2 * This file is part of the GROMACS molecular simulation package.
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.
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.
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.
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.
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.
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.
36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4W4_VF_sse2_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSw_VdwNone_GeomW4W4_VF_sse2_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
83 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
86 int vdwjidx1A,vdwjidx1B;
87 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
88 int vdwjidx2A,vdwjidx2B;
89 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
90 int vdwjidx3A,vdwjidx3B;
91 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
92 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
93 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
94 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
95 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
96 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
97 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
98 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
99 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
100 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
104 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
106 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
107 real rswitch_scalar,d_scalar;
108 __m128d dummy_mask,cutoff_mask;
109 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
110 __m128d one = _mm_set1_pd(1.0);
111 __m128d two = _mm_set1_pd(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_pd(fr->epsfac);
124 charge = mdatoms->chargeA;
126 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
129 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
134 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
135 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
137 jq1 = _mm_set1_pd(charge[inr+1]);
138 jq2 = _mm_set1_pd(charge[inr+2]);
139 jq3 = _mm_set1_pd(charge[inr+3]);
140 qq11 = _mm_mul_pd(iq1,jq1);
141 qq12 = _mm_mul_pd(iq1,jq2);
142 qq13 = _mm_mul_pd(iq1,jq3);
143 qq21 = _mm_mul_pd(iq2,jq1);
144 qq22 = _mm_mul_pd(iq2,jq2);
145 qq23 = _mm_mul_pd(iq2,jq3);
146 qq31 = _mm_mul_pd(iq3,jq1);
147 qq32 = _mm_mul_pd(iq3,jq2);
148 qq33 = _mm_mul_pd(iq3,jq3);
150 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
151 rcutoff_scalar = fr->rcoulomb;
152 rcutoff = _mm_set1_pd(rcutoff_scalar);
153 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
155 rswitch_scalar = fr->rcoulomb_switch;
156 rswitch = _mm_set1_pd(rswitch_scalar);
157 /* Setup switch parameters */
158 d_scalar = rcutoff_scalar-rswitch_scalar;
159 d = _mm_set1_pd(d_scalar);
160 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
161 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
162 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
163 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
164 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
165 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
167 /* Avoid stupid compiler warnings */
175 /* Start outer loop over neighborlists */
176 for(iidx=0; iidx<nri; iidx++)
178 /* Load shift vector for this list */
179 i_shift_offset = DIM*shiftidx[iidx];
181 /* Load limits for loop over neighbors */
182 j_index_start = jindex[iidx];
183 j_index_end = jindex[iidx+1];
185 /* Get outer coordinate index */
187 i_coord_offset = DIM*inr;
189 /* Load i particle coords and add shift vector */
190 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
191 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
193 fix1 = _mm_setzero_pd();
194 fiy1 = _mm_setzero_pd();
195 fiz1 = _mm_setzero_pd();
196 fix2 = _mm_setzero_pd();
197 fiy2 = _mm_setzero_pd();
198 fiz2 = _mm_setzero_pd();
199 fix3 = _mm_setzero_pd();
200 fiy3 = _mm_setzero_pd();
201 fiz3 = _mm_setzero_pd();
203 /* Reset potential sums */
204 velecsum = _mm_setzero_pd();
206 /* Start inner kernel loop */
207 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
210 /* Get j neighbor index, and coordinate index */
213 j_coord_offsetA = DIM*jnrA;
214 j_coord_offsetB = DIM*jnrB;
216 /* load j atom coordinates */
217 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
218 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
220 /* Calculate displacement vector */
221 dx11 = _mm_sub_pd(ix1,jx1);
222 dy11 = _mm_sub_pd(iy1,jy1);
223 dz11 = _mm_sub_pd(iz1,jz1);
224 dx12 = _mm_sub_pd(ix1,jx2);
225 dy12 = _mm_sub_pd(iy1,jy2);
226 dz12 = _mm_sub_pd(iz1,jz2);
227 dx13 = _mm_sub_pd(ix1,jx3);
228 dy13 = _mm_sub_pd(iy1,jy3);
229 dz13 = _mm_sub_pd(iz1,jz3);
230 dx21 = _mm_sub_pd(ix2,jx1);
231 dy21 = _mm_sub_pd(iy2,jy1);
232 dz21 = _mm_sub_pd(iz2,jz1);
233 dx22 = _mm_sub_pd(ix2,jx2);
234 dy22 = _mm_sub_pd(iy2,jy2);
235 dz22 = _mm_sub_pd(iz2,jz2);
236 dx23 = _mm_sub_pd(ix2,jx3);
237 dy23 = _mm_sub_pd(iy2,jy3);
238 dz23 = _mm_sub_pd(iz2,jz3);
239 dx31 = _mm_sub_pd(ix3,jx1);
240 dy31 = _mm_sub_pd(iy3,jy1);
241 dz31 = _mm_sub_pd(iz3,jz1);
242 dx32 = _mm_sub_pd(ix3,jx2);
243 dy32 = _mm_sub_pd(iy3,jy2);
244 dz32 = _mm_sub_pd(iz3,jz2);
245 dx33 = _mm_sub_pd(ix3,jx3);
246 dy33 = _mm_sub_pd(iy3,jy3);
