File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwLJ_GeomW4W4_sse4_1_single.c |
Location: | line 143, column 5 |
Description: | Value stored to 'sh_ewald' 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 |
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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_ElecEw_VdwLJ_GeomW4W4_VF_sse4_1_single |
54 | * Electrostatics interaction: Ewald |
55 | * VdW interaction: LennardJones |
56 | * Geometry: Water4-Water4 |
57 | * Calculate force/pot: PotentialAndForce |
58 | */ |
59 | void |
60 | nb_kernel_ElecEw_VdwLJ_GeomW4W4_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 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
96 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
97 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
98 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
99 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
100 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
101 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
102 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
103 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
104 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
105 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
106 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
107 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
108 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
109 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
110 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
111 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
112 | real *charge; |
113 | int nvdwtype; |
114 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
115 | int *vdwtype; |
116 | real *vdwparam; |
117 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
118 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
119 | __m128i ewitab; |
120 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
121 | real *ewtab; |
122 | __m128 dummy_mask,cutoff_mask; |
123 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
124 | __m128 one = _mm_set1_ps(1.0); |
125 | __m128 two = _mm_set1_ps(2.0); |
126 | x = xx[0]; |
127 | f = ff[0]; |
128 | |
129 | nri = nlist->nri; |
130 | iinr = nlist->iinr; |
131 | jindex = nlist->jindex; |
132 | jjnr = nlist->jjnr; |
133 | shiftidx = nlist->shift; |
134 | gid = nlist->gid; |
135 | shiftvec = fr->shift_vec[0]; |
136 | fshift = fr->fshift[0]; |
137 | facel = _mm_set1_ps(fr->epsfac); |
138 | charge = mdatoms->chargeA; |
139 | nvdwtype = fr->ntype; |
140 | vdwparam = fr->nbfp; |
141 | vdwtype = mdatoms->typeA; |
142 | |
143 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
Value stored to 'sh_ewald' is never read | |
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 | jq1 = _mm_set1_ps(charge[inr+1]); |
156 | jq2 = _mm_set1_ps(charge[inr+2]); |
157 | jq3 = _mm_set1_ps(charge[inr+3]); |
158 | vdwjidx0A = 2*vdwtype[inr+0]; |
159 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
160 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
161 | qq11 = _mm_mul_ps(iq1,jq1); |
162 | qq12 = _mm_mul_ps(iq1,jq2); |
163 | qq13 = _mm_mul_ps(iq1,jq3); |
164 | qq21 = _mm_mul_ps(iq2,jq1); |
165 | qq22 = _mm_mul_ps(iq2,jq2); |
166 | qq23 = _mm_mul_ps(iq2,jq3); |
167 | qq31 = _mm_mul_ps(iq3,jq1); |
168 | qq32 = _mm_mul_ps(iq3,jq2); |
169 | qq33 = _mm_mul_ps(iq3,jq3); |
170 | |
171 | /* Avoid stupid compiler warnings */ |
172 | jnrA = jnrB = jnrC = jnrD = 0; |
173 | j_coord_offsetA = 0; |
174 | j_coord_offsetB = 0; |
175 | j_coord_offsetC = 0; |
176 | j_coord_offsetD = 0; |
177 | |
178 | outeriter = 0; |
179 | inneriter = 0; |
180 | |
181 | for(iidx=0;iidx<4*DIM3;iidx++) |
182 | { |
183 | scratch[iidx] = 0.0; |
184 | } |
185 | |
186 | /* Start outer loop over neighborlists */ |
187 | for(iidx=0; iidx<nri; iidx++) |
188 | { |
189 | /* Load shift vector for this list */ |
190 | i_shift_offset = DIM3*shiftidx[iidx]; |
191 | |
192 | /* Load limits for loop over neighbors */ |
193 | j_index_start = jindex[iidx]; |
194 | j_index_end = jindex[iidx+1]; |
195 | |
196 | /* Get outer coordinate index */ |
197 | inr = iinr[iidx]; |
198 | i_coord_offset = DIM3*inr; |
199 | |
200 | /* Load i particle coords and add shift vector */ |
201 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
202 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
203 | |
204 | fix0 = _mm_setzero_ps(); |
205 | fiy0 = _mm_setzero_ps(); |
206 | fiz0 = _mm_setzero_ps(); |
207 | fix1 = _mm_setzero_ps(); |
208 | fiy1 = _mm_setzero_ps(); |
209 | fiz1 = _mm_setzero_ps(); |
210 | fix2 = _mm_setzero_ps(); |
211 | fiy2 = _mm_setzero_ps(); |
212 | fiz2 = _mm_setzero_ps(); |
213 | fix3 = _mm_setzero_ps(); |
214 | fiy3 = _mm_setzero_ps(); |
215 | fiz3 = _mm_setzero_ps(); |
216 | |
217 | /* Reset potential sums */ |
218 | velecsum = _mm_setzero_ps(); |
219 | vvdwsum = _mm_setzero_ps(); |
220 | |
221 | /* Start inner kernel loop */ |
222 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
223 | { |
224 | |
225 | /* Get j neighbor index, and coordinate index */ |
226 | jnrA = jjnr[jidx]; |
227 | jnrB = jjnr[jidx+1]; |
228 | jnrC = jjnr[jidx+2]; |
229 | jnrD = jjnr[jidx+3]; |
230 | j_coord_offsetA = DIM3*jnrA; |
231 | j_coord_offsetB = DIM3*jnrB; |
232 | j_coord_offsetC = DIM3*jnrC; |
233 | j_coord_offsetD = DIM3*jnrD; |
234 | |
235 | /* load j atom coordinates */ |
236 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
237 | x+j_coord_offsetC,x+j_coord_offsetD, |
238 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
239 | &jy2,&jz2,&jx3,&jy3,&jz3); |
240 | |
241 | /* Calculate displacement vector */ |
242 | dx00 = _mm_sub_ps(ix0,jx0); |
243 | dy00 = _mm_sub_ps(iy0,jy0); |
244 | dz00 = _mm_sub_ps(iz0,jz0); |
245 | dx11 = _mm_sub_ps(ix1,jx1); |
246 | dy11 = _mm_sub_ps(iy1,jy1); |
247 | dz11 = _mm_sub_ps(iz1,jz1); |
248 | dx12 = _mm_sub_ps(ix1,jx2); |
249 | dy12 = _mm_sub_ps(iy1,jy2); |
250 | dz12 = _mm_sub_ps(iz1,jz2); |
251 | dx13 = _mm_sub_ps(ix1,jx3); |
252 | dy13 = _mm_sub_ps(iy1,jy3); |
253 | dz13 = _mm_sub_ps(iz1,jz3); |
254 | dx21 = _mm_sub_ps(ix2,jx1); |
255 | dy21 = _mm_sub_ps(iy2,jy1); |
256 | dz21 = _mm_sub_ps(iz2,jz1); |
257 | dx22 = _mm_sub_ps(ix2,jx2); |
258 | dy22 = _mm_sub_ps(iy2,jy2); |
259 | dz22 = _mm_sub_ps(iz2,jz2); |
260 | dx23 = _mm_sub_ps(ix2,jx3); |
261 | dy23 = _mm_sub_ps(iy2,jy3); |
262 | dz23 = _mm_sub_ps(iz2,jz3); |
263 | dx31 = _mm_sub_ps(ix3,jx1); |
264 | dy31 = _mm_sub_ps(iy3,jy1); |
265 | dz31 = _mm_sub_ps(iz3,jz1); |
266 | dx32 = _mm_sub_ps(ix3,jx2); |
267 | dy32 = _mm_sub_ps(iy3,jy2); |
268 | dz32 = _mm_sub_ps(iz3,jz2); |
269 | dx33 = _mm_sub_ps(ix3,jx3); |
270 | dy33 = _mm_sub_ps(iy3,jy3); |
271 | dz33 = _mm_sub_ps(iz3,jz3); |
272 | |
273 | /* Calculate squared distance and things based on it */ |
274 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
275 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
276 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
277 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
278 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
279 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
280 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
281 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
282 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
283 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
284 | |
285 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
286 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
287 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
288 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
289 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
290 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
291 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
292 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
293 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
294 | |
295 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
296 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
297 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
298 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
299 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
300 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
301 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
302 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
303 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
304 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
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 | fjx3 = _mm_setzero_ps(); |
316 | fjy3 = _mm_setzero_ps(); |
317 | fjz3 = _mm_setzero_ps(); |
318 | |
319 | /************************** |
320 | * CALCULATE INTERACTIONS * |
321 | **************************/ |
322 | |
323 | /* LENNARD-JONES DISPERSION/REPULSION */ |
324 | |
325 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
326 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
327 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
328 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
329 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
330 | |
331 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
332 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
333 | |
334 | fscal = fvdw; |
335 | |
336 | /* Calculate temporary vectorial force */ |
337 | tx = _mm_mul_ps(fscal,dx00); |
338 | ty = _mm_mul_ps(fscal,dy00); |
339 | tz = _mm_mul_ps(fscal,dz00); |
340 | |
341 | /* Update vectorial force */ |
342 | fix0 = _mm_add_ps(fix0,tx); |
343 | fiy0 = _mm_add_ps(fiy0,ty); |
344 | fiz0 = _mm_add_ps(fiz0,tz); |
345 | |
346 | fjx0 = _mm_add_ps(fjx0,tx); |
347 | fjy0 = _mm_add_ps(fjy0,ty); |
348 | fjz0 = _mm_add_ps(fjz0,tz); |
349 | |
350 | /************************** |
351 | * CALCULATE INTERACTIONS * |
352 | **************************/ |
353 | |
354 | r11 = _mm_mul_ps(rsq11,rinv11); |
355 | |
356 | /* EWALD ELECTROSTATICS */ |
357 | |
358 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
359 | ewrt = _mm_mul_ps(r11,ewtabscale); |
360 | ewitab = _mm_cvttps_epi32(ewrt); |
361 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
362 | ewitab = _mm_slli_epi32(ewitab,2); |
363 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
364 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
365 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
366 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
367 | _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); |
368 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
369 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
370 | velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec)); |
371 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
372 | |
373 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
374 | velecsum = _mm_add_ps(velecsum,velec); |
375 | |
376 | fscal = felec; |
377 | |
378 | /* Calculate temporary vectorial force */ |
379 | tx = _mm_mul_ps(fscal,dx11); |
380 | ty = _mm_mul_ps(fscal,dy11); |
381 | tz = _mm_mul_ps(fscal,dz11); |
