); |
734 | dz21 = _mm_sub_ps(iz2,jz1); |
735 | dx22 = _mm_sub_ps(ix2,jx2); |
736 | dy22 = _mm_sub_ps(iy2,jy2); |
737 | dz22 = _mm_sub_ps(iz2,jz2); |
738 | |
739 | /* Calculate squared distance and things based on it */ |
740 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
741 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
742 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
743 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
744 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
745 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
746 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
747 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
748 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
749 | |
750 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
751 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
752 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
753 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
754 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
755 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
756 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
757 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
758 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
759 | |
760 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
761 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
762 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
763 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
764 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
765 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
766 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
767 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
768 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
769 | |
770 | fjx0 = _mm_setzero_ps(); |
771 | fjy0 = _mm_setzero_ps(); |
772 | fjz0 = _mm_setzero_ps(); |
773 | fjx1 = _mm_setzero_ps(); |
774 | fjy1 = _mm_setzero_ps(); |
775 | fjz1 = _mm_setzero_ps(); |
776 | fjx2 = _mm_setzero_ps(); |
777 | fjy2 = _mm_setzero_ps(); |
778 | fjz2 = _mm_setzero_ps(); |
779 | |
780 | /************************** |
781 | * CALCULATE INTERACTIONS * |
782 | **************************/ |
783 | |
784 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
785 | { |
786 | |
787 | r00 = _mm_mul_ps(rsq00,rinv00); |
788 | r00 = _mm_andnot_ps(dummy_mask,r00); |
789 | |
790 | /* REACTION-FIELD ELECTROSTATICS */ |
791 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf)); |
792 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
793 | |
794 | /* LENNARD-JONES DISPERSION/REPULSION */ |
795 | |
796 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
797 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
798 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
799 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
800 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
801 | |
802 | d = _mm_sub_ps(r00,rswitch); |
803 | d = _mm_max_ps(d,_mm_setzero_ps()); |
804 | d2 = _mm_mul_ps(d,d); |
805 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
806 | |
807 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
808 | |
809 | /* Evaluate switch function */ |
810 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
811 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
812 | vvdw = _mm_mul_ps(vvdw,sw); |
813 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
814 | |
815 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
816 | velec = _mm_and_ps(velec,cutoff_mask); |
817 | velec = _mm_andnot_ps(dummy_mask,velec); |
818 | velecsum = _mm_add_ps(velecsum,velec); |
819 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
820 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
821 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
822 | |
823 | fscal = _mm_add_ps(felec,fvdw); |
824 | |
825 | fscal = _mm_and_ps(fscal,cutoff_mask); |
826 | |
827 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
828 | |
829 | /* Calculate temporary vectorial force */ |
830 | tx = _mm_mul_ps(fscal,dx00); |
831 | ty = _mm_mul_ps(fscal,dy00); |
832 | tz = _mm_mul_ps(fscal,dz00); |
833 | |
834 | /* Update vectorial force */ |
835 | fix0 = _mm_add_ps(fix0,tx); |
836 | fiy0 = _mm_add_ps(fiy0,ty); |
837 | fiz0 = _mm_add_ps(fiz0,tz); |
838 | |
839 | fjx0 = _mm_add_ps(fjx0,tx); |
840 | fjy0 = _mm_add_ps(fjy0,ty); |
841 | fjz0 = _mm_add_ps(fjz0,tz); |
842 | |
843 | } |
844 | |
845 | /************************** |
846 | * CALCULATE INTERACTIONS * |
847 | **************************/ |
848 | |
849 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
850 | { |
851 | |
852 | /* REACTION-FIELD ELECTROSTATICS */ |
853 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf)); |
854 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
855 | |
856 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
857 | |
858 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
859 | velec = _mm_and_ps(velec,cutoff_mask); |
860 | velec = _mm_andnot_ps(dummy_mask,velec); |
861 | velecsum = _mm_add_ps(velecsum,velec); |
862 | |
863 | fscal = felec; |
864 | |
865 | fscal = _mm_and_ps(fscal,cutoff_mask); |
866 | |
867 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
868 | |
869 | /* Calculate temporary vectorial force */ |
870 | tx = _mm_mul_ps(fscal,dx01); |
871 | ty = _mm_mul_ps(fscal,dy01); |
872 | tz = _mm_mul_ps(fscal,dz01); |
873 | |
874 | /* Update vectorial force */ |
875 | fix0 = _mm_add_ps(fix0,tx); |
876 | fiy0 = _mm_add_ps(fiy0,ty); |
877 | fiz0 = _mm_add_ps(fiz0,tz); |
878 | |
879 | fjx1 = _mm_add_ps(fjx1,tx); |
880 | fjy1 = _mm_add_ps(fjy1,ty); |
881 | fjz1 = _mm_add_ps(fjz1,tz); |
882 | |
883 | } |
884 | |
885 | /************************** |
886 | * CALCULATE INTERACTIONS * |
887 | **************************/ |
888 | |
889 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
890 | { |
891 | |
892 | /* REACTION-FIELD ELECTROSTATICS */ |
893 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf)); |
894 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
895 | |
896 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
897 | |
898 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
899 | velec = _mm_and_ps(velec,cutoff_mask); |
900 | velec = _mm_andnot_ps(dummy_mask,velec); |
901 | velecsum = _mm_add_ps(velecsum,velec); |
902 | |
903 | fscal = felec; |
904 | |
905 | fscal = _mm_and_ps(fscal,cutoff_mask); |
906 | |
