File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwLJEw_GeomW4P1_sse4_1_single.c |
Location: | line 820, column 22 |
Description: | Value stored to 'one_twelfth' during its initialization is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
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13 | * |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
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32 | * To help us fund GROMACS development, we humbly ask that you cite |
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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_ElecEw_VdwLJEw_GeomW4P1_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LJEwald |
56 | * Geometry: Water4-Particle |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_sse4_1_single |
61 | (t_nblist * gmx_restrict nlist, |
62 | rvec * gmx_restrict xx, |
63 | rvec * gmx_restrict ff, |
64 | t_forcerec * gmx_restrict fr, |
65 | t_mdatoms * gmx_restrict mdatoms, |
66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
67 | t_nrnb * gmx_restrict nrnb) |
68 | { |
69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
70 | * just 0 for non-waters. |
71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
73 | */ |
74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
76 | int jnrA,jnrB,jnrC,jnrD; |
77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
80 | real rcutoff_scalar; |
81 | real *shiftvec,*fshift,*x,*f; |
82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
83 | real scratch[4*DIM3]; |
84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
85 | int vdwioffset0; |
86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
87 | int vdwioffset1; |
88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
89 | int vdwioffset2; |
90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
91 | int vdwioffset3; |
92 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
93 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
94 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
95 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
96 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
97 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
98 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
99 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
100 | real *charge; |
101 | int nvdwtype; |
102 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
103 | int *vdwtype; |
104 | real *vdwparam; |
105 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
106 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
107 | __m128 c6grid_00; |
108 | __m128 c6grid_10; |
109 | __m128 c6grid_20; |
110 | __m128 c6grid_30; |
111 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
112 | real *vdwgridparam; |
113 | __m128 one_half = _mm_set1_ps(0.5); |
114 | __m128 minus_one = _mm_set1_ps(-1.0); |
115 | __m128i ewitab; |
116 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
117 | real *ewtab; |
118 | __m128 dummy_mask,cutoff_mask; |
119 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
120 | __m128 one = _mm_set1_ps(1.0); |
121 | __m128 two = _mm_set1_ps(2.0); |
122 | x = xx[0]; |
123 | f = ff[0]; |
124 | |
125 | nri = nlist->nri; |
126 | iinr = nlist->iinr; |
127 | jindex = nlist->jindex; |
128 | jjnr = nlist->jjnr; |
129 | shiftidx = nlist->shift; |
130 | gid = nlist->gid; |
131 | shiftvec = fr->shift_vec[0]; |
132 | fshift = fr->fshift[0]; |
133 | facel = _mm_set1_ps(fr->epsfac); |
134 | charge = mdatoms->chargeA; |
135 | nvdwtype = fr->ntype; |
136 | vdwparam = fr->nbfp; |
137 | vdwtype = mdatoms->typeA; |
138 | vdwgridparam = fr->ljpme_c6grid; |
139 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
140 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
141 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
142 | |
143 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
144 | ewtab = fr->ic->tabq_coul_FDV0; |
145 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
146 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
147 | |
148 | /* Setup water-specific parameters */ |
149 | inr = nlist->iinr[0]; |
150 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
151 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
152 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
153 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
154 | |
155 | /* Avoid stupid compiler warnings */ |
156 | jnrA = jnrB = jnrC = jnrD = 0; |
157 | j_coord_offsetA = 0; |
158 | j_coord_offsetB = 0; |
159 | j_coord_offsetC = 0; |
160 | j_coord_offsetD = 0; |
161 | |
162 | outeriter = 0; |
163 | inneriter = 0; |
164 | |
165 | for(iidx=0;iidx<4*DIM3;iidx++) |
166 | { |
167 | scratch[iidx] = 0.0; |
168 | } |
169 | |
170 | /* Start outer loop over neighborlists */ |
171 | for(iidx=0; iidx<nri; iidx++) |
172 | { |
173 | /* Load shift vector for this list */ |
174 | i_shift_offset = DIM3*shiftidx[iidx]; |
175 | |
176 | /* Load limits for loop over neighbors */ |
177 | j_index_start = jindex[iidx]; |
178 | j_index_end = jindex[iidx+1]; |
179 | |
180 | /* Get outer coordinate index */ |
181 | inr = iinr[iidx]; |
182 | i_coord_offset = DIM3*inr; |
183 | |
184 | /* Load i particle coords and add shift vector */ |
185 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
186 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
187 | |
188 | fix0 = _mm_setzero_ps(); |
189 | fiy0 = _mm_setzero_ps(); |
190 | fiz0 = _mm_setzero_ps(); |
191 | fix1 = _mm_setzero_ps(); |
192 | fiy1 = _mm_setzero_ps(); |
193 | fiz1 = _mm_setzero_ps(); |
194 | fix2 = _mm_setzero_ps(); |
195 | fiy2 = _mm_setzero_ps(); |
196 | fiz2 = _mm_setzero_ps(); |
197 | fix3 = _mm_setzero_ps(); |
198 | fiy3 = _mm_setzero_ps(); |
199 | fiz3 = _mm_setzero_ps(); |
200 | |
201 | /* Reset potential sums */ |
202 | velecsum = _mm_setzero_ps(); |
203 | vvdwsum = _mm_setzero_ps(); |
204 | |
205 | /* Start inner kernel loop */ |
206 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
207 | { |
208 | |
209 | /* Get j neighbor index, and coordinate index */ |
210 | jnrA = jjnr[jidx]; |
211 | jnrB = jjnr[jidx+1]; |
212 | jnrC = jjnr[jidx+2]; |
213 | jnrD = jjnr[jidx+3]; |
214 | j_coord_offsetA = DIM3*jnrA; |
215 | j_coord_offsetB = DIM3*jnrB; |
216 | j_coord_offsetC = DIM3*jnrC; |
217 | j_coord_offsetD = DIM3*jnrD; |
218 | |
219 | /* load j atom coordinates */ |
220 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
221 | x+j_coord_offsetC,x+j_coord_offsetD, |
