Bug Summary

File:gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwNone_GeomW3W3_sse4_1_single.c
Location:line 113, column 22
Description:Value stored to 'one' during its initialization is never read

Annotated Source Code

1/*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35/*
36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
37 */
38#ifdef HAVE_CONFIG_H1
39#include <config.h>
40#endif
41
42#include <math.h>
43
44#include "../nb_kernel.h"
45#include "types/simple.h"
46#include "gromacs/math/vec.h"
47#include "nrnb.h"
48
49#include "gromacs/simd/math_x86_sse4_1_single.h"
50#include "kernelutil_x86_sse4_1_single.h"
51
52/*
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3W3_VF_sse4_1_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
58 */
59void
60nb_kernel_ElecEwSh_VdwNone_GeomW3W3_VF_sse4_1_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
68{
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
73 */
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real rcutoff_scalar;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 real scratch[4*DIM3];
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
85 int vdwioffset0;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
87 int vdwioffset1;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
89 int vdwioffset2;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
99 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
100 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
101 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
102 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
103 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
104 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
105 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
107 real *charge;
108 __m128i ewitab;
109 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
110 real *ewtab;
111 __m128 dummy_mask,cutoff_mask;
112 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
113 __m128 one = _mm_set1_ps(1.0);
Value stored to 'one' during its initialization is never read
114 __m128 two = _mm_set1_ps(2.0);
115 x = xx[0];
116 f = ff[0];
117
118 nri = nlist->nri;
119 iinr = nlist->iinr;
120 jindex = nlist->jindex;
121 jjnr = nlist->jjnr;
122 shiftidx = nlist->shift;
123 gid = nlist->gid;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm_set1_ps(fr->epsfac);
127 charge = mdatoms->chargeA;
128
129 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
130 ewtab = fr->ic->tabq_coul_FDV0;
131 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
132 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
133
134 /* Setup water-specific parameters */
135 inr = nlist->iinr[0];
136 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
137 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
138 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
139
140 jq0 = _mm_set1_ps(charge[inr+0]);
141 jq1 = _mm_set1_ps(charge[inr+1]);
142 jq2 = _mm_set1_ps(charge[inr+2]);
143 qq00 = _mm_mul_ps(iq0,jq0);
144 qq01 = _mm_mul_ps(iq0,jq1);
145 qq02 = _mm_mul_ps(iq0,jq2);
146 qq10 = _mm_mul_ps(iq1,jq0);
147 qq11 = _mm_mul_ps(iq1,jq1);
148 qq12 = _mm_mul_ps(iq1,jq2);
149 qq20 = _mm_mul_ps(iq2,jq0);
150 qq21 = _mm_mul_ps(iq2,jq1);
151 qq22 = _mm_mul_ps(iq2,jq2);
152
153 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
154 rcutoff_scalar = fr->rcoulomb;
155 rcutoff = _mm_set1_ps(rcutoff_scalar);
156 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
157
158 /* Avoid stupid compiler warnings */
159 jnrA = jnrB = jnrC = jnrD = 0;
160 j_coord_offsetA = 0;
161 j_coord_offsetB = 0;
162 j_coord_offsetC = 0;
163 j_coord_offsetD = 0;
164
165 outeriter = 0;
166 inneriter = 0;
167
168 for(iidx=0;iidx<4*DIM3;iidx++)
169 {
170 scratch[iidx] = 0.0;
171 }
172
173 /* Start outer loop over neighborlists */
174 for(iidx=0; iidx<nri; iidx++)
175 {
176 /* Load shift vector for this list */
177 i_shift_offset = DIM3*shiftidx[iidx];
178
179 /* Load limits for loop over neighbors */
180 j_index_start = jindex[iidx];
181 j_index_end = jindex[iidx+1];
182
183 /* Get outer coordinate index */
184 inr = iinr[iidx];
185 i_coord_offset = DIM3*inr;
186
187 /* Load i particle coords and add shift vector */
188 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
189 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
190
191 fix0 = _mm_setzero_ps();
192 fiy0 = _mm_setzero_ps();
193 fiz0 = _mm_setzero_ps();
194 fix1 = _mm_setzero_ps();
195 fiy1 = _mm_setzero_ps();
196 fiz1 = _mm_setzero_ps();
197 fix2 = _mm_setzero_ps();
198 fiy2 = _mm_setzero_ps();
199 fiz2 = _mm_setzero_ps();
200
201 /* Reset potential sums */
202 velecsum = _mm_setzero_ps();
203
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
206 {
207
208 /* Get j neighbor index, and coordinate index */
209 jnrA = jjnr[jidx];
210 jnrB = jjnr[jidx+1];
211 jnrC = jjnr[jidx+2];
212 jnrD = jjnr[jidx+3];
213 j_coord_offsetA = DIM3*jnrA;
214 j_coord_offsetB = DIM3*jnrB;
215 j_coord_offsetC = DIM3*jnrC;
216 j_coord_offsetD = DIM3*jnrD;
217
218 /* load j atom coordinates */
219 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
220 x+j_coord_offsetC,x+j_coord_offsetD,
221 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
222
223 /* Calculate displacement vector */
224 dx00 = _mm_sub_ps(ix0,jx0);
225 dy00 = _mm_sub_ps(iy0,jy0);
226 dz00 = _mm_sub_ps(iz0,jz0);
227 dx01 = _mm_sub_ps(ix0,jx1);
228 dy01 = _mm_sub_ps(iy0,jy1);
229 dz01 = _mm_sub_ps(iz0,jz1);
230 dx02 = _mm_sub_ps(ix0,jx2);
231 dy02 = _mm_sub_ps(iy0,jy2);
232 dz02 = _mm_sub_ps(iz0,jz2);
233 dx10 = _mm_sub_ps(ix1,jx0);
234 dy10 = _mm_sub_ps(iy1,jy0);
235 dz10 = _mm_sub_ps(iz1,jz0);
236 dx11 = _mm_sub_ps(ix1,jx1);
237 dy11 = _mm_sub_ps(iy1,jy1);
238 dz11 = _mm_sub_ps(iz1,jz1);
239 dx12 = _mm_sub_ps(ix1,jx2);
240 dy12 = _mm_sub_ps(iy1,jy2);
241 dz12 = _mm_sub_ps(iz1,jz2);
242 dx20 = _mm_sub_ps(ix2,jx0);
243 dy20 = _mm_sub_ps(iy2,jy0);
244 dz20 = _mm_sub_ps(iz2,jz0);
245 dx21 = _mm_sub_ps(ix2,jx1);
246 dy21 = _mm_sub_ps(iy2,jy1);
247 dz21 = _mm_sub_ps(iz2,jz1);
248 dx22 = _mm_sub_ps(ix2,jx2);
249 dy22 = _mm_sub_ps(iy2,jy2);
250 dz22 = _mm_sub_ps(iz2,jz2);
251
252 /* Calculate squared distance and things based on it */
253 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
254 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
255 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
256 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
257 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
258 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
259 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
260 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
261 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
262
263 rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00);
264 rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01);
265 rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02);
266 rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10);
267 rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11);
268 rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12);
269 rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20);
270 rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21);
271 rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22);
272
273 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
274 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
275 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
276 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
277 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
278 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
279 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
280 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
281 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
282
283 fjx0 = _mm_setzero_ps();
284 fjy0 = _mm_setzero_ps();
285 fjz0 = _mm_setzero_ps();
286 fjx1 = _mm_setzero_ps();
287 fjy1 = _mm_setzero_ps();
288 fjz1 = _mm_setzero_ps();
289 fjx2 = _mm_setzero_ps();
290 fjy2 = _mm_setzero_ps();
291 fjz2 = _mm_setzero_ps();
292
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
296
297 if (gmx_mm_any_lt(rsq00,rcutoff2))
298 {
299
300 r00 = _mm_mul_ps(rsq00,rinv00);
301
302 /* EWALD ELECTROSTATICS */
303
304 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
305 ewrt = _mm_mul_ps(r00,ewtabscale);
306 ewitab = _mm_cvttps_epi32(ewrt);
307 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
308 ewitab = _mm_slli_epi32(ewitab,2);
309 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
310 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
311 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
312 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
313 _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);
314 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
315 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
316 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
317 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
318
319 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
320
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velec = _mm_and_ps(velec,cutoff_mask);
323 velecsum = _mm_add_ps(velecsum,velec);
324
325 fscal = felec;
326
327 fscal = _mm_and_ps(fscal,cutoff_mask);
328
329 /* Calculate temporary vectorial force */
330 tx = _mm_mul_ps(fscal,dx00);
331 ty = _mm_mul_ps(fscal,dy00);
332 tz = _mm_mul_ps(fscal,dz00);
333
334 /* Update vectorial force */
335 fix0 = _mm_add_ps(fix0,tx);
336 fiy0 = _mm_add_ps(fiy0,ty);
337 fiz0 = _mm_add_ps(fiz0,tz);
338
339 fjx0 = _mm_add_ps(fjx0,tx);
340 fjy0 = _mm_add_ps(fjy0,ty);
341 fjz0 = _mm_add_ps(fjz0,tz);
342
343 }
344
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
348
349 if (gmx_mm_any_lt(rsq01,rcutoff2))
350 {
351
352 r01 = _mm_mul_ps(rsq01,rinv01);
353
354 /* EWALD ELECTROSTATICS */
355
356 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
357 ewrt = _mm_mul_ps(r01,ewtabscale);
358 ewitab = _mm_cvttps_epi32(ewrt);
359 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
360 ewitab = _mm_slli_epi32(ewitab,2);
361 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
362 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
363 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
364 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
365 _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);
366 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
367 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
368 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec));
369 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
370
371 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
372
373 /* Update potential sum for this i atom from the interaction with this j atom. */
374 velec = _mm_and_ps(velec,cutoff_mask);
375 velecsum = _mm_add_ps(velecsum,velec);
376
377 fscal = felec;
378
379 fscal = _mm_and_ps(fscal,cutoff_mask);
380
381 /* Calculate temporary vectorial force */
382 tx = _mm_mul_ps(fscal,dx01);
383 ty = _mm_mul_ps(fscal,dy01);
384 tz = _mm_mul_ps(fscal,dz01);
385
386 /* Update vectorial force */
387 fix0 = _mm_add_ps(fix0,tx);
388 fiy0 = _mm_add_ps(fiy0,ty);
389 fiz0 = _mm_add_ps(fiz0,tz);
390
391 fjx1 = _mm_add_ps(fjx1,tx);
392 fjy1 = _mm_add_ps(fjy1,ty);
393 fjz1 = _mm_add_ps(fjz1,tz);
394
395 }
396
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
400
401 if (gmx_mm_any_lt(rsq02,rcutoff2))
402 {
403
404 r02 = _mm_mul_ps(rsq02,rinv02);
405
406 /* EWALD ELECTROSTATICS */
407
408 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
409 ewrt = _mm_mul_ps(r02,ewtabscale);
410 ewitab = _mm_cvttps_epi32(ewrt);
411 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
412 ewitab = _mm_slli_epi32(ewitab,2);