907 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
908 | |
909 | /* Calculate temporary vectorial force */ |
910 | tx = _mm_mul_ps(fscal,dx02); |
911 | ty = _mm_mul_ps(fscal,dy02); |
912 | tz = _mm_mul_ps(fscal,dz02); |
913 | |
914 | /* Update vectorial force */ |
915 | fix0 = _mm_add_ps(fix0,tx); |
916 | fiy0 = _mm_add_ps(fiy0,ty); |
917 | fiz0 = _mm_add_ps(fiz0,tz); |
918 | |
919 | fjx2 = _mm_add_ps(fjx2,tx); |
920 | fjy2 = _mm_add_ps(fjy2,ty); |
921 | fjz2 = _mm_add_ps(fjz2,tz); |
922 | |
923 | } |
924 | |
925 | /************************** |
926 | * CALCULATE INTERACTIONS * |
927 | **************************/ |
928 | |
929 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
930 | { |
931 | |
932 | /* REACTION-FIELD ELECTROSTATICS */ |
933 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf)); |
934 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
935 | |
936 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
937 | |
938 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
939 | velec = _mm_and_ps(velec,cutoff_mask); |
940 | velec = _mm_andnot_ps(dummy_mask,velec); |
941 | velecsum = _mm_add_ps(velecsum,velec); |
942 | |
943 | fscal = felec; |
944 | |
945 | fscal = _mm_and_ps(fscal,cutoff_mask); |
946 | |
947 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
948 | |
949 | /* Calculate temporary vectorial force */ |
950 | tx = _mm_mul_ps(fscal,dx10); |
951 | ty = _mm_mul_ps(fscal,dy10); |
952 | tz = _mm_mul_ps(fscal,dz10); |
953 | |
954 | /* Update vectorial force */ |
955 | fix1 = _mm_add_ps(fix1,tx); |
956 | fiy1 = _mm_add_ps(fiy1,ty); |
957 | fiz1 = _mm_add_ps(fiz1,tz); |
958 | |
959 | fjx0 = _mm_add_ps(fjx0,tx); |
960 | fjy0 = _mm_add_ps(fjy0,ty); |
961 | fjz0 = _mm_add_ps(fjz0,tz); |
962 | |
963 | } |
964 | |
965 | /************************** |
966 | * CALCULATE INTERACTIONS * |
967 | **************************/ |
968 | |
969 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
970 | { |
971 | |
972 | /* REACTION-FIELD ELECTROSTATICS */ |
973 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
974 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
975 | |
976 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
977 | |
978 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
979 | velec = _mm_and_ps(velec,cutoff_mask); |
980 | velec = _mm_andnot_ps(dummy_mask,velec); |
981 | velecsum = _mm_add_ps(velecsum,velec); |
982 | |
983 | fscal = felec; |
984 | |
985 | fscal = _mm_and_ps(fscal,cutoff_mask); |
986 | |
987 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
988 | |
989 | /* Calculate temporary vectorial force */ |
990 | tx = _mm_mul_ps(fscal,dx11); |
991 | ty = _mm_mul_ps(fscal,dy11); |
992 | tz = _mm_mul_ps(fscal,dz11); |
993 | |
994 | /* Update vectorial force */ |
995 | fix1 = _mm_add_ps(fix1,tx); |
996 | fiy1 = _mm_add_ps(fiy1,ty); |
997 | fiz1 = _mm_add_ps(fiz1,tz); |
998 | |
999 | fjx1 = _mm_add_ps(fjx1,tx); |
1000 | fjy1 = _mm_add_ps(fjy1,ty); |
1001 | fjz1 = _mm_add_ps(fjz1,tz); |
1002 | |
1003 | } |
1004 | |
1005 | /************************** |
1006 | * CALCULATE INTERACTIONS * |
1007 | **************************/ |
1008 | |
1009 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1010 | { |
1011 | |
1012 | /* REACTION-FIELD ELECTROSTATICS */ |
1013 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
1014 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
1015 | |
1016 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1017 | |
1018 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1019 | velec = _mm_and_ps(velec,cutoff_mask); |
1020 | velec = _mm_andnot_ps(dummy_mask,velec); |
1021 | velecsum = _mm_add_ps(velecsum,velec); |
1022 | |
1023 | fscal = felec; |
1024 | |
1025 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1026 | |
1027 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1028 | |
1029 | /* Calculate temporary vectorial force */ |
1030 | tx = _mm_mul_ps(fscal,dx12); |
1031 | ty = _mm_mul_ps(fscal,dy12); |
1032 | tz = _mm_mul_ps(fscal,dz12); |
1033 | |
1034 | /* Update vectorial force */ |
1035 | fix1 = _mm_add_ps(fix1,tx); |
1036 | fiy1 = _mm_add_ps(fiy1,ty); |
1037 | fiz1 = _mm_add_ps(fiz1,tz); |
1038 | |
1039 | fjx2 = _mm_add_ps(fjx2,tx); |
1040 | fjy2 = _mm_add_ps(fjy2,ty); |
1041 | fjz2 = _mm_add_ps(fjz2,tz); |
1042 | |
1043 | } |
1044 | |
1045 | /************************** |
1046 | * CALCULATE INTERACTIONS * |
1047 | **************************/ |
1048 | |
1049 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1050 | { |
1051 | |
1052 | /* REACTION-FIELD ELECTROSTATICS */ |
1053 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf)); |
1054 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1055 | |
1056 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1057 | |
1058 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1059 | velec = _mm_and_ps(velec,cutoff_mask); |
1060 | velec = _mm_andnot_ps(dummy_mask,velec); |
1061 | velecsum = _mm_add_ps(velecsum,velec); |
1062 | |
1063 | fscal = felec; |
1064 | |
1065 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1066 | |
1067 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1068 | |
1069 | /* Calculate temporary vectorial force */ |
1070 | tx = _mm_mul_ps(fscal,dx20); |
1071 | ty = _mm_mul_ps(fscal,dy20); |
1072 | tz = _mm_mul_ps(fscal,dz20); |
1073 | |
1074 | /* Update vectorial force */ |
1075 | fix2 = _mm_add_ps(fix2,tx); |
1076 | fiy2 = _mm_add_ps(fiy2,ty); |
1077 | fiz2 = _mm_add_ps(fiz2,tz); |
1078 | |
1079 | fjx0 = _mm_add_ps(fjx0,tx); |
1080 | fjy0 = _mm_add_ps(fjy0,ty); |
1081 | fjz0 = _mm_add_ps(fjz0,tz); |
1082 | |
1083 | } |
1084 | |
1085 | /************************** |
1086 | * CALCULATE INTERACTIONS * |
1087 | **************************/ |
1088 | |
1089 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1090 | { |
1091 | |
1092 | /* REACTION-FIELD ELECTROSTATICS */ |
1093 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
1094 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
1095 | |
1096 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1097 | |
1098 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1099 | velec = _mm_and_ps(velec,cutoff_mask); |
1100 | velec = _mm_andnot_ps(dummy_mask,velec); |
1101 | velecsum = _mm_add_ps(velecsum,velec); |
1102 | |
1103 | fscal = felec; |
1104 | |
1105 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1106 | |
1107 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1108 | |
1109 | /* Calculate temporary vectorial force */ |