222 | &jx0,&jy0,&jz0); |
223 | |
224 | /* Calculate displacement vector */ |
225 | dx00 = _mm_sub_ps(ix0,jx0); |
226 | dy00 = _mm_sub_ps(iy0,jy0); |
227 | dz00 = _mm_sub_ps(iz0,jz0); |
228 | dx10 = _mm_sub_ps(ix1,jx0); |
229 | dy10 = _mm_sub_ps(iy1,jy0); |
230 | dz10 = _mm_sub_ps(iz1,jz0); |
231 | dx20 = _mm_sub_ps(ix2,jx0); |
232 | dy20 = _mm_sub_ps(iy2,jy0); |
233 | dz20 = _mm_sub_ps(iz2,jz0); |
234 | dx30 = _mm_sub_ps(ix3,jx0); |
235 | dy30 = _mm_sub_ps(iy3,jy0); |
236 | dz30 = _mm_sub_ps(iz3,jz0); |
237 | |
238 | /* Calculate squared distance and things based on it */ |
239 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
240 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
241 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
242 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
243 | |
244 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
245 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
246 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
247 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
248 | |
249 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
250 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
251 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
252 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
253 | |
254 | /* Load parameters for j particles */ |
255 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
256 | charge+jnrC+0,charge+jnrD+0); |
257 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
258 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
259 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
260 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
261 | |
262 | fjx0 = _mm_setzero_ps(); |
263 | fjy0 = _mm_setzero_ps(); |
264 | fjz0 = _mm_setzero_ps(); |
265 | |
266 | /************************** |
267 | * CALCULATE INTERACTIONS * |
268 | **************************/ |
269 | |
270 | r00 = _mm_mul_ps(rsq00,rinv00); |
271 | |
272 | /* Compute parameters for interactions between i and j atoms */ |
273 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
274 | vdwparam+vdwioffset0+vdwjidx0B, |
275 | vdwparam+vdwioffset0+vdwjidx0C, |
276 | vdwparam+vdwioffset0+vdwjidx0D, |
277 | &c6_00,&c12_00); |
278 | |
279 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
280 | vdwgridparam+vdwioffset0+vdwjidx0B, |
281 | vdwgridparam+vdwioffset0+vdwjidx0C, |
282 | vdwgridparam+vdwioffset0+vdwjidx0D); |
283 | |
284 | /* Analytical LJ-PME */ |
285 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
286 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
287 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
288 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
289 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
290 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
291 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
292 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
293 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
294 | vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth)); |
295 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
296 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00); |
297 | |
298 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
299 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
300 | |
301 | fscal = fvdw; |
302 | |
303 | /* Calculate temporary vectorial force */ |
304 | tx = _mm_mul_ps(fscal,dx00); |
305 | ty = _mm_mul_ps(fscal,dy00); |
306 | tz = _mm_mul_ps(fscal,dz00); |
307 | |
308 | /* Update vectorial force */ |
309 | fix0 = _mm_add_ps(fix0,tx); |
310 | fiy0 = _mm_add_ps(fiy0,ty); |
311 | fiz0 = _mm_add_ps(fiz0,tz); |
312 | |
313 | fjx0 = _mm_add_ps(fjx0,tx); |
314 | fjy0 = _mm_add_ps(fjy0,ty); |
315 | fjz0 = _mm_add_ps(fjz0,tz); |
316 | |
317 | /************************** |
318 | * CALCULATE INTERACTIONS * |
319 | **************************/ |
320 | |
321 | r10 = _mm_mul_ps(rsq10,rinv10); |
322 | |
323 | /* Compute parameters for interactions between i and j atoms */ |
324 | qq10 = _mm_mul_ps(iq1,jq0); |
325 | |
326 | /* EWALD ELECTROSTATICS */ |
327 | |
328 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
329 | ewrt = _mm_mul_ps(r10,ewtabscale); |
330 | ewitab = _mm_cvttps_epi32(ewrt); |
331 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
332 | ewitab = _mm_slli_epi32(ewitab,2); |
333 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
334 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
335 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
336 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
337 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
338 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
339 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
340 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
341 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
342 | |
343 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
344 | velecsum = _mm_add_ps(velecsum,velec); |
345 | |
346 | fscal = felec; |
347 | |
348 | /* Calculate temporary vectorial force */ |
349 | tx = _mm_mul_ps(fscal,dx10); |
350 | ty = _mm_mul_ps(fscal,dy10); |
351 | tz = _mm_mul_ps(fscal,dz10); |
352 | |
353 | /* Update vectorial force */ |
354 | fix1 = _mm_add_ps(fix1,tx); |
355 | fiy1 = _mm_add_ps(fiy1,ty); |
356 | fiz1 = _mm_add_ps(fiz1,tz); |
357 | |
358 | fjx0 = _mm_add_ps(fjx0,tx); |
359 | fjy0 = _mm_add_ps(fjy0,ty); |
360 | fjz0 = _mm_add_ps(fjz0,tz); |
361 | |
362 | /************************** |
363 | * CALCULATE INTERACTIONS * |
364 | **************************/ |
365 | |
366 | r20 = _mm_mul_ps(rsq20,rinv20); |
367 | |
368 | /* Compute parameters for interactions between i and j atoms */ |
369 | qq20 = _mm_mul_ps(iq2,jq0); |
370 | |
371 | /* EWALD ELECTROSTATICS */ |
372 | |
373 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
374 | ewrt = _mm_mul_ps(r20,ewtabscale); |
375 | ewitab = _mm_cvttps_epi32(ewrt); |
376 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
377 | ewitab = _mm_slli_epi32(ewitab,2); |
378 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
379 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
380 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
381 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
382 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
383 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
384 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
