File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_sse4_1_single.c |
Location: | line 184, column 5 |
Description: | Value stored to 'j_coord_offsetD' 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 |
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13 | * |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
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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_ElecEwSh_VdwLJSh_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_ElecEwSh_VdwLJSh_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); |
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 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
172 | rcutoff_scalar = fr->rcoulomb; |
173 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
174 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
175 | |
176 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
177 | rvdw = _mm_set1_ps(fr->rvdw); |
178 | |
179 | /* Avoid stupid compiler warnings */ |
180 | jnrA = jnrB = jnrC = jnrD = 0; |
181 | j_coord_offsetA = 0; |
182 | j_coord_offsetB = 0; |
183 | j_coord_offsetC = 0; |
184 | j_coord_offsetD = 0; |
Value stored to 'j_coord_offsetD' is never read | |
185 | |
186 | outeriter = 0; |
187 | inneriter = 0; |
188 | |
189 | for(iidx=0;iidx<4*DIM3;iidx++) |
190 | { |
191 | scratch[iidx] = 0.0; |
192 | } |
193 | |
194 | /* Start outer loop over neighborlists */ |
195 | for(iidx=0; iidx<nri; iidx++) |
196 | { |
197 | /* Load shift vector for this list */ |
198 | i_shift_offset = DIM3*shiftidx[iidx]; |
199 | |
200 | /* Load limits for loop over neighbors */ |
201 | j_index_start = jindex[iidx]; |
202 | j_index_end = jindex[iidx+1]; |
203 | |
204 | /* Get outer coordinate index */ |
205 | inr = iinr[iidx]; |
206 | i_coord_offset = DIM3*inr; |
207 | |
208 | /* Load i particle coords and add shift vector */ |
209 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
210 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
211 | |
212 | fix0 = _mm_setzero_ps(); |
213 | fiy0 = _mm_setzero_ps(); |
214 | fiz0 = _mm_setzero_ps(); |
215 | fix1 = _mm_setzero_ps(); |
216 | fiy1 = _mm_setzero_ps(); |
217 | fiz1 = _mm_setzero_ps(); |
218 | fix2 = _mm_setzero_ps(); |
219 | fiy2 = _mm_setzero_ps(); |
220 | fiz2 = _mm_setzero_ps(); |
221 | fix3 = _mm_setzero_ps(); |
222 | fiy3 = _mm_setzero_ps(); |
223 | fiz3 = _mm_setzero_ps(); |
224 | |
225 | /* Reset potential sums */ |
226 | velecsum = _mm_setzero_ps(); |
227 | vvdwsum = _mm_setzero_ps(); |
228 | |
229 | /* Start inner kernel loop */ |
230 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
231 | { |
232 | |
233 | /* Get j neighbor index, and coordinate index */ |
234 | jnrA = jjnr[jidx]; |
235 | jnrB = jjnr[jidx+1]; |
236 | jnrC = jjnr[jidx+2]; |
237 | jnrD = jjnr[jidx+3]; |
238 | j_coord_offsetA = DIM3*jnrA; |
239 | j_coord_offsetB = DIM3*jnrB; |
240 | j_coord_offsetC = DIM3*jnrC; |
241 | j_coord_offsetD = DIM3*jnrD; |
242 | |
243 | /* load j atom coordinates */ |
244 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
245 | x+j_coord_offsetC,x+j_coord_offsetD, |
246 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
247 | &jy2,&jz2,&jx3,&jy3,&jz3); |
248 | |
249 | /* Calculate displacement vector */ |
250 | dx00 = _mm_sub_ps(ix0,jx0); |
251 | dy00 = _mm_sub_ps(iy0,jy0); |
252 | dz00 = _mm_sub_ps(iz0,jz0); |
253 | dx11 = _mm_sub_ps(ix1,jx1); |
254 | dy11 = _mm_sub_ps(iy1,jy1); |
255 | dz11 = _mm_sub_ps(iz1,jz1); |
256 | dx12 = _mm_sub_ps(ix1,jx2); |
257 | dy12 = _mm_sub_ps(iy1,jy2); |
258 | dz12 = _mm_sub_ps(iz1,jz2); |
259 | dx13 = _mm_sub_ps(ix1,jx3); |
260 | dy13 = _mm_sub_ps(iy1,jy3); |
261 | dz13 = _mm_sub_ps(iz1,jz3); |
262 | dx21 = _mm_sub_ps(ix2,jx1); |
263 | dy21 = _mm_sub_ps(iy2,jy1); |
264 | dz21 = _mm_sub_ps(iz2,jz1); |
265 | dx22 = _mm_sub_ps(ix2,jx2); |
266 | dy22 = _mm_sub_ps(iy2,jy2); |
267 | dz22 = _mm_sub_ps(iz2,jz2); |
268 | dx23 = _mm_sub_ps(ix2,jx3); |
269 | dy23 = _mm_sub_ps(iy2,jy3); |
270 | dz23 = _mm_sub_ps(iz2,jz3); |
271 | dx31 = _mm_sub_ps(ix3,jx1); |
272 | dy31 = _mm_sub_ps(iy3,jy1); |
273 | dz31 = _mm_sub_ps(iz3,jz1); |
274 | dx32 = _mm_sub_ps(ix3,jx2); |
275 | dy32 = _mm_sub_ps(iy3,jy2); |
276 | dz32 = _mm_sub_ps(iz3,jz2); |
277 | dx33 = _mm_sub_ps(ix3,jx3); |
278 | dy33 = _mm_sub_ps(iy3,jy3); |
279 | dz33 = _mm_sub_ps(iz3,jz3); |
280 | |
281 | /* Calculate squared distance and things based on it */ |
282 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
283 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
284 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
285 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
286 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
287 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
288 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
289 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
290 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
291 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
292 | |
293 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
294 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
295 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
296 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
297 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
298 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
299 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
300 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
301 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
302 | |
303 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
304 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
305 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
306 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
307 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
308 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
309 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
310 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
311 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
312 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
313 | |
314 | fjx0 = _mm_setzero_ps(); |
315 | fjy0 = _mm_setzero_ps(); |
316 | fjz0 = _mm_setzero_ps(); |
317 | fjx1 = _mm_setzero_ps(); |
318 | fjy1 = _mm_setzero_ps(); |
319 | fjz1 = _mm_setzero_ps(); |
320 | fjx2 = _mm_setzero_ps(); |
321 | fjy2 = _mm_setzero_ps(); |
322 | fjz2 = _mm_setzero_ps(); |
323 | fjx3 = _mm_setzero_ps(); |
324 | fjy3 = _mm_setzero_ps(); |
325 | fjz3 = _mm_setzero_ps(); |
326 | |
327 | /************************** |
328 | * CALCULATE INTERACTIONS * |
329 | **************************/ |
330 | |
331 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
332 | { |
333 | |
334 | /* LENNARD-JONES DISPERSION/REPULSION */ |
335 | |
336 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
337 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
338 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
339 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) , |
340 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
341 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
342 | |
343 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
344 | |
345 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
346 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
347 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
348 | |
349 | fscal = fvdw; |
350 | |
351 | fscal = _mm_and_ps(fscal,cutoff_mask); |
352 | |
353 | /* Calculate temporary vectorial force */ |
354 | tx = _mm_mul_ps(fscal,dx00); |
355 | ty = _mm_mul_ps(fscal,dy00); |
356 | tz = _mm_mul_ps(fscal,dz00); |
357 | |
358 | /* Update vectorial force */ |
359 | fix0 = _mm_add_ps(fix0,tx); |
360 | fiy0 = _mm_add_ps(fiy0,ty); |
361 | fiz0 = _mm_add_ps(fiz0,tz); |
362 | |
363 | fjx0 = _mm_add_ps(fjx0,tx); |
364 | fjy0 = _mm_add_ps(fjy0,ty); |
365 | fjz0 = _mm_add_ps(fjz0,tz); |
366 | |
367 | } |
368 | |
369 | /************************** |
370 | * CALCULATE INTERACTIONS * |
371 | **************************/ |
372 | |
373 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
374 | { |
375 | |
376 | r11 = _mm_mul_ps(rsq11,rinv11); |
377 | |
378 | /* EWALD ELECTROSTATICS */ |
379 | |
380 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
381 | ewrt = _mm_mul_ps(r11,ewtabscale); |
382 | ewitab = _mm_cvttps_epi32(ewrt); |
383 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
384 | ewitab = _mm_slli_epi32(ewitab,2); |
385 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
386 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
387 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
388 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
389 | _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); |
390 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
391 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
392 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec)); |
393 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
394 | |
395 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
396 | |
397 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
398 | velec = _mm_and_ps(velec,cutoff_mask); |
399 | velecsum = _mm_add_ps(velecsum,velec); |
400 | |
401 | fscal = felec; |
402 | |
403 | fscal = _mm_and_ps(fscal,cutoff_mask); |
404 | |
405 | /* Calculate temporary vectorial force */ |
406 | tx = _mm_mul_ps(fscal,dx11); |
407 | ty = _mm_mul_ps(fscal,dy11); |
408 | tz = _mm_mul_ps(fscal,dz11); |
409 | |
410 | /* Update vectorial force */ |
411 | fix1 = _mm_add_ps(fix1,tx); |
412 | fiy1 = _mm_add_ps(fiy1,ty); |
413 | fiz1 = _mm_add_ps(fiz1,tz); |
414 | |
415 | fjx1 = _mm_add_ps(fjx1,tx); |
416 | fjy1 = _mm_add_ps(fjy1,ty); |
417 | fjz1 = _mm_add_ps(fjz1,tz); |
418 | |
419 | } |
420 | |
421 | /************************** |
422 | * CALCULATE INTERACTIONS * |
423 | **************************/ |
424 | |
425 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
426 | { |
427 | |
428 | r12 = _mm_mul_ps(rsq12,rinv12); |
429 | |
430 | /* EWALD ELECTROSTATICS */ |
431 | |
432 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
433 | ewrt = _mm_mul_ps(r12,ewtabscale); |
434 | ewitab = _mm_cvttps_epi32(ewrt); |
435 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
436 | ewitab = _mm_slli_epi32(ewitab,2); |
437 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
438 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
439 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
440 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
441 | _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); |
442 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
443 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
444 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec)); |
445 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
446 | |
447 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
448 | |
449 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
450 | velec = _mm_and_ps(velec,cutoff_mask); |
451 | velecsum = _mm_add_ps(velecsum,velec); |
452 | |
453 | fscal = felec; |
454 | |
455 | fscal = _mm_and_ps(fscal,cutoff_mask); |
456 | |
457 | /* Calculate temporary vectorial force */ |
458 | tx = _mm_mul_ps(fscal,dx12); |
459 | ty = _mm_mul_ps(fscal,dy12); |
460 | tz = _mm_mul_ps(fscal,dz12); |
461 | |
462 | /* Update vectorial force */ |
463 | fix1 = _mm_add_ps(fix1,tx); |
464 | fiy1 = _mm_add_ps(fiy1,ty); |
465 | fiz1 = _mm_add_ps(fiz1,tz); |
466 | |
467 | fjx2 = _mm_add_ps(fjx2,tx); |
468 | fjy2 = _mm_add_ps(fjy2,ty); |
469 | fjz2 = _mm_add_ps(fjz2,tz); |
470 | |
471 | } |
472 | |
473 | /************************** |
474 | * CALCULATE INTERACTIONS * |
475 | **************************/ |
476 | |
477 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
478 | { |
479 | |
480 | r13 = _mm_mul_ps(rsq13,rinv13); |
481 | |
482 | /* EWALD ELECTROSTATICS */ |
483 | |
484 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
485 | ewrt = _mm_mul_ps(r13,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(qq13,_mm_sub_ps(_mm_sub_ps(rinv13,sh_ewald),velec)); |