1110 | tx = _mm_mul_ps(fscal,dx21); |
1111 | ty = _mm_mul_ps(fscal,dy21); |
1112 | tz = _mm_mul_ps(fscal,dz21); |
1113 | |
1114 | /* Update vectorial force */ |
1115 | fix2 = _mm_add_ps(fix2,tx); |
1116 | fiy2 = _mm_add_ps(fiy2,ty); |
1117 | fiz2 = _mm_add_ps(fiz2,tz); |
1118 | |
1119 | fjx1 = _mm_add_ps(fjx1,tx); |
1120 | fjy1 = _mm_add_ps(fjy1,ty); |
1121 | fjz1 = _mm_add_ps(fjz1,tz); |
1122 | |
1123 | } |
1124 | |
1125 | /************************** |
1126 | * CALCULATE INTERACTIONS * |
1127 | **************************/ |
1128 | |
1129 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1130 | { |
1131 | |
1132 | /* REACTION-FIELD ELECTROSTATICS */ |
1133 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
1134 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
1135 | |
1136 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1137 | |
1138 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1139 | velec = _mm_and_ps(velec,cutoff_mask); |
1140 | velec = _mm_andnot_ps(dummy_mask,velec); |
1141 | velecsum = _mm_add_ps(velecsum,velec); |
1142 | |
1143 | fscal = felec; |
1144 | |
1145 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1146 | |
1147 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1148 | |
1149 | /* Calculate temporary vectorial force */ |
1150 | tx = _mm_mul_ps(fscal,dx22); |
1151 | ty = _mm_mul_ps(fscal,dy22); |
1152 | tz = _mm_mul_ps(fscal,dz22); |
1153 | |
1154 | /* Update vectorial force */ |
1155 | fix2 = _mm_add_ps(fix2,tx); |
1156 | fiy2 = _mm_add_ps(fiy2,ty); |
1157 | fiz2 = _mm_add_ps(fiz2,tz); |
1158 | |
1159 | fjx2 = _mm_add_ps(fjx2,tx); |
1160 | fjy2 = _mm_add_ps(fjy2,ty); |
1161 | fjz2 = _mm_add_ps(fjz2,tz); |
1162 | |
1163 | } |
1164 | |
1165 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1166 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1167 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1168 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1169 | |
1170 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1171 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1172 | |
1173 | /* Inner loop uses 359 flops */ |
1174 | } |
1175 | |
1176 | /* End of innermost loop */ |
1177 | |
1178 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
1179 | f+i_coord_offset,fshift+i_shift_offset); |
1180 | |
1181 | ggid = gid[iidx]; |
1182 | /* Update potential energies */ |
1183 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1184 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1185 | |
1186 | /* Increment number of inner iterations */ |
1187 | inneriter += j_index_end - j_index_start; |
1188 | |
1189 | /* Outer loop uses 20 flops */ |
1190 | } |
1191 | |
1192 | /* Increment number of outer iterations */ |
1193 | outeriter += nri; |
1194 | |
1195 | /* Update outer/inner flops */ |
1196 | |
1197 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*359)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*20 + inneriter*359; |
1198 | } |
1199 | /* |
1200 | * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse4_1_single |
1201 | * Electrostatics interaction: ReactionField |
1202 | * VdW interaction: LennardJones |
1203 | * Geometry: Water3-Water3 |
1204 | * Calculate force/pot: Force |
1205 | */ |
1206 | void |
1207 | nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse4_1_single |
1208 | (t_nblist * gmx_restrict nlist, |
1209 | rvec * gmx_restrict xx, |
1210 | rvec * gmx_restrict ff, |
1211 | t_forcerec * gmx_restrict fr, |
1212 | t_mdatoms * gmx_restrict mdatoms, |
1213 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1214 | t_nrnb * gmx_restrict nrnb) |
1215 | { |
1216 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1217 | * just 0 for non-waters. |
1218 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1219 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1220 | */ |
1221 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1222 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1223 | int jnrA,jnrB,jnrC,jnrD; |
1224 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1225 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1226 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1227 | real rcutoff_scalar; |
1228 | real *shiftvec,*fshift,*x,*f; |
1229 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1230 | real scratch[4*DIM3]; |
1231 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1232 | int vdwioffset0; |
1233 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1234 | int vdwioffset1; |
1235 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1236 | int vdwioffset2; |
1237 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1238 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1239 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1240 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1241 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1242 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1243 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1244 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1245 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
1246 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
1247 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
1248 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1249 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1250 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
1251 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1252 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1253 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1254 | real *charge; |
1255 | int nvdwtype; |
1256 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1257 | int *vdwtype; |
1258 | real *vdwparam; |
1259 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1260 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1261 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
1262 | real rswitch_scalar,d_scalar; |
1263 | __m128 dummy_mask,cutoff_mask; |
1264 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1265 | __m128 one = _mm_set1_ps(1.0); |
1266 | __m128 two = _mm_set1_ps(2.0); |
1267 | x = xx[0]; |
1268 | f = ff[0]; |
1269 | |
1270 | nri = nlist->nri; |
1271 | iinr = nlist->iinr; |
1272 | jindex = nlist->jindex; |
1273 | jjnr = nlist->jjnr; |
1274 | shiftidx = nlist->shift; |
1275 | gid = nlist->gid; |
1276 | shiftvec = fr->shift_vec[0]; |
1277 | fshift = fr->fshift[0]; |
1278 | facel = _mm_set1_ps(fr->epsfac); |