247 dz33 = _mm_sub_pd(iz3,jz3);
249 /* Calculate squared distance and things based on it */
250 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
251 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
252 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
253 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
254 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
255 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
256 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
257 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
258 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
260 rinv11 = gmx_mm_invsqrt_pd(rsq11);
261 rinv12 = gmx_mm_invsqrt_pd(rsq12);
262 rinv13 = gmx_mm_invsqrt_pd(rsq13);
263 rinv21 = gmx_mm_invsqrt_pd(rsq21);
264 rinv22 = gmx_mm_invsqrt_pd(rsq22);
265 rinv23 = gmx_mm_invsqrt_pd(rsq23);
266 rinv31 = gmx_mm_invsqrt_pd(rsq31);
267 rinv32 = gmx_mm_invsqrt_pd(rsq32);
268 rinv33 = gmx_mm_invsqrt_pd(rsq33);
270 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
271 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
272 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
273 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
274 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
275 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
276 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
277 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
278 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
280 fjx1 = _mm_setzero_pd();
281 fjy1 = _mm_setzero_pd();
282 fjz1 = _mm_setzero_pd();
283 fjx2 = _mm_setzero_pd();
284 fjy2 = _mm_setzero_pd();
285 fjz2 = _mm_setzero_pd();
286 fjx3 = _mm_setzero_pd();
287 fjy3 = _mm_setzero_pd();
288 fjz3 = _mm_setzero_pd();
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
294 if (gmx_mm_any_lt(rsq11,rcutoff2))
297 r11 = _mm_mul_pd(rsq11,rinv11);
299 /* EWALD ELECTROSTATICS */
301 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
302 ewrt = _mm_mul_pd(r11,ewtabscale);
303 ewitab = _mm_cvttpd_epi32(ewrt);
304 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
305 ewitab = _mm_slli_epi32(ewitab,2);
306 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
307 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
308 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
309 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
310 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
311 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
312 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
313 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
314 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
315 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
317 d = _mm_sub_pd(r11,rswitch);
318 d = _mm_max_pd(d,_mm_setzero_pd());
319 d2 = _mm_mul_pd(d,d);
320 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
322 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
324 /* Evaluate switch function */
325 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
326 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
327 velec = _mm_mul_pd(velec,sw);
328 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velec = _mm_and_pd(velec,cutoff_mask);
332 velecsum = _mm_add_pd(velecsum,velec);
336 fscal = _mm_and_pd(fscal,cutoff_mask);
338 /* Calculate temporary vectorial force */
339 tx = _mm_mul_pd(fscal,dx11);
340 ty = _mm_mul_pd(fscal,dy11);
341 tz = _mm_mul_pd(fscal,dz11);
343 /* Update vectorial force */
344 fix1 = _mm_add_pd(fix1,tx);
345 fiy1 = _mm_add_pd(fiy1,ty);
346 fiz1 = _mm_add_pd(fiz1,tz);
348 fjx1 = _mm_add_pd(fjx1,tx);
349 fjy1 = _mm_add_pd(fjy1,ty);
350 fjz1 = _mm_add_pd(fjz1,tz);
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 if (gmx_mm_any_lt(rsq12,rcutoff2))
361 r12 = _mm_mul_pd(rsq12,rinv12);
363 /* EWALD ELECTROSTATICS */
365 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
366 ewrt = _mm_mul_pd(r12,ewtabscale);
367 ewitab = _mm_cvttpd_epi32(ewrt);
368 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
369 ewitab = _mm_slli_epi32(ewitab,2);
370 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
371 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
372 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
373 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
374 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
375 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
376 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
377 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
378 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
379 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
381 d = _mm_sub_pd(r12,rswitch);
382 d = _mm_max_pd(d,_mm_setzero_pd());
383 d2 = _mm_mul_pd(d,d);
384 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
386 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
388 /* Evaluate switch function */
389 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
390 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
391 velec = _mm_mul_pd(velec,sw);
392 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
394 /* Update potential sum for this i atom from the interaction with this j atom. */
395 velec = _mm_and_pd(velec,cutoff_mask);
396 velecsum = _mm_add_pd(velecsum,velec);
400 fscal = _mm_and_pd(fscal,cutoff_mask);