382 | |
383 | /* Update vectorial force */ |
384 | fix1 = _mm_add_ps(fix1,tx); |
385 | fiy1 = _mm_add_ps(fiy1,ty); |
386 | fiz1 = _mm_add_ps(fiz1,tz); |
387 | |
388 | fjx1 = _mm_add_ps(fjx1,tx); |
389 | fjy1 = _mm_add_ps(fjy1,ty); |
390 | fjz1 = _mm_add_ps(fjz1,tz); |
391 | |
392 | /************************** |
393 | * CALCULATE INTERACTIONS * |
394 | **************************/ |
395 | |
396 | r12 = _mm_mul_ps(rsq12,rinv12); |
397 | |
398 | /* EWALD ELECTROSTATICS */ |
399 | |
400 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
401 | ewrt = _mm_mul_ps(r12,ewtabscale); |
402 | ewitab = _mm_cvttps_epi32(ewrt); |
403 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
404 | ewitab = _mm_slli_epi32(ewitab,2); |
405 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
406 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
407 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
408 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
409 | _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); |
410 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
411 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
412 | velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec)); |
413 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
414 | |
415 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
416 | velecsum = _mm_add_ps(velecsum,velec); |
417 | |
418 | fscal = felec; |
419 | |
420 | /* Calculate temporary vectorial force */ |
421 | tx = _mm_mul_ps(fscal,dx12); |
422 | ty = _mm_mul_ps(fscal,dy12); |
423 | tz = _mm_mul_ps(fscal,dz12); |
424 | |
425 | /* Update vectorial force */ |
426 | fix1 = _mm_add_ps(fix1,tx); |
427 | fiy1 = _mm_add_ps(fiy1,ty); |
428 | fiz1 = _mm_add_ps(fiz1,tz); |
429 | |
430 | fjx2 = _mm_add_ps(fjx2,tx); |
431 | fjy2 = _mm_add_ps(fjy2,ty); |
432 | fjz2 = _mm_add_ps(fjz2,tz); |
433 | |
434 | /************************** |
435 | * CALCULATE INTERACTIONS * |
436 | **************************/ |
437 | |
438 | r13 = _mm_mul_ps(rsq13,rinv13); |
439 | |
440 | /* EWALD ELECTROSTATICS */ |
441 | |
442 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
443 | ewrt = _mm_mul_ps(r13,ewtabscale); |
444 | ewitab = _mm_cvttps_epi32(ewrt); |
445 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
446 | ewitab = _mm_slli_epi32(ewitab,2); |
447 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
448 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
449 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
450 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
451 | _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); |
452 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
453 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
454 | velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec)); |
455 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
456 | |
457 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
458 | velecsum = _mm_add_ps(velecsum,velec); |
459 | |
460 | fscal = felec; |
461 | |
462 | /* Calculate temporary vectorial force */ |
463 | tx = _mm_mul_ps(fscal,dx13); |
464 | ty = _mm_mul_ps(fscal,dy13); |
465 | tz = _mm_mul_ps(fscal,dz13); |
466 | |
467 | /* Update vectorial force */ |
468 | fix1 = _mm_add_ps(fix1,tx); |
469 | fiy1 = _mm_add_ps(fiy1,ty); |
470 | fiz1 = _mm_add_ps(fiz1,tz); |
471 | |
472 | fjx3 = _mm_add_ps(fjx3,tx); |
473 | fjy3 = _mm_add_ps(fjy3,ty); |
474 | fjz3 = _mm_add_ps(fjz3,tz); |
475 | |
476 | /************************** |
477 | * CALCULATE INTERACTIONS * |
478 | **************************/ |
479 | |
480 | r21 = _mm_mul_ps(rsq21,rinv21); |
481 | |
482 | /* EWALD ELECTROSTATICS */ |
483 | |
484 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
485 | ewrt = _mm_mul_ps(r21,ewtabscale); |
486 | ewitab = _mm_cvttps_epi32(ewrt); |
487 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
488 | ewitab = _mm_slli_epi32(ewitab,2); |
489 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
490 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
491 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
492 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
493 | _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); |
494 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
495 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
496 | velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec)); |
497 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
498 | |
499 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
500 | velecsum = _mm_add_ps(velecsum,velec); |
501 | |
502 | fscal = felec; |
503 | |
504 | /* Calculate temporary vectorial force */ |
505 | tx = _mm_mul_ps(fscal,dx21); |
506 | ty = _mm_mul_ps(fscal,dy21); |
507 | tz = _mm_mul_ps(fscal,dz21); |
508 | |
509 | /* Update vectorial force */ |
510 | fix2 = _mm_add_ps(fix2,tx); |
511 | fiy2 = _mm_add_ps(fiy2,ty); |
512 | fiz2 = _mm_add_ps(fiz2,tz); |
513 | |
514 | fjx1 = _mm_add_ps(fjx1,tx); |
515 | fjy1 = _mm_add_ps(fjy1,ty); |
516 | fjz1 = _mm_add_ps(fjz1,tz); |
517 | |
518 | /************************** |
519 | * CALCULATE INTERACTIONS * |
520 | **************************/ |
521 | |
522 | r22 = _mm_mul_ps(rsq22,rinv22); |
523 | |
524 | /* EWALD ELECTROSTATICS */ |
525 | |
526 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
527 | ewrt = _mm_mul_ps(r22,ewtabscale); |
528 | ewitab = _mm_cvttps_epi32(ewrt); |
529 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
530 | ewitab = _mm_slli_epi32(ewitab,2); |
531 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
532 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
533 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
534 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
535 | _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); |
536 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
537 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
538 | velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec)); |
539 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
540 | |
541 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
542 | velecsum = _mm_add_ps(velecsum,velec); |
543 | |
544 | fscal = felec; |
545 | |
546 | /* Calculate temporary vectorial force */ |
547 | tx = _mm_mul_ps(fscal,dx22); |
548 | ty = _mm_mul_ps(fscal,dy22); |
549 | tz = _mm_mul_ps(fscal,dz22); |
550 | |
551 | /* Update vectorial force */ |
552 | fix2 = _mm_add_ps(fix2,tx); |
553 | fiy2 = _mm_add_ps(fiy2,ty); |
554 | fiz2 = _mm_add_ps(fiz2,tz); |
555 | |
556 | fjx2 = _mm_add_ps(fjx2,tx); |
557 | fjy2 = _mm_add_ps(fjy2,ty); |
558 | fjz2 = _mm_add_ps(fjz2,tz); |
559 | |
560 | /************************** |
561 | * CALCULATE INTERACTIONS * |
562 | **************************/ |
563 | |
564 | r23 = _mm_mul_ps(rsq23,rinv23); |
565 | |
566 | /* EWALD ELECTROSTATICS */ |
567 | |
568 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
569 | ewrt = _mm_mul_ps(r23,ewtabscale); |
570 | ewitab = _mm_cvttps_epi32(ewrt); |
571 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
572 | ewitab = _mm_slli_epi32(ewitab,2); |
573 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
574 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
575 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
576 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
577 | _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); |
578 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
579 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
580 | velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec)); |
581 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
582 | |
583 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
584 | velecsum = _mm_add_ps(velecsum,velec); |
585 | |
586 | fscal = felec; |
587 | |
588 | /* Calculate temporary vectorial force */ |
589 | tx = _mm_mul_ps(fscal,dx23); |
590 | ty = _mm_mul_ps(fscal,dy23); |
591 | tz = _mm_mul_ps(fscal,dz23); |
592 | |
593 | /* Update vectorial force */ |
594 | fix2 = _mm_add_ps(fix2,tx); |
595 | fiy2 = _mm_add_ps(fiy2,ty); |
596 | fiz2 = _mm_add_ps(fiz2,tz); |
597 | |
598 | fjx3 = _mm_add_ps(fjx3,tx); |
599 | fjy3 = _mm_add_ps(fjy3,ty); |
600 | fjz3 = _mm_add_ps(fjz3,tz); |
601 | |
602 | /************************** |
603 | * CALCULATE INTERACTIONS * |
604 | **************************/ |
605 | |
606 | r31 = _mm_mul_ps(rsq31,rinv31); |
607 | |
608 | /* EWALD ELECTROSTATICS */ |
609 | |
610 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
611 | ewrt = _mm_mul_ps(r31,ewtabscale); |
612 | ewitab = _mm_cvttps_epi32(ewrt); |
613 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
614 | ewitab = _mm_slli_epi32(ewitab,2); |
615 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
616 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
617 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
618 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
619 | _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); |
620 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
621 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
622 | velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec)); |
623 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
624 | |
625 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
626 | velecsum = _mm_add_ps(velecsum,velec); |
627 | |
628 | fscal = felec; |
629 | |
630 | /* Calculate temporary vectorial force */ |
631 | tx = _mm_mul_ps(fscal,dx31); |
632 | ty = _mm_mul_ps(fscal,dy31); |
633 | tz = _mm_mul_ps(fscal,dz31); |
634 | |
635 | /* Update vectorial force */ |
636 | fix3 = _mm_add_ps(fix3,tx); |
637 | fiy3 = _mm_add_ps(fiy3,ty); |
638 | fiz3 = _mm_add_ps(fiz3,tz); |
639 | |
640 | fjx1 = _mm_add_ps(fjx1,tx); |
641 | fjy1 = _mm_add_ps(fjy1,ty); |
642 | fjz1 = _mm_add_ps(fjz1,tz); |
643 | |
644 | /************************** |
645 | * CALCULATE INTERACTIONS * |
646 | **************************/ |
647 | |
648 | r32 = _mm_mul_ps(rsq32,rinv32); |
649 | |
650 | /* EWALD ELECTROSTATICS */ |
651 | |
652 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
653 | ewrt = _mm_mul_ps(r32,ewtabscale); |
654 | ewitab = _mm_cvttps_epi32(ewrt); |
655 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
656 | ewitab = _mm_slli_epi32(ewitab,2); |
657 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
658 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
659 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
660 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
661 | _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); |
662 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
663 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
664 | velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec)); |
665 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
666 | |
667 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
668 | velecsum = _mm_add_ps(velecsum,velec); |
669 | |
670 | fscal = felec; |
671 | |
672 | /* Calculate temporary vectorial force */ |
673 | tx = _mm_mul_ps(fscal,dx32); |