413 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
414 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
415 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
416 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
417 _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);
418 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
419 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
420 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec));
421 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
422
423 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
424
425 /* Update potential sum for this i atom from the interaction with this j atom. */
426 velec = _mm_and_ps(velec,cutoff_mask);
427 velecsum = _mm_add_ps(velecsum,velec);
428
429 fscal = felec;
430
431 fscal = _mm_and_ps(fscal,cutoff_mask);
432
433 /* Calculate temporary vectorial force */
434 tx = _mm_mul_ps(fscal,dx02);
435 ty = _mm_mul_ps(fscal,dy02);
436 tz = _mm_mul_ps(fscal,dz02);
437
438 /* Update vectorial force */
439 fix0 = _mm_add_ps(fix0,tx);
440 fiy0 = _mm_add_ps(fiy0,ty);
441 fiz0 = _mm_add_ps(fiz0,tz);
442
443 fjx2 = _mm_add_ps(fjx2,tx);
444 fjy2 = _mm_add_ps(fjy2,ty);
445 fjz2 = _mm_add_ps(fjz2,tz);
446
447 }
448
449 /**************************
450 * CALCULATE INTERACTIONS *
451 **************************/
452
453 if (gmx_mm_any_lt(rsq10,rcutoff2))
454 {
455
456 r10 = _mm_mul_ps(rsq10,rinv10);
457
458 /* EWALD ELECTROSTATICS */
459
460 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
461 ewrt = _mm_mul_ps(r10,ewtabscale);
462 ewitab = _mm_cvttps_epi32(ewrt);
463 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
464 ewitab = _mm_slli_epi32(ewitab,2);
465 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
466 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
467 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
468 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
469 _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);
470 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
471 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
472 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
473 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
474
475 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
476
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velec = _mm_and_ps(velec,cutoff_mask);
479 velecsum = _mm_add_ps(velecsum,velec);
480
481 fscal = felec;
482
483 fscal = _mm_and_ps(fscal,cutoff_mask);
484
485 /* Calculate temporary vectorial force */
486 tx = _mm_mul_ps(fscal,dx10);
487 ty = _mm_mul_ps(fscal,dy10);
488 tz = _mm_mul_ps(fscal,dz10);
489
490 /* Update vectorial force */
491 fix1 = _mm_add_ps(fix1,tx);
492 fiy1 = _mm_add_ps(fiy1,ty);
493 fiz1 = _mm_add_ps(fiz1,tz);
494
495 fjx0 = _mm_add_ps(fjx0,tx);
496 fjy0 = _mm_add_ps(fjy0,ty);
497 fjz0 = _mm_add_ps(fjz0,tz);
498
499 }
500
501 /**************************
502 * CALCULATE INTERACTIONS *
503 **************************/
504
505 if (gmx_mm_any_lt(rsq11,rcutoff2))
506 {
507
508 r11 = _mm_mul_ps(rsq11,rinv11);
509
510 /* EWALD ELECTROSTATICS */
511
512 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
513 ewrt = _mm_mul_ps(r11,ewtabscale);
514 ewitab = _mm_cvttps_epi32(ewrt);
515 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
516 ewitab = _mm_slli_epi32(ewitab,2);
517 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
518 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
519 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
520 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
521 _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);
522 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
523 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
524 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
525 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
526
527 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
528
529 /* Update potential sum for this i atom from the interaction with this j atom. */
530 velec = _mm_and_ps(velec,cutoff_mask);
531 velecsum = _mm_add_ps(velecsum,velec);
532
533 fscal = felec;
534
535 fscal = _mm_and_ps(fscal,cutoff_mask);
536
537 /* Calculate temporary vectorial force */
538 tx = _mm_mul_ps(fscal,dx11);
539 ty = _mm_mul_ps(fscal,dy11);
540 tz = _mm_mul_ps(fscal,dz11);
541
542 /* Update vectorial force */
543 fix1 = _mm_add_ps(fix1,tx);
544 fiy1 = _mm_add_ps(fiy1,ty);
545 fiz1 = _mm_add_ps(fiz1,tz);
546
547 fjx1 = _mm_add_ps(fjx1,tx);
548 fjy1 = _mm_add_ps(fjy1,ty);
549 fjz1 = _mm_add_ps(fjz1,tz);
550
551 }
552
553 /**************************
554 * CALCULATE INTERACTIONS *
555 **************************/
556
557 if (gmx_mm_any_lt(rsq12,rcutoff2))
558 {
559
560 r12 = _mm_mul_ps(rsq12,rinv12);
561
562 /* EWALD ELECTROSTATICS */
563
564 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
565 ewrt = _mm_mul_ps(r12,ewtabscale);
566 ewitab = _mm_cvttps_epi32(ewrt);
567 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
568 ewitab = _mm_slli_epi32(ewitab,2);
569 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
570 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
571 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
572 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
573 _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);
574 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
575 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
576 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
577 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
578
579 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
580
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_and_ps(velec,cutoff_mask);
583 velecsum = _mm_add_ps(velecsum,velec);
584
585 fscal = felec;
586
587 fscal = _mm_and_ps(fscal,cutoff_mask);
588
589 /* Calculate temporary vectorial force */
590 tx = _mm_mul_ps(fscal,dx12);
591 ty = _mm_mul_ps(fscal,dy12);
592 tz = _mm_mul_ps(fscal,dz12);
593
594 /* Update vectorial force */
595 fix1 = _mm_add_ps(fix1,tx);
596 fiy1 = _mm_add_ps(fiy1,ty);
597 fiz1 = _mm_add_ps(fiz1,tz);
598
599 fjx2 = _mm_add_ps(fjx2,tx);
600 fjy2 = _mm_add_ps(fjy2,ty);
601 fjz2 = _mm_add_ps(fjz2,tz);
602
603 }
604
605 /**************************
606 * CALCULATE INTERACTIONS *
607 **************************/
608
609 if (gmx_mm_any_lt(rsq20,rcutoff2))
610 {
611
612 r20 = _mm_mul_ps(rsq20,rinv20);
613
614 /* EWALD ELECTROSTATICS */
615
616 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
617 ewrt = _mm_mul_ps(r20,ewtabscale);
618 ewitab = _mm_cvttps_epi32(ewrt);
619 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
620 ewitab = _mm_slli_epi32(ewitab,2);
621 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
622 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
623 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
624 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
625 _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);
626 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
627 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
628 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
629 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
630
631 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
632
633 /* Update potential sum for this i atom from the interaction with this j atom. */
634 velec = _mm_and_ps(velec,cutoff_mask);
635 velecsum = _mm_add_ps(velecsum,velec);
636
637 fscal = felec;
638
639 fscal = _mm_and_ps(fscal,cutoff_mask);
640
641 /* Calculate temporary vectorial force */
642 tx = _mm_mul_ps(fscal,dx20);
643 ty = _mm_mul_ps(fscal,dy20);
644 tz = _mm_mul_ps(fscal,dz20);
645
646 /* Update vectorial force */
647 fix2 = _mm_add_ps(fix2,tx);
648 fiy2 = _mm_add_ps(fiy2,ty);
649 fiz2 = _mm_add_ps(fiz2,tz);
650
651 fjx0 = _mm_add_ps(fjx0,tx);
652 fjy0 = _mm_add_ps(fjy0,ty);
653 fjz0 = _mm_add_ps(fjz0,tz);
654
655 }
656
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
660
661 if (gmx_mm_any_lt(rsq21,rcutoff2))
662 {
663
664 r21 = _mm_mul_ps(rsq21,rinv21);
665
666 /* EWALD ELECTROSTATICS */
667
668 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
669 ewrt = _mm_mul_ps(r21,ewtabscale);
670 ewitab = _mm_cvttps_epi32(ewrt);
671 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
672 ewitab = _mm_slli_epi32(ewitab,2);
673 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
674 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
675 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
676 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
677 _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);
678 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
679 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
680 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
681 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
682
683 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
684
685 /* Update potential sum for this i atom from the interaction with this j atom. */
686 velec = _mm_and_ps(velec,cutoff_mask);
687 velecsum = _mm_add_ps(velecsum,velec);
688
689 fscal = felec;
690
691 fscal = _mm_and_ps(fscal,cutoff_mask);
692
693 /* Calculate temporary vectorial force */
694 tx = _mm_mul_ps(fscal,dx21);
695 ty = _mm_mul_ps(fscal,dy21);
696 tz = _mm_mul_ps(fscal,dz21);
697
698 /* Update vectorial force */
699 fix2 = _mm_add_ps(fix2,tx);
700 fiy2 = _mm_add_ps(fiy2,ty);
701 fiz2 = _mm_add_ps(fiz2,tz);
702
703 fjx1 = _mm_add_ps(fjx1,tx);
704 fjy1 = _mm_add_ps(fjy1,ty);
705 fjz1 = _mm_add_ps(fjz1,tz);
706
707 }
708
709 /**************************
710 * CALCULATE INTERACTIONS *
711 **************************/
712
713 if (gmx_mm_any_lt(rsq22,rcutoff2))
714 {
715
716 r22 = _mm_mul_ps(rsq22,rinv22);
717
718 /* EWALD ELECTROSTATICS */
719
720 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
721 ewrt = _mm_mul_ps(r22,ewtabscale);
722 ewitab = _mm_cvttps_epi32(ewrt);
723 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
724 ewitab = _mm_slli_epi32(ewitab,2);
725 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
726 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
727 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
728 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
729 _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);
730 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
731 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
732 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
733 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
734
735 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
736
737 /* Update potential sum for this i atom from the interaction with this j atom. */
738 velec = _mm_and_ps(velec,cutoff_mask);
739 velecsum = _mm_add_ps(velecsum,velec);
740
741 fscal = felec;
742
743 fscal = _mm_and_ps(fscal,cutoff_mask);
744
745 /* Calculate temporary vectorial force */
746 tx = _mm_mul_ps(fscal,dx22);
747 ty = _mm_mul_ps(fscal,dy22);
748 tz = _mm_mul_ps(fscal,dz22);
749
750 /* Update vectorial force */
751 fix2 = _mm_add_ps(fix2,tx);
752 fiy2 = _mm_add_ps(fiy2,ty);
753 fiz2 = _mm_add_ps(fiz2,tz);
754
755 fjx2 = _mm_add_ps(fjx2,tx);
756 fjy2 = _mm_add_ps(fjy2,ty);
757 fjz2 = _mm_add_ps(fjz2,tz);
758
759 }
760
761 fjptrA = f+j_coord_offsetA;
762 fjptrB = f+j_coord_offsetB;
763 fjptrC = f+j_coord_offsetC;
764 fjptrD = f+j_coord_offsetD;
765
766 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
767 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
768
769 /* Inner loop uses 414 flops */
770 }
771
772 if(jidx<j_index_end)
773 {
774
775 /* Get j neighbor index, and coordinate index */
776 jnrlistA = jjnr[jidx];
777 jnrlistB = jjnr[jidx+1];
778 jnrlistC = jjnr[jidx+2];
779 jnrlistD = jjnr[jidx+3];
780 /* Sign of each element will be negative for non-real atoms.