497 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
498 | |
499 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
500 | |
501 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
502 | velec = _mm_and_ps(velec,cutoff_mask); |
503 | velecsum = _mm_add_ps(velecsum,velec); |
504 | |
505 | fscal = felec; |
506 | |
507 | fscal = _mm_and_ps(fscal,cutoff_mask); |
508 | |
509 | /* Calculate temporary vectorial force */ |
510 | tx = _mm_mul_ps(fscal,dx13); |
511 | ty = _mm_mul_ps(fscal,dy13); |
512 | tz = _mm_mul_ps(fscal,dz13); |
513 | |
514 | /* Update vectorial force */ |
515 | fix1 = _mm_add_ps(fix1,tx); |
516 | fiy1 = _mm_add_ps(fiy1,ty); |
517 | fiz1 = _mm_add_ps(fiz1,tz); |
518 | |
519 | fjx3 = _mm_add_ps(fjx3,tx); |
520 | fjy3 = _mm_add_ps(fjy3,ty); |
521 | fjz3 = _mm_add_ps(fjz3,tz); |
522 | |
523 | } |
524 | |
525 | /************************** |
526 | * CALCULATE INTERACTIONS * |
527 | **************************/ |
528 | |
529 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
530 | { |
531 | |
532 | r21 = _mm_mul_ps(rsq21,rinv21); |
533 | |
534 | /* EWALD ELECTROSTATICS */ |
535 | |
536 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
537 | ewrt = _mm_mul_ps(r21,ewtabscale); |
538 | ewitab = _mm_cvttps_epi32(ewrt); |
539 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
540 | ewitab = _mm_slli_epi32(ewitab,2); |
541 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
542 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
543 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
544 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
545 | _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); |
546 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
547 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
548 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec)); |
549 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
550 | |
551 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
552 | |
553 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
554 | velec = _mm_and_ps(velec,cutoff_mask); |
555 | velecsum = _mm_add_ps(velecsum,velec); |
556 | |
557 | fscal = felec; |
558 | |
559 | fscal = _mm_and_ps(fscal,cutoff_mask); |
560 | |
561 | /* Calculate temporary vectorial force */ |
562 | tx = _mm_mul_ps(fscal,dx21); |
563 | ty = _mm_mul_ps(fscal,dy21); |
564 | tz = _mm_mul_ps(fscal,dz21); |
565 | |
566 | /* Update vectorial force */ |
567 | fix2 = _mm_add_ps(fix2,tx); |
568 | fiy2 = _mm_add_ps(fiy2,ty); |
569 | fiz2 = _mm_add_ps(fiz2,tz); |
570 | |
571 | fjx1 = _mm_add_ps(fjx1,tx); |
572 | fjy1 = _mm_add_ps(fjy1,ty); |
573 | fjz1 = _mm_add_ps(fjz1,tz); |
574 | |
575 | } |
576 | |
577 | /************************** |
578 | * CALCULATE INTERACTIONS * |
579 | **************************/ |
580 | |
581 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
582 | { |
583 | |
584 | r22 = _mm_mul_ps(rsq22,rinv22); |
585 | |
586 | /* EWALD ELECTROSTATICS */ |
587 | |
588 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
589 | ewrt = _mm_mul_ps(r22,ewtabscale); |
590 | ewitab = _mm_cvttps_epi32(ewrt); |
591 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
592 | ewitab = _mm_slli_epi32(ewitab,2); |
593 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
594 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
595 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
596 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
597 | _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); |
598 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
599 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
600 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec)); |
601 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
602 | |
603 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
604 | |
605 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
606 | velec = _mm_and_ps(velec,cutoff_mask); |
607 | velecsum = _mm_add_ps(velecsum,velec); |
608 | |
609 | fscal = felec; |
610 | |
611 | fscal = _mm_and_ps(fscal,cutoff_mask); |
612 | |
613 | /* Calculate temporary vectorial force */ |
614 | tx = _mm_mul_ps(fscal,dx22); |
615 | ty = _mm_mul_ps(fscal,dy22); |
616 | tz = _mm_mul_ps(fscal,dz22); |
617 | |
618 | /* Update vectorial force */ |
619 | fix2 = _mm_add_ps(fix2,tx); |
620 | fiy2 = _mm_add_ps(fiy2,ty); |
621 | fiz2 = _mm_add_ps(fiz2,tz); |
622 | |
623 | fjx2 = _mm_add_ps(fjx2,tx); |
624 | fjy2 = _mm_add_ps(fjy2,ty); |
625 | fjz2 = _mm_add_ps(fjz2,tz); |
626 | |
627 | } |
628 | |
629 | /************************** |
630 | * CALCULATE INTERACTIONS * |
631 | **************************/ |
632 | |
633 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
634 | { |
635 | |
636 | r23 = _mm_mul_ps(rsq23,rinv23); |
637 | |
638 | /* EWALD ELECTROSTATICS */ |
639 | |
640 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
641 | ewrt = _mm_mul_ps(r23,ewtabscale); |
642 | ewitab = _mm_cvttps_epi32(ewrt); |
643 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
644 | ewitab = _mm_slli_epi32(ewitab,2); |
645 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
646 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
647 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
648 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
649 | _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); |
650 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
651 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
652 | velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_sub_ps(rinv23,sh_ewald),velec)); |
653 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
654 | |
655 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
656 | |
657 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
658 | velec = _mm_and_ps(velec,cutoff_mask); |
659 | velecsum = _mm_add_ps(velecsum,velec); |
660 | |
661 | fscal = felec; |
662 | |
663 | fscal = _mm_and_ps(fscal,cutoff_mask); |
664 | |
665 | /* Calculate temporary vectorial force */ |
666 | tx = _mm_mul_ps(fscal,dx23); |
667 | ty = _mm_mul_ps(fscal,dy23); |
668 | tz = _mm_mul_ps(fscal,dz23); |
669 | |
670 | /* Update vectorial force */ |
671 | fix2 = _mm_add_ps(fix2,tx); |
672 | fiy2 = _mm_add_ps(fiy2,ty); |
673 | fiz2 = _mm_add_ps(fiz2,tz); |
674 | |
675 | fjx3 = _mm_add_ps(fjx3,tx); |
676 | fjy3 = _mm_add_ps(fjy3,ty); |
677 | fjz3 = _mm_add_ps(fjz3,tz); |
678 | |
679 | } |
680 | |
681 | /************************** |
682 | * CALCULATE INTERACTIONS * |
683 | **************************/ |
684 | |
685 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
686 | { |
687 | |
688 | r31 = _mm_mul_ps(rsq31,rinv31); |
689 | |
690 | /* EWALD ELECTROSTATICS */ |
691 | |
692 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
693 | ewrt = _mm_mul_ps(r31,ewtabscale); |
694 | ewitab = _mm_cvttps_epi32(ewrt); |
695 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
696 | ewitab = _mm_slli_epi32(ewitab,2); |
697 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
698 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
699 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
700 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
701 | _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); |
702 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
703 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
704 | velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_sub_ps(rinv31,sh_ewald),velec)); |
705 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
706 | |
707 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
708 | |
709 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
710 | velec = _mm_and_ps(velec,cutoff_mask); |
711 | velecsum = _mm_add_ps(velecsum,velec); |
712 | |
713 | fscal = felec; |
714 | |
715 | fscal = _mm_and_ps(fscal,cutoff_mask); |
716 | |
717 | /* Calculate temporary vectorial force */ |
718 | tx = _mm_mul_ps(fscal,dx31); |
719 | ty = _mm_mul_ps(fscal,dy31); |
720 | tz = _mm_mul_ps(fscal,dz31); |
721 | |
722 | /* Update vectorial force */ |
723 | fix3 = _mm_add_ps(fix3,tx); |
724 | fiy3 = _mm_add_ps(fiy3,ty); |
725 | fiz3 = _mm_add_ps(fiz3,tz); |
726 | |
727 | fjx1 = _mm_add_ps(fjx1,tx); |
728 | fjy1 = _mm_add_ps(fjy1,ty); |
729 | fjz1 = _mm_add_ps(fjz1,tz); |
730 | |
731 | } |
732 | |
733 | /************************** |
734 | * CALCULATE INTERACTIONS * |
735 | **************************/ |
736 | |
737 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
738 | { |
739 | |
740 | r32 = _mm_mul_ps(rsq32,rinv32); |
741 | |
742 | /* EWALD ELECTROSTATICS */ |
743 | |
744 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
745 | ewrt = _mm_mul_ps(r32,ewtabscale); |
746 | ewitab = _mm_cvttps_epi32(ewrt); |
747 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
748 | ewitab = _mm_slli_epi32(ewitab,2); |
749 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
750 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
751 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
752 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
753 | _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); |
754 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
755 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
756 | velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_sub_ps(rinv32,sh_ewald),velec)); |
757 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
758 | |
759 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
760 | |
761 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
762 | velec = _mm_and_ps(velec,cutoff_mask); |
763 | velecsum = _mm_add_ps(velecsum,velec); |
764 | |
765 | fscal = felec; |
766 | |
767 | fscal = _mm_and_ps(fscal,cutoff_mask); |
768 | |
769 | /* Calculate temporary vectorial force */ |
770 | tx = _mm_mul_ps(fscal,dx32); |
771 | ty = _mm_mul_ps(fscal,dy32); |
772 | tz = _mm_mul_ps(fscal,dz32); |
773 | |
774 | /* Update vectorial force */ |
775 | fix3 = _mm_add_ps(fix3,tx); |
776 | fiy3 = _mm_add_ps(fiy3,ty); |
777 | fiz3 = _mm_add_ps(fiz3,tz); |
778 | |
779 | fjx2 = _mm_add_ps(fjx2,tx); |
780 | fjy2 = _mm_add_ps(fjy2,ty); |
781 | fjz2 = _mm_add_ps(fjz2,tz); |
782 | |
783 | } |
784 | |
785 | /************************** |
786 | * CALCULATE INTERACTIONS * |
787 | **************************/ |
788 | |
789 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
790 | { |
791 | |
792 | r33 = _mm_mul_ps(rsq33,rinv33); |
793 | |
794 | /* EWALD ELECTROSTATICS */ |
795 | |
796 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
797 | ewrt = _mm_mul_ps(r33,ewtabscale); |
798 | ewitab = _mm_cvttps_epi32(ewrt); |
799 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
800 | ewitab = _mm_slli_epi32(ewitab,2); |
801 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
802 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
803 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
804 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
805 | _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); |
806 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
807 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
808 | velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_sub_ps(rinv33,sh_ewald),velec)); |
809 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
810 | |
811 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
812 | |
813 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
814 | velec = _mm_and_ps(velec,cutoff_mask); |
815 | velecsum = _mm_add_ps(velecsum,velec); |
816 | |
817 | fscal = felec; |
818 | |
819 | fscal = _mm_and_ps(fscal,cutoff_mask); |
820 | |
821 | /* Calculate temporary vectorial force */ |
822 | tx = _mm_mul_ps(fscal,dx33); |
823 | ty = _mm_mul_ps(fscal,dy33); |
824 | tz = _mm_mul_ps(fscal,dz33); |
825 | |
826 | /* Update vectorial force */ |
827 | fix3 = _mm_add_ps(fix3,tx); |
828 | fiy3 = _mm_add_ps(fiy3,ty); |
829 | fiz3 = _mm_add_ps(fiz3,tz); |
830 | |
831 | fjx3 = _mm_add_ps(fjx3,tx); |
832 | fjy3 = _mm_add_ps(fjy3,ty); |
833 | fjz3 = _mm_add_ps(fjz3,tz); |
834 | |