385 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
386 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
387 | |
388 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
389 | velecsum = _mm_add_ps(velecsum,velec); |
390 | |
391 | fscal = felec; |
392 | |
393 | /* Calculate temporary vectorial force */ |
394 | tx = _mm_mul_ps(fscal,dx20); |
395 | ty = _mm_mul_ps(fscal,dy20); |
396 | tz = _mm_mul_ps(fscal,dz20); |
397 | |
398 | /* Update vectorial force */ |
399 | fix2 = _mm_add_ps(fix2,tx); |
400 | fiy2 = _mm_add_ps(fiy2,ty); |
401 | fiz2 = _mm_add_ps(fiz2,tz); |
402 | |
403 | fjx0 = _mm_add_ps(fjx0,tx); |
404 | fjy0 = _mm_add_ps(fjy0,ty); |
405 | fjz0 = _mm_add_ps(fjz0,tz); |
406 | |
407 | /************************** |
408 | * CALCULATE INTERACTIONS * |
409 | **************************/ |
410 | |
411 | r30 = _mm_mul_ps(rsq30,rinv30); |
412 | |
413 | /* Compute parameters for interactions between i and j atoms */ |
414 | qq30 = _mm_mul_ps(iq3,jq0); |
415 | |
416 | /* EWALD ELECTROSTATICS */ |
417 | |
418 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
419 | ewrt = _mm_mul_ps(r30,ewtabscale); |
420 | ewitab = _mm_cvttps_epi32(ewrt); |
421 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
422 | ewitab = _mm_slli_epi32(ewitab,2); |
423 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
424 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
425 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
426 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
427 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
428 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
429 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
430 | velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec)); |
431 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
432 | |
433 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
434 | velecsum = _mm_add_ps(velecsum,velec); |
435 | |
436 | fscal = felec; |
437 | |
438 | /* Calculate temporary vectorial force */ |
439 | tx = _mm_mul_ps(fscal,dx30); |
440 | ty = _mm_mul_ps(fscal,dy30); |
441 | tz = _mm_mul_ps(fscal,dz30); |
442 | |
443 | /* Update vectorial force */ |
444 | fix3 = _mm_add_ps(fix3,tx); |
445 | fiy3 = _mm_add_ps(fiy3,ty); |
446 | fiz3 = _mm_add_ps(fiz3,tz); |
447 | |
448 | fjx0 = _mm_add_ps(fjx0,tx); |
449 | fjy0 = _mm_add_ps(fjy0,ty); |
450 | fjz0 = _mm_add_ps(fjz0,tz); |
451 | |
452 | fjptrA = f+j_coord_offsetA; |
453 | fjptrB = f+j_coord_offsetB; |
454 | fjptrC = f+j_coord_offsetC; |
455 | fjptrD = f+j_coord_offsetD; |
456 | |
457 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
458 | |
459 | /* Inner loop uses 174 flops */ |
460 | } |
461 | |
462 | if(jidx<j_index_end) |
463 | { |
464 | |
465 | /* Get j neighbor index, and coordinate index */ |
466 | jnrlistA = jjnr[jidx]; |
467 | jnrlistB = jjnr[jidx+1]; |
468 | jnrlistC = jjnr[jidx+2]; |
469 | jnrlistD = jjnr[jidx+3]; |
470 | /* Sign of each element will be negative for non-real atoms. |
471 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
472 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
473 | */ |
474 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
475 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
476 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
477 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
478 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
479 | j_coord_offsetA = DIM3*jnrA; |
480 | j_coord_offsetB = DIM3*jnrB; |
481 | j_coord_offsetC = DIM3*jnrC; |
482 | j_coord_offsetD = DIM3*jnrD; |
483 | |
484 | /* load j atom coordinates */ |
485 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
486 | x+j_coord_offsetC,x+j_coord_offsetD, |
487 | &jx0,&jy0,&jz0); |
488 | |
489 | /* Calculate displacement vector */ |
490 | dx00 = _mm_sub_ps(ix0,jx0); |
491 | dy00 = _mm_sub_ps(iy0,jy0); |
492 | dz00 = _mm_sub_ps(iz0,jz0); |
493 | dx10 = _mm_sub_ps(ix1,jx0); |
494 | dy10 = _mm_sub_ps(iy1,jy0); |
495 | dz10 = _mm_sub_ps(iz1,jz0); |
496 | dx20 = _mm_sub_ps(ix2,jx0); |
497 | dy20 = _mm_sub_ps(iy2,jy0); |
498 | dz20 = _mm_sub_ps(iz2,jz0); |
499 | dx30 = _mm_sub_ps(ix3,jx0); |
500 | dy30 = _mm_sub_ps(iy3,jy0); |
501 | dz30 = _mm_sub_ps(iz3,jz0); |
502 | |
503 | /* Calculate squared distance and things based on it */ |
504 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
505 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
506 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
507 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
508 | |
509 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
510 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
511 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
512 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
513 | |
514 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
515 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
516 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
517 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
518 | |
519 | /* Load parameters for j particles */ |
520 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
521 | charge+jnrC+0,charge+jnrD+0); |
522 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
523 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
524 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
525 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
526 | |
527 | fjx0 = _mm_setzero_ps(); |
528 | fjy0 = _mm_setzero_ps(); |
529 | fjz0 = _mm_setzero_ps(); |
530 | |
531 | /************************** |
532 | * CALCULATE INTERACTIONS * |
533 | **************************/ |
534 | |
535 | r00 = _mm_mul_ps(rsq00,rinv00); |
536 | r00 = _mm_andnot_ps(dummy_mask,r00); |
537 | |
538 | /* Compute parameters for interactions between i and j atoms */ |
539 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
540 | vdwparam+vdwioffset0+vdwjidx0B, |
541 | vdwparam+vdwioffset0+vdwjidx0C, |
542 | vdwparam+vdwioffset0+vdwjidx0D, |
543 | &c6_00,&c12_00); |
544 | |
545 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
546 | vdwgridparam+vdwioffset0+vdwjidx0B, |
547 | vdwgridparam+vdwioffset0+vdwjidx0C, |
548 | vdwgridparam+vdwioffset0+vdwjidx0D); |
549 | |
550 | /* Analytical LJ-PME */ |
551 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
552 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
553 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