1279 | charge = mdatoms->chargeA; |
1280 | krf = _mm_set1_ps(fr->ic->k_rf); |
1281 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
1282 | crf = _mm_set1_ps(fr->ic->c_rf); |
1283 | nvdwtype = fr->ntype; |
1284 | vdwparam = fr->nbfp; |
1285 | vdwtype = mdatoms->typeA; |
1286 | |
1287 | /* Setup water-specific parameters */ |
1288 | inr = nlist->iinr[0]; |
1289 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
1290 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1291 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1292 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1293 | |
1294 | jq0 = _mm_set1_ps(charge[inr+0]); |
1295 | jq1 = _mm_set1_ps(charge[inr+1]); |
1296 | jq2 = _mm_set1_ps(charge[inr+2]); |
1297 | vdwjidx0A = 2*vdwtype[inr+0]; |
1298 | qq00 = _mm_mul_ps(iq0,jq0); |
1299 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1300 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1301 | qq01 = _mm_mul_ps(iq0,jq1); |
1302 | qq02 = _mm_mul_ps(iq0,jq2); |
1303 | qq10 = _mm_mul_ps(iq1,jq0); |
1304 | qq11 = _mm_mul_ps(iq1,jq1); |
1305 | qq12 = _mm_mul_ps(iq1,jq2); |
1306 | qq20 = _mm_mul_ps(iq2,jq0); |
1307 | qq21 = _mm_mul_ps(iq2,jq1); |
1308 | qq22 = _mm_mul_ps(iq2,jq2); |
1309 | |
1310 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
1311 | rcutoff_scalar = fr->rcoulomb; |
1312 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
1313 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
1314 | |
1315 | rswitch_scalar = fr->rvdw_switch; |
1316 | rswitch = _mm_set1_ps(rswitch_scalar); |
1317 | /* Setup switch parameters */ |
1318 | d_scalar = rcutoff_scalar-rswitch_scalar; |
1319 | d = _mm_set1_ps(d_scalar); |
Value stored to 'd' is never read | |
1320 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
1321 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
1322 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
1323 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
1324 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
1325 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
1326 | |
1327 | /* Avoid stupid compiler warnings */ |
1328 | jnrA = jnrB = jnrC = jnrD = 0; |
1329 | j_coord_offsetA = 0; |
1330 | j_coord_offsetB = 0; |
1331 | j_coord_offsetC = 0; |
1332 | j_coord_offsetD = 0; |
1333 | |
1334 | outeriter = 0; |
1335 | inneriter = 0; |
1336 | |
1337 | for(iidx=0;iidx<4*DIM3;iidx++) |
1338 | { |
1339 | scratch[iidx] = 0.0; |
1340 | } |
1341 | |
1342 | /* Start outer loop over neighborlists */ |
1343 | for(iidx=0; iidx<nri; iidx++) |
1344 | { |
1345 | /* Load shift vector for this list */ |
1346 | i_shift_offset = DIM3*shiftidx[iidx]; |
1347 | |
1348 | /* Load limits for loop over neighbors */ |
1349 | j_index_start = jindex[iidx]; |
1350 | j_index_end = jindex[iidx+1]; |
1351 | |
1352 | /* Get outer coordinate index */ |
1353 | inr = iinr[iidx]; |
1354 | i_coord_offset = DIM3*inr; |
1355 | |
1356 | /* Load i particle coords and add shift vector */ |
1357 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1358 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
1359 | |
1360 | fix0 = _mm_setzero_ps(); |
1361 | fiy0 = _mm_setzero_ps(); |
1362 | fiz0 = _mm_setzero_ps(); |
1363 | fix1 = _mm_setzero_ps(); |
1364 | fiy1 = _mm_setzero_ps(); |
1365 | fiz1 = _mm_setzero_ps(); |
1366 | fix2 = _mm_setzero_ps(); |
1367 | fiy2 = _mm_setzero_ps(); |
1368 | fiz2 = _mm_setzero_ps(); |
1369 | |
1370 | /* Start inner kernel loop */ |
1371 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1372 | { |
1373 | |
1374 | /* Get j neighbor index, and coordinate index */ |
1375 | jnrA = jjnr[jidx]; |
1376 | jnrB = jjnr[jidx+1]; |
1377 | jnrC = jjnr[jidx+2]; |
1378 | jnrD = jjnr[jidx+3]; |
1379 | j_coord_offsetA = DIM3*jnrA; |
1380 | j_coord_offsetB = DIM3*jnrB; |
1381 | j_coord_offsetC = DIM3*jnrC; |
1382 | j_coord_offsetD = DIM3*jnrD; |
1383 | |
1384 | /* load j atom coordinates */ |
1385 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1386 | x+j_coord_offsetC,x+j_coord_offsetD, |
1387 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1388 | |
1389 | /* Calculate displacement vector */ |
1390 | dx00 = _mm_sub_ps(ix0,jx0); |
1391 | dy00 = _mm_sub_ps(iy0,jy0); |
1392 | dz00 = _mm_sub_ps(iz0,jz0); |
1393 | dx01 = _mm_sub_ps(ix0,jx1); |
1394 | dy01 = _mm_sub_ps(iy0,jy1); |
1395 | dz01 = _mm_sub_ps(iz0,jz1); |
1396 | dx02 = _mm_sub_ps(ix0,jx2); |
1397 | dy02 = _mm_sub_ps(iy0,jy2); |
1398 | dz02 = _mm_sub_ps(iz0,jz2); |
1399 | dx10 = _mm_sub_ps(ix1,jx0); |
1400 | dy10 = _mm_sub_ps(iy1,jy0); |
1401 | dz10 = _mm_sub_ps(iz1,jz0); |
1402 | dx11 = _mm_sub_ps(ix1,jx1); |
1403 | dy11 = _mm_sub_ps(iy1,jy1); |
1404 | dz11 = _mm_sub_ps(iz1,jz1); |
1405 | dx12 = _mm_sub_ps(ix1,jx2); |
1406 | dy12 = _mm_sub_ps(iy1,jy2); |
1407 | dz12 = _mm_sub_ps(iz1,jz2); |
1408 | dx20 = _mm_sub_ps(ix2,jx0); |
1409 | dy20 = _mm_sub_ps(iy2,jy0); |
1410 | dz20 = _mm_sub_ps(iz2,jz0); |
1411 | dx21 = _mm_sub_ps(ix2,jx1); |
1412 | dy21 = _mm_sub_ps(iy2,jy1); |
1413 | dz21 = _mm_sub_ps(iz2,jz1); |
1414 | dx22 = _mm_sub_ps(ix2,jx2); |
1415 | dy22 = _mm_sub_ps(iy2,jy2); |
1416 | dz22 = _mm_sub_ps(iz2,jz2); |
1417 | |
1418 | /* Calculate squared distance and things based on it */ |
1419 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1420 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1421 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1422 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1423 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1424 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1425 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1426 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1427 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1428 | |
1429 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1430 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1431 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1432 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1433 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1434 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1435 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1436 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1437 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1438 | |