402 /* Calculate temporary vectorial force */
403 tx = _mm_mul_pd(fscal,dx12);
404 ty = _mm_mul_pd(fscal,dy12);
405 tz = _mm_mul_pd(fscal,dz12);
407 /* Update vectorial force */
408 fix1 = _mm_add_pd(fix1,tx);
409 fiy1 = _mm_add_pd(fiy1,ty);
410 fiz1 = _mm_add_pd(fiz1,tz);
412 fjx2 = _mm_add_pd(fjx2,tx);
413 fjy2 = _mm_add_pd(fjy2,ty);
414 fjz2 = _mm_add_pd(fjz2,tz);
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
422 if (gmx_mm_any_lt(rsq13,rcutoff2))
425 r13 = _mm_mul_pd(rsq13,rinv13);
427 /* EWALD ELECTROSTATICS */
429 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
430 ewrt = _mm_mul_pd(r13,ewtabscale);
431 ewitab = _mm_cvttpd_epi32(ewrt);
432 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
433 ewitab = _mm_slli_epi32(ewitab,2);
434 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
435 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
436 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
437 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
438 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
439 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
440 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
441 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
442 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
443 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
445 d = _mm_sub_pd(r13,rswitch);
446 d = _mm_max_pd(d,_mm_setzero_pd());
447 d2 = _mm_mul_pd(d,d);
448 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
450 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
452 /* Evaluate switch function */
453 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
454 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv13,_mm_mul_pd(velec,dsw)) );
455 velec = _mm_mul_pd(velec,sw);
456 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
458 /* Update potential sum for this i atom from the interaction with this j atom. */
459 velec = _mm_and_pd(velec,cutoff_mask);
460 velecsum = _mm_add_pd(velecsum,velec);
464 fscal = _mm_and_pd(fscal,cutoff_mask);
466 /* Calculate temporary vectorial force */
467 tx = _mm_mul_pd(fscal,dx13);
468 ty = _mm_mul_pd(fscal,dy13);
469 tz = _mm_mul_pd(fscal,dz13);
471 /* Update vectorial force */
472 fix1 = _mm_add_pd(fix1,tx);
473 fiy1 = _mm_add_pd(fiy1,ty);
474 fiz1 = _mm_add_pd(fiz1,tz);
476 fjx3 = _mm_add_pd(fjx3,tx);
477 fjy3 = _mm_add_pd(fjy3,ty);
478 fjz3 = _mm_add_pd(fjz3,tz);
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
486 if (gmx_mm_any_lt(rsq21,rcutoff2))
489 r21 = _mm_mul_pd(rsq21,rinv21);
491 /* EWALD ELECTROSTATICS */
493 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
494 ewrt = _mm_mul_pd(r21,ewtabscale);
495 ewitab = _mm_cvttpd_epi32(ewrt);
496 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
497 ewitab = _mm_slli_epi32(ewitab,2);
498 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
499 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
500 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
501 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
502 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
503 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
504 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
505 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
506 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
507 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
509 d = _mm_sub_pd(r21,rswitch);
510 d = _mm_max_pd(d,_mm_setzero_pd());
511 d2 = _mm_mul_pd(d,d);
512 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
514 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
516 /* Evaluate switch function */
517 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
518 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
519 velec = _mm_mul_pd(velec,sw);
520 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velec = _mm_and_pd(velec,cutoff_mask);
524 velecsum = _mm_add_pd(velecsum,velec);
528 fscal = _mm_and_pd(fscal,cutoff_mask);
530 /* Calculate temporary vectorial force */
531 tx = _mm_mul_pd(fscal,dx21);
532 ty = _mm_mul_pd(fscal,dy21);
533 tz = _mm_mul_pd(fscal,dz21);
535 /* Update vectorial force */
536 fix2 = _mm_add_pd(fix2,tx);
537 fiy2 = _mm_add_pd(fiy2,ty);
538 fiz2 = _mm_add_pd(fiz2,tz);
540 fjx1 = _mm_add_pd(fjx1,tx);
541 fjy1 = _mm_add_pd(fjy1,ty);
542 fjz1 = _mm_add_pd(fjz1,tz);
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
550 if (gmx_mm_any_lt(rsq22,rcutoff2))
553 r22 = _mm_mul_pd(rsq22,rinv22);
555 /* EWALD ELECTROSTATICS */
557 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
558 ewrt = _mm_mul_pd(r22,ewtabscale);
559 ewitab = _mm_cvttpd_epi32(ewrt);
560 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
561 ewitab = _mm_slli_epi32(ewitab,2);
562 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
563 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
564 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
565 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
566 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
567 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
568 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
569 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
570 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
571 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
573 d = _mm_sub_pd(r22,rswitch);