554 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
555 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
556 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
557 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
558 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
559 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
560 | vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth)); |
561 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
562 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00); |
563 | |
564 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
565 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
566 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
567 | |
568 | fscal = fvdw; |
569 | |
570 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
571 | |
572 | /* Calculate temporary vectorial force */ |
573 | tx = _mm_mul_ps(fscal,dx00); |
574 | ty = _mm_mul_ps(fscal,dy00); |
575 | tz = _mm_mul_ps(fscal,dz00); |
576 | |
577 | /* Update vectorial force */ |
578 | fix0 = _mm_add_ps(fix0,tx); |
579 | fiy0 = _mm_add_ps(fiy0,ty); |
580 | fiz0 = _mm_add_ps(fiz0,tz); |
581 | |
582 | fjx0 = _mm_add_ps(fjx0,tx); |
583 | fjy0 = _mm_add_ps(fjy0,ty); |
584 | fjz0 = _mm_add_ps(fjz0,tz); |
585 | |
586 | /************************** |
587 | * CALCULATE INTERACTIONS * |
588 | **************************/ |
589 | |
590 | r10 = _mm_mul_ps(rsq10,rinv10); |
591 | r10 = _mm_andnot_ps(dummy_mask,r10); |
592 | |
593 | /* Compute parameters for interactions between i and j atoms */ |
594 | qq10 = _mm_mul_ps(iq1,jq0); |
595 | |
596 | /* EWALD ELECTROSTATICS */ |
597 | |
598 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
599 | ewrt = _mm_mul_ps(r10,ewtabscale); |
600 | ewitab = _mm_cvttps_epi32(ewrt); |
601 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
602 | ewitab = _mm_slli_epi32(ewitab,2); |
603 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
604 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
605 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
606 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
607 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
608 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
609 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
610 | velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec)); |
611 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
612 | |
613 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
614 | velec = _mm_andnot_ps(dummy_mask,velec); |
615 | velecsum = _mm_add_ps(velecsum,velec); |
616 | |
617 | fscal = felec; |
618 | |
619 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
620 | |
621 | /* Calculate temporary vectorial force */ |
622 | tx = _mm_mul_ps(fscal,dx10); |
623 | ty = _mm_mul_ps(fscal,dy10); |
624 | tz = _mm_mul_ps(fscal,dz10); |
625 | |
626 | /* Update vectorial force */ |
627 | fix1 = _mm_add_ps(fix1,tx); |
628 | fiy1 = _mm_add_ps(fiy1,ty); |
629 | fiz1 = _mm_add_ps(fiz1,tz); |
630 | |
631 | fjx0 = _mm_add_ps(fjx0,tx); |
632 | fjy0 = _mm_add_ps(fjy0,ty); |
633 | fjz0 = _mm_add_ps(fjz0,tz); |
634 | |
635 | /************************** |
636 | * CALCULATE INTERACTIONS * |
637 | **************************/ |
638 | |
639 | r20 = _mm_mul_ps(rsq20,rinv20); |
640 | r20 = _mm_andnot_ps(dummy_mask,r20); |
641 | |
642 | /* Compute parameters for interactions between i and j atoms */ |
643 | qq20 = _mm_mul_ps(iq2,jq0); |
644 | |
645 | /* EWALD ELECTROSTATICS */ |
646 | |
647 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
648 | ewrt = _mm_mul_ps(r20,ewtabscale); |
649 | ewitab = _mm_cvttps_epi32(ewrt); |
650 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
651 | ewitab = _mm_slli_epi32(ewitab,2); |
652 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
653 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
654 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
655 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
656 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
657 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
658 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
659 | velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec)); |
660 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
661 | |
662 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
663 | velec = _mm_andnot_ps(dummy_mask,velec); |
664 | velecsum = _mm_add_ps(velecsum,velec); |
665 | |
666 | fscal = felec; |
667 | |
668 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
669 | |
670 | /* Calculate temporary vectorial force */ |
671 | tx = _mm_mul_ps(fscal,dx20); |
672 | ty = _mm_mul_ps(fscal,dy20); |
673 | tz = _mm_mul_ps(fscal,dz20); |
674 | |
675 | /* Update vectorial force */ |
676 | fix2 = _mm_add_ps(fix2,tx); |
677 | fiy2 = _mm_add_ps(fiy2,ty); |
678 | fiz2 = _mm_add_ps(fiz2,tz); |
679 | |
680 | fjx0 = _mm_add_ps(fjx0,tx); |
681 | fjy0 = _mm_add_ps(fjy0,ty); |
682 | fjz0 = _mm_add_ps(fjz0,tz); |
683 | |
684 | /************************** |
685 | * CALCULATE INTERACTIONS * |
686 | **************************/ |
687 | |
688 | r30 = _mm_mul_ps(rsq30,rinv30); |
689 | r30 = _mm_andnot_ps(dummy_mask,r30); |
690 | |
691 | /* Compute parameters for interactions between i and j atoms */ |
692 | qq30 = _mm_mul_ps(iq3,jq0); |
693 | |
694 | /* EWALD ELECTROSTATICS */ |
695 | |
696 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
697 | ewrt = _mm_mul_ps(r30,ewtabscale); |
698 | ewitab = _mm_cvttps_epi32(ewrt); |
699 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
700 | ewitab = _mm_slli_epi32(ewitab,2); |
701 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
702 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
703 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
704 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
705 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
706 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
707 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
708 | velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec)); |
709 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
710 | |
711 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
712 | velec = _mm_andnot_ps(dummy_mask,velec); |
713 | velecsum = _mm_add_ps(velecsum,velec); |
714 | |
715 | fscal = felec; |
716 | |
717 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
718 | |
719 | /* Calculate temporary vectorial force */ |
720 | tx = _mm_mul_ps(fscal,dx30); |