835 | } |
836 | |
837 | fjptrA = f+j_coord_offsetA; |
838 | fjptrB = f+j_coord_offsetB; |
839 | fjptrC = f+j_coord_offsetC; |
840 | fjptrD = f+j_coord_offsetD; |
841 | |
842 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
843 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
844 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
845 | |
846 | /* Inner loop uses 458 flops */ |
847 | } |
848 | |
849 | if(jidx<j_index_end) |
850 | { |
851 | |
852 | /* Get j neighbor index, and coordinate index */ |
853 | jnrlistA = jjnr[jidx]; |
854 | jnrlistB = jjnr[jidx+1]; |
855 | jnrlistC = jjnr[jidx+2]; |
856 | jnrlistD = jjnr[jidx+3]; |
857 | /* Sign of each element will be negative for non-real atoms. |
858 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
859 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
860 | */ |
861 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
862 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
863 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
864 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
865 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
866 | j_coord_offsetA = DIM3*jnrA; |
867 | j_coord_offsetB = DIM3*jnrB; |
868 | j_coord_offsetC = DIM3*jnrC; |
869 | j_coord_offsetD = DIM3*jnrD; |
870 | |
871 | /* load j atom coordinates */ |
872 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
873 | x+j_coord_offsetC,x+j_coord_offsetD, |
874 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
875 | &jy2,&jz2,&jx3,&jy3,&jz3); |
876 | |
877 | /* Calculate displacement vector */ |
878 | dx00 = _mm_sub_ps(ix0,jx0); |
879 | dy00 = _mm_sub_ps(iy0,jy0); |
880 | dz00 = _mm_sub_ps(iz0,jz0); |
881 | dx11 = _mm_sub_ps(ix1,jx1); |
882 | dy11 = _mm_sub_ps(iy1,jy1); |
883 | dz11 = _mm_sub_ps(iz1,jz1); |
884 | dx12 = _mm_sub_ps(ix1,jx2); |
885 | dy12 = _mm_sub_ps(iy1,jy2); |
886 | dz12 = _mm_sub_ps(iz1,jz2); |
887 | dx13 = _mm_sub_ps(ix1,jx3); |
888 | dy13 = _mm_sub_ps(iy1,jy3); |
889 | dz13 = _mm_sub_ps(iz1,jz3); |
890 | dx21 = _mm_sub_ps(ix2,jx1); |
891 | dy21 = _mm_sub_ps(iy2,jy1); |
892 | dz21 = _mm_sub_ps(iz2,jz1); |
893 | dx22 = _mm_sub_ps(ix2,jx2); |
894 | dy22 = _mm_sub_ps(iy2,jy2); |
895 | dz22 = _mm_sub_ps(iz2,jz2); |
896 | dx23 = _mm_sub_ps(ix2,jx3); |
897 | dy23 = _mm_sub_ps(iy2,jy3); |
898 | dz23 = _mm_sub_ps(iz2,jz3); |
899 | dx31 = _mm_sub_ps(ix3,jx1); |
900 | dy31 = _mm_sub_ps(iy3,jy1); |
901 | dz31 = _mm_sub_ps(iz3,jz1); |
902 | dx32 = _mm_sub_ps(ix3,jx2); |
903 | dy32 = _mm_sub_ps(iy3,jy2); |
904 | dz32 = _mm_sub_ps(iz3,jz2); |
905 | dx33 = _mm_sub_ps(ix3,jx3); |
906 | dy33 = _mm_sub_ps(iy3,jy3); |
907 | dz33 = _mm_sub_ps(iz3,jz3); |
908 | |
909 | /* Calculate squared distance and things based on it */ |
910 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
911 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
912 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
913 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
914 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
915 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
916 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
917 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
918 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
919 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
920 | |
921 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
922 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
923 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
924 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
925 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
926 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
927 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
928 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
929 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
930 | |
931 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
932 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
933 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
934 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
935 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
936 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
937 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
938 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
939 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
940 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
941 | |
942 | fjx0 = _mm_setzero_ps(); |
943 | fjy0 = _mm_setzero_ps(); |
944 | fjz0 = _mm_setzero_ps(); |
945 | fjx1 = _mm_setzero_ps(); |
946 | fjy1 = _mm_setzero_ps(); |
947 | fjz1 = _mm_setzero_ps(); |
948 | fjx2 = _mm_setzero_ps(); |
949 | fjy2 = _mm_setzero_ps(); |
950 | fjz2 = _mm_setzero_ps(); |
951 | fjx3 = _mm_setzero_ps(); |
952 | fjy3 = _mm_setzero_ps(); |
953 | fjz3 = _mm_setzero_ps(); |
954 | |
955 | /************************** |
956 | * CALCULATE INTERACTIONS * |
957 | **************************/ |
958 | |
959 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
960 | { |
961 | |
962 | /* LENNARD-JONES DISPERSION/REPULSION */ |
963 | |
964 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
965 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
966 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
967 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) , |
968 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth)); |
969 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
970 | |
971 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
972 | |
973 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
974 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
975 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
976 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
977 | |
978 | fscal = fvdw; |
979 | |
980 | fscal = _mm_and_ps(fscal,cutoff_mask); |
981 | |
982 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
983 | |
984 | /* Calculate temporary vectorial force */ |
985 | tx = _mm_mul_ps(fscal,dx00); |
986 | ty = _mm_mul_ps(fscal,dy00); |
987 | tz = _mm_mul_ps(fscal,dz00); |
988 | |
989 | /* Update vectorial force */ |
990 | fix0 = _mm_add_ps(fix0,tx); |
991 | fiy0 = _mm_add_ps(fiy0,ty); |
992 | fiz0 = _mm_add_ps(fiz0,tz); |
993 | |
994 | fjx0 = _mm_add_ps(fjx0,tx); |
995 | fjy0 = _mm_add_ps(fjy0,ty); |
996 | fjz0 = _mm_add_ps(fjz0,tz); |
997 | |
998 | } |
999 | |
1000 | /************************** |
1001 | * CALCULATE INTERACTIONS * |
1002 | **************************/ |
1003 | |
1004 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1005 | { |
1006 | |
1007 | r11 = _mm_mul_ps(rsq11,rinv11); |
1008 | r11 = _mm_andnot_ps(dummy_mask,r11); |
1009 | |
1010 | /* EWALD ELECTROSTATICS */ |
1011 | |
1012 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1013 | ewrt = _mm_mul_ps(r11,ewtabscale); |
1014 | ewitab = _mm_cvttps_epi32(ewrt); |
1015 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1016 | ewitab = _mm_slli_epi32(ewitab,2); |
1017 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1018 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1019 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1020 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1021 | _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); |
1022 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1023 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1024 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec)); |
1025 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
1026 | |
1027 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1028 | |
1029 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1030 | velec = _mm_and_ps(velec,cutoff_mask); |
1031 | velec = _mm_andnot_ps(dummy_mask,velec); |
1032 | velecsum = _mm_add_ps(velecsum,velec); |
1033 | |
1034 | fscal = felec; |
1035 | |
1036 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1037 | |
1038 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1039 | |
1040 | /* Calculate temporary vectorial force */ |
1041 | tx = _mm_mul_ps(fscal,dx11); |
1042 | ty = _mm_mul_ps(fscal,dy11); |
1043 | tz = _mm_mul_ps(fscal,dz11); |
1044 | |
1045 | /* Update vectorial force */ |
1046 | fix1 = _mm_add_ps(fix1,tx); |
1047 | fiy1 = _mm_add_ps(fiy1,ty); |
1048 | fiz1 = _mm_add_ps(fiz1,tz); |
1049 | |
1050 | fjx1 = _mm_add_ps(fjx1,tx); |
1051 | fjy1 = _mm_add_ps(fjy1,ty); |
1052 | fjz1 = _mm_add_ps(fjz1,tz); |
1053 | |
1054 | } |
1055 | |
1056 | /************************** |
1057 | * CALCULATE INTERACTIONS * |
1058 | **************************/ |
1059 | |
1060 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1061 | { |
1062 | |
1063 | r12 = _mm_mul_ps(rsq12,rinv12); |
1064 | r12 = _mm_andnot_ps(dummy_mask,r12); |
1065 | |
1066 | /* EWALD ELECTROSTATICS */ |
1067 | |
1068 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1069 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1070 | ewitab = _mm_cvttps_epi32(ewrt); |
1071 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1072 | ewitab = _mm_slli_epi32(ewitab,2); |
1073 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1074 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1075 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1076 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1077 | _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); |
1078 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1079 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1080 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec)); |
1081 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1082 | |
1083 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1084 | |
1085 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1086 | velec = _mm_and_ps(velec,cutoff_mask); |
1087 | velec = _mm_andnot_ps(dummy_mask,velec); |
1088 | velecsum = _mm_add_ps(velecsum,velec); |
1089 | |
1090 | fscal = felec; |
1091 | |
1092 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1093 | |
1094 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1095 | |
1096 | /* Calculate temporary vectorial force */ |
1097 | tx = _mm_mul_ps(fscal,dx12); |
1098 | ty = _mm_mul_ps(fscal,dy12); |
1099 | tz = _mm_mul_ps(fscal,dz12); |
1100 | |
1101 | /* Update vectorial force */ |
1102 | fix1 = _mm_add_ps(fix1,tx); |
1103 | fiy1 = _mm_add_ps(fiy1,ty); |
1104 | fiz1 = _mm_add_ps(fiz1,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 | |
1112 | /************************** |
1113 | * CALCULATE INTERACTIONS * |
1114 | **************************/ |
1115 | |
1116 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
1117 | { |
1118 | |
1119 | r13 = _mm_mul_ps(rsq13,rinv13); |
1120 | r13 = _mm_andnot_ps(dummy_mask,r13); |
1121 | |
1122 | /* EWALD ELECTROSTATICS */ |
1123 | |
1124 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1125 | ewrt = _mm_mul_ps(r13,ewtabscale); |
1126 | ewitab = _mm_cvttps_epi32(ewrt); |
1127 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1128 | ewitab = _mm_slli_epi32(ewitab,2); |
1129 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1130 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1131 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1132 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1133 | _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); |
1134 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1135 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1136 | velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_sub_ps(rinv13,sh_ewald),velec)); |
1137 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
1138 | |
1139 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
1140 | |
1141 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1142 | velec = _mm_and_ps(velec,cutoff_mask); |
1143 | velec = _mm_andnot_ps(dummy_mask,velec); |
1144 | velecsum = _mm_add_ps(velecsum,velec); |
1145 | |
1146 | fscal = felec; |
1147 | |
1148 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1149 | |
1150 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1151 | |