574 d = _mm_max_pd(d,_mm_setzero_pd());
575 d2 = _mm_mul_pd(d,d);
576 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
578 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
580 /* Evaluate switch function */
581 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
582 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
583 velec = _mm_mul_pd(velec,sw);
584 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
586 /* Update potential sum for this i atom from the interaction with this j atom. */
587 velec = _mm_and_pd(velec,cutoff_mask);
588 velecsum = _mm_add_pd(velecsum,velec);
592 fscal = _mm_and_pd(fscal,cutoff_mask);
594 /* Calculate temporary vectorial force */
595 tx = _mm_mul_pd(fscal,dx22);
596 ty = _mm_mul_pd(fscal,dy22);
597 tz = _mm_mul_pd(fscal,dz22);
599 /* Update vectorial force */
600 fix2 = _mm_add_pd(fix2,tx);
601 fiy2 = _mm_add_pd(fiy2,ty);
602 fiz2 = _mm_add_pd(fiz2,tz);
604 fjx2 = _mm_add_pd(fjx2,tx);
605 fjy2 = _mm_add_pd(fjy2,ty);
606 fjz2 = _mm_add_pd(fjz2,tz);
610 /**************************
611 * CALCULATE INTERACTIONS *
612 **************************/
614 if (gmx_mm_any_lt(rsq23,rcutoff2))
617 r23 = _mm_mul_pd(rsq23,rinv23);
619 /* EWALD ELECTROSTATICS */
621 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
622 ewrt = _mm_mul_pd(r23,ewtabscale);
623 ewitab = _mm_cvttpd_epi32(ewrt);
624 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
625 ewitab = _mm_slli_epi32(ewitab,2);
626 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
627 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
628 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
629 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
630 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
631 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
632 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
633 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
634 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
635 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
637 d = _mm_sub_pd(r23,rswitch);
638 d = _mm_max_pd(d,_mm_setzero_pd());
639 d2 = _mm_mul_pd(d,d);
640 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
642 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
644 /* Evaluate switch function */
645 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
646 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv23,_mm_mul_pd(velec,dsw)) );
647 velec = _mm_mul_pd(velec,sw);
648 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
650 /* Update potential sum for this i atom from the interaction with this j atom. */
651 velec = _mm_and_pd(velec,cutoff_mask);
652 velecsum = _mm_add_pd(velecsum,velec);
656 fscal = _mm_and_pd(fscal,cutoff_mask);
658 /* Calculate temporary vectorial force */
659 tx = _mm_mul_pd(fscal,dx23);
660 ty = _mm_mul_pd(fscal,dy23);
661 tz = _mm_mul_pd(fscal,dz23);
663 /* Update vectorial force */
664 fix2 = _mm_add_pd(fix2,tx);
665 fiy2 = _mm_add_pd(fiy2,ty);
666 fiz2 = _mm_add_pd(fiz2,tz);
668 fjx3 = _mm_add_pd(fjx3,tx);
669 fjy3 = _mm_add_pd(fjy3,ty);
670 fjz3 = _mm_add_pd(fjz3,tz);
674 /**************************
675 * CALCULATE INTERACTIONS *
676 **************************/
678 if (gmx_mm_any_lt(rsq31,rcutoff2))
681 r31 = _mm_mul_pd(rsq31,rinv31);
683 /* EWALD ELECTROSTATICS */
685 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
686 ewrt = _mm_mul_pd(r31,ewtabscale);
687 ewitab = _mm_cvttpd_epi32(ewrt);
688 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
689 ewitab = _mm_slli_epi32(ewitab,2);
690 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
691 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
692 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
693 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
694 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
695 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
696 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
697 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
698 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
699 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
701 d = _mm_sub_pd(r31,rswitch);
702 d = _mm_max_pd(d,_mm_setzero_pd());
703 d2 = _mm_mul_pd(d,d);
704 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
706 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
708 /* Evaluate switch function */
709 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
710 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv31,_mm_mul_pd(velec,dsw)) );
711 velec = _mm_mul_pd(velec,sw);
712 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
714 /* Update potential sum for this i atom from the interaction with this j atom. */
715 velec = _mm_and_pd(velec,cutoff_mask);
716 velecsum = _mm_add_pd(velecsum,velec);
720 fscal = _mm_and_pd(fscal,cutoff_mask);
722 /* Calculate temporary vectorial force */
723 tx = _mm_mul_pd(fscal,dx31);
724 ty = _mm_mul_pd(fscal,dy31);
725 tz = _mm_mul_pd(fscal,dz31);
727 /* Update vectorial force */
728 fix3 = _mm_add_pd(fix3,tx);
729 fiy3 = _mm_add_pd(fiy3,ty);
730 fiz3 = _mm_add_pd(fiz3,tz);
732 fjx1 = _mm_add_pd(fjx1,tx);
733 fjy1 = _mm_add_pd(fjy1,ty);
734 fjz1 = _mm_add_pd(fjz1,tz);
738 /**************************
739 * CALCULATE INTERACTIONS *
740 **************************/
742 if (gmx_mm_any_lt(rsq32,rcutoff2))