721 | ty = _mm_mul_ps(fscal,dy30); |
722 | tz = _mm_mul_ps(fscal,dz30); |
723 | |
724 | /* Update vectorial force */ |
725 | fix3 = _mm_add_ps(fix3,tx); |
726 | fiy3 = _mm_add_ps(fiy3,ty); |
727 | fiz3 = _mm_add_ps(fiz3,tz); |
728 | |
729 | fjx0 = _mm_add_ps(fjx0,tx); |
730 | fjy0 = _mm_add_ps(fjy0,ty); |
731 | fjz0 = _mm_add_ps(fjz0,tz); |
732 | |
733 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
734 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
735 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
736 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
737 | |
738 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
739 | |
740 | /* Inner loop uses 178 flops */ |
741 | } |
742 | |
743 | /* End of innermost loop */ |
744 | |
745 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
746 | f+i_coord_offset,fshift+i_shift_offset); |
747 | |
748 | ggid = gid[iidx]; |
749 | /* Update potential energies */ |
750 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
751 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
752 | |
753 | /* Increment number of inner iterations */ |
754 | inneriter += j_index_end - j_index_start; |
755 | |
756 | /* Outer loop uses 26 flops */ |
757 | } |
758 | |
759 | /* Increment number of outer iterations */ |
760 | outeriter += nri; |
761 | |
762 | /* Update outer/inner flops */ |
763 | |
764 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*178)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*26 + inneriter *178; |
765 | } |
766 | /* |
767 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sse4_1_single |
768 | * Electrostatics interaction: Ewald |
769 | * VdW interaction: LJEwald |
770 | * Geometry: Water4-Particle |
771 | * Calculate force/pot: Force |
772 | */ |
773 | void |
774 | nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sse4_1_single |
775 | (t_nblist * gmx_restrict nlist, |
776 | rvec * gmx_restrict xx, |
777 | rvec * gmx_restrict ff, |
778 | t_forcerec * gmx_restrict fr, |
779 | t_mdatoms * gmx_restrict mdatoms, |
780 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
781 | t_nrnb * gmx_restrict nrnb) |
782 | { |
783 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
784 | * just 0 for non-waters. |
785 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
786 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
787 | */ |
788 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
789 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
790 | int jnrA,jnrB,jnrC,jnrD; |
791 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
792 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
793 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
794 | real rcutoff_scalar; |
795 | real *shiftvec,*fshift,*x,*f; |
796 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
797 | real scratch[4*DIM3]; |
798 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
799 | int vdwioffset0; |
800 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
801 | int vdwioffset1; |
802 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
803 | int vdwioffset2; |
804 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
805 | int vdwioffset3; |
806 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
807 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
808 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
809 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
810 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
811 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
812 | __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30; |
813 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
814 | real *charge; |
815 | int nvdwtype; |
816 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
817 | int *vdwtype; |
818 | real *vdwparam; |
819 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
820 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
Value stored to 'one_twelfth' during its initialization is never read | |
821 | __m128 c6grid_00; |
822 | __m128 c6grid_10; |
823 | __m128 c6grid_20; |
824 | __m128 c6grid_30; |
825 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
826 | real *vdwgridparam; |
827 | __m128 one_half = _mm_set1_ps(0.5); |
828 | __m128 minus_one = _mm_set1_ps(-1.0); |
829 | __m128i ewitab; |
830 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
831 | real *ewtab; |
832 | __m128 dummy_mask,cutoff_mask; |
833 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
834 | __m128 one = _mm_set1_ps(1.0); |
835 | __m128 two = _mm_set1_ps(2.0); |
836 | x = xx[0]; |
837 | f = ff[0]; |
838 | |
839 | nri = nlist->nri; |
840 | iinr = nlist->iinr; |
841 | jindex = nlist->jindex; |
842 | jjnr = nlist->jjnr; |
843 | shiftidx = nlist->shift; |
844 | gid = nlist->gid; |
845 | shiftvec = fr->shift_vec[0]; |
846 | fshift = fr->fshift[0]; |
847 | facel = _mm_set1_ps(fr->epsfac); |
848 | charge = mdatoms->chargeA; |
849 | nvdwtype = fr->ntype; |
850 | vdwparam = fr->nbfp; |
851 | vdwtype = mdatoms->typeA; |
852 | vdwgridparam = fr->ljpme_c6grid; |
853 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
854 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
855 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
856 | |
857 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
858 | ewtab = fr->ic->tabq_coul_F; |
859 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
860 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
861 | |
862 | /* Setup water-specific parameters */ |
863 | inr = nlist->iinr[0]; |
864 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
865 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
866 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
867 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
868 | |
869 | /* Avoid stupid compiler warnings */ |
870 | jnrA = jnrB = jnrC = jnrD = 0; |
871 | j_coord_offsetA = 0; |
872 | j_coord_offsetB = 0; |
873 | j_coord_offsetC = 0; |
874 | j_coord_offsetD = 0; |
875 | |
876 | outeriter = 0; |
877 | inneriter = 0; |
878 | |
879 | for(iidx=0;iidx<4*DIM3;iidx++) |
880 | { |
881 | scratch[iidx] = 0.0; |
882 | } |
883 | |
884 | /* Start outer loop over neighborlists */ |
885 | for(iidx=0; iidx<nri; iidx++) |
886 | { |
887 | /* Load shift vector for this list */ |
888 | i_shift_offset = DIM3*shiftidx[iidx]; |
889 | |
890 | /* Load limits for loop over neighbors */ |
891 | j_index_start = jindex[iidx]; |