1439 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1440 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1441 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1442 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1443 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1444 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1445 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1446 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1447 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1448 | |
1449 | fjx0 = _mm_setzero_ps(); |
1450 | fjy0 = _mm_setzero_ps(); |
1451 | fjz0 = _mm_setzero_ps(); |
1452 | fjx1 = _mm_setzero_ps(); |
1453 | fjy1 = _mm_setzero_ps(); |
1454 | fjz1 = _mm_setzero_ps(); |
1455 | fjx2 = _mm_setzero_ps(); |
1456 | fjy2 = _mm_setzero_ps(); |
1457 | fjz2 = _mm_setzero_ps(); |
1458 | |
1459 | /************************** |
1460 | * CALCULATE INTERACTIONS * |
1461 | **************************/ |
1462 | |
1463 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1464 | { |
1465 | |
1466 | r00 = _mm_mul_ps(rsq00,rinv00); |
1467 | |
1468 | /* REACTION-FIELD ELECTROSTATICS */ |
1469 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
1470 | |
1471 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1472 | |
1473 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1474 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
1475 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
1476 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
1477 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
1478 | |
1479 | d = _mm_sub_ps(r00,rswitch); |
1480 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1481 | d2 = _mm_mul_ps(d,d); |
1482 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1483 | |
1484 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1485 | |
1486 | /* Evaluate switch function */ |
1487 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1488 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
1489 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1490 | |
1491 | fscal = _mm_add_ps(felec,fvdw); |
1492 | |
1493 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1494 | |
1495 | /* Calculate temporary vectorial force */ |
1496 | tx = _mm_mul_ps(fscal,dx00); |
1497 | ty = _mm_mul_ps(fscal,dy00); |
1498 | tz = _mm_mul_ps(fscal,dz00); |
1499 | |
1500 | /* Update vectorial force */ |
1501 | fix0 = _mm_add_ps(fix0,tx); |
1502 | fiy0 = _mm_add_ps(fiy0,ty); |
1503 | fiz0 = _mm_add_ps(fiz0,tz); |
1504 | |
1505 | fjx0 = _mm_add_ps(fjx0,tx); |
1506 | fjy0 = _mm_add_ps(fjy0,ty); |
1507 | fjz0 = _mm_add_ps(fjz0,tz); |
1508 | |
1509 | } |
1510 | |
1511 | /************************** |
1512 | * CALCULATE INTERACTIONS * |
1513 | **************************/ |
1514 | |
1515 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
1516 | { |
1517 | |
1518 | /* REACTION-FIELD ELECTROSTATICS */ |
1519 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
1520 | |
1521 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
1522 | |
1523 | fscal = felec; |
1524 | |
1525 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1526 | |
1527 | /* Calculate temporary vectorial force */ |
1528 | tx = _mm_mul_ps(fscal,dx01); |
1529 | ty = _mm_mul_ps(fscal,dy01); |
1530 | tz = _mm_mul_ps(fscal,dz01); |
1531 | |
1532 | /* Update vectorial force */ |
1533 | fix0 = _mm_add_ps(fix0,tx); |
1534 | fiy0 = _mm_add_ps(fiy0,ty); |
1535 | fiz0 = _mm_add_ps(fiz0,tz); |
1536 | |
1537 | fjx1 = _mm_add_ps(fjx1,tx); |
1538 | fjy1 = _mm_add_ps(fjy1,ty); |
1539 | fjz1 = _mm_add_ps(fjz1,tz); |
1540 | |
1541 | } |
1542 | |
1543 | /************************** |
1544 | * CALCULATE INTERACTIONS * |
1545 | **************************/ |
1546 | |
1547 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
1548 | { |
1549 | |
1550 | /* REACTION-FIELD ELECTROSTATICS */ |
1551 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
1552 | |
1553 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
1554 | |
1555 | fscal = felec; |
1556 | |
1557 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1558 | |
1559 | /* Calculate temporary vectorial force */ |
1560 | tx = _mm_mul_ps(fscal,dx02); |
1561 | ty = _mm_mul_ps(fscal,dy02); |
1562 | tz = _mm_mul_ps(fscal,dz02); |
1563 | |
1564 | /* Update vectorial force */ |
1565 | fix0 = _mm_add_ps(fix0,tx); |
1566 | fiy0 = _mm_add_ps(fiy0,ty); |
1567 | fiz0 = _mm_add_ps(fiz0,tz); |
1568 | |
1569 | fjx2 = _mm_add_ps(fjx2,tx); |
1570 | fjy2 = _mm_add_ps(fjy2,ty); |
1571 | fjz2 = _mm_add_ps(fjz2,tz); |
1572 | |
1573 | } |
1574 | |
1575 | /************************** |
1576 | * CALCULATE INTERACTIONS * |
1577 | **************************/ |
1578 | |
1579 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
1580 | { |
1581 | |
1582 | /* REACTION-FIELD ELECTROSTATICS */ |
1583 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
1584 | |
1585 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
1586 | |
1587 | fscal = felec; |
1588 | |
1589 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1590 | |
1591 | /* Calculate temporary vectorial force */ |
1592 | tx = _mm_mul_ps(fscal,dx10); |
1593 | ty = _mm_mul_ps(fscal,dy10); |
1594 | tz = _mm_mul_ps(fscal,dz10); |
1595 | |
1596 | /* Update vectorial force */ |
1597 | fix1 = _mm_add_ps(fix1,tx); |
1598 | fiy1 = _mm_add_ps(fiy1,ty); |
1599 | fiz1 = _mm_add_ps(fiz1,tz); |
1600 | |
1601 | fjx0 = _mm_add_ps(fjx0,tx); |
1602 | fjy0 = _mm_add_ps(fjy0,ty); |
1603 | fjz0 = _mm_add_ps(fjz0,tz); |
1604 | |
1605 | } |
1606 | |
1607 | /************************** |
1608 | * CALCULATE INTERACTIONS * |
1609 | **************************/ |
1610 | |
1611 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1612 | { |
1613 | |
1614 | /* REACTION-FIELD ELECTROSTATICS */ |
1615 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
1616 | |
1617 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1618 | |
1619 | fscal = felec; |
1620 | |
1621 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1622 | |
1623 | /* Calculate temporary vectorial force */ |
1624 | tx = _mm_mul_ps(fscal,dx11); |
1625 | ty = _mm_mul_ps(fscal,dy11); |
1626 | tz = _mm_mul_ps(fscal,dz11); |
1627 | |
1628 | /* Update vectorial force */ |
1629 | fix1 = _mm_add_ps(fix1,tx); |
1630 | fiy1 = _mm_add_ps(fiy1,ty); |
1631 | fiz1 = _mm_add_ps(fiz1,tz); |
1632 | |
1633 | fjx1 = _mm_add_ps(fjx1,tx); |
1634 | fjy1 = _mm_add_ps(fjy1,ty); |
1635 | fjz1 = _mm_add_ps(fjz1,tz); |
1636 | |
1637 | } |
1638 | |
1639 | /************************** |
1640 | * CALCULATE INTERACTIONS * |
1641 | **************************/ |
1642 | |
1643 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1644 | { |