745 r32 = _mm_mul_pd(rsq32,rinv32);
747 /* EWALD ELECTROSTATICS */
749 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
750 ewrt = _mm_mul_pd(r32,ewtabscale);
751 ewitab = _mm_cvttpd_epi32(ewrt);
752 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
753 ewitab = _mm_slli_epi32(ewitab,2);
754 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
755 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
756 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
757 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
758 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
759 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
760 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
761 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
762 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
763 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
765 d = _mm_sub_pd(r32,rswitch);
766 d = _mm_max_pd(d,_mm_setzero_pd());
767 d2 = _mm_mul_pd(d,d);
768 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
770 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
772 /* Evaluate switch function */
773 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
774 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv32,_mm_mul_pd(velec,dsw)) );
775 velec = _mm_mul_pd(velec,sw);
776 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
778 /* Update potential sum for this i atom from the interaction with this j atom. */
779 velec = _mm_and_pd(velec,cutoff_mask);
780 velecsum = _mm_add_pd(velecsum,velec);
784 fscal = _mm_and_pd(fscal,cutoff_mask);
786 /* Calculate temporary vectorial force */
787 tx = _mm_mul_pd(fscal,dx32);
788 ty = _mm_mul_pd(fscal,dy32);
789 tz = _mm_mul_pd(fscal,dz32);
791 /* Update vectorial force */
792 fix3 = _mm_add_pd(fix3,tx);
793 fiy3 = _mm_add_pd(fiy3,ty);
794 fiz3 = _mm_add_pd(fiz3,tz);
796 fjx2 = _mm_add_pd(fjx2,tx);
797 fjy2 = _mm_add_pd(fjy2,ty);
798 fjz2 = _mm_add_pd(fjz2,tz);
802 /**************************
803 * CALCULATE INTERACTIONS *
804 **************************/
806 if (gmx_mm_any_lt(rsq33,rcutoff2))
809 r33 = _mm_mul_pd(rsq33,rinv33);
811 /* EWALD ELECTROSTATICS */
813 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
814 ewrt = _mm_mul_pd(r33,ewtabscale);
815 ewitab = _mm_cvttpd_epi32(ewrt);
816 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
817 ewitab = _mm_slli_epi32(ewitab,2);
818 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
819 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
820 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
821 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
822 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
823 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
824 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
825 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
826 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
827 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
829 d = _mm_sub_pd(r33,rswitch);
830 d = _mm_max_pd(d,_mm_setzero_pd());
831 d2 = _mm_mul_pd(d,d);
832 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
834 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
836 /* Evaluate switch function */
837 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
838 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv33,_mm_mul_pd(velec,dsw)) );
839 velec = _mm_mul_pd(velec,sw);
840 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
842 /* Update potential sum for this i atom from the interaction with this j atom. */
843 velec = _mm_and_pd(velec,cutoff_mask);
844 velecsum = _mm_add_pd(velecsum,velec);
848 fscal = _mm_and_pd(fscal,cutoff_mask);
850 /* Calculate temporary vectorial force */
851 tx = _mm_mul_pd(fscal,dx33);
852 ty = _mm_mul_pd(fscal,dy33);
853 tz = _mm_mul_pd(fscal,dz33);
855 /* Update vectorial force */
856 fix3 = _mm_add_pd(fix3,tx);
857 fiy3 = _mm_add_pd(fiy3,ty);
858 fiz3 = _mm_add_pd(fiz3,tz);
860 fjx3 = _mm_add_pd(fjx3,tx);
861 fjy3 = _mm_add_pd(fjy3,ty);
862 fjz3 = _mm_add_pd(fjz3,tz);
866 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
868 /* Inner loop uses 585 flops */
875 j_coord_offsetA = DIM*jnrA;
877 /* load j atom coordinates */
878 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
879 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
881 /* Calculate displacement vector */
882 dx11 = _mm_sub_pd(ix1,jx1);
883 dy11 = _mm_sub_pd(iy1,jy1);
884 dz11 = _mm_sub_pd(iz1,jz1);
885 dx12 = _mm_sub_pd(ix1,jx2);
886 dy12 = _mm_sub_pd(iy1,jy2);
887 dz12 = _mm_sub_pd(iz1,jz2);
888 dx13 = _mm_sub_pd(ix1,jx3);
889 dy13 = _mm_sub_pd(iy1,jy3);
890 dz13 = _mm_sub_pd(iz1,jz3);
891 dx21 = _mm_sub_pd(ix2,jx1);
892 dy21 = _mm_sub_pd(iy2,jy1);
893 dz21 = _mm_sub_pd(iz2,jz1);
894 dx22 = _mm_sub_pd(ix2,jx2);
895 dy22 = _mm_sub_pd(iy2,jy2);
896 dz22 = _mm_sub_pd(iz2,jz2);
897 dx23 = _mm_sub_pd(ix2,jx3);
898 dy23 = _mm_sub_pd(iy2,jy3);
899 dz23 = _mm_sub_pd(iz2,jz3);
900 dx31 = _mm_sub_pd(ix3,jx1);
901 dy31 = _mm_sub_pd(iy3,jy1);
902 dz31 = _mm_sub_pd(iz3,jz1);
903 dx32 = _mm_sub_pd(ix3,jx2);
904 dy32 = _mm_sub_pd(iy3,jy2);
905 dz32 = _mm_sub_pd(iz3,jz2);
906 dx33 = _mm_sub_pd(ix3,jx3);
907 dy33 = _mm_sub_pd(iy3,jy3);
908 dz33 = _mm_sub_pd(iz3,jz3);
910 /* Calculate squared distance and things based on it */
911 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