892 | j_index_end = jindex[iidx+1]; |
893 | |
894 | /* Get outer coordinate index */ |
895 | inr = iinr[iidx]; |
896 | i_coord_offset = DIM3*inr; |
897 | |
898 | /* Load i particle coords and add shift vector */ |
899 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
900 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
901 | |
902 | fix0 = _mm_setzero_ps(); |
903 | fiy0 = _mm_setzero_ps(); |
904 | fiz0 = _mm_setzero_ps(); |
905 | fix1 = _mm_setzero_ps(); |
906 | fiy1 = _mm_setzero_ps(); |
907 | fiz1 = _mm_setzero_ps(); |
908 | fix2 = _mm_setzero_ps(); |
909 | fiy2 = _mm_setzero_ps(); |
910 | fiz2 = _mm_setzero_ps(); |
911 | fix3 = _mm_setzero_ps(); |
912 | fiy3 = _mm_setzero_ps(); |
913 | fiz3 = _mm_setzero_ps(); |
914 | |
915 | /* Start inner kernel loop */ |
916 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
917 | { |
918 | |
919 | /* Get j neighbor index, and coordinate index */ |
920 | jnrA = jjnr[jidx]; |
921 | jnrB = jjnr[jidx+1]; |
922 | jnrC = jjnr[jidx+2]; |
923 | jnrD = jjnr[jidx+3]; |
924 | j_coord_offsetA = DIM3*jnrA; |
925 | j_coord_offsetB = DIM3*jnrB; |
926 | j_coord_offsetC = DIM3*jnrC; |
927 | j_coord_offsetD = DIM3*jnrD; |
928 | |
929 | /* load j atom coordinates */ |
930 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
931 | x+j_coord_offsetC,x+j_coord_offsetD, |
932 | &jx0,&jy0,&jz0); |
933 | |
934 | /* Calculate displacement vector */ |
935 | dx00 = _mm_sub_ps(ix0,jx0); |
936 | dy00 = _mm_sub_ps(iy0,jy0); |
937 | dz00 = _mm_sub_ps(iz0,jz0); |
938 | dx10 = _mm_sub_ps(ix1,jx0); |
939 | dy10 = _mm_sub_ps(iy1,jy0); |
940 | dz10 = _mm_sub_ps(iz1,jz0); |
941 | dx20 = _mm_sub_ps(ix2,jx0); |
942 | dy20 = _mm_sub_ps(iy2,jy0); |
943 | dz20 = _mm_sub_ps(iz2,jz0); |
944 | dx30 = _mm_sub_ps(ix3,jx0); |
945 | dy30 = _mm_sub_ps(iy3,jy0); |
946 | dz30 = _mm_sub_ps(iz3,jz0); |
947 | |
948 | /* Calculate squared distance and things based on it */ |
949 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
950 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
951 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
952 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
953 | |
954 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
955 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
956 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
957 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
958 | |
959 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
960 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
961 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
962 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
963 | |
964 | /* Load parameters for j particles */ |
965 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
966 | charge+jnrC+0,charge+jnrD+0); |
967 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
968 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
969 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
970 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
971 | |
972 | fjx0 = _mm_setzero_ps(); |
973 | fjy0 = _mm_setzero_ps(); |
974 | fjz0 = _mm_setzero_ps(); |
975 | |
976 | /************************** |
977 | * CALCULATE INTERACTIONS * |
978 | **************************/ |
979 | |
980 | r00 = _mm_mul_ps(rsq00,rinv00); |
981 | |
982 | /* Compute parameters for interactions between i and j atoms */ |
983 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
984 | vdwparam+vdwioffset0+vdwjidx0B, |
985 | vdwparam+vdwioffset0+vdwjidx0C, |
986 | vdwparam+vdwioffset0+vdwjidx0D, |
987 | &c6_00,&c12_00); |
988 | |
989 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
990 | vdwgridparam+vdwioffset0+vdwjidx0B, |
991 | vdwgridparam+vdwioffset0+vdwjidx0C, |
992 | vdwgridparam+vdwioffset0+vdwjidx0D); |
993 | |
994 | /* Analytical LJ-PME */ |
995 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
996 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
997 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
998 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
999 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
1000 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
1001 | /* f6A = 6 * C6grid * (1 - poly) */ |
1002 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
1003 | /* f6B = C6grid * exponent * beta^6 */ |
1004 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
1005 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
1006 | fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00); |
1007 | |
1008 | fscal = fvdw; |
1009 | |
1010 | /* Calculate temporary vectorial force */ |
1011 | tx = _mm_mul_ps(fscal,dx00); |
1012 | ty = _mm_mul_ps(fscal,dy00); |
1013 | tz = _mm_mul_ps(fscal,dz00); |
1014 | |
1015 | /* Update vectorial force */ |
1016 | fix0 = _mm_add_ps(fix0,tx); |
1017 | fiy0 = _mm_add_ps(fiy0,ty); |
1018 | fiz0 = _mm_add_ps(fiz0,tz); |
1019 | |
1020 | fjx0 = _mm_add_ps(fjx0,tx); |
1021 | fjy0 = _mm_add_ps(fjy0,ty); |
1022 | fjz0 = _mm_add_ps(fjz0,tz); |
1023 | |
1024 | /************************** |
1025 | * CALCULATE INTERACTIONS * |
1026 | **************************/ |
1027 | |
1028 | r10 = _mm_mul_ps(rsq10,rinv10); |
1029 | |
1030 | /* Compute parameters for interactions between i and j atoms */ |
1031 | qq10 = _mm_mul_ps(iq1,jq0); |
1032 | |
1033 | /* EWALD ELECTROSTATICS */ |
1034 | |
1035 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1036 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1037 | ewitab = _mm_cvttps_epi32(ewrt); |
1038 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1039 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1040 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1041 | &ewtabF,&ewtabFn); |
1042 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1043 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1044 | |
1045 | fscal = felec; |
1046 | |
1047 | /* Calculate temporary vectorial force */ |
1048 | tx = _mm_mul_ps(fscal,dx10); |
1049 | ty = _mm_mul_ps(fscal,dy10); |
1050 | tz = _mm_mul_ps(fscal,dz10); |
1051 | |
1052 | /* Update vectorial force */ |
1053 | fix1 = _mm_add_ps(fix1,tx); |
1054 | fiy1 = _mm_add_ps(fiy1,ty); |
1055 | fiz1 = _mm_add_ps(fiz1,tz); |
1056 | |
1057 | fjx0 = _mm_add_ps(fjx0,tx); |
1058 | fjy0 = _mm_add_ps(fjy0,ty); |
1059 | fjz0 = _mm_add_ps(fjz0,tz); |
1060 | |
1061 | /************************** |
1062 | * CALCULATE INTERACTIONS * |
1063 | **************************/ |
1064 | |
1065 | r20 = _mm_mul_ps(rsq20,rinv20); |