674 | ty = _mm_mul_ps(fscal,dy32); |
675 | tz = _mm_mul_ps(fscal,dz32); |
676 | |
677 | /* Update vectorial force */ |
678 | fix3 = _mm_add_ps(fix3,tx); |
679 | fiy3 = _mm_add_ps(fiy3,ty); |
680 | fiz3 = _mm_add_ps(fiz3,tz); |
681 | |
682 | fjx2 = _mm_add_ps(fjx2,tx); |
683 | fjy2 = _mm_add_ps(fjy2,ty); |
684 | fjz2 = _mm_add_ps(fjz2,tz); |
685 | |
686 | /************************** |
687 | * CALCULATE INTERACTIONS * |
688 | **************************/ |
689 | |
690 | r33 = _mm_mul_ps(rsq33,rinv33); |
691 | |
692 | /* EWALD ELECTROSTATICS */ |
693 | |
694 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
695 | ewrt = _mm_mul_ps(r33,ewtabscale); |
696 | ewitab = _mm_cvttps_epi32(ewrt); |
697 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
698 | ewitab = _mm_slli_epi32(ewitab,2); |
699 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
700 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
701 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
702 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
703 | _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); |
704 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
705 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
706 | velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec)); |
707 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
708 | |
709 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
710 | velecsum = _mm_add_ps(velecsum,velec); |
711 | |
712 | fscal = felec; |
713 | |
714 | /* Calculate temporary vectorial force */ |
715 | tx = _mm_mul_ps(fscal,dx33); |
716 | ty = _mm_mul_ps(fscal,dy33); |
717 | tz = _mm_mul_ps(fscal,dz33); |
718 | |
719 | /* Update vectorial force */ |
720 | fix3 = _mm_add_ps(fix3,tx); |
721 | fiy3 = _mm_add_ps(fiy3,ty); |
722 | fiz3 = _mm_add_ps(fiz3,tz); |
723 | |
724 | fjx3 = _mm_add_ps(fjx3,tx); |
725 | fjy3 = _mm_add_ps(fjy3,ty); |
726 | fjz3 = _mm_add_ps(fjz3,tz); |
727 | |
728 | fjptrA = f+j_coord_offsetA; |
729 | fjptrB = f+j_coord_offsetB; |
730 | fjptrC = f+j_coord_offsetC; |
731 | fjptrD = f+j_coord_offsetD; |
732 | |
733 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
734 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
735 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
736 | |
737 | /* Inner loop uses 404 flops */ |
738 | } |
739 | |
740 | if(jidx<j_index_end) |
741 | { |
742 | |
743 | /* Get j neighbor index, and coordinate index */ |
744 | jnrlistA = jjnr[jidx]; |
745 | jnrlistB = jjnr[jidx+1]; |
746 | jnrlistC = jjnr[jidx+2]; |
747 | jnrlistD = jjnr[jidx+3]; |
748 | /* Sign of each element will be negative for non-real atoms. |
749 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
750 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
751 | */ |
752 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
753 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
754 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
755 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
756 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
757 | j_coord_offsetA = DIM3*jnrA; |
758 | j_coord_offsetB = DIM3*jnrB; |
759 | j_coord_offsetC = DIM3*jnrC; |
760 | j_coord_offsetD = DIM3*jnrD; |
761 | |
762 | /* load j atom coordinates */ |
763 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
764 | x+j_coord_offsetC,x+j_coord_offsetD, |
765 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
766 | &jy2,&jz2,&jx3,&jy3,&jz3); |
767 | |
768 | /* Calculate displacement vector */ |
769 | dx00 = _mm_sub_ps(ix0,jx0); |
770 | dy00 = _mm_sub_ps(iy0,jy0); |
771 | dz00 = _mm_sub_ps(iz0,jz0); |
772 | dx11 = _mm_sub_ps(ix1,jx1); |
773 | dy11 = _mm_sub_ps(iy1,jy1); |
774 | dz11 = _mm_sub_ps(iz1,jz1); |
775 | dx12 = _mm_sub_ps(ix1,jx2); |
776 | dy12 = _mm_sub_ps(iy1,jy2); |
777 | dz12 = _mm_sub_ps(iz1,jz2); |
778 | dx13 = _mm_sub_ps(ix1,jx3); |
779 | dy13 = _mm_sub_ps(iy1,jy3); |
780 | dz13 = _mm_sub_ps(iz1,jz3); |
781 | dx21 = _mm_sub_ps(ix2,jx1); |
782 | dy21 = _mm_sub_ps(iy2,jy1); |
783 | dz21 = _mm_sub_ps(iz2,jz1); |
784 | dx22 = _mm_sub_ps(ix2,jx2); |
785 | dy22 = _mm_sub_ps(iy2,jy2); |
786 | dz22 = _mm_sub_ps(iz2,jz2); |
787 | dx23 = _mm_sub_ps(ix2,jx3); |
788 | dy23 = _mm_sub_ps(iy2,jy3); |
789 | dz23 = _mm_sub_ps(iz2,jz3); |
790 | dx31 = _mm_sub_ps(ix3,jx1); |
791 | dy31 = _mm_sub_ps(iy3,jy1); |
792 | dz31 = _mm_sub_ps(iz3,jz1); |
793 | dx32 = _mm_sub_ps(ix3,jx2); |
794 | dy32 = _mm_sub_ps(iy3,jy2); |
795 | dz32 = _mm_sub_ps(iz3,jz2); |
796 | dx33 = _mm_sub_ps(ix3,jx3); |
797 | dy33 = _mm_sub_ps(iy3,jy3); |
798 | dz33 = _mm_sub_ps(iz3,jz3); |
799 | |
800 | /* Calculate squared distance and things based on it */ |
801 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
802 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
803 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
804 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
805 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
806 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
807 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
808 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
809 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
810 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
811 | |
812 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
813 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
814 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
815 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
816 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
817 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
818 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
819 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
820 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
821 | |
822 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
823 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
824 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
825 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
826 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
827 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
828 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
829 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
830 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
831 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
832 | |
833 | fjx0 = _mm_setzero_ps(); |
834 | fjy0 = _mm_setzero_ps(); |
835 | fjz0 = _mm_setzero_ps(); |
836 | fjx1 = _mm_setzero_ps(); |
837 | fjy1 = _mm_setzero_ps(); |
838 | fjz1 = _mm_setzero_ps(); |
839 | fjx2 = _mm_setzero_ps(); |
840 | fjy2 = _mm_setzero_ps(); |
841 | fjz2 = _mm_setzero_ps(); |
842 | fjx3 = _mm_setzero_ps(); |
843 | fjy3 = _mm_setzero_ps(); |
844 | fjz3 = _mm_setzero_ps(); |
845 | |
846 | /************************** |
847 | * CALCULATE INTERACTIONS * |
848 | **************************/ |
849 | |
850 | /* LENNARD-JONES DISPERSION/REPULSION */ |
851 | |
852 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
853 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
854 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
855 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
856 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
857 | |
858 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
859 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
860 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
861 | |
862 | fscal = fvdw; |
863 | |
864 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
865 | |
866 | /* Calculate temporary vectorial force */ |
867 | tx = _mm_mul_ps(fscal,dx00); |
868 | ty = _mm_mul_ps(fscal,dy00); |
869 | tz = _mm_mul_ps(fscal,dz00); |
870 | |
871 | /* Update vectorial force */ |
872 | fix0 = _mm_add_ps(fix0,tx); |
873 | fiy0 = _mm_add_ps(fiy0,ty); |
874 | fiz0 = _mm_add_ps(fiz0,tz); |
875 | |
876 | fjx0 = _mm_add_ps(fjx0,tx); |
877 | fjy0 = _mm_add_ps(fjy0,ty); |
878 | fjz0 = _mm_add_ps(fjz0,tz); |
879 | |
880 | /************************** |
881 | * CALCULATE INTERACTIONS * |
882 | **************************/ |
883 | |
884 | r11 = _mm_mul_ps(rsq11,rinv11); |
885 | r11 = _mm_andnot_ps(dummy_mask,r11); |
886 | |
887 | /* EWALD ELECTROSTATICS */ |
888 | |
889 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
890 | ewrt = _mm_mul_ps(r11,ewtabscale); |
891 | ewitab = _mm_cvttps_epi32(ewrt); |
892 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
893 | ewitab = _mm_slli_epi32(ewitab,2); |
894 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
895 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
896 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
897 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
898 | _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); |
899 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
900 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
901 | velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec)); |
902 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
903 | |
904 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
905 | velec = _mm_andnot_ps(dummy_mask,velec); |
906 | velecsum = _mm_add_ps(velecsum,velec); |
907 | |
908 | fscal = felec; |
909 | |
910 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
911 | |
912 | /* Calculate temporary vectorial force */ |
913 | tx = _mm_mul_ps(fscal,dx11); |
914 | ty = _mm_mul_ps(fscal,dy11); |
915 | tz = _mm_mul_ps(fscal,dz11); |
916 | |
917 | /* Update vectorial force */ |
918 | fix1 = _mm_add_ps(fix1,tx); |
919 | fiy1 = _mm_add_ps(fiy1,ty); |
920 | fiz1 = _mm_add_ps(fiz1,tz); |
921 | |
922 | fjx1 = _mm_add_ps(fjx1,tx); |
923 | fjy1 = _mm_add_ps(fjy1,ty); |
924 | fjz1 = _mm_add_ps(fjz1,tz); |
925 | |
926 | /************************** |
927 | * CALCULATE INTERACTIONS * |
928 | **************************/ |
929 | |
930 | r12 = _mm_mul_ps(rsq12,rinv12); |
931 | r12 = _mm_andnot_ps(dummy_mask,r12); |
932 | |
933 | /* EWALD ELECTROSTATICS */ |
934 | |
935 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
936 | ewrt = _mm_mul_ps(r12,ewtabscale); |
937 | ewitab = _mm_cvttps_epi32(ewrt); |
938 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
939 | ewitab = _mm_slli_epi32(ewitab,2); |
940 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
941 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
942 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
943 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
944 | _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); |
945 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
946 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
947 | velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec)); |
948 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
949 | |
950 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
951 | velec = _mm_andnot_ps(dummy_mask,velec); |
952 | velecsum = _mm_add_ps(velecsum,velec); |
953 | |
954 | fscal = felec; |
955 | |
956 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