781 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
782 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
783 */
784 dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
785 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
786 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
787 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
788 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
789 j_coord_offsetA = DIM3*jnrA;
790 j_coord_offsetB = DIM3*jnrB;
791 j_coord_offsetC = DIM3*jnrC;
792 j_coord_offsetD = DIM3*jnrD;
793
794 /* load j atom coordinates */
795 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
796 x+j_coord_offsetC,x+j_coord_offsetD,
797 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
798
799 /* Calculate displacement vector */
800 dx00 = _mm_sub_ps(ix0,jx0);
801 dy00 = _mm_sub_ps(iy0,jy0);
802 dz00 = _mm_sub_ps(iz0,jz0);
803 dx01 = _mm_sub_ps(ix0,jx1);
804 dy01 = _mm_sub_ps(iy0,jy1);
805 dz01 = _mm_sub_ps(iz0,jz1);
806 dx02 = _mm_sub_ps(ix0,jx2);
807 dy02 = _mm_sub_ps(iy0,jy2);
808 dz02 = _mm_sub_ps(iz0,jz2);
809 dx10 = _mm_sub_ps(ix1,jx0);
810 dy10 = _mm_sub_ps(iy1,jy0);
811 dz10 = _mm_sub_ps(iz1,jz0);
812 dx11 = _mm_sub_ps(ix1,jx1);
813 dy11 = _mm_sub_ps(iy1,jy1);
814 dz11 = _mm_sub_ps(iz1,jz1);
815 dx12 = _mm_sub_ps(ix1,jx2);
816 dy12 = _mm_sub_ps(iy1,jy2);
817 dz12 = _mm_sub_ps(iz1,jz2);
818 dx20 = _mm_sub_ps(ix2,jx0);
819 dy20 = _mm_sub_ps(iy2,jy0);
820 dz20 = _mm_sub_ps(iz2,jz0);
821 dx21 = _mm_sub_ps(ix2,jx1);
822 dy21 = _mm_sub_ps(iy2,jy1);
823 dz21 = _mm_sub_ps(iz2,jz1);
824 dx22 = _mm_sub_ps(ix2,jx2);
825 dy22 = _mm_sub_ps(iy2,jy2);
826 dz22 = _mm_sub_ps(iz2,jz2);
827
828 /* Calculate squared distance and things based on it */
829 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
830 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
831 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
832 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
833 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
834 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
835 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
836 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
837 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
838
839 rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00);
840 rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01);
841 rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02);
842 rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10);
843 rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11);
844 rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12);
845 rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20);
846 rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21);
847 rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22);
848
849 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
850 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
851 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
852 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
853 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
854 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
855 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
856 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
857 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
858
859 fjx0 = _mm_setzero_ps();
860 fjy0 = _mm_setzero_ps();
861 fjz0 = _mm_setzero_ps();
862 fjx1 = _mm_setzero_ps();
863 fjy1 = _mm_setzero_ps();
864 fjz1 = _mm_setzero_ps();
865 fjx2 = _mm_setzero_ps();
866 fjy2 = _mm_setzero_ps();
867 fjz2 = _mm_setzero_ps();
868
869 /**************************
870 * CALCULATE INTERACTIONS *
871 **************************/
872
873 if (gmx_mm_any_lt(rsq00,rcutoff2))
874 {
875
876 r00 = _mm_mul_ps(rsq00,rinv00);
877 r00 = _mm_andnot_ps(dummy_mask,r00);
878
879 /* EWALD ELECTROSTATICS */
880
881 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
882 ewrt = _mm_mul_ps(r00,ewtabscale);
883 ewitab = _mm_cvttps_epi32(ewrt);
884 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
885 ewitab = _mm_slli_epi32(ewitab,2);
886 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
887 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
888 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
889 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
890 _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);
891 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
892 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
893 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
894 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
895
896 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
897
898 /* Update potential sum for this i atom from the interaction with this j atom. */
899 velec = _mm_and_ps(velec,cutoff_mask);
900 velec = _mm_andnot_ps(dummy_mask,velec);
901 velecsum = _mm_add_ps(velecsum,velec);
902
903 fscal = felec;
904
905 fscal = _mm_and_ps(fscal,cutoff_mask);
906
907 fscal = _mm_andnot_ps(dummy_mask,fscal);
908
909 /* Calculate temporary vectorial force */
910 tx = _mm_mul_ps(fscal,dx00);
911 ty = _mm_mul_ps(fscal,dy00);
912 tz = _mm_mul_ps(fscal,dz00);
913
914 /* Update vectorial force */
915 fix0 = _mm_add_ps(fix0,tx);
916 fiy0 = _mm_add_ps(fiy0,ty);
917 fiz0 = _mm_add_ps(fiz0,tz);
918
919 fjx0 = _mm_add_ps(fjx0,tx);
920 fjy0 = _mm_add_ps(fjy0,ty);
921 fjz0 = _mm_add_ps(fjz0,tz);
922
923 }
924
925 /**************************
926 * CALCULATE INTERACTIONS *
927 **************************/
928
929 if (gmx_mm_any_lt(rsq01,rcutoff2))
930 {
931
932 r01 = _mm_mul_ps(rsq01,rinv01);
933 r01 = _mm_andnot_ps(dummy_mask,r01);
934
935 /* EWALD ELECTROSTATICS */
936
937 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
938 ewrt = _mm_mul_ps(r01,ewtabscale);
939 ewitab = _mm_cvttps_epi32(ewrt);
940 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
941 ewitab = _mm_slli_epi32(ewitab,2);
942 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
943 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
944 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
945 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
946 _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);
947 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
948 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
949 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec));
950 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
951
952 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
953
954 /* Update potential sum for this i atom from the interaction with this j atom. */
955 velec = _mm_and_ps(velec,cutoff_mask);
956 velec = _mm_andnot_ps(dummy_mask,velec);
957 velecsum = _mm_add_ps(velecsum,velec);
958
959 fscal = felec;
960
961 fscal = _mm_and_ps(fscal,cutoff_mask);
962
963 fscal = _mm_andnot_ps(dummy_mask,fscal);
964
965 /* Calculate temporary vectorial force */
966 tx = _mm_mul_ps(fscal,dx01);
967 ty = _mm_mul_ps(fscal,dy01);
968 tz = _mm_mul_ps(fscal,dz01);
969
970 /* Update vectorial force */
971 fix0 = _mm_add_ps(fix0,tx);
972 fiy0 = _mm_add_ps(fiy0,ty);
973 fiz0 = _mm_add_ps(fiz0,tz);
974
975 fjx1 = _mm_add_ps(fjx1,tx);
976 fjy1 = _mm_add_ps(fjy1,ty);
977 fjz1 = _mm_add_ps(fjz1,tz);
978
979 }
980
981 /**************************
982 * CALCULATE INTERACTIONS *
983 **************************/
984
985 if (gmx_mm_any_lt(rsq02,rcutoff2))
986 {
987
988 r02 = _mm_mul_ps(rsq02,rinv02);
989 r02 = _mm_andnot_ps(dummy_mask,r02);
990
991 /* EWALD ELECTROSTATICS */
992
993 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
994 ewrt = _mm_mul_ps(r02,ewtabscale);
995 ewitab = _mm_cvttps_epi32(ewrt);
996 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
997 ewitab = _mm_slli_epi32(ewitab,2);
998 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
999 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
1000 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
1001 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
1002 _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);
1003 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1004 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1005 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec));
1006 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1007
1008 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1009
1010 /* Update potential sum for this i atom from the interaction with this j atom. */
1011 velec = _mm_and_ps(velec,cutoff_mask);
1012 velec = _mm_andnot_ps(dummy_mask,velec);
1013 velecsum = _mm_add_ps(velecsum,velec);
1014
1015 fscal = felec;
1016
1017 fscal = _mm_and_ps(fscal,cutoff_mask);
1018
1019 fscal = _mm_andnot_ps(dummy_mask,fscal);
1020
1021 /* Calculate temporary vectorial force */
1022 tx = _mm_mul_ps(fscal,dx02);
1023 ty = _mm_mul_ps(fscal,dy02);
1024 tz = _mm_mul_ps(fscal,dz02);
1025
1026 /* Update vectorial force */
1027 fix0 = _mm_add_ps(fix0,tx);
1028 fiy0 = _mm_add_ps(fiy0,ty);
1029 fiz0 = _mm_add_ps(fiz0,tz);
1030
1031 fjx2 = _mm_add_ps(fjx2,tx);
1032 fjy2 = _mm_add_ps(fjy2,ty);
1033 fjz2 = _mm_add_ps(fjz2,tz);
1034
1035 }
1036
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1040
1041 if (gmx_mm_any_lt(rsq10,rcutoff2))
1042 {
1043
1044 r10 = _mm_mul_ps(rsq10,rinv10);
1045 r10 = _mm_andnot_ps(dummy_mask,r10);
1046
1047 /* EWALD ELECTROSTATICS */
1048
1049 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1050 ewrt = _mm_mul_ps(r10,ewtabscale);
1051 ewitab = _mm_cvttps_epi32(ewrt);
1052 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1053 ewitab = _mm_slli_epi32(ewitab,2);
1054 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
1055 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
1056 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
1057 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
1058 _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);
1059 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1060 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1061 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
1062 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1063
1064 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1065
1066 /* Update potential sum for this i atom from the interaction with this j atom. */
1067 velec = _mm_and_ps(velec,cutoff_mask);
1068 velec = _mm_andnot_ps(dummy_mask,velec);
1069 velecsum = _mm_add_ps(velecsum,velec);
1070
1071 fscal = felec;
1072
1073 fscal = _mm_and_ps(fscal,cutoff_mask);
1074
1075 fscal = _mm_andnot_ps(dummy_mask,fscal);
1076
1077 /* Calculate temporary vectorial force */
1078 tx = _mm_mul_ps(fscal,dx10);
1079 ty = _mm_mul_ps(fscal,dy10);
1080 tz = _mm_mul_ps(fscal,dz10);
1081
1082 /* Update vectorial force */
1083 fix1 = _mm_add_ps(fix1,tx);
1084 fiy1 = _mm_add_ps(fiy1,ty);
1085 fiz1 = _mm_add_ps(fiz1,tz);
1086
1087 fjx0 = _mm_add_ps(fjx0,tx);
1088 fjy0 = _mm_add_ps(fjy0,ty);
1089 fjz0 = _mm_add_ps(fjz0,tz);
1090
1091 }
1092
1093 /**************************
1094 * CALCULATE INTERACTIONS *
1095 **************************/
1096