1066 | |
1067 | /* Compute parameters for interactions between i and j atoms */ |
1068 | qq20 = _mm_mul_ps(iq2,jq0); |
1069 | |
1070 | /* EWALD ELECTROSTATICS */ |
1071 | |
1072 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1073 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1074 | ewitab = _mm_cvttps_epi32(ewrt); |
1075 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1076 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1077 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1078 | &ewtabF,&ewtabFn); |
1079 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1080 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1081 | |
1082 | fscal = felec; |
1083 | |
1084 | /* Calculate temporary vectorial force */ |
1085 | tx = _mm_mul_ps(fscal,dx20); |
1086 | ty = _mm_mul_ps(fscal,dy20); |
1087 | tz = _mm_mul_ps(fscal,dz20); |
1088 | |
1089 | /* Update vectorial force */ |
1090 | fix2 = _mm_add_ps(fix2,tx); |
1091 | fiy2 = _mm_add_ps(fiy2,ty); |
1092 | fiz2 = _mm_add_ps(fiz2,tz); |
1093 | |
1094 | fjx0 = _mm_add_ps(fjx0,tx); |
1095 | fjy0 = _mm_add_ps(fjy0,ty); |
1096 | fjz0 = _mm_add_ps(fjz0,tz); |
1097 | |
1098 | /************************** |
1099 | * CALCULATE INTERACTIONS * |
1100 | **************************/ |
1101 | |
1102 | r30 = _mm_mul_ps(rsq30,rinv30); |
1103 | |
1104 | /* Compute parameters for interactions between i and j atoms */ |
1105 | qq30 = _mm_mul_ps(iq3,jq0); |
1106 | |
1107 | /* EWALD ELECTROSTATICS */ |
1108 | |
1109 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1110 | ewrt = _mm_mul_ps(r30,ewtabscale); |
1111 | ewitab = _mm_cvttps_epi32(ewrt); |
1112 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1113 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1114 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1115 | &ewtabF,&ewtabFn); |
1116 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1117 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
1118 | |
1119 | fscal = felec; |
1120 | |
1121 | /* Calculate temporary vectorial force */ |
1122 | tx = _mm_mul_ps(fscal,dx30); |
1123 | ty = _mm_mul_ps(fscal,dy30); |
1124 | tz = _mm_mul_ps(fscal,dz30); |
1125 | |
1126 | /* Update vectorial force */ |
1127 | fix3 = _mm_add_ps(fix3,tx); |
1128 | fiy3 = _mm_add_ps(fiy3,ty); |
1129 | fiz3 = _mm_add_ps(fiz3,tz); |
1130 | |
1131 | fjx0 = _mm_add_ps(fjx0,tx); |
1132 | fjy0 = _mm_add_ps(fjy0,ty); |
1133 | fjz0 = _mm_add_ps(fjz0,tz); |
1134 | |
1135 | fjptrA = f+j_coord_offsetA; |
1136 | fjptrB = f+j_coord_offsetB; |
1137 | fjptrC = f+j_coord_offsetC; |
1138 | fjptrD = f+j_coord_offsetD; |
1139 | |
1140 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1141 | |
1142 | /* Inner loop uses 154 flops */ |
1143 | } |
1144 | |
1145 | if(jidx<j_index_end) |
1146 | { |
1147 | |
1148 | /* Get j neighbor index, and coordinate index */ |
1149 | jnrlistA = jjnr[jidx]; |
1150 | jnrlistB = jjnr[jidx+1]; |
1151 | jnrlistC = jjnr[jidx+2]; |
1152 | jnrlistD = jjnr[jidx+3]; |
1153 | /* Sign of each element will be negative for non-real atoms. |
1154 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1155 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1156 | */ |
1157 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1158 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1159 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1160 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1161 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1162 | j_coord_offsetA = DIM3*jnrA; |
1163 | j_coord_offsetB = DIM3*jnrB; |
1164 | j_coord_offsetC = DIM3*jnrC; |
1165 | j_coord_offsetD = DIM3*jnrD; |
1166 | |
1167 | /* load j atom coordinates */ |
1168 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1169 | x+j_coord_offsetC,x+j_coord_offsetD, |
1170 | &jx0,&jy0,&jz0); |
1171 | |
1172 | /* Calculate displacement vector */ |
1173 | dx00 = _mm_sub_ps(ix0,jx0); |
1174 | dy00 = _mm_sub_ps(iy0,jy0); |
1175 | dz00 = _mm_sub_ps(iz0,jz0); |
1176 | dx10 = _mm_sub_ps(ix1,jx0); |
1177 | dy10 = _mm_sub_ps(iy1,jy0); |
1178 | dz10 = _mm_sub_ps(iz1,jz0); |
1179 | dx20 = _mm_sub_ps(ix2,jx0); |
1180 | dy20 = _mm_sub_ps(iy2,jy0); |
1181 | dz20 = _mm_sub_ps(iz2,jz0); |
1182 | dx30 = _mm_sub_ps(ix3,jx0); |
1183 | dy30 = _mm_sub_ps(iy3,jy0); |
1184 | dz30 = _mm_sub_ps(iz3,jz0); |
1185 | |
1186 | /* Calculate squared distance and things based on it */ |
1187 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1188 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
1189 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
1190 | rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30); |
1191 | |
1192 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
1193 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
1194 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
1195 | rinv30 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq30); |
1196 | |
1197 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
1198 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
1199 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
1200 | rinvsq30 = _mm_mul_ps(rinv30,rinv30); |
1201 | |
1202 | /* Load parameters for j particles */ |
1203 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
1204 | charge+jnrC+0,charge+jnrD+0); |
1205 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
1206 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
1207 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
1208 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
1209 | |
1210 | fjx0 = _mm_setzero_ps(); |
1211 | fjy0 = _mm_setzero_ps(); |
1212 | fjz0 = _mm_setzero_ps(); |
1213 | |
1214 | /************************** |
1215 | * CALCULATE INTERACTIONS * |
1216 | **************************/ |
1217 | |
1218 | r00 = _mm_mul_ps(rsq00,rinv00); |
1219 | r00 = _mm_andnot_ps(dummy_mask,r00); |
1220 | |
1221 | /* Compute parameters for interactions between i and j atoms */ |
1222 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
1223 | vdwparam+vdwioffset0+vdwjidx0B, |
1224 | vdwparam+vdwioffset0+vdwjidx0C, |
1225 | vdwparam+vdwioffset0+vdwjidx0D, |
1226 | &c6_00,&c12_00); |
1227 | |
1228 | c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A, |
1229 | vdwgridparam+vdwioffset0+vdwjidx0B, |
1230 | vdwgridparam+vdwioffset0+vdwjidx0C, |
1231 | vdwgridparam+vdwioffset0+vdwjidx0D); |
1232 | |
1233 | /* Analytical LJ-PME */ |