957 | |
958 | /* Calculate temporary vectorial force */ |
959 | tx = _mm_mul_ps(fscal,dx12); |
960 | ty = _mm_mul_ps(fscal,dy12); |
961 | tz = _mm_mul_ps(fscal,dz12); |
962 | |
963 | /* Update vectorial force */ |
964 | fix1 = _mm_add_ps(fix1,tx); |
965 | fiy1 = _mm_add_ps(fiy1,ty); |
966 | fiz1 = _mm_add_ps(fiz1,tz); |
967 | |
968 | fjx2 = _mm_add_ps(fjx2,tx); |
969 | fjy2 = _mm_add_ps(fjy2,ty); |
970 | fjz2 = _mm_add_ps(fjz2,tz); |
971 | |
972 | /************************** |
973 | * CALCULATE INTERACTIONS * |
974 | **************************/ |
975 | |
976 | r13 = _mm_mul_ps(rsq13,rinv13); |
977 | r13 = _mm_andnot_ps(dummy_mask,r13); |
978 | |
979 | /* EWALD ELECTROSTATICS */ |
980 | |
981 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
982 | ewrt = _mm_mul_ps(r13,ewtabscale); |
983 | ewitab = _mm_cvttps_epi32(ewrt); |
984 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
985 | ewitab = _mm_slli_epi32(ewitab,2); |
986 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
987 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
988 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
989 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
990 | _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); |
991 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
992 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
993 | velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec)); |
994 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
995 | |
996 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
997 | velec = _mm_andnot_ps(dummy_mask,velec); |
998 | velecsum = _mm_add_ps(velecsum,velec); |
999 | |
1000 | fscal = felec; |
1001 | |
1002 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1003 | |
1004 | /* Calculate temporary vectorial force */ |
1005 | tx = _mm_mul_ps(fscal,dx13); |
1006 | ty = _mm_mul_ps(fscal,dy13); |
1007 | tz = _mm_mul_ps(fscal,dz13); |
1008 | |
1009 | /* Update vectorial force */ |
1010 | fix1 = _mm_add_ps(fix1,tx); |
1011 | fiy1 = _mm_add_ps(fiy1,ty); |
1012 | fiz1 = _mm_add_ps(fiz1,tz); |
1013 | |
1014 | fjx3 = _mm_add_ps(fjx3,tx); |
1015 | fjy3 = _mm_add_ps(fjy3,ty); |
1016 | fjz3 = _mm_add_ps(fjz3,tz); |
1017 | |
1018 | /************************** |
1019 | * CALCULATE INTERACTIONS * |
1020 | **************************/ |
1021 | |
1022 | r21 = _mm_mul_ps(rsq21,rinv21); |
1023 | r21 = _mm_andnot_ps(dummy_mask,r21); |
1024 | |
1025 | /* EWALD ELECTROSTATICS */ |
1026 | |
1027 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1028 | ewrt = _mm_mul_ps(r21,ewtabscale); |
1029 | ewitab = _mm_cvttps_epi32(ewrt); |
1030 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1031 | ewitab = _mm_slli_epi32(ewitab,2); |
1032 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1033 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1034 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1035 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1036 | _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); |
1037 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1038 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1039 | velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec)); |
1040 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
1041 | |
1042 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1043 | velec = _mm_andnot_ps(dummy_mask,velec); |
1044 | velecsum = _mm_add_ps(velecsum,velec); |
1045 | |
1046 | fscal = felec; |
1047 | |
1048 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1049 | |
1050 | /* Calculate temporary vectorial force */ |
1051 | tx = _mm_mul_ps(fscal,dx21); |
1052 | ty = _mm_mul_ps(fscal,dy21); |
1053 | tz = _mm_mul_ps(fscal,dz21); |
1054 | |
1055 | /* Update vectorial force */ |
1056 | fix2 = _mm_add_ps(fix2,tx); |
1057 | fiy2 = _mm_add_ps(fiy2,ty); |
1058 | fiz2 = _mm_add_ps(fiz2,tz); |
1059 | |
1060 | fjx1 = _mm_add_ps(fjx1,tx); |
1061 | fjy1 = _mm_add_ps(fjy1,ty); |
1062 | fjz1 = _mm_add_ps(fjz1,tz); |
1063 | |
1064 | /************************** |
1065 | * CALCULATE INTERACTIONS * |
1066 | **************************/ |
1067 | |
1068 | r22 = _mm_mul_ps(rsq22,rinv22); |
1069 | r22 = _mm_andnot_ps(dummy_mask,r22); |
1070 | |
1071 | /* EWALD ELECTROSTATICS */ |
1072 | |
1073 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1074 | ewrt = _mm_mul_ps(r22,ewtabscale); |
1075 | ewitab = _mm_cvttps_epi32(ewrt); |
1076 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1077 | ewitab = _mm_slli_epi32(ewitab,2); |
1078 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1079 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1080 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1081 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1082 | _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); |
1083 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1084 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1085 | velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec)); |
1086 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
1087 | |
1088 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1089 | velec = _mm_andnot_ps(dummy_mask,velec); |
1090 | velecsum = _mm_add_ps(velecsum,velec); |
1091 | |
1092 | fscal = felec; |
1093 | |
1094 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1095 | |
1096 | /* Calculate temporary vectorial force */ |
1097 | tx = _mm_mul_ps(fscal,dx22); |
1098 | ty = _mm_mul_ps(fscal,dy22); |
1099 | tz = _mm_mul_ps(fscal,dz22); |
1100 | |
1101 | /* Update vectorial force */ |
1102 | fix2 = _mm_add_ps(fix2,tx); |
1103 | fiy2 = _mm_add_ps(fiy2,ty); |
1104 | fiz2 = _mm_add_ps(fiz2,tz); |
1105 | |
1106 | fjx2 = _mm_add_ps(fjx2,tx); |
1107 | fjy2 = _mm_add_ps(fjy2,ty); |
1108 | fjz2 = _mm_add_ps(fjz2,tz); |
1109 | |
1110 | /************************** |
1111 | * CALCULATE INTERACTIONS * |
1112 | **************************/ |
1113 | |
1114 | r23 = _mm_mul_ps(rsq23,rinv23); |
1115 | r23 = _mm_andnot_ps(dummy_mask,r23); |
1116 | |
1117 | /* EWALD ELECTROSTATICS */ |
1118 | |
1119 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1120 | ewrt = _mm_mul_ps(r23,ewtabscale); |
1121 | ewitab = _mm_cvttps_epi32(ewrt); |
1122 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1123 | ewitab = _mm_slli_epi32(ewitab,2); |
1124 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1125 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1126 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1127 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1128 | _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); |
1129 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1130 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1131 | velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec)); |
1132 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
1133 | |
1134 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1135 | velec = _mm_andnot_ps(dummy_mask,velec); |
1136 | velecsum = _mm_add_ps(velecsum,velec); |
1137 | |
1138 | fscal = felec; |
1139 | |
1140 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1141 | |
1142 | /* Calculate temporary vectorial force */ |
1143 | tx = _mm_mul_ps(fscal,dx23); |
1144 | ty = _mm_mul_ps(fscal,dy23); |
1145 | tz = _mm_mul_ps(fscal,dz23); |
1146 | |
1147 | /* Update vectorial force */ |
1148 | fix2 = _mm_add_ps(fix2,tx); |
1149 | fiy2 = _mm_add_ps(fiy2,ty); |
1150 | fiz2 = _mm_add_ps(fiz2,tz); |
1151 | |
1152 | fjx3 = _mm_add_ps(fjx3,tx); |
1153 | fjy3 = _mm_add_ps(fjy3,ty); |
1154 | fjz3 = _mm_add_ps(fjz3,tz); |
1155 | |
1156 | /************************** |
1157 | * CALCULATE INTERACTIONS * |
1158 | **************************/ |
1159 | |
1160 | r31 = _mm_mul_ps(rsq31,rinv31); |
1161 | r31 = _mm_andnot_ps(dummy_mask,r31); |
1162 | |
1163 | /* EWALD ELECTROSTATICS */ |
1164 | |
1165 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1166 | ewrt = _mm_mul_ps(r31,ewtabscale); |
1167 | ewitab = _mm_cvttps_epi32(ewrt); |
1168 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1169 | ewitab = _mm_slli_epi32(ewitab,2); |
1170 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1171 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1172 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1173 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1174 | _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); |
1175 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1176 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1177 | velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec)); |
1178 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
1179 | |
1180 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1181 | velec = _mm_andnot_ps(dummy_mask,velec); |
1182 | velecsum = _mm_add_ps(velecsum,velec); |
1183 | |
1184 | fscal = felec; |
1185 | |
1186 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1187 | |
1188 | /* Calculate temporary vectorial force */ |
1189 | tx = _mm_mul_ps(fscal,dx31); |
1190 | ty = _mm_mul_ps(fscal,dy31); |
1191 | tz = _mm_mul_ps(fscal,dz31); |
1192 | |
1193 | /* Update vectorial force */ |
1194 | fix3 = _mm_add_ps(fix3,tx); |
1195 | fiy3 = _mm_add_ps(fiy3,ty); |
1196 | fiz3 = _mm_add_ps(fiz3,tz); |
1197 | |
1198 | fjx1 = _mm_add_ps(fjx1,tx); |
1199 | fjy1 = _mm_add_ps(fjy1,ty); |
1200 | fjz1 = _mm_add_ps(fjz1,tz); |
1201 | |
1202 | /************************** |
1203 | * CALCULATE INTERACTIONS * |
1204 | **************************/ |
1205 | |
1206 | r32 = _mm_mul_ps(rsq32,rinv32); |
1207 | r32 = _mm_andnot_ps(dummy_mask,r32); |
1208 | |
1209 | /* EWALD ELECTROSTATICS */ |
1210 | |
1211 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1212 | ewrt = _mm_mul_ps(r32,ewtabscale); |
1213 | ewitab = _mm_cvttps_epi32(ewrt); |
1214 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1215 | ewitab = _mm_slli_epi32(ewitab,2); |
1216 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1217 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1218 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1219 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1220 | _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); |
1221 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1222 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1223 | velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec)); |
1224 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
1225 | |
1226 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1227 | velec = _mm_andnot_ps(dummy_mask,velec); |
1228 | velecsum = _mm_add_ps(velecsum,velec); |
1229 | |
1230 | fscal = felec; |
1231 | |
1232 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1233 | |
1234 | /* Calculate temporary vectorial force */ |
1235 | tx = _mm_mul_ps(fscal,dx32); |
1236 | ty = _mm_mul_ps(fscal,dy32); |
1237 | tz = _mm_mul_ps(fscal,dz32); |
1238 | |
1239 | /* Update vectorial force */ |
1240 | fix3 = _mm_add_ps(fix3,tx); |
1241 | fiy3 = _mm_add_ps(fiy3,ty); |
1242 | fiz3 = _mm_add_ps(fiz3,tz); |
1243 | |