1097 if (gmx_mm_any_lt(rsq11,rcutoff2))
1098 {
1099
1100 r11 = _mm_mul_ps(rsq11,rinv11);
1101 r11 = _mm_andnot_ps(dummy_mask,r11);
1102
1103 /* EWALD ELECTROSTATICS */
1104
1105 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1106 ewrt = _mm_mul_ps(r11,ewtabscale);
1107 ewitab = _mm_cvttps_epi32(ewrt);
1108 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1109 ewitab = _mm_slli_epi32(ewitab,2);
1110 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
1111 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
1112 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
1113 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
1114 _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);
1115 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1116 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1117 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
1118 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1119
1120 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1121
1122 /* Update potential sum for this i atom from the interaction with this j atom. */
1123 velec = _mm_and_ps(velec,cutoff_mask);
1124 velec = _mm_andnot_ps(dummy_mask,velec);
1125 velecsum = _mm_add_ps(velecsum,velec);
1126
1127 fscal = felec;
1128
1129 fscal = _mm_and_ps(fscal,cutoff_mask);
1130
1131 fscal = _mm_andnot_ps(dummy_mask,fscal);
1132
1133 /* Calculate temporary vectorial force */
1134 tx = _mm_mul_ps(fscal,dx11);
1135 ty = _mm_mul_ps(fscal,dy11);
1136 tz = _mm_mul_ps(fscal,dz11);
1137
1138 /* Update vectorial force */
1139 fix1 = _mm_add_ps(fix1,tx);
1140 fiy1 = _mm_add_ps(fiy1,ty);
1141 fiz1 = _mm_add_ps(fiz1,tz);
1142
1143 fjx1 = _mm_add_ps(fjx1,tx);
1144 fjy1 = _mm_add_ps(fjy1,ty);
1145 fjz1 = _mm_add_ps(fjz1,tz);
1146
1147 }
1148
1149 /**************************
1150 * CALCULATE INTERACTIONS *
1151 **************************/
1152
1153 if (gmx_mm_any_lt(rsq12,rcutoff2))
1154 {
1155
1156 r12 = _mm_mul_ps(rsq12,rinv12);
1157 r12 = _mm_andnot_ps(dummy_mask,r12);
1158
1159 /* EWALD ELECTROSTATICS */
1160
1161 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1162 ewrt = _mm_mul_ps(r12,ewtabscale);
1163 ewitab = _mm_cvttps_epi32(ewrt);
1164 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1165 ewitab = _mm_slli_epi32(ewitab,2);
1166 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
1167 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
1168 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
1169 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
1170 _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);
1171 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1172 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1173 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
1174 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1175
1176 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1177
1178 /* Update potential sum for this i atom from the interaction with this j atom. */
1179 velec = _mm_and_ps(velec,cutoff_mask);
1180 velec = _mm_andnot_ps(dummy_mask,velec);
1181 velecsum = _mm_add_ps(velecsum,velec);
1182
1183 fscal = felec;
1184
1185 fscal = _mm_and_ps(fscal,cutoff_mask);
1186
1187 fscal = _mm_andnot_ps(dummy_mask,fscal);
1188
1189 /* Calculate temporary vectorial force */
1190 tx = _mm_mul_ps(fscal,dx12);
1191 ty = _mm_mul_ps(fscal,dy12);
1192 tz = _mm_mul_ps(fscal,dz12);
1193
1194 /* Update vectorial force */
1195 fix1 = _mm_add_ps(fix1,tx);
1196 fiy1 = _mm_add_ps(fiy1,ty);
1197 fiz1 = _mm_add_ps(fiz1,tz);
1198
1199 fjx2 = _mm_add_ps(fjx2,tx);
1200 fjy2 = _mm_add_ps(fjy2,ty);
1201 fjz2 = _mm_add_ps(fjz2,tz);
1202
1203 }
1204
1205 /**************************
1206 * CALCULATE INTERACTIONS *
1207 **************************/
1208
1209 if (gmx_mm_any_lt(rsq20,rcutoff2))
1210 {
1211
1212 r20 = _mm_mul_ps(rsq20,rinv20);
1213 r20 = _mm_andnot_ps(dummy_mask,r20);
1214
1215 /* EWALD ELECTROSTATICS */
1216
1217 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1218 ewrt = _mm_mul_ps(r20,ewtabscale);
1219 ewitab = _mm_cvttps_epi32(ewrt);
1220 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1221 ewitab = _mm_slli_epi32(ewitab,2);
1222 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
1223 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
1224 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
1225 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
1226 _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);
1227 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1228 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1229 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
1230 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1231
1232 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1233
1234 /* Update potential sum for this i atom from the interaction with this j atom. */
1235 velec = _mm_and_ps(velec,cutoff_mask);
1236 velec = _mm_andnot_ps(dummy_mask,velec);
1237 velecsum = _mm_add_ps(velecsum,velec);
1238
1239 fscal = felec;
1240
1241 fscal = _mm_and_ps(fscal,cutoff_mask);
1242
1243 fscal = _mm_andnot_ps(dummy_mask,fscal);
1244
1245 /* Calculate temporary vectorial force */
1246 tx = _mm_mul_ps(fscal,dx20);
1247 ty = _mm_mul_ps(fscal,dy20);
1248 tz = _mm_mul_ps(fscal,dz20);
1249
1250 /* Update vectorial force */
1251 fix2 = _mm_add_ps(fix2,tx);
1252 fiy2 = _mm_add_ps(fiy2,ty);
1253 fiz2 = _mm_add_ps(fiz2,tz);
1254
1255 fjx0 = _mm_add_ps(fjx0,tx);
1256 fjy0 = _mm_add_ps(fjy0,ty);
1257 fjz0 = _mm_add_ps(fjz0,tz);
1258
1259 }
1260
1261 /**************************
1262 * CALCULATE INTERACTIONS *
1263 **************************/
1264
1265 if (gmx_mm_any_lt(rsq21,rcutoff2))
1266 {
1267
1268 r21 = _mm_mul_ps(rsq21,rinv21);
1269 r21 = _mm_andnot_ps(dummy_mask,r21);
1270
1271 /* EWALD ELECTROSTATICS */
1272
1273 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1274 ewrt = _mm_mul_ps(r21,ewtabscale);
1275 ewitab = _mm_cvttps_epi32(ewrt);
1276 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1277 ewitab = _mm_slli_epi32(ewitab,2);
1278 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
1279 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
1280 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
1281 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
1282 _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);
1283 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1284 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1285 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
1286 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1287
1288 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1289
1290 /* Update potential sum for this i atom from the interaction with this j atom. */
1291 velec = _mm_and_ps(velec,cutoff_mask);
1292 velec = _mm_andnot_ps(dummy_mask,velec);
1293 velecsum = _mm_add_ps(velecsum,velec);
1294
1295 fscal = felec;
1296
1297 fscal = _mm_and_ps(fscal,cutoff_mask);
1298
1299 fscal = _mm_andnot_ps(dummy_mask,fscal);
1300
1301 /* Calculate temporary vectorial force */
1302 tx = _mm_mul_ps(fscal,dx21);
1303 ty = _mm_mul_ps(fscal,dy21);
1304 tz = _mm_mul_ps(fscal,dz21);
1305
1306 /* Update vectorial force */
1307 fix2 = _mm_add_ps(fix2,tx);
1308 fiy2 = _mm_add_ps(fiy2,ty);
1309 fiz2 = _mm_add_ps(fiz2,tz);
1310
1311 fjx1 = _mm_add_ps(fjx1,tx);
1312 fjy1 = _mm_add_ps(fjy1,ty);
1313 fjz1 = _mm_add_ps(fjz1,tz);
1314
1315 }
1316
1317 /**************************
1318 * CALCULATE INTERACTIONS *
1319 **************************/
1320
1321 if (gmx_mm_any_lt(rsq22,rcutoff2))
1322 {
1323
1324 r22 = _mm_mul_ps(rsq22,rinv22);
1325 r22 = _mm_andnot_ps(dummy_mask,r22);
1326
1327 /* EWALD ELECTROSTATICS */
1328
1329 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1330 ewrt = _mm_mul_ps(r22,ewtabscale);
1331 ewitab = _mm_cvttps_epi32(ewrt);
1332 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1333 ewitab = _mm_slli_epi32(ewitab,2);
1334 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})) );
1335 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})) );
1336 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})) );
1337 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})) );
1338 _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);
1339 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1340 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1341 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
1342 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1343
1344 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1345
1346 /* Update potential sum for this i atom from the interaction with this j atom. */
1347 velec = _mm_and_ps(velec,cutoff_mask);
1348 velec = _mm_andnot_ps(dummy_mask,velec);
1349 velecsum = _mm_add_ps(velecsum,velec);
1350
1351 fscal = felec;
1352
1353 fscal = _mm_and_ps(fscal,cutoff_mask);
1354
1355 fscal = _mm_andnot_ps(dummy_mask,fscal);
1356
1357 /* Calculate temporary vectorial force */
1358 tx = _mm_mul_ps(fscal,dx22);
1359 ty = _mm_mul_ps(fscal,dy22);
1360 tz = _mm_mul_ps(fscal,dz22);
1361
1362 /* Update vectorial force */
1363 fix2 = _mm_add_ps(fix2,tx);
1364 fiy2 = _mm_add_ps(fiy2,ty);
1365 fiz2 = _mm_add_ps(fiz2,tz);
1366
1367 fjx2 = _mm_add_ps(fjx2,tx);
1368 fjy2 = _mm_add_ps(fjy2,ty);
1369 fjz2 = _mm_add_ps(fjz2,tz);
1370
1371 }
1372
1373 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1374 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1375 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1376 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1377
1378 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1379 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1380
1381 /* Inner loop uses 423 flops */
1382 }
1383
1384 /* End of innermost loop */
1385
1386 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1387 f+i_coord_offset,fshift+i_shift_offset);
1388
1389 ggid = gid[iidx];
1390 /* Update potential energies */
1391 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1392
1393 /* Increment number of inner iterations */
1394 inneriter += j_index_end - j_index_start;
1395
1396 /* Outer loop uses 19 flops */
1397 }
1398
1399 /* Increment number of outer iterations */
1400 outeriter += nri;
1401
1402 /* Update outer/inner flops */
1403
1404 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*423)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_VF] += outeriter*19 + inneriter
*423;
1405}
1406/*
1407 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_sse4_1_single
1408 * Electrostatics interaction: Ewald
1409 * VdW interaction: None
1410 * Geometry: Water3-Water3
1411 * Calculate force/pot: Force
1412 */
1413void
1414nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_sse4_1_single
1415 (t_nblist * gmx_restrict nlist,
1416 rvec * gmx_restrict xx,
1417 rvec * gmx_restrict ff,
1418 t_forcerec * gmx_restrict fr,
1419 t_mdatoms * gmx_restrict mdatoms,
1420 nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data,
1421 t_nrnb * gmx_restrict nrnb)
1422{
1423 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1424 * just 0 for non-waters.