1152 | /* Calculate temporary vectorial force */ |
1153 | tx = _mm_mul_ps(fscal,dx13); |
1154 | ty = _mm_mul_ps(fscal,dy13); |
1155 | tz = _mm_mul_ps(fscal,dz13); |
1156 | |
1157 | /* Update vectorial force */ |
1158 | fix1 = _mm_add_ps(fix1,tx); |
1159 | fiy1 = _mm_add_ps(fiy1,ty); |
1160 | fiz1 = _mm_add_ps(fiz1,tz); |
1161 | |
1162 | fjx3 = _mm_add_ps(fjx3,tx); |
1163 | fjy3 = _mm_add_ps(fjy3,ty); |
1164 | fjz3 = _mm_add_ps(fjz3,tz); |
1165 | |
1166 | } |
1167 | |
1168 | /************************** |
1169 | * CALCULATE INTERACTIONS * |
1170 | **************************/ |
1171 | |
1172 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1173 | { |
1174 | |
1175 | r21 = _mm_mul_ps(rsq21,rinv21); |
1176 | r21 = _mm_andnot_ps(dummy_mask,r21); |
1177 | |
1178 | /* EWALD ELECTROSTATICS */ |
1179 | |
1180 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1181 | ewrt = _mm_mul_ps(r21,ewtabscale); |
1182 | ewitab = _mm_cvttps_epi32(ewrt); |
1183 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1184 | ewitab = _mm_slli_epi32(ewitab,2); |
1185 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1186 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1187 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1188 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1189 | _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); |
1190 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1191 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1192 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec)); |
1193 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
1194 | |
1195 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1196 | |
1197 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1198 | velec = _mm_and_ps(velec,cutoff_mask); |
1199 | velec = _mm_andnot_ps(dummy_mask,velec); |
1200 | velecsum = _mm_add_ps(velecsum,velec); |
1201 | |
1202 | fscal = felec; |
1203 | |
1204 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1205 | |
1206 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1207 | |
1208 | /* Calculate temporary vectorial force */ |
1209 | tx = _mm_mul_ps(fscal,dx21); |
1210 | ty = _mm_mul_ps(fscal,dy21); |
1211 | tz = _mm_mul_ps(fscal,dz21); |
1212 | |
1213 | /* Update vectorial force */ |
1214 | fix2 = _mm_add_ps(fix2,tx); |
1215 | fiy2 = _mm_add_ps(fiy2,ty); |
1216 | fiz2 = _mm_add_ps(fiz2,tz); |
1217 | |
1218 | fjx1 = _mm_add_ps(fjx1,tx); |
1219 | fjy1 = _mm_add_ps(fjy1,ty); |
1220 | fjz1 = _mm_add_ps(fjz1,tz); |
1221 | |
1222 | } |
1223 | |
1224 | /************************** |
1225 | * CALCULATE INTERACTIONS * |
1226 | **************************/ |
1227 | |
1228 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
1229 | { |
1230 | |
1231 | r22 = _mm_mul_ps(rsq22,rinv22); |
1232 | r22 = _mm_andnot_ps(dummy_mask,r22); |
1233 | |
1234 | /* EWALD ELECTROSTATICS */ |
1235 | |
1236 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1237 | ewrt = _mm_mul_ps(r22,ewtabscale); |
1238 | ewitab = _mm_cvttps_epi32(ewrt); |
1239 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1240 | ewitab = _mm_slli_epi32(ewitab,2); |
1241 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1242 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1243 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1244 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1245 | _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); |
1246 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1247 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1248 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec)); |
1249 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
1250 | |
1251 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
1252 | |
1253 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1254 | velec = _mm_and_ps(velec,cutoff_mask); |
1255 | velec = _mm_andnot_ps(dummy_mask,velec); |
1256 | velecsum = _mm_add_ps(velecsum,velec); |
1257 | |
1258 | fscal = felec; |
1259 | |
1260 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1261 | |
1262 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1263 | |
1264 | /* Calculate temporary vectorial force */ |
1265 | tx = _mm_mul_ps(fscal,dx22); |
1266 | ty = _mm_mul_ps(fscal,dy22); |
1267 | tz = _mm_mul_ps(fscal,dz22); |
1268 | |
1269 | /* Update vectorial force */ |
1270 | fix2 = _mm_add_ps(fix2,tx); |
1271 | fiy2 = _mm_add_ps(fiy2,ty); |
1272 | fiz2 = _mm_add_ps(fiz2,tz); |
1273 | |
1274 | fjx2 = _mm_add_ps(fjx2,tx); |
1275 | fjy2 = _mm_add_ps(fjy2,ty); |
1276 | fjz2 = _mm_add_ps(fjz2,tz); |
1277 | |
1278 | } |
1279 | |
1280 | /************************** |
1281 | * CALCULATE INTERACTIONS * |
1282 | **************************/ |
1283 | |
1284 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
1285 | { |
1286 | |
1287 | r23 = _mm_mul_ps(rsq23,rinv23); |
1288 | r23 = _mm_andnot_ps(dummy_mask,r23); |
1289 | |
1290 | /* EWALD ELECTROSTATICS */ |
1291 | |
1292 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1293 | ewrt = _mm_mul_ps(r23,ewtabscale); |
1294 | ewitab = _mm_cvttps_epi32(ewrt); |
1295 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1296 | ewitab = _mm_slli_epi32(ewitab,2); |
1297 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1298 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1299 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1300 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1301 | _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); |
1302 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1303 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1304 | velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_sub_ps(rinv23,sh_ewald),velec)); |
1305 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
1306 | |
1307 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
1308 | |
1309 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1310 | velec = _mm_and_ps(velec,cutoff_mask); |
1311 | velec = _mm_andnot_ps(dummy_mask,velec); |
1312 | velecsum = _mm_add_ps(velecsum,velec); |
1313 | |
1314 | fscal = felec; |
1315 | |
1316 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1317 | |
1318 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1319 | |
1320 | /* Calculate temporary vectorial force */ |
1321 | tx = _mm_mul_ps(fscal,dx23); |
1322 | ty = _mm_mul_ps(fscal,dy23); |
1323 | tz = _mm_mul_ps(fscal,dz23); |
1324 | |
1325 | /* Update vectorial force */ |
1326 | fix2 = _mm_add_ps(fix2,tx); |
1327 | fiy2 = _mm_add_ps(fiy2,ty); |
1328 | fiz2 = _mm_add_ps(fiz2,tz); |
1329 | |
1330 | fjx3 = _mm_add_ps(fjx3,tx); |
1331 | fjy3 = _mm_add_ps(fjy3,ty); |
1332 | fjz3 = _mm_add_ps(fjz3,tz); |
1333 | |
1334 | } |
1335 | |
1336 | /************************** |
1337 | * CALCULATE INTERACTIONS * |
1338 | **************************/ |
1339 | |
1340 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
1341 | { |
1342 | |
1343 | r31 = _mm_mul_ps(rsq31,rinv31); |
1344 | r31 = _mm_andnot_ps(dummy_mask,r31); |
1345 | |
1346 | /* EWALD ELECTROSTATICS */ |
1347 | |
1348 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1349 | ewrt = _mm_mul_ps(r31,ewtabscale); |
1350 | ewitab = _mm_cvttps_epi32(ewrt); |
1351 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1352 | ewitab = _mm_slli_epi32(ewitab,2); |
1353 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1354 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1355 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1356 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1357 | _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); |
1358 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1359 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1360 | velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_sub_ps(rinv31,sh_ewald),velec)); |
1361 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
1362 | |
1363 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
1364 | |
1365 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1366 | velec = _mm_and_ps(velec,cutoff_mask); |
1367 | velec = _mm_andnot_ps(dummy_mask,velec); |
1368 | velecsum = _mm_add_ps(velecsum,velec); |
1369 | |
1370 | fscal = felec; |
1371 | |
1372 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1373 | |
1374 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1375 | |
1376 | /* Calculate temporary vectorial force */ |
1377 | tx = _mm_mul_ps(fscal,dx31); |
1378 | ty = _mm_mul_ps(fscal,dy31); |
1379 | tz = _mm_mul_ps(fscal,dz31); |
1380 | |
1381 | /* Update vectorial force */ |
1382 | fix3 = _mm_add_ps(fix3,tx); |
1383 | fiy3 = _mm_add_ps(fiy3,ty); |
1384 | fiz3 = _mm_add_ps(fiz3,tz); |
1385 | |
1386 | fjx1 = _mm_add_ps(fjx1,tx); |
1387 | fjy1 = _mm_add_ps(fjy1,ty); |
1388 | fjz1 = _mm_add_ps(fjz1,tz); |
1389 | |
1390 | } |
1391 | |
1392 | /************************** |
1393 | * CALCULATE INTERACTIONS * |
1394 | **************************/ |
1395 | |
1396 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
1397 | { |
1398 | |
1399 | r32 = _mm_mul_ps(rsq32,rinv32); |
1400 | r32 = _mm_andnot_ps(dummy_mask,r32); |
1401 | |
1402 | /* EWALD ELECTROSTATICS */ |
1403 | |
1404 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1405 | ewrt = _mm_mul_ps(r32,ewtabscale); |
1406 | ewitab = _mm_cvttps_epi32(ewrt); |
1407 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1408 | ewitab = _mm_slli_epi32(ewitab,2); |
1409 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1410 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1411 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1412 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1413 | _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); |
1414 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1415 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1416 | velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_sub_ps(rinv32,sh_ewald),velec)); |
1417 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
1418 | |
1419 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
1420 | |
1421 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1422 | velec = _mm_and_ps(velec,cutoff_mask); |
1423 | velec = _mm_andnot_ps(dummy_mask,velec); |
1424 | velecsum = _mm_add_ps(velecsum,velec); |
1425 | |
1426 | fscal = felec; |
1427 | |
1428 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1429 | |
1430 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1431 | |
1432 | /* Calculate temporary vectorial force */ |
1433 | tx = _mm_mul_ps(fscal,dx32); |
1434 | ty = _mm_mul_ps(fscal,dy32); |
1435 | tz = _mm_mul_ps(fscal,dz32); |
1436 | |
1437 | /* Update vectorial force */ |
1438 | fix3 = _mm_add_ps(fix3,tx); |
1439 | fiy3 = _mm_add_ps(fiy3,ty); |
1440 | fiz3 = _mm_add_ps(fiz3,tz); |
1441 | |
1442 | fjx2 = _mm_add_ps(fjx2,tx); |
1443 | fjy2 = _mm_add_ps(fjy2,ty); |
1444 | fjz2 = _mm_add_ps(fjz2,tz); |
1445 | |
1446 | } |
1447 | |
1448 | /************************** |
1449 | * CALCULATE INTERACTIONS * |
1450 | **************************/ |
1451 | |
1452 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
1453 | { |
1454 | |
1455 | r33 = _mm_mul_ps(rsq33,rinv33); |
1456 | r33 = _mm_andnot_ps(dummy_mask,r33); |
1457 | |
1458 | /* EWALD ELECTROSTATICS */ |
1459 | |
1460 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1461 | ewrt = _mm_mul_ps(r33,ewtabscale); |
1462 | ewitab = _mm_cvttps_epi32(ewrt); |
1463 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1464 | ewitab = _mm_slli_epi32(ewitab,2); |
1465 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
1466 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
1467 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
1468 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
1469 | _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); |
1470 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
1471 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
1472 | velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_sub_ps(rinv33,sh_ewald),velec)); |
1473 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
1474 | |