1244 | fjx2 = _mm_add_ps(fjx2,tx); |
1245 | fjy2 = _mm_add_ps(fjy2,ty); |
1246 | fjz2 = _mm_add_ps(fjz2,tz); |
1247 | |
1248 | /************************** |
1249 | * CALCULATE INTERACTIONS * |
1250 | **************************/ |
1251 | |
1252 | r33 = _mm_mul_ps(rsq33,rinv33); |
1253 | r33 = _mm_andnot_ps(dummy_mask,r33); |
1254 | |
1255 | /* EWALD ELECTROSTATICS */ |
1256 | |
1257 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1258 | ewrt = _mm_mul_ps(r33,ewtabscale); |
1259 | ewitab = _mm_cvttps_epi32(ewrt); |
1260 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1261 | ewitab = _mm_slli_epi32(ewitab,2); |
1262 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1263 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1264 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1265 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1266 | _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); |
1267 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1268 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1269 | velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec)); |
1270 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
1271 | |
1272 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1273 | velec = _mm_andnot_ps(dummy_mask,velec); |
1274 | velecsum = _mm_add_ps(velecsum,velec); |
1275 | |
1276 | fscal = felec; |
1277 | |
1278 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1279 | |
1280 | /* Calculate temporary vectorial force */ |
1281 | tx = _mm_mul_ps(fscal,dx33); |
1282 | ty = _mm_mul_ps(fscal,dy33); |
1283 | tz = _mm_mul_ps(fscal,dz33); |
1284 | |
1285 | /* Update vectorial force */ |
1286 | fix3 = _mm_add_ps(fix3,tx); |
1287 | fiy3 = _mm_add_ps(fiy3,ty); |
1288 | fiz3 = _mm_add_ps(fiz3,tz); |
1289 | |
1290 | fjx3 = _mm_add_ps(fjx3,tx); |
1291 | fjy3 = _mm_add_ps(fjy3,ty); |
1292 | fjz3 = _mm_add_ps(fjz3,tz); |
1293 | |
1294 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1295 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1296 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1297 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1298 | |
1299 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1300 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
1301 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
1302 | |
1303 | /* Inner loop uses 413 flops */ |
1304 | } |
1305 | |
1306 | /* End of innermost loop */ |
1307 | |
1308 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1309 | f+i_coord_offset,fshift+i_shift_offset); |
1310 | |
1311 | ggid = gid[iidx]; |
1312 | /* Update potential energies */ |
1313 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1314 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1315 | |
1316 | /* Increment number of inner iterations */ |
1317 | inneriter += j_index_end - j_index_start; |
1318 | |
1319 | /* Outer loop uses 26 flops */ |
1320 | } |
1321 | |
1322 | /* Increment number of outer iterations */ |
1323 | outeriter += nri; |
1324 | |
1325 | /* Update outer/inner flops */ |
1326 | |
1327 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*413)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*26 + inneriter*413; |
1328 | } |
1329 | /* |
1330 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse4_1_single |
1331 | * Electrostatics interaction: Ewald |
1332 | * VdW interaction: LennardJones |
1333 | * Geometry: Water4-Water4 |
1334 | * Calculate force/pot: Force |
1335 | */ |
1336 | void |
1337 | nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse4_1_single |
1338 | (t_nblist * gmx_restrict nlist, |
1339 | rvec * gmx_restrict xx, |
1340 | rvec * gmx_restrict ff, |
1341 | t_forcerec * gmx_restrict fr, |
1342 | t_mdatoms * gmx_restrict mdatoms, |
1343 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1344 | t_nrnb * gmx_restrict nrnb) |
1345 | { |
1346 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1347 | * just 0 for non-waters. |
1348 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1349 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1350 | */ |
1351 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1352 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1353 | int jnrA,jnrB,jnrC,jnrD; |
1354 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1355 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1356 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1357 | real rcutoff_scalar; |
1358 | real *shiftvec,*fshift,*x,*f; |
1359 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1360 | real scratch[4*DIM3]; |
1361 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1362 | int vdwioffset0; |
1363 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1364 | int vdwioffset1; |
1365 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1366 | int vdwioffset2; |
1367 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1368 | int vdwioffset3; |
1369 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
1370 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1371 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1372 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1373 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1374 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1375 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1376 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
1377 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
1378 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1379 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1380 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1381 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
1382 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1383 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1384 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
1385 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
1386 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
1387 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
1388 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1389 | real *charge; |
1390 | int nvdwtype; |
1391 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1392 | int *vdwtype; |
1393 | real *vdwparam; |
1394 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1395 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1396 | __m128i ewitab; |
1397 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
1398 | real *ewtab; |
1399 | __m128 dummy_mask,cutoff_mask; |
1400 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1401 | __m128 one = _mm_set1_ps(1.0); |
1402 | __m128 two = _mm_set1_ps(2.0); |
1403 | x = xx[0]; |
1404 | f = ff[0]; |
1405 | |
1406 | nri = nlist->nri; |
1407 | iinr = nlist->iinr; |
1408 | jindex = nlist->jindex; |
1409 | jjnr = nlist->jjnr; |
1410 | shiftidx = nlist->shift; |
1411 | gid = nlist->gid; |
1412 | shiftvec = fr->shift_vec[0]; |
1413 | fshift = fr->fshift[0]; |
1414 | facel = _mm_set1_ps(fr->epsfac); |
1415 | charge = mdatoms->chargeA; |
1416 | nvdwtype = fr->ntype; |
1417 | vdwparam = fr->nbfp; |
1418 | vdwtype = mdatoms->typeA; |
1419 | |
1420 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
1421 | ewtab = fr->ic->tabq_coul_F; |
1422 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
1423 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
1424 | |
1425 | /* Setup water-specific parameters */ |
1426 | inr = nlist->iinr[0]; |
1427 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1428 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1429 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
1430 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1431 | |
1432 | jq1 = _mm_set1_ps(charge[inr+1]); |
1433 | jq2 = _mm_set1_ps(charge[inr+2]); |
1434 | jq3 = _mm_set1_ps(charge[inr+3]); |
1435 | vdwjidx0A = 2*vdwtype[inr+0]; |
1436 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1437 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1438 | qq11 = _mm_mul_ps(iq1,jq1); |
1439 | qq12 = _mm_mul_ps(iq1,jq2); |
1440 | qq13 = _mm_mul_ps(iq1,jq3); |
1441 | qq21 = _mm_mul_ps(iq2,jq1); |
1442 | qq22 = _mm_mul_ps(iq2,jq2); |
1443 | qq23 = _mm_mul_ps(iq2,jq3); |
1444 | qq31 = _mm_mul_ps(iq3,jq1); |
1445 | qq32 = _mm_mul_ps(iq3,jq2); |
1446 | qq33 = _mm_mul_ps(iq3,jq3); |
1447 | |
1448 | /* Avoid stupid compiler warnings */ |
1449 | jnrA = jnrB = jnrC = jnrD = 0; |
1450 | j_coord_offsetA = 0; |
1451 | j_coord_offsetB = 0; |
1452 | j_coord_offsetC = 0; |
1453 | j_coord_offsetD = 0; |
1454 | |
1455 | outeriter = 0; |
1456 | inneriter = 0; |
1457 | |
1458 | for(iidx=0;iidx<4*DIM3;iidx++) |
1459 | { |
1460 | scratch[iidx] = 0.0; |
1461 | } |
1462 | |
1463 | /* Start outer loop over neighborlists */ |
1464 | for(iidx=0; iidx<nri; iidx++) |
1465 | { |
1466 | /* Load shift vector for this list */ |
1467 | i_shift_offset = DIM3*shiftidx[iidx]; |
1468 | |
1469 | /* Load limits for loop over neighbors */ |
1470 | j_index_start = jindex[iidx]; |
1471 | j_index_end = jindex[iidx+1]; |
1472 | |
1473 | /* Get outer coordinate index */ |
1474 | inr = iinr[iidx]; |
1475 | i_coord_offset = DIM3*inr; |
1476 | |
1477 | /* Load i particle coords and add shift vector */ |
1478 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1479 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
1480 | |
1481 | fix0 = _mm_setzero_ps(); |
1482 | fiy0 = _mm_setzero_ps(); |
1483 | fiz0 = _mm_setzero_ps(); |
1484 | fix1 = _mm_setzero_ps(); |
1485 | fiy1 = _mm_setzero_ps(); |
1486 | fiz1 = _mm_setzero_ps(); |
1487 | fix2 = _mm_setzero_ps(); |
1488 | fiy2 = _mm_setzero_ps(); |
1489 | fiz2 = _mm_setzero_ps(); |
1490 | fix3 = _mm_setzero_ps(); |
1491 | fiy3 = _mm_setzero_ps(); |
1492 | fiz3 = _mm_setzero_ps(); |
1493 | |
1494 | /* Start inner kernel loop */ |
1495 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1496 | { |
1497 | |
1498 | /* Get j neighbor index, and coordinate index */ |
1499 | jnrA = jjnr[jidx]; |
1500 | jnrB = jjnr[jidx+1]; |
1501 | jnrC = jjnr[jidx+2]; |
1502 | jnrD = jjnr[jidx+3]; |
1503 | j_coord_offsetA = DIM3*jnrA; |
1504 | j_coord_offsetB = DIM3*jnrB; |
1505 | j_coord_offsetC = DIM3*jnrC; |
1506 | j_coord_offsetD = DIM3*jnrD; |
1507 | |
1508 | /* load j atom coordinates */ |
1509 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1510 | x+j_coord_offsetC,x+j_coord_offsetD, |
1511 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
1512 | &jy2,&jz2,&jx3,&jy3,&jz3); |
1513 | |
1514 | /* Calculate displacement vector */ |
1515 | dx00 = _mm_sub_ps(ix0,jx0); |
1516 | dy00 = _mm_sub_ps(iy0,jy0); |
1517 | dz00 = _mm_sub_ps(iz0,jz0); |
1518 | dx11 = _mm_sub_ps(ix1,jx1); |
1519 | dy11 = _mm_sub_ps(iy1,jy1); |
1520 | dz11 = _mm_sub_ps(iz1,jz1); |
1521 | dx12 = _mm_sub_ps(ix1,jx2); |
1522 | dy12 = _mm_sub_ps(iy1,jy2); |
1523 | dz12 = _mm_sub_ps(iz1,jz2); |
1524 | dx13 = _mm_sub_ps(ix1,jx3); |
1525 | dy13 = _mm_sub_ps(iy1,jy3); |
1526 | dz13 = _mm_sub_ps(iz1,jz3); |
1527 | dx21 = _mm_sub_ps(ix2,jx1); |
1528 | dy21 = _mm_sub_ps(iy2,jy1); |
1529 | dz21 = _mm_sub_ps(iz2,jz1); |
1530 | dx22 = _mm_sub_ps(ix2,jx2); |