1425 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1426 * jnr indices corresponding to data put in the four positions in the SIMD register.
1427 */
1428 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1429 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1430 int jnrA,jnrB,jnrC,jnrD;
1431 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1432 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1433 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1434 real rcutoff_scalar;
1435 real *shiftvec,*fshift,*x,*f;
1436 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1437 real scratch[4*DIM3];
1438 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1439 int vdwioffset0;
1440 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1441 int vdwioffset1;
1442 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1443 int vdwioffset2;
1444 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1445 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1446 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1447 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1448 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1449 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1450 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1451 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1452 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1453 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1454 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1455 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1456 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1457 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1458 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1459 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1460 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1461 real *charge;
1462 __m128i ewitab;
1463 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1464 real *ewtab;
1465 __m128 dummy_mask,cutoff_mask;
1466 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1467 __m128 one = _mm_set1_ps(1.0);
1468 __m128 two = _mm_set1_ps(2.0);
1469 x = xx[0];
1470 f = ff[0];
1471
1472 nri = nlist->nri;
1473 iinr = nlist->iinr;
1474 jindex = nlist->jindex;
1475 jjnr = nlist->jjnr;
1476 shiftidx = nlist->shift;
1477 gid = nlist->gid;
1478 shiftvec = fr->shift_vec[0];
1479 fshift = fr->fshift[0];
1480 facel = _mm_set1_ps(fr->epsfac);
1481 charge = mdatoms->chargeA;
1482
1483 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1484 ewtab = fr->ic->tabq_coul_F;
1485 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1486 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1487
1488 /* Setup water-specific parameters */
1489 inr = nlist->iinr[0];
1490 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1491 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1492 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1493
1494 jq0 = _mm_set1_ps(charge[inr+0]);
1495 jq1 = _mm_set1_ps(charge[inr+1]);
1496 jq2 = _mm_set1_ps(charge[inr+2]);
1497 qq00 = _mm_mul_ps(iq0,jq0);
1498 qq01 = _mm_mul_ps(iq0,jq1);
1499 qq02 = _mm_mul_ps(iq0,jq2);
1500 qq10 = _mm_mul_ps(iq1,jq0);
1501 qq11 = _mm_mul_ps(iq1,jq1);
1502 qq12 = _mm_mul_ps(iq1,jq2);
1503 qq20 = _mm_mul_ps(iq2,jq0);
1504 qq21 = _mm_mul_ps(iq2,jq1);
1505 qq22 = _mm_mul_ps(iq2,jq2);
1506
1507 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1508 rcutoff_scalar = fr->rcoulomb;
1509 rcutoff = _mm_set1_ps(rcutoff_scalar);
1510 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1511
1512 /* Avoid stupid compiler warnings */
1513 jnrA = jnrB = jnrC = jnrD = 0;
1514 j_coord_offsetA = 0;
1515 j_coord_offsetB = 0;
1516 j_coord_offsetC = 0;
1517 j_coord_offsetD = 0;
1518
1519 outeriter = 0;
1520 inneriter = 0;
1521
1522 for(iidx=0;iidx<4*DIM3;iidx++)
1523 {
1524 scratch[iidx] = 0.0;
1525 }
1526
1527 /* Start outer loop over neighborlists */
1528 for(iidx=0; iidx<nri; iidx++)
1529 {
1530 /* Load shift vector for this list */
1531 i_shift_offset = DIM3*shiftidx[iidx];
1532
1533 /* Load limits for loop over neighbors */
1534 j_index_start = jindex[iidx];
1535 j_index_end = jindex[iidx+1];
1536
1537 /* Get outer coordinate index */
1538 inr = iinr[iidx];
1539 i_coord_offset = DIM3*inr;
1540
1541 /* Load i particle coords and add shift vector */
1542 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1543 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1544
1545 fix0 = _mm_setzero_ps();
1546 fiy0 = _mm_setzero_ps();
1547 fiz0 = _mm_setzero_ps();
1548 fix1 = _mm_setzero_ps();
1549 fiy1 = _mm_setzero_ps();
1550 fiz1 = _mm_setzero_ps();
1551 fix2 = _mm_setzero_ps();
1552 fiy2 = _mm_setzero_ps();
1553 fiz2 = _mm_setzero_ps();
1554
1555 /* Start inner kernel loop */
1556 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1557 {
1558
1559 /* Get j neighbor index, and coordinate index */
1560 jnrA = jjnr[jidx];
1561 jnrB = jjnr[jidx+1];
1562 jnrC = jjnr[jidx+2];
1563 jnrD = jjnr[jidx+3];
1564 j_coord_offsetA = DIM3*jnrA;
1565 j_coord_offsetB = DIM3*jnrB;
1566 j_coord_offsetC = DIM3*jnrC;
1567 j_coord_offsetD = DIM3*jnrD;
1568
1569 /* load j atom coordinates */
1570 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1571 x+j_coord_offsetC,x+j_coord_offsetD,
1572 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1573
1574 /* Calculate displacement vector */
1575 dx00 = _mm_sub_ps(ix0,jx0);
1576 dy00 = _mm_sub_ps(iy0,jy0);
1577 dz00 = _mm_sub_ps(iz0,jz0);
1578 dx01 = _mm_sub_ps(ix0,jx1);
1579 dy01 = _mm_sub_ps(iy0,jy1);
1580 dz01 = _mm_sub_ps(iz0,jz1);
1581 dx02 = _mm_sub_ps(ix0,jx2);
1582 dy02 = _mm_sub_ps(iy0,jy2);
1583 dz02 = _mm_sub_ps(iz0,jz2);
1584 dx10 = _mm_sub_ps(ix1,jx0);
1585 dy10 = _mm_sub_ps(iy1,jy0);
1586 dz10 = _mm_sub_ps(iz1,jz0);
1587 dx11 = _mm_sub_ps(ix1,jx1);
1588 dy11 = _mm_sub_ps(iy1,jy1);
1589 dz11 = _mm_sub_ps(iz1,jz1);
1590 dx12 = _mm_sub_ps(ix1,jx2);
1591 dy12 = _mm_sub_ps(iy1,jy2);
1592 dz12 = _mm_sub_ps(iz1,jz2);
1593 dx20 = _mm_sub_ps(ix2,jx0);
1594 dy20 = _mm_sub_ps(iy2,jy0);
1595 dz20 = _mm_sub_ps(iz2,jz0);
1596 dx21 = _mm_sub_ps(ix2,jx1);
1597 dy21 = _mm_sub_ps(iy2,jy1);
1598 dz21 = _mm_sub_ps(iz2,jz1);
1599 dx22 = _mm_sub_ps(ix2,jx2);
1600 dy22 = _mm_sub_ps(iy2,jy2);
1601 dz22 = _mm_sub_ps(iz2,jz2);
1602
1603 /* Calculate squared distance and things based on it */
1604 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1605 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1606 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1607 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1608 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1609 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1610 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1611 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1612 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1613
1614 rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00);
1615 rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01);
1616 rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02);
1617 rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10);
1618 rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11);
1619 rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12);
1620 rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20);
1621 rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21);
1622 rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22);
1623
1624 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1625 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1626 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1627 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1628 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1629 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1630 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1631 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1632 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1633
1634 fjx0 = _mm_setzero_ps();
1635 fjy0 = _mm_setzero_ps();
1636 fjz0 = _mm_setzero_ps();
1637 fjx1 = _mm_setzero_ps();
1638 fjy1 = _mm_setzero_ps();
1639 fjz1 = _mm_setzero_ps();
1640 fjx2 = _mm_setzero_ps();
1641 fjy2 = _mm_setzero_ps();
1642 fjz2 = _mm_setzero_ps();
1643
1644 /**************************
1645 * CALCULATE INTERACTIONS *
1646 **************************/
1647
1648 if (gmx_mm_any_lt(rsq00,rcutoff2))
1649 {
1650
1651 r00 = _mm_mul_ps(rsq00,rinv00);
1652
1653 /* EWALD ELECTROSTATICS */
1654
1655 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1656 ewrt = _mm_mul_ps(r00,ewtabscale);
1657 ewitab = _mm_cvttps_epi32(ewrt);
1658 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1659 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];})),
1660 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];})),
1661 &ewtabF,&ewtabFn);
1662 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1663 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1664
1665 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1666
1667 fscal = felec;
1668
1669 fscal = _mm_and_ps(fscal,cutoff_mask);
1670
1671 /* Calculate temporary vectorial force */
1672 tx = _mm_mul_ps(fscal,dx00);
1673 ty = _mm_mul_ps(fscal,dy00);
1674 tz = _mm_mul_ps(fscal,dz00);
1675
1676 /* Update vectorial force */
1677 fix0 = _mm_add_ps(fix0,tx);
1678 fiy0 = _mm_add_ps(fiy0,ty);
1679 fiz0 = _mm_add_ps(fiz0,tz);
1680
1681 fjx0 = _mm_add_ps(fjx0,tx);
1682 fjy0 = _mm_add_ps(fjy0,ty);
1683 fjz0 = _mm_add_ps(fjz0,tz);
1684
1685 }
1686
1687 /**************************
1688 * CALCULATE INTERACTIONS *
1689 **************************/
1690
1691 if (gmx_mm_any_lt(rsq01,rcutoff2))
1692 {
1693
1694 r01 = _mm_mul_ps(rsq01,rinv01);
1695
1696 /* EWALD ELECTROSTATICS */
1697
1698 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1699 ewrt = _mm_mul_ps(r01,ewtabscale);
1700 ewitab = _mm_cvttps_epi32(ewrt);
1701 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1702 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];})),
1703 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];})),