1645 | |
1646 | /* REACTION-FIELD ELECTROSTATICS */ |
1647 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
1648 | |
1649 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1650 | |
1651 | fscal = felec; |
1652 | |
1653 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1654 | |
1655 | /* Calculate temporary vectorial force */ |
1656 | tx = _mm_mul_ps(fscal,dx12); |
1657 | ty = _mm_mul_ps(fscal,dy12); |
1658 | tz = _mm_mul_ps(fscal,dz12); |
1659 | |
1660 | /* Update vectorial force */ |
1661 | fix1 = _mm_add_ps(fix1,tx); |
1662 | fiy1 = _mm_add_ps(fiy1,ty); |
1663 | fiz1 = _mm_add_ps(fiz1,tz); |
1664 | |
1665 | fjx2 = _mm_add_ps(fjx2,tx); |
1666 | fjy2 = _mm_add_ps(fjy2,ty); |
1667 | fjz2 = _mm_add_ps(fjz2,tz); |
1668 | |
1669 | } |
1670 | |
1671 | /************************** |
1672 | * CALCULATE INTERACTIONS * |
1673 | **************************/ |
1674 | |
1675 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
1676 | { |
1677 | |
1678 | /* REACTION-FIELD ELECTROSTATICS */ |
1679 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
1680 | |
1681 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
1682 | |
1683 | fscal = felec; |
1684 | |
1685 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1686 | |
1687 | /* Calculate temporary vectorial force */ |
1688 | tx = _mm_mul_ps(fscal,dx20); |
1689 | ty = _mm_mul_ps(fscal,dy20); |
1690 | tz = _mm_mul_ps(fscal,dz20); |
1691 | |
1692 | /* Update vectorial force */ |
1693 | fix2 = _mm_add_ps(fix2,tx); |
1694 | fiy2 = _mm_add_ps(fiy2,ty); |
1695 | fiz2 = _mm_add_ps(fiz2,tz); |
1696 | |
1697 | fjx0 = _mm_add_ps(fjx0,tx); |
1698 | fjy0 = _mm_add_ps(fjy0,ty); |
1699 | fjz0 = _mm_add_ps(fjz0,tz); |
1700 | |
1701 | } |
1702 | |
1703 | /************************** |
1704 | * CALCULATE INTERACTIONS * |
1705 | **************************/ |
1706 | |
1707 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1708 | { |
1709 | |
1710 | /* REACTION-FIELD ELECTROSTATICS */ |
1711 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
1712 | |
1713 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1714 | |
1715 | fscal = felec; |
1716 | |
1717 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1718 | |
1719 | /* Calculate temporary vectorial force */ |
1720 | tx = _mm_mul_ps(fscal,dx21); |
1721 | ty = _mm_mul_ps(fscal,dy21); |
1722 | tz = _mm_mul_ps(fscal,dz21); |
1723 | |
1724 | /* Update vectorial force */ |
1725 | fix2 = _mm_add_ps(fix2,tx); |
1726 | fiy2 = _mm_add_ps(fiy2,ty); |
1727 | fiz2 = _mm_add_ps(fiz2,tz); |
1728 | |
1729 | fjx1 = _mm_add_ps(fjx1,tx); |
1730 | fjy1 = _mm_add_ps(fjy1,ty); |
1731 | fjz1 = _mm_add_ps(fjz1,tz); |
1732 | |
1733 | } |
1734 | |
1735 | /************************** |
1736 | * CALCULATE INTERACTIONS * |
1737 | **************************/ |
1738 | |
1739 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1740 | { |
1741 | |
1742 | /* REACTION-FIELD ELECTROSTATICS */ |
1743 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
1744 | |
1745 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1746 | |
1747 | fscal = felec; |
1748 | |
1749 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1750 | |
1751 | /* Calculate temporary vectorial force */ |
1752 | tx = _mm_mul_ps(fscal,dx22); |
1753 | ty = _mm_mul_ps(fscal,dy22); |
1754 | tz = _mm_mul_ps(fscal,dz22); |
1755 | |
1756 | /* Update vectorial force */ |
1757 | fix2 = _mm_add_ps(fix2,tx); |
1758 | fiy2 = _mm_add_ps(fiy2,ty); |
1759 | fiz2 = _mm_add_ps(fiz2,tz); |
1760 | |
1761 | fjx2 = _mm_add_ps(fjx2,tx); |
1762 | fjy2 = _mm_add_ps(fjy2,ty); |
1763 | fjz2 = _mm_add_ps(fjz2,tz); |
1764 | |
1765 | } |
1766 | |
1767 | fjptrA = f+j_coord_offsetA; |
1768 | fjptrB = f+j_coord_offsetB; |
1769 | fjptrC = f+j_coord_offsetC; |
1770 | fjptrD = f+j_coord_offsetD; |
1771 | |
1772 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1773 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
1774 | |
1775 | /* Inner loop uses 301 flops */ |
1776 | } |
1777 | |
1778 | if(jidx<j_index_end) |
1779 | { |
1780 | |
1781 | /* Get j neighbor index, and coordinate index */ |
1782 | jnrlistA = jjnr[jidx]; |
1783 | jnrlistB = jjnr[jidx+1]; |
1784 | jnrlistC = jjnr[jidx+2]; |
1785 | jnrlistD = jjnr[jidx+3]; |
1786 | /* Sign of each element will be negative for non-real atoms. |
1787 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1788 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1789 | */ |
1790 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1791 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1792 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1793 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1794 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1795 | j_coord_offsetA = DIM3*jnrA; |
1796 | j_coord_offsetB = DIM3*jnrB; |
1797 | j_coord_offsetC = DIM3*jnrC; |
1798 | j_coord_offsetD = DIM3*jnrD; |
1799 | |
1800 | /* load j atom coordinates */ |
1801 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1802 | x+j_coord_offsetC,x+j_coord_offsetD, |
1803 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
1804 | |
1805 | /* Calculate displacement vector */ |
1806 | dx00 = _mm_sub_ps(ix0,jx0); |
1807 | dy00 = _mm_sub_ps(iy0,jy0); |
1808 | dz00 = _mm_sub_ps(iz0,jz0); |
1809 | dx01 = _mm_sub_ps(ix0,jx1); |
1810 | dy01 = _mm_sub_ps(iy0,jy1); |
1811 | dz01 = _mm_sub_ps(iz0,jz1); |
1812 | dx02 = _mm_sub_ps(ix0,jx2); |
1813 | dy02 = _mm_sub_ps(iy0,jy2); |
1814 | dz02 = _mm_sub_ps(iz0,jz2); |
1815 | dx10 = _mm_sub_ps(ix1,jx0); |
1816 | dy10 = _mm_sub_ps(iy1,jy0); |
1817 | dz10 = _mm_sub_ps(iz1,jz0); |
1818 | dx11 = _mm_sub_ps(ix1,jx1); |
1819 | dy11 = _mm_sub_ps(iy1,jy1); |
1820 | dz11 = _mm_sub_ps(iz1,jz1); |
1821 | dx12 = _mm_sub_ps(ix1,jx2); |
1822 | dy12 = _mm_sub_ps(iy1,jy2); |
1823 | dz12 = _mm_sub_ps(iz1,jz2); |
1824 | dx20 = _mm_sub_ps(ix2,jx0); |
1825 | dy20 = _mm_sub_ps(iy2,jy0); |
1826 | dz20 = _mm_sub_ps(iz2,jz0); |
1827 | dx21 = _mm_sub_ps(ix2,jx1); |
1828 | dy21 = _mm_sub_ps(iy2,jy1); |
1829 | dz21 = _mm_sub_ps(iz2,jz1); |
1830 | dx22 = _mm_sub_ps(ix2,jx2); |
1831 | dy22 = _mm_sub_ps(iy2,jy2); |
1832 | dz22 = _mm_sub_ps(iz2,jz2); |
1833 | |
1834 | /* Calculate squared distance and things based on it */ |
1835 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1836 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
1837 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