1531 | dy22 = _mm_sub_ps(iy2,jy2); |
1532 | dz22 = _mm_sub_ps(iz2,jz2); |
1533 | dx23 = _mm_sub_ps(ix2,jx3); |
1534 | dy23 = _mm_sub_ps(iy2,jy3); |
1535 | dz23 = _mm_sub_ps(iz2,jz3); |
1536 | dx31 = _mm_sub_ps(ix3,jx1); |
1537 | dy31 = _mm_sub_ps(iy3,jy1); |
1538 | dz31 = _mm_sub_ps(iz3,jz1); |
1539 | dx32 = _mm_sub_ps(ix3,jx2); |
1540 | dy32 = _mm_sub_ps(iy3,jy2); |
1541 | dz32 = _mm_sub_ps(iz3,jz2); |
1542 | dx33 = _mm_sub_ps(ix3,jx3); |
1543 | dy33 = _mm_sub_ps(iy3,jy3); |
1544 | dz33 = _mm_sub_ps(iz3,jz3); |
1545 | |
1546 | /* Calculate squared distance and things based on it */ |
1547 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1548 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1549 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1550 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
1551 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1552 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1553 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
1554 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
1555 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
1556 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
1557 | |
1558 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1559 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1560 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
1561 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1562 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1563 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
1564 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
1565 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
1566 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
1567 | |
1568 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
1569 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1570 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1571 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
1572 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1573 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1574 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
1575 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
1576 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
1577 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
1578 | |
1579 | fjx0 = _mm_setzero_ps(); |
1580 | fjy0 = _mm_setzero_ps(); |
1581 | fjz0 = _mm_setzero_ps(); |
1582 | fjx1 = _mm_setzero_ps(); |
1583 | fjy1 = _mm_setzero_ps(); |
1584 | fjz1 = _mm_setzero_ps(); |
1585 | fjx2 = _mm_setzero_ps(); |
1586 | fjy2 = _mm_setzero_ps(); |
1587 | fjz2 = _mm_setzero_ps(); |
1588 | fjx3 = _mm_setzero_ps(); |
1589 | fjy3 = _mm_setzero_ps(); |
1590 | fjz3 = _mm_setzero_ps(); |
1591 | |
1592 | /************************** |
1593 | * CALCULATE INTERACTIONS * |
1594 | **************************/ |
1595 | |
1596 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1597 | |
1598 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1599 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1600 | |
1601 | fscal = fvdw; |
1602 | |
1603 | /* Calculate temporary vectorial force */ |
1604 | tx = _mm_mul_ps(fscal,dx00); |
1605 | ty = _mm_mul_ps(fscal,dy00); |
1606 | tz = _mm_mul_ps(fscal,dz00); |
1607 | |
1608 | /* Update vectorial force */ |
1609 | fix0 = _mm_add_ps(fix0,tx); |
1610 | fiy0 = _mm_add_ps(fiy0,ty); |
1611 | fiz0 = _mm_add_ps(fiz0,tz); |
1612 | |
1613 | fjx0 = _mm_add_ps(fjx0,tx); |
1614 | fjy0 = _mm_add_ps(fjy0,ty); |
1615 | fjz0 = _mm_add_ps(fjz0,tz); |
1616 | |
1617 | /************************** |
1618 | * CALCULATE INTERACTIONS * |
1619 | **************************/ |
1620 | |
1621 | r11 = _mm_mul_ps(rsq11,rinv11); |
1622 | |
1623 | /* EWALD ELECTROSTATICS */ |
1624 | |
1625 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1626 | ewrt = _mm_mul_ps(r11,ewtabscale); |
1627 | ewitab = _mm_cvttps_epi32(ewrt); |
1628 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1629 | 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];})), |
1630 | 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];})), |
1631 | &ewtabF,&ewtabFn); |
1632 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1633 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
1634 | |
1635 | fscal = felec; |
1636 | |
1637 | /* Calculate temporary vectorial force */ |
1638 | tx = _mm_mul_ps(fscal,dx11); |
1639 | ty = _mm_mul_ps(fscal,dy11); |
1640 | tz = _mm_mul_ps(fscal,dz11); |
1641 | |
1642 | /* Update vectorial force */ |
1643 | fix1 = _mm_add_ps(fix1,tx); |
1644 | fiy1 = _mm_add_ps(fiy1,ty); |
1645 | fiz1 = _mm_add_ps(fiz1,tz); |
1646 | |
1647 | fjx1 = _mm_add_ps(fjx1,tx); |
1648 | fjy1 = _mm_add_ps(fjy1,ty); |
1649 | fjz1 = _mm_add_ps(fjz1,tz); |
1650 | |
1651 | /************************** |
1652 | * CALCULATE INTERACTIONS * |
1653 | **************************/ |
1654 | |
1655 | r12 = _mm_mul_ps(rsq12,rinv12); |
1656 | |
1657 | /* EWALD ELECTROSTATICS */ |
1658 | |
1659 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1660 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1661 | ewitab = _mm_cvttps_epi32(ewrt); |
1662 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1663 | 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];})), |
1664 | 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];})), |
1665 | &ewtabF,&ewtabFn); |
1666 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1667 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1668 | |
1669 | fscal = felec; |
1670 | |
1671 | /* Calculate temporary vectorial force */ |
1672 | tx = _mm_mul_ps(fscal,dx12); |
1673 | ty = _mm_mul_ps(fscal,dy12); |
1674 | tz = _mm_mul_ps(fscal,dz12); |
1675 | |
1676 | /* Update vectorial force */ |
1677 | fix1 = _mm_add_ps(fix1,tx); |
1678 | fiy1 = _mm_add_ps(fiy1,ty); |
1679 | fiz1 = _mm_add_ps(fiz1,tz); |
1680 | |
1681 | fjx2 = _mm_add_ps(fjx2,tx); |
1682 | fjy2 = _mm_add_ps(fjy2,ty); |
1683 | fjz2 = _mm_add_ps(fjz2,tz); |
1684 | |
1685 | /************************** |
1686 | * CALCULATE INTERACTIONS * |
1687 | **************************/ |
1688 | |
1689 | r13 = _mm_mul_ps(rsq13,rinv13); |
1690 | |
1691 | /* EWALD ELECTROSTATICS */ |
1692 | |
1693 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1694 | ewrt = _mm_mul_ps(r13,ewtabscale); |
1695 | ewitab = _mm_cvttps_epi32(ewrt); |
1696 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1697 | 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];})), |
1698 | 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];})), |
1699 | &ewtabF,&ewtabFn); |
1700 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1701 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
1702 | |
1703 | fscal = felec; |
1704 | |
1705 | /* Calculate temporary vectorial force */ |
1706 | tx = _mm_mul_ps(fscal,dx13); |
1707 | ty = _mm_mul_ps(fscal,dy13); |
1708 | tz = _mm_mul_ps(fscal,dz13); |
1709 | |
1710 | /* Update vectorial force */ |
1711 | fix1 = _mm_add_ps(fix1,tx); |
1712 | fiy1 = _mm_add_ps(fiy1,ty); |
1713 | fiz1 = _mm_add_ps(fiz1,tz); |
1714 | |
1715 | fjx3 = _mm_add_ps(fjx3,tx); |
1716 | fjy3 = _mm_add_ps(fjy3,ty); |
1717 | fjz3 = _mm_add_ps(fjz3,tz); |
1718 | |
1719 | /************************** |
1720 | * CALCULATE INTERACTIONS * |
1721 | **************************/ |
1722 | |
1723 | r21 = _mm_mul_ps(rsq21,rinv21); |
1724 | |
1725 | /* EWALD ELECTROSTATICS */ |
1726 | |
1727 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1728 | ewrt = _mm_mul_ps(r21,ewtabscale); |
1729 | ewitab = _mm_cvttps_epi32(ewrt); |
1730 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1731 | 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];})), |
1732 | 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];})), |
1733 | &ewtabF,&ewtabFn); |
1734 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1735 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
1736 | |
1737 | fscal = felec; |
1738 | |
1739 | /* Calculate temporary vectorial force */ |
1740 | tx = _mm_mul_ps(fscal,dx21); |
1741 | ty = _mm_mul_ps(fscal,dy21); |
1742 | tz = _mm_mul_ps(fscal,dz21); |
1743 | |
1744 | /* Update vectorial force */ |
1745 | fix2 = _mm_add_ps(fix2,tx); |
1746 | fiy2 = _mm_add_ps(fiy2,ty); |
1747 | fiz2 = _mm_add_ps(fiz2,tz); |
1748 | |
1749 | fjx1 = _mm_add_ps(fjx1,tx); |
1750 | fjy1 = _mm_add_ps(fjy1,ty); |
1751 | fjz1 = _mm_add_ps(fjz1,tz); |
1752 | |
1753 | /************************** |
1754 | * CALCULATE INTERACTIONS * |
1755 | **************************/ |
1756 | |
1757 | r22 = _mm_mul_ps(rsq22,rinv22); |
1758 | |
1759 | /* EWALD ELECTROSTATICS */ |
1760 | |
1761 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1762 | ewrt = _mm_mul_ps(r22,ewtabscale); |
1763 | ewitab = _mm_cvttps_epi32(ewrt); |
1764 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1765 | 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];})), |
1766 | 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];})), |
1767 | &ewtabF,&ewtabFn); |
1768 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1769 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
1770 | |
1771 | fscal = felec; |
1772 | |
1773 | /* Calculate temporary vectorial force */ |
1774 | tx = _mm_mul_ps(fscal,dx22); |
1775 | ty = _mm_mul_ps(fscal,dy22); |
1776 | tz = _mm_mul_ps(fscal,dz22); |
1777 | |
1778 | /* Update vectorial force */ |
1779 | fix2 = _mm_add_ps(fix2,tx); |
1780 | fiy2 = _mm_add_ps(fiy2,ty); |
1781 | fiz2 = _mm_add_ps(fiz2,tz); |
1782 | |
1783 | fjx2 = _mm_add_ps(fjx2,tx); |
1784 | fjy2 = _mm_add_ps(fjy2,ty); |
1785 | fjz2 = _mm_add_ps(fjz2,tz); |
1786 | |
1787 | /************************** |
1788 | * CALCULATE INTERACTIONS * |
1789 | **************************/ |
1790 | |
1791 | r23 = _mm_mul_ps(rsq23,rinv23); |
1792 | |
1793 | /* EWALD ELECTROSTATICS */ |
1794 | |
1795 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1796 | ewrt = _mm_mul_ps(r23,ewtabscale); |
1797 | ewitab = _mm_cvttps_epi32(ewrt); |
1798 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1799 | 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];})), |
1800 | 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];})), |
1801 | &ewtabF,&ewtabFn); |
1802 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1803 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
1804 | |
1805 | fscal = felec; |
1806 | |
1807 | /* Calculate temporary vectorial force */ |
1808 | tx = _mm_mul_ps(fscal,dx23); |
1809 | ty = _mm_mul_ps(fscal,dy23); |
1810 | tz = _mm_mul_ps(fscal,dz23); |
1811 | |
1812 | /* Update vectorial force */ |
1813 | fix2 = _mm_add_ps(fix2,tx); |
1814 | fiy2 = _mm_add_ps(fiy2,ty); |
1815 | fiz2 = _mm_add_ps(fiz2,tz); |
1816 | |
1817 | fjx3 = _mm_add_ps(fjx3,tx); |
1818 | fjy3 = _mm_add_ps(fjy3,ty); |
1819 | fjz3 = _mm_add_ps(fjz3,tz); |
1820 | |
1821 | /************************** |
1822 | * CALCULATE INTERACTIONS * |
1823 | **************************/ |
1824 | |
1825 | r31 = _mm_mul_ps(rsq31,rinv31); |
1826 | |
1827 | /* EWALD ELECTROSTATICS */ |
1828 | |