1704 &ewtabF,&ewtabFn);
1705 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1706 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1707
1708 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1709
1710 fscal = felec;
1711
1712 fscal = _mm_and_ps(fscal,cutoff_mask);
1713
1714 /* Calculate temporary vectorial force */
1715 tx = _mm_mul_ps(fscal,dx01);
1716 ty = _mm_mul_ps(fscal,dy01);
1717 tz = _mm_mul_ps(fscal,dz01);
1718
1719 /* Update vectorial force */
1720 fix0 = _mm_add_ps(fix0,tx);
1721 fiy0 = _mm_add_ps(fiy0,ty);
1722 fiz0 = _mm_add_ps(fiz0,tz);
1723
1724 fjx1 = _mm_add_ps(fjx1,tx);
1725 fjy1 = _mm_add_ps(fjy1,ty);
1726 fjz1 = _mm_add_ps(fjz1,tz);
1727
1728 }
1729
1730 /**************************
1731 * CALCULATE INTERACTIONS *
1732 **************************/
1733
1734 if (gmx_mm_any_lt(rsq02,rcutoff2))
1735 {
1736
1737 r02 = _mm_mul_ps(rsq02,rinv02);
1738
1739 /* EWALD ELECTROSTATICS */
1740
1741 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1742 ewrt = _mm_mul_ps(r02,ewtabscale);
1743 ewitab = _mm_cvttps_epi32(ewrt);
1744 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1745 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];})),
1746 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];})),
1747 &ewtabF,&ewtabFn);
1748 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1749 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1750
1751 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1752
1753 fscal = felec;
1754
1755 fscal = _mm_and_ps(fscal,cutoff_mask);
1756
1757 /* Calculate temporary vectorial force */
1758 tx = _mm_mul_ps(fscal,dx02);
1759 ty = _mm_mul_ps(fscal,dy02);
1760 tz = _mm_mul_ps(fscal,dz02);
1761
1762 /* Update vectorial force */
1763 fix0 = _mm_add_ps(fix0,tx);
1764 fiy0 = _mm_add_ps(fiy0,ty);
1765 fiz0 = _mm_add_ps(fiz0,tz);
1766
1767 fjx2 = _mm_add_ps(fjx2,tx);
1768 fjy2 = _mm_add_ps(fjy2,ty);
1769 fjz2 = _mm_add_ps(fjz2,tz);
1770
1771 }
1772
1773 /**************************
1774 * CALCULATE INTERACTIONS *
1775 **************************/
1776
1777 if (gmx_mm_any_lt(rsq10,rcutoff2))
1778 {
1779
1780 r10 = _mm_mul_ps(rsq10,rinv10);
1781
1782 /* EWALD ELECTROSTATICS */
1783
1784 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1785 ewrt = _mm_mul_ps(r10,ewtabscale);
1786 ewitab = _mm_cvttps_epi32(ewrt);
1787 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1788 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];})),
1789 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];})),
1790 &ewtabF,&ewtabFn);
1791 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1792 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1793
1794 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1795
1796 fscal = felec;
1797
1798 fscal = _mm_and_ps(fscal,cutoff_mask);
1799
1800 /* Calculate temporary vectorial force */
1801 tx = _mm_mul_ps(fscal,dx10);
1802 ty = _mm_mul_ps(fscal,dy10);
1803 tz = _mm_mul_ps(fscal,dz10);
1804
1805 /* Update vectorial force */
1806 fix1 = _mm_add_ps(fix1,tx);
1807 fiy1 = _mm_add_ps(fiy1,ty);
1808 fiz1 = _mm_add_ps(fiz1,tz);
1809
1810 fjx0 = _mm_add_ps(fjx0,tx);
1811 fjy0 = _mm_add_ps(fjy0,ty);
1812 fjz0 = _mm_add_ps(fjz0,tz);
1813
1814 }
1815
1816 /**************************
1817 * CALCULATE INTERACTIONS *
1818 **************************/
1819
1820 if (gmx_mm_any_lt(rsq11,rcutoff2))
1821 {
1822
1823 r11 = _mm_mul_ps(rsq11,rinv11);
1824
1825 /* EWALD ELECTROSTATICS */
1826
1827 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1828 ewrt = _mm_mul_ps(r11,ewtabscale);
1829 ewitab = _mm_cvttps_epi32(ewrt);
1830 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1831 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];})),
1832 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];})),
1833 &ewtabF,&ewtabFn);
1834 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1835 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1836
1837 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1838
1839 fscal = felec;
1840
1841 fscal = _mm_and_ps(fscal,cutoff_mask);
1842
1843 /* Calculate temporary vectorial force */
1844 tx = _mm_mul_ps(fscal,dx11);
1845 ty = _mm_mul_ps(fscal,dy11);
1846 tz = _mm_mul_ps(fscal,dz11);
1847
1848 /* Update vectorial force */
1849 fix1 = _mm_add_ps(fix1,tx);
1850 fiy1 = _mm_add_ps(fiy1,ty);
1851 fiz1 = _mm_add_ps(fiz1,tz);
1852
1853 fjx1 = _mm_add_ps(fjx1,tx);
1854 fjy1 = _mm_add_ps(fjy1,ty);
1855 fjz1 = _mm_add_ps(fjz1,tz);
1856
1857 }
1858
1859 /**************************
1860 * CALCULATE INTERACTIONS *
1861 **************************/
1862
1863 if (gmx_mm_any_lt(rsq12,rcutoff2))
1864 {
1865
1866 r12 = _mm_mul_ps(rsq12,rinv12);
1867
1868 /* EWALD ELECTROSTATICS */
1869
1870 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1871 ewrt = _mm_mul_ps(r12,ewtabscale);
1872 ewitab = _mm_cvttps_epi32(ewrt);
1873 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1874 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];})),
1875 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];})),
1876 &ewtabF,&ewtabFn);
1877 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1878 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1879
1880 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1881
1882 fscal = felec;
1883
1884 fscal = _mm_and_ps(fscal,cutoff_mask);
1885
1886 /* Calculate temporary vectorial force */
1887 tx = _mm_mul_ps(fscal,dx12);
1888 ty = _mm_mul_ps(fscal,dy12);
1889 tz = _mm_mul_ps(fscal,dz12);
1890
1891 /* Update vectorial force */
1892 fix1 = _mm_add_ps(fix1,tx);
1893 fiy1 = _mm_add_ps(fiy1,ty);
1894 fiz1 = _mm_add_ps(fiz1,tz);
1895
1896 fjx2 = _mm_add_ps(fjx2,tx);
1897 fjy2 = _mm_add_ps(fjy2,ty);
1898 fjz2 = _mm_add_ps(fjz2,tz);
1899
1900 }
1901
1902 /**************************
1903 * CALCULATE INTERACTIONS *
1904 **************************/
1905
1906 if (gmx_mm_any_lt(rsq20,rcutoff2))
1907 {
1908
1909 r20 = _mm_mul_ps(rsq20,rinv20);
1910
1911 /* EWALD ELECTROSTATICS */
1912
1913 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1914 ewrt = _mm_mul_ps(r20,ewtabscale);
1915 ewitab = _mm_cvttps_epi32(ewrt);
1916 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1917 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];})),
1918 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];})),
1919 &ewtabF,&ewtabFn);
1920 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1921 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1922
1923 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1924
1925 fscal = felec;
1926
1927 fscal = _mm_and_ps(fscal,cutoff_mask);
1928
1929 /* Calculate temporary vectorial force */
1930 tx = _mm_mul_ps(fscal,dx20);
1931 ty = _mm_mul_ps(fscal,dy20);
1932 tz = _mm_mul_ps(fscal,dz20);
1933
1934 /* Update vectorial force */
1935 fix2 = _mm_add_ps(fix2,tx);
1936 fiy2 = _mm_add_ps(fiy2,ty);
1937 fiz2 = _mm_add_ps(fiz2,tz);
1938
1939 fjx0 = _mm_add_ps(fjx0,tx);
1940 fjy0 = _mm_add_ps(fjy0,ty);
1941 fjz0 = _mm_add_ps(fjz0,tz);
1942
1943 }
1944
1945 /**************************
1946 * CALCULATE INTERACTIONS *
1947 **************************/
1948
1949 if (gmx_mm_any_lt(rsq21,rcutoff2))
1950 {
1951
1952 r21 = _mm_mul_ps(rsq21,rinv21);
1953
1954 /* EWALD ELECTROSTATICS */
1955
1956 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1957 ewrt = _mm_mul_ps(r21,ewtabscale);
1958 ewitab = _mm_cvttps_epi32(ewrt);
1959 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
1960 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];})),
1961 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];})),
1962 &ewtabF,&ewtabFn);
1963 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1964 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1965
1966 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1967
1968 fscal = felec;
1969
1970 fscal = _mm_and_ps(fscal,cutoff_mask);
1971
1972 /* Calculate temporary vectorial force */
1973 tx = _mm_mul_ps(fscal,dx21);
1974 ty = _mm_mul_ps(fscal,dy21);
1975 tz = _mm_mul_ps(fscal,dz21);
1976
1977 /* Update vectorial force */
1978 fix2 = _mm_add_ps(fix2,tx);
1979 fiy2 = _mm_add_ps(fiy2,ty);
1980 fiz2 = _mm_add_ps(fiz2,tz);
1981
1982 fjx1 = _mm_add_ps(fjx1,tx);
1983 fjy1 = _mm_add_ps(fjy1,ty);
1984 fjz1 = _mm_add_ps(fjz1,tz);
1985
1986 }
1987
1988 /**************************
1989 * CALCULATE INTERACTIONS *
1990 **************************/
1991
1992 if (gmx_mm_any_lt(rsq22,rcutoff2))
1993 {
1994
1995 r22 = _mm_mul_ps(rsq22,rinv22);
1996
1997 /* EWALD ELECTROSTATICS */
1998
1999 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2000 ewrt = _mm_mul_ps(r22,ewtabscale);
2001 ewitab = _mm_cvttps_epi32(ewrt);
2002 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
2003 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];})),
2004 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];})),
2005 &ewtabF,&ewtabFn);
2006 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2007 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2008
2009 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2010
2011 fscal = felec;
2012
2013 fscal = _mm_and_ps(fscal,cutoff_mask);
2014
2015 /* Calculate temporary vectorial force */
2016 tx = _mm_mul_ps(fscal,dx22);
2017 ty = _mm_mul_ps(fscal,dy22);
2018 tz = _mm_mul_ps(fscal,dz22);
2019
2020 /* Update vectorial force */
2021 fix2 = _mm_add_ps(fix2,tx);
2022 fiy2 = _mm_add_ps(fiy2,ty);
2023 fiz2 = _mm_add_ps(fiz2,tz);
2024
2025 fjx2 = _mm_add_ps(fjx2,tx);
2026 fjy2 = _mm_add_ps(fjy2,ty);
2027 fjz2 = _mm_add_ps(fjz2,tz);
2028
2029 }
2030
2031 fjptrA = f+j_coord_offsetA;
2032 fjptrB = f+j_coord_offsetB;
2033 fjptrC = f+j_coord_offsetC;
2034 fjptrD = f+j_coord_offsetD;
2035
2036 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2037 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2038
2039 /* Inner loop uses 351 flops */
2040 }
2041
2042 if(jidx<j_index_end)
2043 {
2044
2045 /* Get j neighbor index, and coordinate index */
2046 jnrlistA = jjnr[jidx];
2047 jnrlistB = jjnr[jidx+1];
2048 jnrlistC = jjnr[jidx+2];
2049 jnrlistD = jjnr[jidx+3];
2050 /* Sign of each element will be negative for non-real atoms.