1475 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
1476 | |
1477 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
1478 | velec = _mm_and_ps(velec,cutoff_mask); |
1479 | velec = _mm_andnot_ps(dummy_mask,velec); |
1480 | velecsum = _mm_add_ps(velecsum,velec); |
1481 | |
1482 | fscal = felec; |
1483 | |
1484 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1485 | |
1486 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
1487 | |
1488 | /* Calculate temporary vectorial force */ |
1489 | tx = _mm_mul_ps(fscal,dx33); |
1490 | ty = _mm_mul_ps(fscal,dy33); |
1491 | tz = _mm_mul_ps(fscal,dz33); |
1492 | |
1493 | /* Update vectorial force */ |
1494 | fix3 = _mm_add_ps(fix3,tx); |
1495 | fiy3 = _mm_add_ps(fiy3,ty); |
1496 | fiz3 = _mm_add_ps(fiz3,tz); |
1497 | |
1498 | fjx3 = _mm_add_ps(fjx3,tx); |
1499 | fjy3 = _mm_add_ps(fjy3,ty); |
1500 | fjz3 = _mm_add_ps(fjz3,tz); |
1501 | |
1502 | } |
1503 | |
1504 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
1505 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
1506 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
1507 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
1508 | |
1509 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
1510 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
1511 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
1512 | |
1513 | /* Inner loop uses 467 flops */ |
1514 | } |
1515 | |
1516 | /* End of innermost loop */ |
1517 | |
1518 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
1519 | f+i_coord_offset,fshift+i_shift_offset); |
1520 | |
1521 | ggid = gid[iidx]; |
1522 | /* Update potential energies */ |
1523 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
1524 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
1525 | |
1526 | /* Increment number of inner iterations */ |
1527 | inneriter += j_index_end - j_index_start; |
1528 | |
1529 | /* Outer loop uses 26 flops */ |
1530 | } |
1531 | |
1532 | /* Increment number of outer iterations */ |
1533 | outeriter += nri; |
1534 | |
1535 | /* Update outer/inner flops */ |
1536 | |
1537 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*467)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*26 + inneriter*467; |
1538 | } |
1539 | /* |
1540 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sse4_1_single |
1541 | * Electrostatics interaction: Ewald |
1542 | * VdW interaction: LennardJones |
1543 | * Geometry: Water4-Water4 |
1544 | * Calculate force/pot: Force |
1545 | */ |
1546 | void |
1547 | nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sse4_1_single |
1548 | (t_nblist * gmx_restrict nlist, |
1549 | rvec * gmx_restrict xx, |
1550 | rvec * gmx_restrict ff, |
1551 | t_forcerec * gmx_restrict fr, |
1552 | t_mdatoms * gmx_restrict mdatoms, |
1553 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
1554 | t_nrnb * gmx_restrict nrnb) |
1555 | { |
1556 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
1557 | * just 0 for non-waters. |
1558 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
1559 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
1560 | */ |
1561 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
1562 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
1563 | int jnrA,jnrB,jnrC,jnrD; |
1564 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
1565 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
1566 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
1567 | real rcutoff_scalar; |
1568 | real *shiftvec,*fshift,*x,*f; |
1569 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
1570 | real scratch[4*DIM3]; |
1571 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
1572 | int vdwioffset0; |
1573 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
1574 | int vdwioffset1; |
1575 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
1576 | int vdwioffset2; |
1577 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
1578 | int vdwioffset3; |
1579 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
1580 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
1581 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
1582 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
1583 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
1584 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
1585 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
1586 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
1587 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
1588 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
1589 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
1590 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
1591 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
1592 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
1593 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
1594 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
1595 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
1596 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
1597 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
1598 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
1599 | real *charge; |
1600 | int nvdwtype; |
1601 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
1602 | int *vdwtype; |
1603 | real *vdwparam; |
1604 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
1605 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
1606 | __m128i ewitab; |
1607 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
1608 | real *ewtab; |
1609 | __m128 dummy_mask,cutoff_mask; |
1610 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
1611 | __m128 one = _mm_set1_ps(1.0); |
1612 | __m128 two = _mm_set1_ps(2.0); |
1613 | x = xx[0]; |
1614 | f = ff[0]; |
1615 | |
1616 | nri = nlist->nri; |
1617 | iinr = nlist->iinr; |
1618 | jindex = nlist->jindex; |
1619 | jjnr = nlist->jjnr; |
1620 | shiftidx = nlist->shift; |
1621 | gid = nlist->gid; |
1622 | shiftvec = fr->shift_vec[0]; |
1623 | fshift = fr->fshift[0]; |
1624 | facel = _mm_set1_ps(fr->epsfac); |
1625 | charge = mdatoms->chargeA; |
1626 | nvdwtype = fr->ntype; |
1627 | vdwparam = fr->nbfp; |
1628 | vdwtype = mdatoms->typeA; |
1629 | |
1630 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
1631 | ewtab = fr->ic->tabq_coul_F; |
1632 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
1633 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
1634 | |
1635 | /* Setup water-specific parameters */ |
1636 | inr = nlist->iinr[0]; |
1637 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
1638 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
1639 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
1640 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
1641 | |
1642 | jq1 = _mm_set1_ps(charge[inr+1]); |
1643 | jq2 = _mm_set1_ps(charge[inr+2]); |
1644 | jq3 = _mm_set1_ps(charge[inr+3]); |
1645 | vdwjidx0A = 2*vdwtype[inr+0]; |
1646 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
1647 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
1648 | qq11 = _mm_mul_ps(iq1,jq1); |
1649 | qq12 = _mm_mul_ps(iq1,jq2); |
1650 | qq13 = _mm_mul_ps(iq1,jq3); |
1651 | qq21 = _mm_mul_ps(iq2,jq1); |
1652 | qq22 = _mm_mul_ps(iq2,jq2); |
1653 | qq23 = _mm_mul_ps(iq2,jq3); |
1654 | qq31 = _mm_mul_ps(iq3,jq1); |
1655 | qq32 = _mm_mul_ps(iq3,jq2); |
1656 | qq33 = _mm_mul_ps(iq3,jq3); |
1657 | |
1658 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
1659 | rcutoff_scalar = fr->rcoulomb; |
1660 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
1661 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
1662 | |
1663 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
1664 | rvdw = _mm_set1_ps(fr->rvdw); |
1665 | |
1666 | /* Avoid stupid compiler warnings */ |
1667 | jnrA = jnrB = jnrC = jnrD = 0; |
1668 | j_coord_offsetA = 0; |
1669 | j_coord_offsetB = 0; |
1670 | j_coord_offsetC = 0; |
1671 | j_coord_offsetD = 0; |
1672 | |
1673 | outeriter = 0; |
1674 | inneriter = 0; |
1675 | |
1676 | for(iidx=0;iidx<4*DIM3;iidx++) |
1677 | { |
1678 | scratch[iidx] = 0.0; |
1679 | } |
1680 | |
1681 | /* Start outer loop over neighborlists */ |
1682 | for(iidx=0; iidx<nri; iidx++) |
1683 | { |
1684 | /* Load shift vector for this list */ |
1685 | i_shift_offset = DIM3*shiftidx[iidx]; |
1686 | |
1687 | /* Load limits for loop over neighbors */ |
1688 | j_index_start = jindex[iidx]; |
1689 | j_index_end = jindex[iidx+1]; |
1690 | |
1691 | /* Get outer coordinate index */ |
1692 | inr = iinr[iidx]; |
1693 | i_coord_offset = DIM3*inr; |
1694 | |
1695 | /* Load i particle coords and add shift vector */ |
1696 | gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
1697 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
1698 | |
1699 | fix0 = _mm_setzero_ps(); |
1700 | fiy0 = _mm_setzero_ps(); |
1701 | fiz0 = _mm_setzero_ps(); |
1702 | fix1 = _mm_setzero_ps(); |
1703 | fiy1 = _mm_setzero_ps(); |
1704 | fiz1 = _mm_setzero_ps(); |
1705 | fix2 = _mm_setzero_ps(); |
1706 | fiy2 = _mm_setzero_ps(); |
1707 | fiz2 = _mm_setzero_ps(); |
1708 | fix3 = _mm_setzero_ps(); |
1709 | fiy3 = _mm_setzero_ps(); |
1710 | fiz3 = _mm_setzero_ps(); |
1711 | |
1712 | /* Start inner kernel loop */ |
1713 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
1714 | { |
1715 | |
1716 | /* Get j neighbor index, and coordinate index */ |
1717 | jnrA = jjnr[jidx]; |
1718 | jnrB = jjnr[jidx+1]; |
1719 | jnrC = jjnr[jidx+2]; |
1720 | jnrD = jjnr[jidx+3]; |
1721 | j_coord_offsetA = DIM3*jnrA; |
1722 | j_coord_offsetB = DIM3*jnrB; |
1723 | j_coord_offsetC = DIM3*jnrC; |
1724 | j_coord_offsetD = DIM3*jnrD; |
1725 | |
1726 | /* load j atom coordinates */ |
1727 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
1728 | x+j_coord_offsetC,x+j_coord_offsetD, |
1729 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
1730 | &jy2,&jz2,&jx3,&jy3,&jz3); |
1731 | |
1732 | /* Calculate displacement vector */ |
1733 | dx00 = _mm_sub_ps(ix0,jx0); |
1734 | dy00 = _mm_sub_ps(iy0,jy0); |
1735 | dz00 = _mm_sub_ps(iz0,jz0); |
1736 | dx11 = _mm_sub_ps(ix1,jx1); |
1737 | dy11 = _mm_sub_ps(iy1,jy1); |
1738 | dz11 = _mm_sub_ps(iz1,jz1); |
1739 | dx12 = _mm_sub_ps(ix1,jx2); |
1740 | dy12 = _mm_sub_ps(iy1,jy2); |
1741 | dz12 = _mm_sub_ps(iz1,jz2); |
1742 | dx13 = _mm_sub_ps(ix1,jx3); |
1743 | dy13 = _mm_sub_ps(iy1,jy3); |
1744 | dz13 = _mm_sub_ps(iz1,jz3); |
1745 | dx21 = _mm_sub_ps(ix2,jx1); |
1746 | dy21 = _mm_sub_ps(iy2,jy1); |
1747 | dz21 = _mm_sub_ps(iz2,jz1); |
1748 | dx22 = _mm_sub_ps(ix2,jx2); |
1749 | dy22 = _mm_sub_ps(iy2,jy2); |
1750 | dz22 = _mm_sub_ps(iz2,jz2); |
1751 | dx23 = _mm_sub_ps(ix2,jx3); |
1752 | dy23 = _mm_sub_ps(iy2,jy3); |
1753 | dz23 = _mm_sub_ps(iz2,jz3); |
1754 | dx31 = _mm_sub_ps(ix3,jx1); |
1755 | dy31 = _mm_sub_ps(iy3,jy1); |
1756 | dz31 = _mm_sub_ps(iz3,jz1); |
1757 | dx32 = _mm_sub_ps(ix3,jx2); |
1758 | dy32 = _mm_sub_ps(iy3,jy2); |
1759 | dz32 = _mm_sub_ps(iz3,jz2); |
1760 | dx33 = _mm_sub_ps(ix3,jx3); |
1761 | dy33 = _mm_sub_ps(iy3,jy3); |
1762 | dz33 = _mm_sub_ps(iz3,jz3); |
1763 | |
1764 | /* Calculate squared distance and things based on it */ |
1765 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
1766 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
1767 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
1768 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
1769 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
1770 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
1771 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
1772 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
1773 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
1774 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
1775 | |
1776 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
1777 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
1778 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
1779 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
1780 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
1781 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
1782 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