1829 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1830 | ewrt = _mm_mul_ps(r31,ewtabscale); |
1831 | ewitab = _mm_cvttps_epi32(ewrt); |
1832 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1833 | 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];})), |
1834 | 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];})), |
1835 | &ewtabF,&ewtabFn); |
1836 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1837 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
1838 | |
1839 | fscal = felec; |
1840 | |
1841 | /* Calculate temporary vectorial force */ |
1842 | tx = _mm_mul_ps(fscal,dx31); |
1843 | ty = _mm_mul_ps(fscal,dy31); |
1844 | tz = _mm_mul_ps(fscal,dz31); |
1845 | |
1846 | /* Update vectorial force */ |
1847 | fix3 = _mm_add_ps(fix3,tx); |
1848 | fiy3 = _mm_add_ps(fiy3,ty); |
1849 | fiz3 = _mm_add_ps(fiz3,tz); |
1850 | |
1851 | fjx1 = _mm_add_ps(fjx1,tx); |
1852 | fjy1 = _mm_add_ps(fjy1,ty); |
1853 | fjz1 = _mm_add_ps(fjz1,tz); |
1854 | |
1855 | /************************** |
1856 | * CALCULATE INTERACTIONS * |
1857 | **************************/ |
1858 | |
1859 | r32 = _mm_mul_ps(rsq32,rinv32); |
1860 | |
1861 | /* EWALD ELECTROSTATICS */ |
1862 | |
1863 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1864 | ewrt = _mm_mul_ps(r32,ewtabscale); |
1865 | ewitab = _mm_cvttps_epi32(ewrt); |
1866 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1867 | 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];})), |
1868 | 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];})), |
1869 | &ewtabF,&ewtabFn); |
1870 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1871 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
1872 | |
1873 | fscal = felec; |
1874 | |
1875 | /* Calculate temporary vectorial force */ |
1876 | tx = _mm_mul_ps(fscal,dx32); |
1877 | ty = _mm_mul_ps(fscal,dy32); |
1878 | tz = _mm_mul_ps(fscal,dz32); |
1879 | |
1880 | /* Update vectorial force */ |
1881 | fix3 = _mm_add_ps(fix3,tx); |
1882 | fiy3 = _mm_add_ps(fiy3,ty); |
1883 | fiz3 = _mm_add_ps(fiz3,tz); |
1884 | |
1885 | fjx2 = _mm_add_ps(fjx2,tx); |
1886 | fjy2 = _mm_add_ps(fjy2,ty); |
1887 | fjz2 = _mm_add_ps(fjz2,tz); |
1888 | |
1889 | /************************** |
1890 | * CALCULATE INTERACTIONS * |
1891 | **************************/ |
1892 | |
1893 | r33 = _mm_mul_ps(rsq33,rinv33); |
1894 | |
1895 | /* EWALD ELECTROSTATICS */ |
1896 | |
1897 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1898 | ewrt = _mm_mul_ps(r33,ewtabscale); |
1899 | ewitab = _mm_cvttps_epi32(ewrt); |
1900 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1901 | 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];})), |
1902 | 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];})), |
1903 | &ewtabF,&ewtabFn); |
1904 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1905 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
1906 | |
1907 | fscal = felec; |
1908 | |
1909 | /* Calculate temporary vectorial force */ |
1910 | tx = _mm_mul_ps(fscal,dx33); |
1911 | ty = _mm_mul_ps(fscal,dy33); |
1912 | tz = _mm_mul_ps(fscal,dz33); |
1913 | |
1914 | /* Update vectorial force */ |
1915 | fix3 = _mm_add_ps(fix3,tx); |
1916 | fiy3 = _mm_add_ps(fiy3,ty); |
1917 | fiz3 = _mm_add_ps(fiz3,tz); |
1918 | |
1919 | fjx3 = _mm_add_ps(fjx3,tx); |
1920 | fjy3 = _mm_add_ps(fjy3,ty); |
1921 | fjz3 = _mm_add_ps(fjz3,tz); |
1922 | |
1923 | fjptrA = f+j_coord_offsetA; |
1924 | fjptrB = f+j_coord_offsetB; |
1925 | fjptrC = f+j_coord_offsetC; |
1926 | fjptrD = f+j_coord_offsetD; |
1927 | |
1928 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1929 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
1930 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
1931 | |
1932 | /* Inner loop uses 354 flops */ |
1933 | } |
1934 | |
1935 | if(jidx<j_index_end) |
1936 | { |
1937 | |
1938 | /* Get j neighbor index, and coordinate index */ |
1939 | jnrlistA = jjnr[jidx]; |
1940 | jnrlistB = jjnr[jidx+1]; |
1941 | jnrlistC = jjnr[jidx+2]; |
1942 | jnrlistD = jjnr[jidx+3]; |
1943 | /* Sign of each element will be negative for non-real atoms. |
1944 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
1945 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
1946 | */ |
1947 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
1948 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
1949 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
1950 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
1951 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
1952 | j_coord_offsetA = DIM3*jnrA; |
1953 | j_coord_offsetB = DIM3*jnrB; |
1954 | j_coord_offsetC = DIM3*jnrC; |
1955 | j_coord_offsetD = DIM3*jnrD; |
1956 | |
1957 | /* load j atom coordinates */ |
1958 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1959 | x+j_coord_offsetC,x+j_coord_offsetD, |
1960 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
1961 | &jy2,&jz2,&jx3,&jy3,&jz3); |
1962 | |
1963 | /* Calculate displacement vector */ |
1964 | dx00 = _mm_sub_ps(ix0,jx0); |
1965 | dy00 = _mm_sub_ps(iy0,jy0); |
1966 | dz00 = _mm_sub_ps(iz0,jz0); |
1967 | dx11 = _mm_sub_ps(ix1,jx1); |
1968 | dy11 = _mm_sub_ps(iy1,jy1); |
1969 | dz11 = _mm_sub_ps(iz1,jz1); |
1970 | dx12 = _mm_sub_ps(ix1,jx2); |
1971 | dy12 = _mm_sub_ps(iy1,jy2); |
1972 | dz12 = _mm_sub_ps(iz1,jz2); |
1973 | dx13 = _mm_sub_ps(ix1,jx3); |
1974 | dy13 = _mm_sub_ps(iy1,jy3); |
1975 | dz13 = _mm_sub_ps(iz1,jz3); |
1976 | dx21 = _mm_sub_ps(ix2,jx1); |
1977 | dy21 = _mm_sub_ps(iy2,jy1); |
1978 | dz21 = _mm_sub_ps(iz2,jz1); |
1979 | dx22 = _mm_sub_ps(ix2,jx2); |
1980 | dy22 = _mm_sub_ps(iy2,jy2); |
1981 | dz22 = _mm_sub_ps(iz2,jz2); |
1982 | dx23 = _mm_sub_ps(ix2,jx3); |
1983 | dy23 = _mm_sub_ps(iy2,jy3); |
1984 | dz23 = _mm_sub_ps(iz2,jz3); |
1985 | dx31 = _mm_sub_ps(ix3,jx1); |
1986 | dy31 = _mm_sub_ps(iy3,jy1); |
1987 | dz31 = _mm_sub_ps(iz3,jz1); |
1988 | dx32 = _mm_sub_ps(ix3,jx2); |
1989 | dy32 = _mm_sub_ps(iy3,jy2); |
1990 | dz32 = _mm_sub_ps(iz3,jz2); |
1991 | dx33 = _mm_sub_ps(ix3,jx3); |
1992 | dy33 = _mm_sub_ps(iy3,jy3); |
1993 | dz33 = _mm_sub_ps(iz3,jz3); |
1994 | |
1995 | /* Calculate squared distance and things based on it */ |
1996 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1997 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1998 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1999 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
2000 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
2001 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
2002 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
2003 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
2004 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
2005 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
2006 | |
2007 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
2008 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
2009 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
2010 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
2011 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
2012 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
2013 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
2014 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
2015 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
2016 | |
2017 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
2018 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
2019 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
2020 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
2021 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
2022 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
2023 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
2024 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
2025 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
2026 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
2027 | |
2028 | fjx0 = _mm_setzero_ps(); |
2029 | fjy0 = _mm_setzero_ps(); |
2030 | fjz0 = _mm_setzero_ps(); |
2031 | fjx1 = _mm_setzero_ps(); |
2032 | fjy1 = _mm_setzero_ps(); |
2033 | fjz1 = _mm_setzero_ps(); |
2034 | fjx2 = _mm_setzero_ps(); |
2035 | fjy2 = _mm_setzero_ps(); |
2036 | fjz2 = _mm_setzero_ps(); |
2037 | fjx3 = _mm_setzero_ps(); |
2038 | fjy3 = _mm_setzero_ps(); |
2039 | fjz3 = _mm_setzero_ps(); |
2040 | |
2041 | /************************** |
2042 | * CALCULATE INTERACTIONS * |
2043 | **************************/ |
2044 | |
2045 | /* LENNARD-JONES DISPERSION/REPULSION */ |
2046 | |
2047 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
2048 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
2049 | |
2050 | fscal = fvdw; |
2051 | |
2052 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2053 | |
2054 | /* Calculate temporary vectorial force */ |
2055 | tx = _mm_mul_ps(fscal,dx00); |
2056 | ty = _mm_mul_ps(fscal,dy00); |
2057 | tz = _mm_mul_ps(fscal,dz00); |
2058 | |
2059 | /* Update vectorial force */ |
2060 | fix0 = _mm_add_ps(fix0,tx); |
2061 | fiy0 = _mm_add_ps(fiy0,ty); |
2062 | fiz0 = _mm_add_ps(fiz0,tz); |
2063 | |
2064 | fjx0 = _mm_add_ps(fjx0,tx); |
2065 | fjy0 = _mm_add_ps(fjy0,ty); |
2066 | fjz0 = _mm_add_ps(fjz0,tz); |
2067 | |
2068 | /************************** |
2069 | * CALCULATE INTERACTIONS * |
2070 | **************************/ |
2071 | |
2072 | r11 = _mm_mul_ps(rsq11,rinv11); |
2073 | r11 = _mm_andnot_ps(dummy_mask,r11); |
2074 | |
2075 | /* EWALD ELECTROSTATICS */ |
2076 | |
2077 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2078 | ewrt = _mm_mul_ps(r11,ewtabscale); |
2079 | ewitab = _mm_cvttps_epi32(ewrt); |
2080 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2081 | 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];})), |
2082 | 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];})), |
2083 | &ewtabF,&ewtabFn); |
2084 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2085 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
2086 | |
2087 | fscal = felec; |
2088 | |
2089 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2090 | |
2091 | /* Calculate temporary vectorial force */ |
2092 | tx = _mm_mul_ps(fscal,dx11); |
2093 | ty = _mm_mul_ps(fscal,dy11); |
2094 | tz = _mm_mul_ps(fscal,dz11); |
2095 | |
2096 | /* Update vectorial force */ |
2097 | fix1 = _mm_add_ps(fix1,tx); |
2098 | fiy1 = _mm_add_ps(fiy1,ty); |
2099 | fiz1 = _mm_add_ps(fiz1,tz); |
2100 | |
2101 | fjx1 = _mm_add_ps(fjx1,tx); |
2102 | fjy1 = _mm_add_ps(fjy1,ty); |
2103 | fjz1 = _mm_add_ps(fjz1,tz); |
2104 | |
2105 | /************************** |
2106 | * CALCULATE INTERACTIONS * |
2107 | **************************/ |
2108 | |
2109 | r12 = _mm_mul_ps(rsq12,rinv12); |
2110 | r12 = _mm_andnot_ps(dummy_mask,r12); |
2111 | |
2112 | /* EWALD ELECTROSTATICS */ |
2113 | |
2114 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2115 | ewrt = _mm_mul_ps(r12,ewtabscale); |
2116 | ewitab = _mm_cvttps_epi32(ewrt); |
2117 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2118 | 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];})), |
2119 | 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];})), |