1838 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1839 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1840 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1841 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1842 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1843 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1844 | |
1845 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1846 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
1847 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
1848 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1849 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1850 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1851 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1852 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1853 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1854 | |
1855 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1856 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
1857 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
1858 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1859 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1860 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1861 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1862 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1863 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1864 | |
1865 | fjx0 = _mm_setzero_ps(); |
1866 | fjy0 = _mm_setzero_ps(); |
1867 | fjz0 = _mm_setzero_ps(); |
1868 | fjx1 = _mm_setzero_ps(); |
1869 | fjy1 = _mm_setzero_ps(); |
1870 | fjz1 = _mm_setzero_ps(); |
1871 | fjx2 = _mm_setzero_ps(); |
1872 | fjy2 = _mm_setzero_ps(); |
1873 | fjz2 = _mm_setzero_ps(); |
1874 | |
1875 | /************************** |
1876 | * CALCULATE INTERACTIONS * |
1877 | **************************/ |
1878 | |
1879 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1880 | { |
1881 | |
1882 | r00 = _mm_mul_ps(rsq00,rinv00); |
1883 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1884 | |
1885 | /* REACTION-FIELD ELECTROSTATICS */ |
1886 | felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2)); |
1887 | |
1888 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1889 | |
1890 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1891 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
1892 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
1893 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
1894 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
1895 | |
1896 | d = _mm_sub_ps(r00,rswitch); |
1897 | d = _mm_max_ps(d,_mm_setzero_ps()); |
1898 | d2 = _mm_mul_ps(d,d); |
1899 | sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5))))))); |
1900 | |
1901 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
1902 | |
1903 | /* Evaluate switch function */ |
1904 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1905 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
1906 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1907 | |
1908 | fscal = _mm_add_ps(felec,fvdw); |
1909 | |
1910 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1911 | |
1912 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1913 | |
1914 | /* Calculate temporary vectorial force */ |
1915 | tx = _mm_mul_ps(fscal,dx00); |
1916 | ty = _mm_mul_ps(fscal,dy00); |
1917 | tz = _mm_mul_ps(fscal,dz00); |
1918 | |
1919 | /* Update vectorial force */ |
1920 | fix0 = _mm_add_ps(fix0,tx); |
1921 | fiy0 = _mm_add_ps(fiy0,ty); |
1922 | fiz0 = _mm_add_ps(fiz0,tz); |
1923 | |
1924 | fjx0 = _mm_add_ps(fjx0,tx); |
1925 | fjy0 = _mm_add_ps(fjy0,ty); |
1926 | fjz0 = _mm_add_ps(fjz0,tz); |
1927 | |
1928 | } |
1929 | |
1930 | /************************** |
1931 | * CALCULATE INTERACTIONS * |
1932 | **************************/ |
1933 | |
1934 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
1935 | { |
1936 | |
1937 | /* REACTION-FIELD ELECTROSTATICS */ |
1938 | felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2)); |
1939 | |
1940 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
1941 | |
1942 | fscal = felec; |
1943 | |
1944 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1945 | |
1946 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1947 | |
1948 | /* Calculate temporary vectorial force */ |
1949 | tx = _mm_mul_ps(fscal,dx01); |
1950 | ty = _mm_mul_ps(fscal,dy01); |
1951 | tz = _mm_mul_ps(fscal,dz01); |
1952 | |
1953 | /* Update vectorial force */ |
1954 | fix0 = _mm_add_ps(fix0,tx); |
1955 | fiy0 = _mm_add_ps(fiy0,ty); |
1956 | fiz0 = _mm_add_ps(fiz0,tz); |
1957 | |
1958 | fjx1 = _mm_add_ps(fjx1,tx); |
1959 | fjy1 = _mm_add_ps(fjy1,ty); |
1960 | fjz1 = _mm_add_ps(fjz1,tz); |
1961 | |
1962 | } |
1963 | |
1964 | /************************** |
1965 | * CALCULATE INTERACTIONS * |
1966 | **************************/ |
1967 | |
1968 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
1969 | { |
1970 | |
1971 | /* REACTION-FIELD ELECTROSTATICS */ |
1972 | felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2)); |
1973 | |
1974 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
1975 | |
1976 | fscal = felec; |
1977 | |
1978 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1979 | |
1980 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1981 | |
1982 | /* Calculate temporary vectorial force */ |
1983 | tx = _mm_mul_ps(fscal,dx02); |
1984 | ty = _mm_mul_ps(fscal,dy02); |
1985 | tz = _mm_mul_ps(fscal,dz02); |
1986 | |
1987 | /* Update vectorial force */ |
1988 | fix0 = _mm_add_ps(fix0,tx); |
1989 | fiy0 = _mm_add_ps(fiy0,ty); |
1990 | fiz0 = _mm_add_ps(fiz0,tz); |
1991 | |
1992 | fjx2 = _mm_add_ps(fjx2,tx); |
1993 | fjy2 = _mm_add_ps(fjy2,ty); |
1994 | fjz2 = _mm_add_ps(fjz2,tz); |
1995 | |
1996 | } |
1997 | |
1998 | /************************** |
1999 | * CALCULATE INTERACTIONS * |
2000 | **************************/ |
2001 | |
2002 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
2003 | { |
2004 | |
2005 | /* REACTION-FIELD ELECTROSTATICS */ |
2006 | felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2)); |
2007 | |
2008 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
2009 | |
2010 | fscal = felec; |
2011 | |
2012 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2013 | |
2014 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2015 | |
2016 | /* Calculate temporary vectorial force */ |
2017 | tx = _mm_mul_ps(fscal,dx10); |
2018 | ty = _mm_mul_ps(fscal,dy10); |
2019 | tz = _mm_mul_ps(fscal,dz10); |
2020 | |