2051 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2052 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2053 */
2054 dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2055 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2056 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2057 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2058 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2059 j_coord_offsetA = DIM3*jnrA;
2060 j_coord_offsetB = DIM3*jnrB;
2061 j_coord_offsetC = DIM3*jnrC;
2062 j_coord_offsetD = DIM3*jnrD;
2063
2064 /* load j atom coordinates */
2065 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2066 x+j_coord_offsetC,x+j_coord_offsetD,
2067 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2068
2069 /* Calculate displacement vector */
2070 dx00 = _mm_sub_ps(ix0,jx0);
2071 dy00 = _mm_sub_ps(iy0,jy0);
2072 dz00 = _mm_sub_ps(iz0,jz0);
2073 dx01 = _mm_sub_ps(ix0,jx1);
2074 dy01 = _mm_sub_ps(iy0,jy1);
2075 dz01 = _mm_sub_ps(iz0,jz1);
2076 dx02 = _mm_sub_ps(ix0,jx2);
2077 dy02 = _mm_sub_ps(iy0,jy2);
2078 dz02 = _mm_sub_ps(iz0,jz2);
2079 dx10 = _mm_sub_ps(ix1,jx0);
2080 dy10 = _mm_sub_ps(iy1,jy0);
2081 dz10 = _mm_sub_ps(iz1,jz0);
2082 dx11 = _mm_sub_ps(ix1,jx1);
2083 dy11 = _mm_sub_ps(iy1,jy1);
2084 dz11 = _mm_sub_ps(iz1,jz1);
2085 dx12 = _mm_sub_ps(ix1,jx2);
2086 dy12 = _mm_sub_ps(iy1,jy2);
2087 dz12 = _mm_sub_ps(iz1,jz2);
2088 dx20 = _mm_sub_ps(ix2,jx0);
2089 dy20 = _mm_sub_ps(iy2,jy0);
2090 dz20 = _mm_sub_ps(iz2,jz0);
2091 dx21 = _mm_sub_ps(ix2,jx1);
2092 dy21 = _mm_sub_ps(iy2,jy1);
2093 dz21 = _mm_sub_ps(iz2,jz1);
2094 dx22 = _mm_sub_ps(ix2,jx2);
2095 dy22 = _mm_sub_ps(iy2,jy2);
2096 dz22 = _mm_sub_ps(iz2,jz2);
2097
2098 /* Calculate squared distance and things based on it */
2099 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2100 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
2101 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
2102 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
2103 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2104 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2105 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
2106 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2107 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2108
2109 rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00);
2110 rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01);
2111 rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02);
2112 rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10);
2113 rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11);
2114 rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12);
2115 rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20);
2116 rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21);
2117 rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22);
2118
2119 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
2120 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
2121 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
2122 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
2123 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2124 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2125 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
2126 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2127 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2128
2129 fjx0 = _mm_setzero_ps();
2130 fjy0 = _mm_setzero_ps();
2131 fjz0 = _mm_setzero_ps();
2132 fjx1 = _mm_setzero_ps();
2133 fjy1 = _mm_setzero_ps();
2134 fjz1 = _mm_setzero_ps();
2135 fjx2 = _mm_setzero_ps();
2136 fjy2 = _mm_setzero_ps();
2137 fjz2 = _mm_setzero_ps();
2138
2139 /**************************
2140 * CALCULATE INTERACTIONS *
2141 **************************/
2142
2143 if (gmx_mm_any_lt(rsq00,rcutoff2))
2144 {
2145
2146 r00 = _mm_mul_ps(rsq00,rinv00);
2147 r00 = _mm_andnot_ps(dummy_mask,r00);
2148
2149 /* EWALD ELECTROSTATICS */
2150
2151 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2152 ewrt = _mm_mul_ps(r00,ewtabscale);
2153 ewitab = _mm_cvttps_epi32(ewrt);
2154 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
2155 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) &
3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) &
3];})),
2156 ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) &
3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) &
3];})),
2157 &ewtabF,&ewtabFn);
2158 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2159 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
2160
2161 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2162
2163 fscal = felec;
2164
2165 fscal = _mm_and_ps(fscal,cutoff_mask);
2166
2167 fscal = _mm_andnot_ps(dummy_mask,fscal);
2168
2169 /* Calculate temporary vectorial force */
2170 tx = _mm_mul_ps(fscal,dx00);
2171 ty = _mm_mul_ps(fscal,dy00);
2172 tz = _mm_mul_ps(fscal,dz00);
2173
2174 /* Update vectorial force */
2175 fix0 = _mm_add_ps(fix0,tx);
2176 fiy0 = _mm_add_ps(fiy0,ty);
2177 fiz0 = _mm_add_ps(fiz0,tz);
2178
2179 fjx0 = _mm_add_ps(fjx0,tx);
2180 fjy0 = _mm_add_ps(fjy0,ty);
2181 fjz0 = _mm_add_ps(fjz0,tz);
2182
2183 }
2184
2185 /**************************
2186 * CALCULATE INTERACTIONS *
2187 **************************/
2188
2189 if (gmx_mm_any_lt(rsq01,rcutoff2))
2190 {
2191
2192 r01 = _mm_mul_ps(rsq01,rinv01);
2193 r01 = _mm_andnot_ps(dummy_mask,r01);
2194
2195 /* EWALD ELECTROSTATICS */
2196
2197 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2198 ewrt = _mm_mul_ps(r01,ewtabscale);
2199 ewitab = _mm_cvttps_epi32(ewrt);
2200 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
2201 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];})),
2202 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];})),
2203 &ewtabF,&ewtabFn);
2204 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2205 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
2206
2207 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
2208
2209 fscal = felec;
2210
2211 fscal = _mm_and_ps(fscal,cutoff_mask);
2212
2213 fscal = _mm_andnot_ps(dummy_mask,fscal);
2214
2215 /* Calculate temporary vectorial force */
2216 tx = _mm_mul_ps(fscal,dx01);
2217 ty = _mm_mul_ps(fscal,dy01);
2218 tz = _mm_mul_ps(fscal,dz01);
2219
2220 /* Update vectorial force */
2221 fix0 = _mm_add_ps(fix0,tx);
2222 fiy0 = _mm_add_ps(fiy0,ty);
2223 fiz0 = _mm_add_ps(fiz0,tz);
2224
2225 fjx1 = _mm_add_ps(fjx1,tx);
2226 fjy1 = _mm_add_ps(fjy1,ty);
2227 fjz1 = _mm_add_ps(fjz1,tz);
2228
2229 }
2230
2231 /**************************
2232 * CALCULATE INTERACTIONS *
2233 **************************/
2234
2235 if (gmx_mm_any_lt(rsq02,rcutoff2))
2236 {
2237
2238 r02 = _mm_mul_ps(rsq02,rinv02);
2239 r02 = _mm_andnot_ps(dummy_mask,r02);
2240
2241 /* EWALD ELECTROSTATICS */
2242
2243 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2244 ewrt = _mm_mul_ps(r02,ewtabscale);
2245 ewitab = _mm_cvttps_epi32(ewrt);
2246 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
2247 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];})),
2248 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];})),
2249 &ewtabF,&ewtabFn);
2250 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2251 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
2252
2253 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
2254
2255 fscal = felec;
2256
2257 fscal = _mm_and_ps(fscal,cutoff_mask);
2258
2259 fscal = _mm_andnot_ps(dummy_mask,fscal);
2260
2261 /* Calculate temporary vectorial force */
2262 tx = _mm_mul_ps(fscal,dx02);
2263 ty = _mm_mul_ps(fscal,dy02);
2264 tz = _mm_mul_ps(fscal,dz02);
2265
2266 /* Update vectorial force */
2267 fix0 = _mm_add_ps(fix0,tx);
2268 fiy0 = _mm_add_ps(fiy0,ty);
2269 fiz0 = _mm_add_ps(fiz0,tz);
2270
2271 fjx2 = _mm_add_ps(fjx2,tx);
2272 fjy2 = _mm_add_ps(fjy2,ty);
2273 fjz2 = _mm_add_ps(fjz2,tz);
2274
2275 }
2276
2277 /**************************
2278 * CALCULATE INTERACTIONS *
2279 **************************/
2280
2281 if (gmx_mm_any_lt(rsq10,rcutoff2))
2282 {
2283
2284 r10 = _mm_mul_ps(rsq10,rinv10);
2285 r10 = _mm_andnot_ps(dummy_mask,r10);
2286
2287 /* EWALD ELECTROSTATICS */
2288
2289 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2290 ewrt = _mm_mul_ps(r10,ewtabscale);
2291 ewitab = _mm_cvttps_epi32(ewrt);
2292 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
2293 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];})),
2294 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];})),
2295 &ewtabF,&ewtabFn);