912 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
913 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
914 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
915 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
916 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
917 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
918 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
919 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
921 rinv11 = gmx_mm_invsqrt_pd(rsq11);
922 rinv12 = gmx_mm_invsqrt_pd(rsq12);
923 rinv13 = gmx_mm_invsqrt_pd(rsq13);
924 rinv21 = gmx_mm_invsqrt_pd(rsq21);
925 rinv22 = gmx_mm_invsqrt_pd(rsq22);
926 rinv23 = gmx_mm_invsqrt_pd(rsq23);
927 rinv31 = gmx_mm_invsqrt_pd(rsq31);
928 rinv32 = gmx_mm_invsqrt_pd(rsq32);
929 rinv33 = gmx_mm_invsqrt_pd(rsq33);
931 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
932 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
933 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
934 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
935 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
936 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
937 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
938 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
939 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
941 fjx1 = _mm_setzero_pd();
942 fjy1 = _mm_setzero_pd();
943 fjz1 = _mm_setzero_pd();
944 fjx2 = _mm_setzero_pd();
945 fjy2 = _mm_setzero_pd();
946 fjz2 = _mm_setzero_pd();
947 fjx3 = _mm_setzero_pd();
948 fjy3 = _mm_setzero_pd();
949 fjz3 = _mm_setzero_pd();
951 /**************************
952 * CALCULATE INTERACTIONS *
953 **************************/
955 if (gmx_mm_any_lt(rsq11,rcutoff2))
958 r11 = _mm_mul_pd(rsq11,rinv11);
960 /* EWALD ELECTROSTATICS */
962 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
963 ewrt = _mm_mul_pd(r11,ewtabscale);
964 ewitab = _mm_cvttpd_epi32(ewrt);
965 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
966 ewitab = _mm_slli_epi32(ewitab,2);
967 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
968 ewtabD = _mm_setzero_pd();
969 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
970 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
971 ewtabFn = _mm_setzero_pd();
972 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
973 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
974 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
975 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
976 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
978 d = _mm_sub_pd(r11,rswitch);
979 d = _mm_max_pd(d,_mm_setzero_pd());
980 d2 = _mm_mul_pd(d,d);
981 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
983 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
985 /* Evaluate switch function */
986 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
987 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
988 velec = _mm_mul_pd(velec,sw);
989 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
991 /* Update potential sum for this i atom from the interaction with this j atom. */
992 velec = _mm_and_pd(velec,cutoff_mask);
993 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
994 velecsum = _mm_add_pd(velecsum,velec);
998 fscal = _mm_and_pd(fscal,cutoff_mask);
1000 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1002 /* Calculate temporary vectorial force */
1003 tx = _mm_mul_pd(fscal,dx11);
1004 ty = _mm_mul_pd(fscal,dy11);
1005 tz = _mm_mul_pd(fscal,dz11);
1007 /* Update vectorial force */
1008 fix1 = _mm_add_pd(fix1,tx);
1009 fiy1 = _mm_add_pd(fiy1,ty);
1010 fiz1 = _mm_add_pd(fiz1,tz);
1012 fjx1 = _mm_add_pd(fjx1,tx);
1013 fjy1 = _mm_add_pd(fjy1,ty);
1014 fjz1 = _mm_add_pd(fjz1,tz);
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1022 if (gmx_mm_any_lt(rsq12,rcutoff2))
1025 r12 = _mm_mul_pd(rsq12,rinv12);
1027 /* EWALD ELECTROSTATICS */
1029 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1030 ewrt = _mm_mul_pd(r12,ewtabscale);
1031 ewitab = _mm_cvttpd_epi32(ewrt);
1032 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1033 ewitab = _mm_slli_epi32(ewitab,2);
1034 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1035 ewtabD = _mm_setzero_pd();
1036 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1037 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1038 ewtabFn = _mm_setzero_pd();
1039 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1040 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1041 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1042 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
1043 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1045 d = _mm_sub_pd(r12,rswitch);
1046 d = _mm_max_pd(d,_mm_setzero_pd());
1047 d2 = _mm_mul_pd(d,d);
1048 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1050 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1052 /* Evaluate switch function */
1053 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1054 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
1055 velec = _mm_mul_pd(velec,sw);
1056 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1058 /* Update potential sum for this i atom from the interaction with this j atom. */
1059 velec = _mm_and_pd(velec,cutoff_mask);
1060 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1061 velecsum = _mm_add_pd(velecsum,velec);