2120 | &ewtabF,&ewtabFn); |
2121 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2122 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
2123 | |
2124 | fscal = felec; |
2125 | |
2126 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2127 | |
2128 | /* Calculate temporary vectorial force */ |
2129 | tx = _mm_mul_ps(fscal,dx12); |
2130 | ty = _mm_mul_ps(fscal,dy12); |
2131 | tz = _mm_mul_ps(fscal,dz12); |
2132 | |
2133 | /* Update vectorial force */ |
2134 | fix1 = _mm_add_ps(fix1,tx); |
2135 | fiy1 = _mm_add_ps(fiy1,ty); |
2136 | fiz1 = _mm_add_ps(fiz1,tz); |
2137 | |
2138 | fjx2 = _mm_add_ps(fjx2,tx); |
2139 | fjy2 = _mm_add_ps(fjy2,ty); |
2140 | fjz2 = _mm_add_ps(fjz2,tz); |
2141 | |
2142 | /************************** |
2143 | * CALCULATE INTERACTIONS * |
2144 | **************************/ |
2145 | |
2146 | r13 = _mm_mul_ps(rsq13,rinv13); |
2147 | r13 = _mm_andnot_ps(dummy_mask,r13); |
2148 | |
2149 | /* EWALD ELECTROSTATICS */ |
2150 | |
2151 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2152 | ewrt = _mm_mul_ps(r13,ewtabscale); |
2153 | ewitab = _mm_cvttps_epi32(ewrt); |
2154 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2155 | 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];})), |
2156 | 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];})), |
2157 | &ewtabF,&ewtabFn); |
2158 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2159 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
2160 | |
2161 | fscal = felec; |
2162 | |
2163 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2164 | |
2165 | /* Calculate temporary vectorial force */ |
2166 | tx = _mm_mul_ps(fscal,dx13); |
2167 | ty = _mm_mul_ps(fscal,dy13); |
2168 | tz = _mm_mul_ps(fscal,dz13); |
2169 | |
2170 | /* Update vectorial force */ |
2171 | fix1 = _mm_add_ps(fix1,tx); |
2172 | fiy1 = _mm_add_ps(fiy1,ty); |
2173 | fiz1 = _mm_add_ps(fiz1,tz); |
2174 | |
2175 | fjx3 = _mm_add_ps(fjx3,tx); |
2176 | fjy3 = _mm_add_ps(fjy3,ty); |
2177 | fjz3 = _mm_add_ps(fjz3,tz); |
2178 | |
2179 | /************************** |
2180 | * CALCULATE INTERACTIONS * |
2181 | **************************/ |
2182 | |
2183 | r21 = _mm_mul_ps(rsq21,rinv21); |
2184 | r21 = _mm_andnot_ps(dummy_mask,r21); |
2185 | |
2186 | /* EWALD ELECTROSTATICS */ |
2187 | |
2188 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2189 | ewrt = _mm_mul_ps(r21,ewtabscale); |
2190 | ewitab = _mm_cvttps_epi32(ewrt); |
2191 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2192 | 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];})), |
2193 | 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];})), |
2194 | &ewtabF,&ewtabFn); |
2195 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2196 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
2197 | |
2198 | fscal = felec; |
2199 | |
2200 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2201 | |
2202 | /* Calculate temporary vectorial force */ |
2203 | tx = _mm_mul_ps(fscal,dx21); |
2204 | ty = _mm_mul_ps(fscal,dy21); |
2205 | tz = _mm_mul_ps(fscal,dz21); |
2206 | |
2207 | /* Update vectorial force */ |
2208 | fix2 = _mm_add_ps(fix2,tx); |
2209 | fiy2 = _mm_add_ps(fiy2,ty); |
2210 | fiz2 = _mm_add_ps(fiz2,tz); |
2211 | |
2212 | fjx1 = _mm_add_ps(fjx1,tx); |
2213 | fjy1 = _mm_add_ps(fjy1,ty); |
2214 | fjz1 = _mm_add_ps(fjz1,tz); |
2215 | |
2216 | /************************** |
2217 | * CALCULATE INTERACTIONS * |
2218 | **************************/ |
2219 | |
2220 | r22 = _mm_mul_ps(rsq22,rinv22); |
2221 | r22 = _mm_andnot_ps(dummy_mask,r22); |
2222 | |
2223 | /* EWALD ELECTROSTATICS */ |
2224 | |
2225 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2226 | ewrt = _mm_mul_ps(r22,ewtabscale); |
2227 | ewitab = _mm_cvttps_epi32(ewrt); |
2228 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2229 | 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];})), |
2230 | 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];})), |
2231 | &ewtabF,&ewtabFn); |
2232 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2233 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
2234 | |
2235 | fscal = felec; |
2236 | |
2237 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2238 | |
2239 | /* Calculate temporary vectorial force */ |
2240 | tx = _mm_mul_ps(fscal,dx22); |
2241 | ty = _mm_mul_ps(fscal,dy22); |
2242 | tz = _mm_mul_ps(fscal,dz22); |
2243 | |
2244 | /* Update vectorial force */ |
2245 | fix2 = _mm_add_ps(fix2,tx); |
2246 | fiy2 = _mm_add_ps(fiy2,ty); |
2247 | fiz2 = _mm_add_ps(fiz2,tz); |
2248 | |
2249 | fjx2 = _mm_add_ps(fjx2,tx); |
2250 | fjy2 = _mm_add_ps(fjy2,ty); |
2251 | fjz2 = _mm_add_ps(fjz2,tz); |
2252 | |
2253 | /************************** |
2254 | * CALCULATE INTERACTIONS * |
2255 | **************************/ |
2256 | |
2257 | r23 = _mm_mul_ps(rsq23,rinv23); |
2258 | r23 = _mm_andnot_ps(dummy_mask,r23); |
2259 | |
2260 | /* EWALD ELECTROSTATICS */ |
2261 | |
2262 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2263 | ewrt = _mm_mul_ps(r23,ewtabscale); |
2264 | ewitab = _mm_cvttps_epi32(ewrt); |
2265 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2266 | 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];})), |
2267 | 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];})), |
2268 | &ewtabF,&ewtabFn); |
2269 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2270 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
2271 | |
2272 | fscal = felec; |
2273 | |
2274 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2275 | |
2276 | /* Calculate temporary vectorial force */ |
2277 | tx = _mm_mul_ps(fscal,dx23); |
2278 | ty = _mm_mul_ps(fscal,dy23); |
2279 | tz = _mm_mul_ps(fscal,dz23); |
2280 | |
2281 | /* Update vectorial force */ |
2282 | fix2 = _mm_add_ps(fix2,tx); |
2283 | fiy2 = _mm_add_ps(fiy2,ty); |
2284 | fiz2 = _mm_add_ps(fiz2,tz); |
2285 | |
2286 | fjx3 = _mm_add_ps(fjx3,tx); |
2287 | fjy3 = _mm_add_ps(fjy3,ty); |
2288 | fjz3 = _mm_add_ps(fjz3,tz); |
2289 | |
2290 | /************************** |
2291 | * CALCULATE INTERACTIONS * |
2292 | **************************/ |
2293 | |
2294 | r31 = _mm_mul_ps(rsq31,rinv31); |
2295 | r31 = _mm_andnot_ps(dummy_mask,r31); |
2296 | |
2297 | /* EWALD ELECTROSTATICS */ |
2298 | |
2299 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2300 | ewrt = _mm_mul_ps(r31,ewtabscale); |
2301 | ewitab = _mm_cvttps_epi32(ewrt); |
2302 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2303 | 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];})), |
2304 | 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];})), |
2305 | &ewtabF,&ewtabFn); |
2306 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2307 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
2308 | |
2309 | fscal = felec; |
2310 | |
2311 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2312 | |
2313 | /* Calculate temporary vectorial force */ |
2314 | tx = _mm_mul_ps(fscal,dx31); |
2315 | ty = _mm_mul_ps(fscal,dy31); |
2316 | tz = _mm_mul_ps(fscal,dz31); |
2317 | |
2318 | /* Update vectorial force */ |
2319 | fix3 = _mm_add_ps(fix3,tx); |
2320 | fiy3 = _mm_add_ps(fiy3,ty); |
2321 | fiz3 = _mm_add_ps(fiz3,tz); |
2322 | |
2323 | fjx1 = _mm_add_ps(fjx1,tx); |
2324 | fjy1 = _mm_add_ps(fjy1,ty); |
2325 | fjz1 = _mm_add_ps(fjz1,tz); |
2326 | |
2327 | /************************** |
2328 | * CALCULATE INTERACTIONS * |
2329 | **************************/ |
2330 | |
2331 | r32 = _mm_mul_ps(rsq32,rinv32); |
2332 | r32 = _mm_andnot_ps(dummy_mask,r32); |
2333 | |
2334 | /* EWALD ELECTROSTATICS */ |
2335 | |
2336 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2337 | ewrt = _mm_mul_ps(r32,ewtabscale); |
2338 | ewitab = _mm_cvttps_epi32(ewrt); |
2339 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2340 | 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];})), |
2341 | 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];})), |
2342 | &ewtabF,&ewtabFn); |
2343 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2344 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
2345 | |
2346 | fscal = felec; |
2347 | |
2348 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2349 | |
2350 | /* Calculate temporary vectorial force */ |
2351 | tx = _mm_mul_ps(fscal,dx32); |
2352 | ty = _mm_mul_ps(fscal,dy32); |
2353 | tz = _mm_mul_ps(fscal,dz32); |
2354 | |
2355 | /* Update vectorial force */ |
2356 | fix3 = _mm_add_ps(fix3,tx); |
2357 | fiy3 = _mm_add_ps(fiy3,ty); |
2358 | fiz3 = _mm_add_ps(fiz3,tz); |
2359 | |
2360 | fjx2 = _mm_add_ps(fjx2,tx); |
2361 | fjy2 = _mm_add_ps(fjy2,ty); |
2362 | fjz2 = _mm_add_ps(fjz2,tz); |
2363 | |
2364 | /************************** |
2365 | * CALCULATE INTERACTIONS * |
2366 | **************************/ |
2367 | |
2368 | r33 = _mm_mul_ps(rsq33,rinv33); |
2369 | r33 = _mm_andnot_ps(dummy_mask,r33); |
2370 | |
2371 | /* EWALD ELECTROSTATICS */ |
2372 | |
2373 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2374 | ewrt = _mm_mul_ps(r33,ewtabscale); |
2375 | ewitab = _mm_cvttps_epi32(ewrt); |
2376 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2377 | 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];})), |
2378 | 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];})), |
2379 | &ewtabF,&ewtabFn); |
2380 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2381 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
2382 | |
2383 | fscal = felec; |
2384 | |
2385 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2386 | |
2387 | /* Calculate temporary vectorial force */ |
2388 | tx = _mm_mul_ps(fscal,dx33); |
2389 | ty = _mm_mul_ps(fscal,dy33); |
2390 | tz = _mm_mul_ps(fscal,dz33); |
2391 | |
2392 | /* Update vectorial force */ |
2393 | fix3 = _mm_add_ps(fix3,tx); |
2394 | fiy3 = _mm_add_ps(fiy3,ty); |
2395 | fiz3 = _mm_add_ps(fiz3,tz); |
2396 | |
2397 | fjx3 = _mm_add_ps(fjx3,tx); |
2398 | fjy3 = _mm_add_ps(fjy3,ty); |
2399 | fjz3 = _mm_add_ps(fjz3,tz); |
2400 | |
2401 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2402 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2403 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2404 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2405 | |
2406 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2407 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
2408 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
2409 | |
2410 | /* Inner loop uses 363 flops */ |
2411 | } |
2412 | |
2413 | /* End of innermost loop */ |
2414 | |
2415 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
2416 | f+i_coord_offset,fshift+i_shift_offset); |
2417 | |
2418 | /* Increment number of inner iterations */ |
2419 | inneriter += j_index_end - j_index_start; |
2420 | |
2421 | /* Outer loop uses 24 flops */ |
2422 | } |
2423 | |
2424 | /* Increment number of outer iterations */ |
2425 | outeriter += nri; |
2426 | |
2427 | /* Update outer/inner flops */ |
2428 | |
2429 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*363)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*24 + inneriter *363; |
2430 | } |