2296 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2297 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
2298
2299 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
2300
2301 fscal = felec;
2302
2303 fscal = _mm_and_ps(fscal,cutoff_mask);
2304
2305 fscal = _mm_andnot_ps(dummy_mask,fscal);
2306
2307 /* Calculate temporary vectorial force */
2308 tx = _mm_mul_ps(fscal,dx10);
2309 ty = _mm_mul_ps(fscal,dy10);
2310 tz = _mm_mul_ps(fscal,dz10);
2311
2312 /* Update vectorial force */
2313 fix1 = _mm_add_ps(fix1,tx);
2314 fiy1 = _mm_add_ps(fiy1,ty);
2315 fiz1 = _mm_add_ps(fiz1,tz);
2316
2317 fjx0 = _mm_add_ps(fjx0,tx);
2318 fjy0 = _mm_add_ps(fjy0,ty);
2319 fjz0 = _mm_add_ps(fjz0,tz);
2320
2321 }
2322
2323 /**************************
2324 * CALCULATE INTERACTIONS *
2325 **************************/
2326
2327 if (gmx_mm_any_lt(rsq11,rcutoff2))
2328 {
2329
2330 r11 = _mm_mul_ps(rsq11,rinv11);
2331 r11 = _mm_andnot_ps(dummy_mask,r11);
2332
2333 /* EWALD ELECTROSTATICS */
2334
2335 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2336 ewrt = _mm_mul_ps(r11,ewtabscale);
2337 ewitab = _mm_cvttps_epi32(ewrt);
2338 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
2339 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];})),
2340 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];})),
2341 &ewtabF,&ewtabFn);
2342 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2343 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2344
2345 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2346
2347 fscal = felec;
2348
2349 fscal = _mm_and_ps(fscal,cutoff_mask);
2350
2351 fscal = _mm_andnot_ps(dummy_mask,fscal);
2352
2353 /* Calculate temporary vectorial force */
2354 tx = _mm_mul_ps(fscal,dx11);
2355 ty = _mm_mul_ps(fscal,dy11);
2356 tz = _mm_mul_ps(fscal,dz11);
2357
2358 /* Update vectorial force */
2359 fix1 = _mm_add_ps(fix1,tx);
2360 fiy1 = _mm_add_ps(fiy1,ty);
2361 fiz1 = _mm_add_ps(fiz1,tz);
2362
2363 fjx1 = _mm_add_ps(fjx1,tx);
2364 fjy1 = _mm_add_ps(fjy1,ty);
2365 fjz1 = _mm_add_ps(fjz1,tz);
2366
2367 }
2368
2369 /**************************
2370 * CALCULATE INTERACTIONS *
2371 **************************/
2372
2373 if (gmx_mm_any_lt(rsq12,rcutoff2))
2374 {
2375
2376 r12 = _mm_mul_ps(rsq12,rinv12);
2377 r12 = _mm_andnot_ps(dummy_mask,r12);
2378
2379 /* EWALD ELECTROSTATICS */
2380
2381 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2382 ewrt = _mm_mul_ps(r12,ewtabscale);
2383 ewitab = _mm_cvttps_epi32(ewrt);
2384 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
2385 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];})),
2386 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];})),
2387 &ewtabF,&ewtabFn);
2388 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2389 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2390
2391 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2392
2393 fscal = felec;
2394
2395 fscal = _mm_and_ps(fscal,cutoff_mask);
2396
2397 fscal = _mm_andnot_ps(dummy_mask,fscal);
2398
2399 /* Calculate temporary vectorial force */
2400 tx = _mm_mul_ps(fscal,dx12);
2401 ty = _mm_mul_ps(fscal,dy12);
2402 tz = _mm_mul_ps(fscal,dz12);
2403
2404 /* Update vectorial force */
2405 fix1 = _mm_add_ps(fix1,tx);
2406 fiy1 = _mm_add_ps(fiy1,ty);
2407 fiz1 = _mm_add_ps(fiz1,tz);
2408
2409 fjx2 = _mm_add_ps(fjx2,tx);
2410 fjy2 = _mm_add_ps(fjy2,ty);
2411 fjz2 = _mm_add_ps(fjz2,tz);
2412
2413 }
2414
2415 /**************************
2416 * CALCULATE INTERACTIONS *
2417 **************************/
2418
2419 if (gmx_mm_any_lt(rsq20,rcutoff2))
2420 {
2421
2422 r20 = _mm_mul_ps(rsq20,rinv20);
2423 r20 = _mm_andnot_ps(dummy_mask,r20);
2424
2425 /* EWALD ELECTROSTATICS */
2426
2427 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2428 ewrt = _mm_mul_ps(r20,ewtabscale);
2429 ewitab = _mm_cvttps_epi32(ewrt);
2430 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
2431 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];})),
2432 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];})),
2433 &ewtabF,&ewtabFn);
2434 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2435 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
2436
2437 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
2438
2439 fscal = felec;
2440
2441 fscal = _mm_and_ps(fscal,cutoff_mask);
2442
2443 fscal = _mm_andnot_ps(dummy_mask,fscal);
2444
2445 /* Calculate temporary vectorial force */
2446 tx = _mm_mul_ps(fscal,dx20);
2447 ty = _mm_mul_ps(fscal,dy20);
2448 tz = _mm_mul_ps(fscal,dz20);
2449
2450 /* Update vectorial force */
2451 fix2 = _mm_add_ps(fix2,tx);
2452 fiy2 = _mm_add_ps(fiy2,ty);
2453 fiz2 = _mm_add_ps(fiz2,tz);
2454
2455 fjx0 = _mm_add_ps(fjx0,tx);
2456 fjy0 = _mm_add_ps(fjy0,ty);
2457 fjz0 = _mm_add_ps(fjz0,tz);
2458
2459 }
2460
2461 /**************************
2462 * CALCULATE INTERACTIONS *
2463 **************************/
2464
2465 if (gmx_mm_any_lt(rsq21,rcutoff2))
2466 {
2467
2468 r21 = _mm_mul_ps(rsq21,rinv21);
2469 r21 = _mm_andnot_ps(dummy_mask,r21);
2470
2471 /* EWALD ELECTROSTATICS */
2472
2473 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2474 ewrt = _mm_mul_ps(r21,ewtabscale);
2475 ewitab = _mm_cvttps_epi32(ewrt);
2476 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
2477 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];})),
2478 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];})),
2479 &ewtabF,&ewtabFn);
2480 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2481 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2482
2483 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2484
2485 fscal = felec;
2486
2487 fscal = _mm_and_ps(fscal,cutoff_mask);
2488
2489 fscal = _mm_andnot_ps(dummy_mask,fscal);
2490
2491 /* Calculate temporary vectorial force */
2492 tx = _mm_mul_ps(fscal,dx21);
2493 ty = _mm_mul_ps(fscal,dy21);
2494 tz = _mm_mul_ps(fscal,dz21);
2495
2496 /* Update vectorial force */
2497 fix2 = _mm_add_ps(fix2,tx);
2498 fiy2 = _mm_add_ps(fiy2,ty);
2499 fiz2 = _mm_add_ps(fiz2,tz);
2500
2501 fjx1 = _mm_add_ps(fjx1,tx);
2502 fjy1 = _mm_add_ps(fjy1,ty);
2503 fjz1 = _mm_add_ps(fjz1,tz);
2504
2505 }
2506
2507 /**************************
2508 * CALCULATE INTERACTIONS *
2509 **************************/
2510
2511 if (gmx_mm_any_lt(rsq22,rcutoff2))
2512 {
2513
2514 r22 = _mm_mul_ps(rsq22,rinv22);
2515 r22 = _mm_andnot_ps(dummy_mask,r22);
2516
2517 /* EWALD ELECTROSTATICS */
2518
2519 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2520 ewrt = _mm_mul_ps(r22,ewtabscale);
2521 ewitab = _mm_cvttps_epi32(ewrt);
2522 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps
((__v4sf)__X, ((0x00 | 0x01))); }));
2523 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];})),
2524 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];})),
2525 &ewtabF,&ewtabFn);
2526 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2527 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2528
2529 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2530
2531 fscal = felec;
2532
2533 fscal = _mm_and_ps(fscal,cutoff_mask);
2534
2535 fscal = _mm_andnot_ps(dummy_mask,fscal);
2536
2537 /* Calculate temporary vectorial force */
2538 tx = _mm_mul_ps(fscal,dx22);
2539 ty = _mm_mul_ps(fscal,dy22);
2540 tz = _mm_mul_ps(fscal,dz22);
2541
2542 /* Update vectorial force */
2543 fix2 = _mm_add_ps(fix2,tx);
2544 fiy2 = _mm_add_ps(fiy2,ty);
2545 fiz2 = _mm_add_ps(fiz2,tz);
2546
2547 fjx2 = _mm_add_ps(fjx2,tx);
2548 fjy2 = _mm_add_ps(fjy2,ty);
2549 fjz2 = _mm_add_ps(fjz2,tz);
2550
2551 }
2552
2553 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2554 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2555 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2556 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2557
2558 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2559 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2560
2561 /* Inner loop uses 360 flops */
2562 }
2563
2564 /* End of innermost loop */
2565
2566 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2567 f+i_coord_offset,fshift+i_shift_offset);
2568
2569 /* Increment number of inner iterations */
2570 inneriter += j_index_end - j_index_start;
2571
2572 /* Outer loop uses 18 flops */
2573 }
2574
2575 /* Increment number of outer iterations */
2576 outeriter += nri;
2577
2578 /* Update outer/inner flops */
2579
2580 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*360)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_F] += outeriter*18 + inneriter
*360;
2581}