1783 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
1784 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
1785 | |
1786 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
1787 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
1788 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
1789 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
1790 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
1791 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
1792 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
1793 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
1794 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
1795 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
1796 | |
1797 | fjx0 = _mm_setzero_ps(); |
1798 | fjy0 = _mm_setzero_ps(); |
1799 | fjz0 = _mm_setzero_ps(); |
1800 | fjx1 = _mm_setzero_ps(); |
1801 | fjy1 = _mm_setzero_ps(); |
1802 | fjz1 = _mm_setzero_ps(); |
1803 | fjx2 = _mm_setzero_ps(); |
1804 | fjy2 = _mm_setzero_ps(); |
1805 | fjz2 = _mm_setzero_ps(); |
1806 | fjx3 = _mm_setzero_ps(); |
1807 | fjy3 = _mm_setzero_ps(); |
1808 | fjz3 = _mm_setzero_ps(); |
1809 | |
1810 | /************************** |
1811 | * CALCULATE INTERACTIONS * |
1812 | **************************/ |
1813 | |
1814 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
1815 | { |
1816 | |
1817 | /* LENNARD-JONES DISPERSION/REPULSION */ |
1818 | |
1819 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
1820 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
1821 | |
1822 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
1823 | |
1824 | fscal = fvdw; |
1825 | |
1826 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1827 | |
1828 | /* Calculate temporary vectorial force */ |
1829 | tx = _mm_mul_ps(fscal,dx00); |
1830 | ty = _mm_mul_ps(fscal,dy00); |
1831 | tz = _mm_mul_ps(fscal,dz00); |
1832 | |
1833 | /* Update vectorial force */ |
1834 | fix0 = _mm_add_ps(fix0,tx); |
1835 | fiy0 = _mm_add_ps(fiy0,ty); |
1836 | fiz0 = _mm_add_ps(fiz0,tz); |
1837 | |
1838 | fjx0 = _mm_add_ps(fjx0,tx); |
1839 | fjy0 = _mm_add_ps(fjy0,ty); |
1840 | fjz0 = _mm_add_ps(fjz0,tz); |
1841 | |
1842 | } |
1843 | |
1844 | /************************** |
1845 | * CALCULATE INTERACTIONS * |
1846 | **************************/ |
1847 | |
1848 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
1849 | { |
1850 | |
1851 | r11 = _mm_mul_ps(rsq11,rinv11); |
1852 | |
1853 | /* EWALD ELECTROSTATICS */ |
1854 | |
1855 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1856 | ewrt = _mm_mul_ps(r11,ewtabscale); |
1857 | ewitab = _mm_cvttps_epi32(ewrt); |
1858 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1859 | 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];})), |
1860 | 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];})), |
1861 | &ewtabF,&ewtabFn); |
1862 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1863 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
1864 | |
1865 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
1866 | |
1867 | fscal = felec; |
1868 | |
1869 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1870 | |
1871 | /* Calculate temporary vectorial force */ |
1872 | tx = _mm_mul_ps(fscal,dx11); |
1873 | ty = _mm_mul_ps(fscal,dy11); |
1874 | tz = _mm_mul_ps(fscal,dz11); |
1875 | |
1876 | /* Update vectorial force */ |
1877 | fix1 = _mm_add_ps(fix1,tx); |
1878 | fiy1 = _mm_add_ps(fiy1,ty); |
1879 | fiz1 = _mm_add_ps(fiz1,tz); |
1880 | |
1881 | fjx1 = _mm_add_ps(fjx1,tx); |
1882 | fjy1 = _mm_add_ps(fjy1,ty); |
1883 | fjz1 = _mm_add_ps(fjz1,tz); |
1884 | |
1885 | } |
1886 | |
1887 | /************************** |
1888 | * CALCULATE INTERACTIONS * |
1889 | **************************/ |
1890 | |
1891 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
1892 | { |
1893 | |
1894 | r12 = _mm_mul_ps(rsq12,rinv12); |
1895 | |
1896 | /* EWALD ELECTROSTATICS */ |
1897 | |
1898 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1899 | ewrt = _mm_mul_ps(r12,ewtabscale); |
1900 | ewitab = _mm_cvttps_epi32(ewrt); |
1901 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1902 | 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];})), |
1903 | 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];})), |
1904 | &ewtabF,&ewtabFn); |
1905 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1906 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
1907 | |
1908 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
1909 | |
1910 | fscal = felec; |
1911 | |
1912 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1913 | |
1914 | /* Calculate temporary vectorial force */ |
1915 | tx = _mm_mul_ps(fscal,dx12); |
1916 | ty = _mm_mul_ps(fscal,dy12); |
1917 | tz = _mm_mul_ps(fscal,dz12); |
1918 | |
1919 | /* Update vectorial force */ |
1920 | fix1 = _mm_add_ps(fix1,tx); |
1921 | fiy1 = _mm_add_ps(fiy1,ty); |
1922 | fiz1 = _mm_add_ps(fiz1,tz); |
1923 | |
1924 | fjx2 = _mm_add_ps(fjx2,tx); |
1925 | fjy2 = _mm_add_ps(fjy2,ty); |
1926 | fjz2 = _mm_add_ps(fjz2,tz); |
1927 | |
1928 | } |
1929 | |
1930 | /************************** |
1931 | * CALCULATE INTERACTIONS * |
1932 | **************************/ |
1933 | |
1934 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
1935 | { |
1936 | |
1937 | r13 = _mm_mul_ps(rsq13,rinv13); |
1938 | |
1939 | /* EWALD ELECTROSTATICS */ |
1940 | |
1941 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1942 | ewrt = _mm_mul_ps(r13,ewtabscale); |
1943 | ewitab = _mm_cvttps_epi32(ewrt); |
1944 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1945 | 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];})), |
1946 | 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];})), |
1947 | &ewtabF,&ewtabFn); |
1948 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1949 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
1950 | |
1951 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
1952 | |
1953 | fscal = felec; |
1954 | |
1955 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1956 | |
1957 | /* Calculate temporary vectorial force */ |
1958 | tx = _mm_mul_ps(fscal,dx13); |
1959 | ty = _mm_mul_ps(fscal,dy13); |
1960 | tz = _mm_mul_ps(fscal,dz13); |
1961 | |
1962 | /* Update vectorial force */ |
1963 | fix1 = _mm_add_ps(fix1,tx); |
1964 | fiy1 = _mm_add_ps(fiy1,ty); |
1965 | fiz1 = _mm_add_ps(fiz1,tz); |
1966 | |
1967 | fjx3 = _mm_add_ps(fjx3,tx); |
1968 | fjy3 = _mm_add_ps(fjy3,ty); |
1969 | fjz3 = _mm_add_ps(fjz3,tz); |
1970 | |
1971 | } |
1972 | |
1973 | /************************** |
1974 | * CALCULATE INTERACTIONS * |
1975 | **************************/ |
1976 | |
1977 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
1978 | { |
1979 | |
1980 | r21 = _mm_mul_ps(rsq21,rinv21); |
1981 | |
1982 | /* EWALD ELECTROSTATICS */ |
1983 | |
1984 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1985 | ewrt = _mm_mul_ps(r21,ewtabscale); |
1986 | ewitab = _mm_cvttps_epi32(ewrt); |
1987 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
1988 | 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];})), |
1989 | 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];})), |
1990 | &ewtabF,&ewtabFn); |
1991 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
1992 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
1993 | |
1994 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
1995 | |
1996 | fscal = felec; |
1997 | |
1998 | fscal = _mm_and_ps(fscal,cutoff_mask); |
1999 | |
2000 | /* Calculate temporary vectorial force */ |
2001 | tx = _mm_mul_ps(fscal,dx21); |
2002 | ty = _mm_mul_ps(fscal,dy21); |
2003 | tz = _mm_mul_ps(fscal,dz21); |
2004 | |
2005 | /* Update vectorial force */ |
2006 | fix2 = _mm_add_ps(fix2,tx); |
2007 | fiy2 = _mm_add_ps(fiy2,ty); |
2008 | fiz2 = _mm_add_ps(fiz2,tz); |
2009 | |
2010 | fjx1 = _mm_add_ps(fjx1,tx); |
2011 | fjy1 = _mm_add_ps(fjy1,ty); |
2012 | fjz1 = _mm_add_ps(fjz1,tz); |
2013 | |
2014 | } |
2015 | |
2016 | /************************** |
2017 | * CALCULATE INTERACTIONS * |
2018 | **************************/ |
2019 | |
2020 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2021 | { |
2022 | |
2023 | r22 = _mm_mul_ps(rsq22,rinv22); |
2024 | |
2025 | /* EWALD ELECTROSTATICS */ |
2026 | |
2027 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2028 | ewrt = _mm_mul_ps(r22,ewtabscale); |
2029 | ewitab = _mm_cvttps_epi32(ewrt); |
2030 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2031 | 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];})), |
2032 | 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];})), |
2033 | &ewtabF,&ewtabFn); |
2034 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2035 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
2036 | |
2037 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2038 | |
2039 | fscal = felec; |
2040 | |
2041 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2042 | |
2043 | /* Calculate temporary vectorial force */ |
2044 | tx = _mm_mul_ps(fscal,dx22); |
2045 | ty = _mm_mul_ps(fscal,dy22); |
2046 | tz = _mm_mul_ps(fscal,dz22); |
2047 | |
2048 | /* Update vectorial force */ |
2049 | fix2 = _mm_add_ps(fix2,tx); |
2050 | fiy2 = _mm_add_ps(fiy2,ty); |
2051 | fiz2 = _mm_add_ps(fiz2,tz); |
2052 | |
2053 | fjx2 = _mm_add_ps(fjx2,tx); |
2054 | fjy2 = _mm_add_ps(fjy2,ty); |
2055 | fjz2 = _mm_add_ps(fjz2,tz); |
2056 | |
2057 | } |
2058 | |
2059 | /************************** |
2060 | * CALCULATE INTERACTIONS * |
2061 | **************************/ |
2062 | |
2063 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
2064 | { |
2065 | |
2066 | r23 = _mm_mul_ps(rsq23,rinv23); |
2067 | |
2068 | /* EWALD ELECTROSTATICS */ |
2069 | |
2070 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2071 | ewrt = _mm_mul_ps(r23,ewtabscale); |
2072 | ewitab = _mm_cvttps_epi32(ewrt); |
2073 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2074 | 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];})), |
2075 | 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];})), |
2076 | &ewtabF,&ewtabFn); |
2077 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2078 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
2079 | |
2080 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
2081 | |
2082 | fscal = felec; |
2083 | |
2084 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2085 | |
2086 | /* Calculate temporary vectorial force */ |
2087 | tx = _mm_mul_ps(fscal,dx23); |
2088 | ty = _mm_mul_ps(fscal,dy23); |
2089 | tz = _mm_mul_ps(fscal,dz23); |
2090 | |
2091 | /* Update vectorial force */ |
2092 | fix2 = _mm_add_ps(fix2,tx); |
2093 | fiy2 = _mm_add_ps(fiy2,ty); |
2094 | fiz2 = _mm_add_ps(fiz2,tz); |
2095 | |
2096 | fjx3 = _mm_add_ps(fjx3,tx); |
2097 | fjy3 = _mm_add_ps(fjy3,ty); |
2098 | fjz3 = _mm_add_ps(fjz3,tz); |
2099 | |
2100 | } |
2101 | |
2102 | /************************** |
2103 | * CALCULATE INTERACTIONS * |
2104 | **************************/ |
2105 | |
2106 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
2107 | { |
2108 | |
2109 | r31 = _mm_mul_ps(rsq31,rinv31); |
2110 | |
2111 | /* EWALD ELECTROSTATICS */ |
2112 | |
2113 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2114 | ewrt = _mm_mul_ps(r31,ewtabscale); |
2115 | ewitab = _mm_cvttps_epi32(ewrt); |
2116 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2117 | 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];})), |
2118 | 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];})), |
2119 | &ewtabF,&ewtabFn); |
2120 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2121 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
2122 | |
2123 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
2124 | |
2125 | fscal = felec; |
2126 | |
2127 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2128 | |
2129 | /* Calculate temporary vectorial force */ |
2130 | tx = _mm_mul_ps(fscal,dx31); |
2131 | ty = _mm_mul_ps(fscal,dy31); |
2132 | tz = _mm_mul_ps(fscal,dz31); |
2133 | |
2134 | /* Update vectorial force */ |
2135 | fix3 = _mm_add_ps(fix3,tx); |
2136 | fiy3 = _mm_add_ps(fiy3,ty); |
2137 | fiz3 = _mm_add_ps(fiz3,tz); |
2138 | |