1065 fscal = _mm_and_pd(fscal,cutoff_mask);
1067 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1069 /* Calculate temporary vectorial force */
1070 tx = _mm_mul_pd(fscal,dx12);
1071 ty = _mm_mul_pd(fscal,dy12);
1072 tz = _mm_mul_pd(fscal,dz12);
1074 /* Update vectorial force */
1075 fix1 = _mm_add_pd(fix1,tx);
1076 fiy1 = _mm_add_pd(fiy1,ty);
1077 fiz1 = _mm_add_pd(fiz1,tz);
1079 fjx2 = _mm_add_pd(fjx2,tx);
1080 fjy2 = _mm_add_pd(fjy2,ty);
1081 fjz2 = _mm_add_pd(fjz2,tz);
1085 /**************************
1086 * CALCULATE INTERACTIONS *
1087 **************************/
1089 if (gmx_mm_any_lt(rsq13,rcutoff2))
1092 r13 = _mm_mul_pd(rsq13,rinv13);
1094 /* EWALD ELECTROSTATICS */
1096 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1097 ewrt = _mm_mul_pd(r13,ewtabscale);
1098 ewitab = _mm_cvttpd_epi32(ewrt);
1099 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1100 ewitab = _mm_slli_epi32(ewitab,2);
1101 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1102 ewtabD = _mm_setzero_pd();
1103 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1104 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1105 ewtabFn = _mm_setzero_pd();
1106 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1107 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1108 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1109 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
1110 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1112 d = _mm_sub_pd(r13,rswitch);
1113 d = _mm_max_pd(d,_mm_setzero_pd());
1114 d2 = _mm_mul_pd(d,d);
1115 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1117 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1119 /* Evaluate switch function */
1120 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1121 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv13,_mm_mul_pd(velec,dsw)) );
1122 velec = _mm_mul_pd(velec,sw);
1123 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1125 /* Update potential sum for this i atom from the interaction with this j atom. */
1126 velec = _mm_and_pd(velec,cutoff_mask);
1127 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1128 velecsum = _mm_add_pd(velecsum,velec);
1132 fscal = _mm_and_pd(fscal,cutoff_mask);
1134 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1136 /* Calculate temporary vectorial force */
1137 tx = _mm_mul_pd(fscal,dx13);
1138 ty = _mm_mul_pd(fscal,dy13);
1139 tz = _mm_mul_pd(fscal,dz13);
1141 /* Update vectorial force */
1142 fix1 = _mm_add_pd(fix1,tx);
1143 fiy1 = _mm_add_pd(fiy1,ty);
1144 fiz1 = _mm_add_pd(fiz1,tz);
1146 fjx3 = _mm_add_pd(fjx3,tx);
1147 fjy3 = _mm_add_pd(fjy3,ty);
1148 fjz3 = _mm_add_pd(fjz3,tz);
1152 /**************************
1153 * CALCULATE INTERACTIONS *
1154 **************************/
1156 if (gmx_mm_any_lt(rsq21,rcutoff2))
1159 r21 = _mm_mul_pd(rsq21,rinv21);
1161 /* EWALD ELECTROSTATICS */
1163 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1164 ewrt = _mm_mul_pd(r21,ewtabscale);
1165 ewitab = _mm_cvttpd_epi32(ewrt);
1166 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1167 ewitab = _mm_slli_epi32(ewitab,2);
1168 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1169 ewtabD = _mm_setzero_pd();
1170 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1171 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1172 ewtabFn = _mm_setzero_pd();
1173 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1174 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1175 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1176 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1177 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1179 d = _mm_sub_pd(r21,rswitch);
1180 d = _mm_max_pd(d,_mm_setzero_pd());
1181 d2 = _mm_mul_pd(d,d);
1182 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1184 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1186 /* Evaluate switch function */
1187 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1188 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
1189 velec = _mm_mul_pd(velec,sw);
1190 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1192 /* Update potential sum for this i atom from the interaction with this j atom. */
1193 velec = _mm_and_pd(velec,cutoff_mask);
1194 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1195 velecsum = _mm_add_pd(velecsum,velec);
1199 fscal = _mm_and_pd(fscal,cutoff_mask);
1201 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1203 /* Calculate temporary vectorial force */
1204 tx = _mm_mul_pd(fscal,dx21);
1205 ty = _mm_mul_pd(fscal,dy21);
1206 tz = _mm_mul_pd(fscal,dz21);
1208 /* Update vectorial force */
1209 fix2 = _mm_add_pd(fix2,tx);
1210 fiy2 = _mm_add_pd(fiy2,ty);
1211 fiz2 = _mm_add_pd(fiz2,tz);
1213 fjx1 = _mm_add_pd(fjx1,tx);
1214 fjy1 = _mm_add_pd(fjy1,ty);
1215 fjz1 = _mm_add_pd(fjz1,tz);
1219 /**************************
1220 * CALCULATE INTERACTIONS *
1221 **************************/
1223 if (gmx_mm_any_lt(rsq22,rcutoff2))
1226 r22 = _mm_mul_pd(rsq22,rinv22);
1228 /* EWALD ELECTROSTATICS */
1230 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1231 ewrt = _mm_mul_pd(r22,ewtabscale);
1232 ewitab = _mm_cvttpd_epi32(ewrt);
1233 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1234 ewitab = _mm_slli_epi32(ewitab,2);