2021 | /* Update vectorial force */ |
2022 | fix1 = _mm_add_ps(fix1,tx); |
2023 | fiy1 = _mm_add_ps(fiy1,ty); |
2024 | fiz1 = _mm_add_ps(fiz1,tz); |
2025 | |
2026 | fjx0 = _mm_add_ps(fjx0,tx); |
2027 | fjy0 = _mm_add_ps(fjy0,ty); |
2028 | fjz0 = _mm_add_ps(fjz0,tz); |
2029 | |
2030 | } |
2031 | |
2032 | /************************** |
2033 | * CALCULATE INTERACTIONS * |
2034 | **************************/ |
2035 | |
2036 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
2037 | { |
2038 | |
2039 | /* REACTION-FIELD ELECTROSTATICS */ |
2040 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
2041 | |
2042 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
2043 | |
2044 | fscal = felec; |
2045 | |
2046 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2047 | |
2048 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2049 | |
2050 | /* Calculate temporary vectorial force */ |
2051 | tx = _mm_mul_ps(fscal,dx11); |
2052 | ty = _mm_mul_ps(fscal,dy11); |
2053 | tz = _mm_mul_ps(fscal,dz11); |
2054 | |
2055 | /* Update vectorial force */ |
2056 | fix1 = _mm_add_ps(fix1,tx); |
2057 | fiy1 = _mm_add_ps(fiy1,ty); |
2058 | fiz1 = _mm_add_ps(fiz1,tz); |
2059 | |
2060 | fjx1 = _mm_add_ps(fjx1,tx); |
2061 | fjy1 = _mm_add_ps(fjy1,ty); |
2062 | fjz1 = _mm_add_ps(fjz1,tz); |
2063 | |
2064 | } |
2065 | |
2066 | /************************** |
2067 | * CALCULATE INTERACTIONS * |
2068 | **************************/ |
2069 | |
2070 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
2071 | { |
2072 | |
2073 | /* REACTION-FIELD ELECTROSTATICS */ |
2074 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
2075 | |
2076 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
2077 | |
2078 | fscal = felec; |
2079 | |
2080 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2081 | |
2082 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2083 | |
2084 | /* Calculate temporary vectorial force */ |
2085 | tx = _mm_mul_ps(fscal,dx12); |
2086 | ty = _mm_mul_ps(fscal,dy12); |
2087 | tz = _mm_mul_ps(fscal,dz12); |
2088 | |
2089 | /* Update vectorial force */ |
2090 | fix1 = _mm_add_ps(fix1,tx); |
2091 | fiy1 = _mm_add_ps(fiy1,ty); |
2092 | fiz1 = _mm_add_ps(fiz1,tz); |
2093 | |
2094 | fjx2 = _mm_add_ps(fjx2,tx); |
2095 | fjy2 = _mm_add_ps(fjy2,ty); |
2096 | fjz2 = _mm_add_ps(fjz2,tz); |
2097 | |
2098 | } |
2099 | |
2100 | /************************** |
2101 | * CALCULATE INTERACTIONS * |
2102 | **************************/ |
2103 | |
2104 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
2105 | { |
2106 | |
2107 | /* REACTION-FIELD ELECTROSTATICS */ |
2108 | felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2)); |
2109 | |
2110 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
2111 | |
2112 | fscal = felec; |
2113 | |
2114 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2115 | |
2116 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2117 | |
2118 | /* Calculate temporary vectorial force */ |
2119 | tx = _mm_mul_ps(fscal,dx20); |
2120 | ty = _mm_mul_ps(fscal,dy20); |
2121 | tz = _mm_mul_ps(fscal,dz20); |
2122 | |
2123 | /* Update vectorial force */ |
2124 | fix2 = _mm_add_ps(fix2,tx); |
2125 | fiy2 = _mm_add_ps(fiy2,ty); |
2126 | fiz2 = _mm_add_ps(fiz2,tz); |
2127 | |
2128 | fjx0 = _mm_add_ps(fjx0,tx); |
2129 | fjy0 = _mm_add_ps(fjy0,ty); |
2130 | fjz0 = _mm_add_ps(fjz0,tz); |
2131 | |
2132 | } |
2133 | |
2134 | /************************** |
2135 | * CALCULATE INTERACTIONS * |
2136 | **************************/ |
2137 | |
2138 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
2139 | { |
2140 | |
2141 | /* REACTION-FIELD ELECTROSTATICS */ |
2142 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
2143 | |
2144 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
2145 | |
2146 | fscal = felec; |
2147 | |
2148 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2149 | |
2150 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2151 | |
2152 | /* Calculate temporary vectorial force */ |
2153 | tx = _mm_mul_ps(fscal,dx21); |
2154 | ty = _mm_mul_ps(fscal,dy21); |
2155 | tz = _mm_mul_ps(fscal,dz21); |
2156 | |
2157 | /* Update vectorial force */ |
2158 | fix2 = _mm_add_ps(fix2,tx); |
2159 | fiy2 = _mm_add_ps(fiy2,ty); |
2160 | fiz2 = _mm_add_ps(fiz2,tz); |
2161 | |
2162 | fjx1 = _mm_add_ps(fjx1,tx); |
2163 | fjy1 = _mm_add_ps(fjy1,ty); |
2164 | fjz1 = _mm_add_ps(fjz1,tz); |
2165 | |
2166 | } |
2167 | |
2168 | /************************** |
2169 | * CALCULATE INTERACTIONS * |
2170 | **************************/ |
2171 | |
2172 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2173 | { |
2174 | |
2175 | /* REACTION-FIELD ELECTROSTATICS */ |
2176 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
2177 | |
2178 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2179 | |
2180 | fscal = felec; |
2181 | |
2182 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2183 | |
2184 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2185 | |
2186 | /* Calculate temporary vectorial force */ |
2187 | tx = _mm_mul_ps(fscal,dx22); |
2188 | ty = _mm_mul_ps(fscal,dy22); |
2189 | tz = _mm_mul_ps(fscal,dz22); |
2190 | |
2191 | /* Update vectorial force */ |
2192 | fix2 = _mm_add_ps(fix2,tx); |
2193 | fiy2 = _mm_add_ps(fiy2,ty); |
2194 | fiz2 = _mm_add_ps(fiz2,tz); |
2195 | |
2196 | fjx2 = _mm_add_ps(fjx2,tx); |
2197 | fjy2 = _mm_add_ps(fjy2,ty); |
2198 | fjz2 = _mm_add_ps(fjz2,tz); |
2199 | |
2200 | } |
2201 | |
2202 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2203 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2204 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2205 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2206 | |
2207 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2208 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
2209 | |
2210 | /* Inner loop uses 302 flops */ |
2211 | } |
2212 | |
2213 | /* End of innermost loop */ |
2214 | |
2215 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
2216 | f+i_coord_offset,fshift+i_shift_offset); |
2217 | |
2218 | /* Increment number of inner iterations */ |
2219 | inneriter += j_index_end - j_index_start; |
2220 | |
2221 | /* Outer loop uses 18 flops */ |
2222 | } |
2223 | |
2224 | /* Increment number of outer iterations */ |
2225 | outeriter += nri; |
2226 | |
2227 | /* Update outer/inner flops */ |
2228 | |
2229 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*302)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*18 + inneriter *302; |
2230 | } |