2139 | fjx1 = _mm_add_ps(fjx1,tx); |
2140 | fjy1 = _mm_add_ps(fjy1,ty); |
2141 | fjz1 = _mm_add_ps(fjz1,tz); |
2142 | |
2143 | } |
2144 | |
2145 | /************************** |
2146 | * CALCULATE INTERACTIONS * |
2147 | **************************/ |
2148 | |
2149 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
2150 | { |
2151 | |
2152 | r32 = _mm_mul_ps(rsq32,rinv32); |
2153 | |
2154 | /* EWALD ELECTROSTATICS */ |
2155 | |
2156 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2157 | ewrt = _mm_mul_ps(r32,ewtabscale); |
2158 | ewitab = _mm_cvttps_epi32(ewrt); |
2159 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2160 | 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];})), |
2161 | 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];})), |
2162 | &ewtabF,&ewtabFn); |
2163 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2164 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
2165 | |
2166 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
2167 | |
2168 | fscal = felec; |
2169 | |
2170 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2171 | |
2172 | /* Calculate temporary vectorial force */ |
2173 | tx = _mm_mul_ps(fscal,dx32); |
2174 | ty = _mm_mul_ps(fscal,dy32); |
2175 | tz = _mm_mul_ps(fscal,dz32); |
2176 | |
2177 | /* Update vectorial force */ |
2178 | fix3 = _mm_add_ps(fix3,tx); |
2179 | fiy3 = _mm_add_ps(fiy3,ty); |
2180 | fiz3 = _mm_add_ps(fiz3,tz); |
2181 | |
2182 | fjx2 = _mm_add_ps(fjx2,tx); |
2183 | fjy2 = _mm_add_ps(fjy2,ty); |
2184 | fjz2 = _mm_add_ps(fjz2,tz); |
2185 | |
2186 | } |
2187 | |
2188 | /************************** |
2189 | * CALCULATE INTERACTIONS * |
2190 | **************************/ |
2191 | |
2192 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
2193 | { |
2194 | |
2195 | r33 = _mm_mul_ps(rsq33,rinv33); |
2196 | |
2197 | /* EWALD ELECTROSTATICS */ |
2198 | |
2199 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2200 | ewrt = _mm_mul_ps(r33,ewtabscale); |
2201 | ewitab = _mm_cvttps_epi32(ewrt); |
2202 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2203 | 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];})), |
2204 | 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];})), |
2205 | &ewtabF,&ewtabFn); |
2206 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2207 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
2208 | |
2209 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
2210 | |
2211 | fscal = felec; |
2212 | |
2213 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2214 | |
2215 | /* Calculate temporary vectorial force */ |
2216 | tx = _mm_mul_ps(fscal,dx33); |
2217 | ty = _mm_mul_ps(fscal,dy33); |
2218 | tz = _mm_mul_ps(fscal,dz33); |
2219 | |
2220 | /* Update vectorial force */ |
2221 | fix3 = _mm_add_ps(fix3,tx); |
2222 | fiy3 = _mm_add_ps(fiy3,ty); |
2223 | fiz3 = _mm_add_ps(fiz3,tz); |
2224 | |
2225 | fjx3 = _mm_add_ps(fjx3,tx); |
2226 | fjy3 = _mm_add_ps(fjy3,ty); |
2227 | fjz3 = _mm_add_ps(fjz3,tz); |
2228 | |
2229 | } |
2230 | |
2231 | fjptrA = f+j_coord_offsetA; |
2232 | fjptrB = f+j_coord_offsetB; |
2233 | fjptrC = f+j_coord_offsetC; |
2234 | fjptrD = f+j_coord_offsetD; |
2235 | |
2236 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2237 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
2238 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
2239 | |
2240 | /* Inner loop uses 384 flops */ |
2241 | } |
2242 | |
2243 | if(jidx<j_index_end) |
2244 | { |
2245 | |
2246 | /* Get j neighbor index, and coordinate index */ |
2247 | jnrlistA = jjnr[jidx]; |
2248 | jnrlistB = jjnr[jidx+1]; |
2249 | jnrlistC = jjnr[jidx+2]; |
2250 | jnrlistD = jjnr[jidx+3]; |
2251 | /* Sign of each element will be negative for non-real atoms. |
2252 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
2253 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
2254 | */ |
2255 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
2256 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
2257 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
2258 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
2259 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
2260 | j_coord_offsetA = DIM3*jnrA; |
2261 | j_coord_offsetB = DIM3*jnrB; |
2262 | j_coord_offsetC = DIM3*jnrC; |
2263 | j_coord_offsetD = DIM3*jnrD; |
2264 | |
2265 | /* load j atom coordinates */ |
2266 | gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
2267 | x+j_coord_offsetC,x+j_coord_offsetD, |
2268 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2, |
2269 | &jy2,&jz2,&jx3,&jy3,&jz3); |
2270 | |
2271 | /* Calculate displacement vector */ |
2272 | dx00 = _mm_sub_ps(ix0,jx0); |
2273 | dy00 = _mm_sub_ps(iy0,jy0); |
2274 | dz00 = _mm_sub_ps(iz0,jz0); |
2275 | dx11 = _mm_sub_ps(ix1,jx1); |
2276 | dy11 = _mm_sub_ps(iy1,jy1); |
2277 | dz11 = _mm_sub_ps(iz1,jz1); |
2278 | dx12 = _mm_sub_ps(ix1,jx2); |
2279 | dy12 = _mm_sub_ps(iy1,jy2); |
2280 | dz12 = _mm_sub_ps(iz1,jz2); |
2281 | dx13 = _mm_sub_ps(ix1,jx3); |
2282 | dy13 = _mm_sub_ps(iy1,jy3); |
2283 | dz13 = _mm_sub_ps(iz1,jz3); |
2284 | dx21 = _mm_sub_ps(ix2,jx1); |
2285 | dy21 = _mm_sub_ps(iy2,jy1); |
2286 | dz21 = _mm_sub_ps(iz2,jz1); |
2287 | dx22 = _mm_sub_ps(ix2,jx2); |
2288 | dy22 = _mm_sub_ps(iy2,jy2); |
2289 | dz22 = _mm_sub_ps(iz2,jz2); |
2290 | dx23 = _mm_sub_ps(ix2,jx3); |
2291 | dy23 = _mm_sub_ps(iy2,jy3); |
2292 | dz23 = _mm_sub_ps(iz2,jz3); |
2293 | dx31 = _mm_sub_ps(ix3,jx1); |
2294 | dy31 = _mm_sub_ps(iy3,jy1); |
2295 | dz31 = _mm_sub_ps(iz3,jz1); |
2296 | dx32 = _mm_sub_ps(ix3,jx2); |
2297 | dy32 = _mm_sub_ps(iy3,jy2); |
2298 | dz32 = _mm_sub_ps(iz3,jz2); |
2299 | dx33 = _mm_sub_ps(ix3,jx3); |
2300 | dy33 = _mm_sub_ps(iy3,jy3); |
2301 | dz33 = _mm_sub_ps(iz3,jz3); |
2302 | |
2303 | /* Calculate squared distance and things based on it */ |
2304 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
2305 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
2306 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
2307 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
2308 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
2309 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
2310 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
2311 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
2312 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
2313 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
2314 | |
2315 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
2316 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
2317 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
2318 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
2319 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
2320 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
2321 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
2322 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
2323 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
2324 | |
2325 | rinvsq00 = gmx_mm_inv_psgmx_simd_inv_f(rsq00); |
2326 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
2327 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
2328 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
2329 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
2330 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
2331 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
2332 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
2333 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
2334 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
2335 | |
2336 | fjx0 = _mm_setzero_ps(); |
2337 | fjy0 = _mm_setzero_ps(); |
2338 | fjz0 = _mm_setzero_ps(); |
2339 | fjx1 = _mm_setzero_ps(); |
2340 | fjy1 = _mm_setzero_ps(); |
2341 | fjz1 = _mm_setzero_ps(); |
2342 | fjx2 = _mm_setzero_ps(); |
2343 | fjy2 = _mm_setzero_ps(); |
2344 | fjz2 = _mm_setzero_ps(); |
2345 | fjx3 = _mm_setzero_ps(); |
2346 | fjy3 = _mm_setzero_ps(); |
2347 | fjz3 = _mm_setzero_ps(); |
2348 | |
2349 | /************************** |
2350 | * CALCULATE INTERACTIONS * |
2351 | **************************/ |
2352 | |
2353 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
2354 | { |
2355 | |
2356 | /* LENNARD-JONES DISPERSION/REPULSION */ |
2357 | |
2358 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
2359 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
2360 | |
2361 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
2362 | |
2363 | fscal = fvdw; |
2364 | |
2365 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2366 | |
2367 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2368 | |
2369 | /* Calculate temporary vectorial force */ |
2370 | tx = _mm_mul_ps(fscal,dx00); |
2371 | ty = _mm_mul_ps(fscal,dy00); |
2372 | tz = _mm_mul_ps(fscal,dz00); |
2373 | |
2374 | /* Update vectorial force */ |
2375 | fix0 = _mm_add_ps(fix0,tx); |
2376 | fiy0 = _mm_add_ps(fiy0,ty); |
2377 | fiz0 = _mm_add_ps(fiz0,tz); |
2378 | |
2379 | fjx0 = _mm_add_ps(fjx0,tx); |
2380 | fjy0 = _mm_add_ps(fjy0,ty); |
2381 | fjz0 = _mm_add_ps(fjz0,tz); |
2382 | |
2383 | } |
2384 | |
2385 | /************************** |
2386 | * CALCULATE INTERACTIONS * |
2387 | **************************/ |
2388 | |
2389 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
2390 | { |
2391 | |
2392 | r11 = _mm_mul_ps(rsq11,rinv11); |
2393 | r11 = _mm_andnot_ps(dummy_mask,r11); |
2394 | |
2395 | /* EWALD ELECTROSTATICS */ |
2396 | |
2397 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2398 | ewrt = _mm_mul_ps(r11,ewtabscale); |
2399 | ewitab = _mm_cvttps_epi32(ewrt); |
2400 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2401 | 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];})), |
2402 | 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];})), |
2403 | &ewtabF,&ewtabFn); |
2404 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2405 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
2406 | |
2407 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
2408 | |
2409 | fscal = felec; |
2410 | |
2411 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2412 | |
2413 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2414 | |
2415 | /* Calculate temporary vectorial force */ |
2416 | tx = _mm_mul_ps(fscal,dx11); |
2417 | ty = _mm_mul_ps(fscal,dy11); |
2418 | tz = _mm_mul_ps(fscal,dz11); |
2419 | |
2420 | /* Update vectorial force */ |
2421 | fix1 = _mm_add_ps(fix1,tx); |
2422 | fiy1 = _mm_add_ps(fiy1,ty); |
2423 | fiz1 = _mm_add_ps(fiz1,tz); |
2424 | |
2425 | fjx1 = _mm_add_ps(fjx1,tx); |
2426 | fjy1 = _mm_add_ps(fjy1,ty); |
2427 | fjz1 = _mm_add_ps(fjz1,tz); |
2428 | |
2429 | } |
2430 | |
2431 | /************************** |
2432 | * CALCULATE INTERACTIONS * |
2433 | **************************/ |
2434 | |
2435 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
2436 | { |
2437 | |
2438 | r12 = _mm_mul_ps(rsq12,rinv12); |
2439 | r12 = _mm_andnot_ps(dummy_mask,r12); |
2440 | |
2441 | /* EWALD ELECTROSTATICS */ |
2442 | |
2443 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2444 | ewrt = _mm_mul_ps(r12,ewtabscale); |
2445 | ewitab = _mm_cvttps_epi32(ewrt); |
2446 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2447 | 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];})), |
2448 | 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];})), |
2449 | &ewtabF,&ewtabFn); |
2450 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2451 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
2452 | |
2453 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
2454 | |
2455 | fscal = felec; |
2456 | |
2457 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2458 | |
2459 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2460 | |
2461 | /* Calculate temporary vectorial force */ |
2462 | tx = _mm_mul_ps(fscal,dx12); |
2463 | ty = _mm_mul_ps(fscal,dy12); |
2464 | tz = _mm_mul_ps(fscal,dz12); |
2465 | |
2466 | /* Update vectorial force */ |
2467 | fix1 = _mm_add_ps(fix1,tx); |
2468 | fiy1 = _mm_add_ps(fiy1,ty); |
2469 | fiz1 = _mm_add_ps(fiz1,tz); |
2470 | |
2471 | fjx2 = _mm_add_ps(fjx2,tx); |
2472 | fjy2 = _mm_add_ps(fjy2,ty); |