1234 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1235 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
1236 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
1237 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
1238 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
1239 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
1240 | /* f6A = 6 * C6grid * (1 - poly) */ |
1241 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
1242 | /* f6B = C6grid * exponent * beta^6 */ |
1243 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
1244 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
1245 | fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00); |
1246 | |
1247 | fscal = fvdw; |
1248 | |
1249 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1250 | |
1251 | /* Calculate temporary vectorial force */ |
1252 | tx = _mm_mul_ps(fscal,dx00); |
1253 | ty = _mm_mul_ps(fscal,dy00); |
1254 | tz = _mm_mul_ps(fscal,dz00); |
1255 | |
1256 | /* Update vectorial force */ |
1257 | fix0 = _mm_add_ps(fix0,tx); |
1258 | fiy0 = _mm_add_ps(fiy0,ty); |
1259 | fiz0 = _mm_add_ps(fiz0,tz); |
1260 | |
1261 | fjx0 = _mm_add_ps(fjx0,tx); |
1262 | fjy0 = _mm_add_ps(fjy0,ty); |
1263 | fjz0 = _mm_add_ps(fjz0,tz); |
1264 | |
1265 | /************************** |
1266 | * CALCULATE INTERACTIONS * |
1267 | **************************/ |
1268 | |
1269 | r10 = _mm_mul_ps(rsq10,rinv10); |
1270 | r10 = _mm_andnot_ps(dummy_mask,r10); |
1271 | |
1272 | /* Compute parameters for interactions between i and j atoms */ |
1273 | qq10 = _mm_mul_ps(iq1,jq0); |
1274 | |
1275 | /* EWALD ELECTROSTATICS */ |
1276 | |
1277 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1278 | ewrt = _mm_mul_ps(r10,ewtabscale); |
1279 | ewitab = _mm_cvttps_epi32(ewrt); |
1280 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1281 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1282 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1283 | &ewtabF,&ewtabFn); |
1284 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1285 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
1286 | |
1287 | fscal = felec; |
1288 | |
1289 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1290 | |
1291 | /* Calculate temporary vectorial force */ |
1292 | tx = _mm_mul_ps(fscal,dx10); |
1293 | ty = _mm_mul_ps(fscal,dy10); |
1294 | tz = _mm_mul_ps(fscal,dz10); |
1295 | |
1296 | /* Update vectorial force */ |
1297 | fix1 = _mm_add_ps(fix1,tx); |
1298 | fiy1 = _mm_add_ps(fiy1,ty); |
1299 | fiz1 = _mm_add_ps(fiz1,tz); |
1300 | |
1301 | fjx0 = _mm_add_ps(fjx0,tx); |
1302 | fjy0 = _mm_add_ps(fjy0,ty); |
1303 | fjz0 = _mm_add_ps(fjz0,tz); |
1304 | |
1305 | /************************** |
1306 | * CALCULATE INTERACTIONS * |
1307 | **************************/ |
1308 | |
1309 | r20 = _mm_mul_ps(rsq20,rinv20); |
1310 | r20 = _mm_andnot_ps(dummy_mask,r20); |
1311 | |
1312 | /* Compute parameters for interactions between i and j atoms */ |
1313 | qq20 = _mm_mul_ps(iq2,jq0); |
1314 | |
1315 | /* EWALD ELECTROSTATICS */ |
1316 | |
1317 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1318 | ewrt = _mm_mul_ps(r20,ewtabscale); |
1319 | ewitab = _mm_cvttps_epi32(ewrt); |
1320 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1321 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1322 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1323 | &ewtabF,&ewtabFn); |
1324 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1325 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
1326 | |
1327 | fscal = felec; |
1328 | |
1329 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1330 | |
1331 | /* Calculate temporary vectorial force */ |
1332 | tx = _mm_mul_ps(fscal,dx20); |
1333 | ty = _mm_mul_ps(fscal,dy20); |
1334 | tz = _mm_mul_ps(fscal,dz20); |
1335 | |
1336 | /* Update vectorial force */ |
1337 | fix2 = _mm_add_ps(fix2,tx); |
1338 | fiy2 = _mm_add_ps(fiy2,ty); |
1339 | fiz2 = _mm_add_ps(fiz2,tz); |
1340 | |
1341 | fjx0 = _mm_add_ps(fjx0,tx); |
1342 | fjy0 = _mm_add_ps(fjy0,ty); |
1343 | fjz0 = _mm_add_ps(fjz0,tz); |
1344 | |
1345 | /************************** |
1346 | * CALCULATE INTERACTIONS * |
1347 | **************************/ |
1348 | |
1349 | r30 = _mm_mul_ps(rsq30,rinv30); |
1350 | r30 = _mm_andnot_ps(dummy_mask,r30); |
1351 | |
1352 | /* Compute parameters for interactions between i and j atoms */ |
1353 | qq30 = _mm_mul_ps(iq3,jq0); |
1354 | |
1355 | /* EWALD ELECTROSTATICS */ |
1356 | |
1357 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1358 | ewrt = _mm_mul_ps(r30,ewtabscale); |
1359 | ewitab = _mm_cvttps_epi32(ewrt); |
1360 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1361 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
1362 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
1363 | &ewtabF,&ewtabFn); |
1364 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1365 | felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec)); |
1366 | |
1367 | fscal = felec; |
1368 | |
1369 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1370 | |
1371 | /* Calculate temporary vectorial force */ |
1372 | tx = _mm_mul_ps(fscal,dx30); |
1373 | ty = _mm_mul_ps(fscal,dy30); |
1374 | tz = _mm_mul_ps(fscal,dz30); |
1375 | |
1376 | /* Update vectorial force */ |
1377 | fix3 = _mm_add_ps(fix3,tx); |
1378 | fiy3 = _mm_add_ps(fiy3,ty); |
1379 | fiz3 = _mm_add_ps(fiz3,tz); |
1380 | |
1381 | fjx0 = _mm_add_ps(fjx0,tx); |
1382 | fjy0 = _mm_add_ps(fjy0,ty); |
1383 | fjz0 = _mm_add_ps(fjz0,tz); |
1384 | |
1385 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1386 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1387 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1388 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1389 | |
1390 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0); |
1391 | |
1392 | /* Inner loop uses 158 flops */ |
1393 | } |
1394 | |
1395 | /* End of innermost loop */ |
1396 | |
1397 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1398 | f+i_coord_offset,fshift+i_shift_offset); |
1399 | |
1400 | /* Increment number of inner iterations */ |
1401 | inneriter += j_index_end - j_index_start; |
1402 | |
1403 | /* Outer loop uses 24 flops */ |
1404 | } |
1405 | |
1406 | /* Increment number of outer iterations */ |
1407 | outeriter += nri; |
1408 | |
1409 | /* Update outer/inner flops */ |
1410 | |
1411 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*158)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*24 + inneriter *158; |
1412 | } |