2473 | fjz2 = _mm_add_ps(fjz2,tz); |
2474 | |
2475 | } |
2476 | |
2477 | /************************** |
2478 | * CALCULATE INTERACTIONS * |
2479 | **************************/ |
2480 | |
2481 | if (gmx_mm_any_lt(rsq13,rcutoff2)) |
2482 | { |
2483 | |
2484 | r13 = _mm_mul_ps(rsq13,rinv13); |
2485 | r13 = _mm_andnot_ps(dummy_mask,r13); |
2486 | |
2487 | /* EWALD ELECTROSTATICS */ |
2488 | |
2489 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2490 | ewrt = _mm_mul_ps(r13,ewtabscale); |
2491 | ewitab = _mm_cvttps_epi32(ewrt); |
2492 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2493 | 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];})), |
2494 | 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];})), |
2495 | &ewtabF,&ewtabFn); |
2496 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2497 | felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec)); |
2498 | |
2499 | cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2); |
2500 | |
2501 | fscal = felec; |
2502 | |
2503 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2504 | |
2505 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2506 | |
2507 | /* Calculate temporary vectorial force */ |
2508 | tx = _mm_mul_ps(fscal,dx13); |
2509 | ty = _mm_mul_ps(fscal,dy13); |
2510 | tz = _mm_mul_ps(fscal,dz13); |
2511 | |
2512 | /* Update vectorial force */ |
2513 | fix1 = _mm_add_ps(fix1,tx); |
2514 | fiy1 = _mm_add_ps(fiy1,ty); |
2515 | fiz1 = _mm_add_ps(fiz1,tz); |
2516 | |
2517 | fjx3 = _mm_add_ps(fjx3,tx); |
2518 | fjy3 = _mm_add_ps(fjy3,ty); |
2519 | fjz3 = _mm_add_ps(fjz3,tz); |
2520 | |
2521 | } |
2522 | |
2523 | /************************** |
2524 | * CALCULATE INTERACTIONS * |
2525 | **************************/ |
2526 | |
2527 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
2528 | { |
2529 | |
2530 | r21 = _mm_mul_ps(rsq21,rinv21); |
2531 | r21 = _mm_andnot_ps(dummy_mask,r21); |
2532 | |
2533 | /* EWALD ELECTROSTATICS */ |
2534 | |
2535 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2536 | ewrt = _mm_mul_ps(r21,ewtabscale); |
2537 | ewitab = _mm_cvttps_epi32(ewrt); |
2538 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2539 | 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];})), |
2540 | 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];})), |
2541 | &ewtabF,&ewtabFn); |
2542 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2543 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
2544 | |
2545 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
2546 | |
2547 | fscal = felec; |
2548 | |
2549 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2550 | |
2551 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2552 | |
2553 | /* Calculate temporary vectorial force */ |
2554 | tx = _mm_mul_ps(fscal,dx21); |
2555 | ty = _mm_mul_ps(fscal,dy21); |
2556 | tz = _mm_mul_ps(fscal,dz21); |
2557 | |
2558 | /* Update vectorial force */ |
2559 | fix2 = _mm_add_ps(fix2,tx); |
2560 | fiy2 = _mm_add_ps(fiy2,ty); |
2561 | fiz2 = _mm_add_ps(fiz2,tz); |
2562 | |
2563 | fjx1 = _mm_add_ps(fjx1,tx); |
2564 | fjy1 = _mm_add_ps(fjy1,ty); |
2565 | fjz1 = _mm_add_ps(fjz1,tz); |
2566 | |
2567 | } |
2568 | |
2569 | /************************** |
2570 | * CALCULATE INTERACTIONS * |
2571 | **************************/ |
2572 | |
2573 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
2574 | { |
2575 | |
2576 | r22 = _mm_mul_ps(rsq22,rinv22); |
2577 | r22 = _mm_andnot_ps(dummy_mask,r22); |
2578 | |
2579 | /* EWALD ELECTROSTATICS */ |
2580 | |
2581 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2582 | ewrt = _mm_mul_ps(r22,ewtabscale); |
2583 | ewitab = _mm_cvttps_epi32(ewrt); |
2584 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2585 | 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];})), |
2586 | 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];})), |
2587 | &ewtabF,&ewtabFn); |
2588 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2589 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
2590 | |
2591 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
2592 | |
2593 | fscal = felec; |
2594 | |
2595 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2596 | |
2597 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2598 | |
2599 | /* Calculate temporary vectorial force */ |
2600 | tx = _mm_mul_ps(fscal,dx22); |
2601 | ty = _mm_mul_ps(fscal,dy22); |
2602 | tz = _mm_mul_ps(fscal,dz22); |
2603 | |
2604 | /* Update vectorial force */ |
2605 | fix2 = _mm_add_ps(fix2,tx); |
2606 | fiy2 = _mm_add_ps(fiy2,ty); |
2607 | fiz2 = _mm_add_ps(fiz2,tz); |
2608 | |
2609 | fjx2 = _mm_add_ps(fjx2,tx); |
2610 | fjy2 = _mm_add_ps(fjy2,ty); |
2611 | fjz2 = _mm_add_ps(fjz2,tz); |
2612 | |
2613 | } |
2614 | |
2615 | /************************** |
2616 | * CALCULATE INTERACTIONS * |
2617 | **************************/ |
2618 | |
2619 | if (gmx_mm_any_lt(rsq23,rcutoff2)) |
2620 | { |
2621 | |
2622 | r23 = _mm_mul_ps(rsq23,rinv23); |
2623 | r23 = _mm_andnot_ps(dummy_mask,r23); |
2624 | |
2625 | /* EWALD ELECTROSTATICS */ |
2626 | |
2627 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2628 | ewrt = _mm_mul_ps(r23,ewtabscale); |
2629 | ewitab = _mm_cvttps_epi32(ewrt); |
2630 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2631 | 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];})), |
2632 | 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];})), |
2633 | &ewtabF,&ewtabFn); |
2634 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2635 | felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec)); |
2636 | |
2637 | cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2); |
2638 | |
2639 | fscal = felec; |
2640 | |
2641 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2642 | |
2643 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2644 | |
2645 | /* Calculate temporary vectorial force */ |
2646 | tx = _mm_mul_ps(fscal,dx23); |
2647 | ty = _mm_mul_ps(fscal,dy23); |
2648 | tz = _mm_mul_ps(fscal,dz23); |
2649 | |
2650 | /* Update vectorial force */ |
2651 | fix2 = _mm_add_ps(fix2,tx); |
2652 | fiy2 = _mm_add_ps(fiy2,ty); |
2653 | fiz2 = _mm_add_ps(fiz2,tz); |
2654 | |
2655 | fjx3 = _mm_add_ps(fjx3,tx); |
2656 | fjy3 = _mm_add_ps(fjy3,ty); |
2657 | fjz3 = _mm_add_ps(fjz3,tz); |
2658 | |
2659 | } |
2660 | |
2661 | /************************** |
2662 | * CALCULATE INTERACTIONS * |
2663 | **************************/ |
2664 | |
2665 | if (gmx_mm_any_lt(rsq31,rcutoff2)) |
2666 | { |
2667 | |
2668 | r31 = _mm_mul_ps(rsq31,rinv31); |
2669 | r31 = _mm_andnot_ps(dummy_mask,r31); |
2670 | |
2671 | /* EWALD ELECTROSTATICS */ |
2672 | |
2673 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2674 | ewrt = _mm_mul_ps(r31,ewtabscale); |
2675 | ewitab = _mm_cvttps_epi32(ewrt); |
2676 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2677 | 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];})), |
2678 | 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];})), |
2679 | &ewtabF,&ewtabFn); |
2680 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2681 | felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec)); |
2682 | |
2683 | cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2); |
2684 | |
2685 | fscal = felec; |
2686 | |
2687 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2688 | |
2689 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2690 | |
2691 | /* Calculate temporary vectorial force */ |
2692 | tx = _mm_mul_ps(fscal,dx31); |
2693 | ty = _mm_mul_ps(fscal,dy31); |
2694 | tz = _mm_mul_ps(fscal,dz31); |
2695 | |
2696 | /* Update vectorial force */ |
2697 | fix3 = _mm_add_ps(fix3,tx); |
2698 | fiy3 = _mm_add_ps(fiy3,ty); |
2699 | fiz3 = _mm_add_ps(fiz3,tz); |
2700 | |
2701 | fjx1 = _mm_add_ps(fjx1,tx); |
2702 | fjy1 = _mm_add_ps(fjy1,ty); |
2703 | fjz1 = _mm_add_ps(fjz1,tz); |
2704 | |
2705 | } |
2706 | |
2707 | /************************** |
2708 | * CALCULATE INTERACTIONS * |
2709 | **************************/ |
2710 | |
2711 | if (gmx_mm_any_lt(rsq32,rcutoff2)) |
2712 | { |
2713 | |
2714 | r32 = _mm_mul_ps(rsq32,rinv32); |
2715 | r32 = _mm_andnot_ps(dummy_mask,r32); |
2716 | |
2717 | /* EWALD ELECTROSTATICS */ |
2718 | |
2719 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2720 | ewrt = _mm_mul_ps(r32,ewtabscale); |
2721 | ewitab = _mm_cvttps_epi32(ewrt); |
2722 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2723 | 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];})), |
2724 | 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];})), |
2725 | &ewtabF,&ewtabFn); |
2726 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2727 | felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec)); |
2728 | |
2729 | cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2); |
2730 | |
2731 | fscal = felec; |
2732 | |
2733 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2734 | |
2735 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2736 | |
2737 | /* Calculate temporary vectorial force */ |
2738 | tx = _mm_mul_ps(fscal,dx32); |
2739 | ty = _mm_mul_ps(fscal,dy32); |
2740 | tz = _mm_mul_ps(fscal,dz32); |
2741 | |
2742 | /* Update vectorial force */ |
2743 | fix3 = _mm_add_ps(fix3,tx); |
2744 | fiy3 = _mm_add_ps(fiy3,ty); |
2745 | fiz3 = _mm_add_ps(fiz3,tz); |
2746 | |
2747 | fjx2 = _mm_add_ps(fjx2,tx); |
2748 | fjy2 = _mm_add_ps(fjy2,ty); |
2749 | fjz2 = _mm_add_ps(fjz2,tz); |
2750 | |
2751 | } |
2752 | |
2753 | /************************** |
2754 | * CALCULATE INTERACTIONS * |
2755 | **************************/ |
2756 | |
2757 | if (gmx_mm_any_lt(rsq33,rcutoff2)) |
2758 | { |
2759 | |
2760 | r33 = _mm_mul_ps(rsq33,rinv33); |
2761 | r33 = _mm_andnot_ps(dummy_mask,r33); |
2762 | |
2763 | /* EWALD ELECTROSTATICS */ |
2764 | |
2765 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
2766 | ewrt = _mm_mul_ps(r33,ewtabscale); |
2767 | ewitab = _mm_cvttps_epi32(ewrt); |
2768 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
2769 | 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];})), |
2770 | 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];})), |
2771 | &ewtabF,&ewtabFn); |
2772 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
2773 | felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec)); |
2774 | |
2775 | cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2); |
2776 | |
2777 | fscal = felec; |
2778 | |
2779 | fscal = _mm_and_ps(fscal,cutoff_mask); |
2780 | |
2781 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
2782 | |
2783 | /* Calculate temporary vectorial force */ |
2784 | tx = _mm_mul_ps(fscal,dx33); |
2785 | ty = _mm_mul_ps(fscal,dy33); |
2786 | tz = _mm_mul_ps(fscal,dz33); |
2787 | |
2788 | /* Update vectorial force */ |
2789 | fix3 = _mm_add_ps(fix3,tx); |
2790 | fiy3 = _mm_add_ps(fiy3,ty); |
2791 | fiz3 = _mm_add_ps(fiz3,tz); |
2792 | |
2793 | fjx3 = _mm_add_ps(fjx3,tx); |
2794 | fjy3 = _mm_add_ps(fjy3,ty); |
2795 | fjz3 = _mm_add_ps(fjz3,tz); |
2796 | |
2797 | } |
2798 | |
2799 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
2800 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
2801 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
2802 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
2803 | |
2804 | gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
2805 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1, |
2806 | fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
2807 | |
2808 | /* Inner loop uses 393 flops */ |
2809 | } |
2810 | |
2811 | /* End of innermost loop */ |
2812 | |
2813 | gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
2814 | f+i_coord_offset,fshift+i_shift_offset); |
2815 | |
2816 | /* Increment number of inner iterations */ |
2817 | inneriter += j_index_end - j_index_start; |
2818 | |
2819 | /* Outer loop uses 24 flops */ |
2820 | } |
2821 | |
2822 | /* Increment number of outer iterations */ |
2823 | outeriter += nri; |
2824 | |
2825 | /* Update outer/inner flops */ |
2826 | |
2827 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*393)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*24 + inneriter *393; |
2828 | } |