1235 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1236 ewtabD = _mm_setzero_pd();
1237 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1238 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1239 ewtabFn = _mm_setzero_pd();
1240 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1241 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1242 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1243 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1244 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1246 d = _mm_sub_pd(r22,rswitch);
1247 d = _mm_max_pd(d,_mm_setzero_pd());
1248 d2 = _mm_mul_pd(d,d);
1249 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1251 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1253 /* Evaluate switch function */
1254 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1255 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
1256 velec = _mm_mul_pd(velec,sw);
1257 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1259 /* Update potential sum for this i atom from the interaction with this j atom. */
1260 velec = _mm_and_pd(velec,cutoff_mask);
1261 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1262 velecsum = _mm_add_pd(velecsum,velec);
1266 fscal = _mm_and_pd(fscal,cutoff_mask);
1268 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1270 /* Calculate temporary vectorial force */
1271 tx = _mm_mul_pd(fscal,dx22);
1272 ty = _mm_mul_pd(fscal,dy22);
1273 tz = _mm_mul_pd(fscal,dz22);
1275 /* Update vectorial force */
1276 fix2 = _mm_add_pd(fix2,tx);
1277 fiy2 = _mm_add_pd(fiy2,ty);
1278 fiz2 = _mm_add_pd(fiz2,tz);
1280 fjx2 = _mm_add_pd(fjx2,tx);
1281 fjy2 = _mm_add_pd(fjy2,ty);
1282 fjz2 = _mm_add_pd(fjz2,tz);
1286 /**************************
1287 * CALCULATE INTERACTIONS *
1288 **************************/
1290 if (gmx_mm_any_lt(rsq23,rcutoff2))
1293 r23 = _mm_mul_pd(rsq23,rinv23);
1295 /* EWALD ELECTROSTATICS */
1297 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1298 ewrt = _mm_mul_pd(r23,ewtabscale);
1299 ewitab = _mm_cvttpd_epi32(ewrt);
1300 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1301 ewitab = _mm_slli_epi32(ewitab,2);
1302 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1303 ewtabD = _mm_setzero_pd();
1304 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1305 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1306 ewtabFn = _mm_setzero_pd();
1307 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1308 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1309 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1310 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1311 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1313 d = _mm_sub_pd(r23,rswitch);
1314 d = _mm_max_pd(d,_mm_setzero_pd());
1315 d2 = _mm_mul_pd(d,d);
1316 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1318 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1320 /* Evaluate switch function */
1321 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1322 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv23,_mm_mul_pd(velec,dsw)) );
1323 velec = _mm_mul_pd(velec,sw);
1324 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1326 /* Update potential sum for this i atom from the interaction with this j atom. */
1327 velec = _mm_and_pd(velec,cutoff_mask);
1328 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1329 velecsum = _mm_add_pd(velecsum,velec);
1333 fscal = _mm_and_pd(fscal,cutoff_mask);
1335 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1337 /* Calculate temporary vectorial force */
1338 tx = _mm_mul_pd(fscal,dx23);
1339 ty = _mm_mul_pd(fscal,dy23);
1340 tz = _mm_mul_pd(fscal,dz23);
1342 /* Update vectorial force */
1343 fix2 = _mm_add_pd(fix2,tx);
1344 fiy2 = _mm_add_pd(fiy2,ty);
1345 fiz2 = _mm_add_pd(fiz2,tz);
1347 fjx3 = _mm_add_pd(fjx3,tx);
1348 fjy3 = _mm_add_pd(fjy3,ty);
1349 fjz3 = _mm_add_pd(fjz3,tz);
1353 /**************************
1354 * CALCULATE INTERACTIONS *
1355 **************************/
1357 if (gmx_mm_any_lt(rsq31,rcutoff2))
1360 r31 = _mm_mul_pd(rsq31,rinv31);
1362 /* EWALD ELECTROSTATICS */
1364 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1365 ewrt = _mm_mul_pd(r31,ewtabscale);
1366 ewitab = _mm_cvttpd_epi32(ewrt);
1367 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1368 ewitab = _mm_slli_epi32(ewitab,2);
1369 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1370 ewtabD = _mm_setzero_pd();
1371 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1372 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1373 ewtabFn = _mm_setzero_pd();
1374 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1375 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1376 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1377 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1378 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1380 d = _mm_sub_pd(r31,rswitch);
1381 d = _mm_max_pd(d,_mm_setzero_pd());
1382 d2 = _mm_mul_pd(d,d);
1383 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1385 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1387 /* Evaluate switch function */
1388 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1389 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv31,_mm_mul_pd(velec,dsw)) );
1390 velec = _mm_mul_pd(velec,sw);
1391 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1393 /* Update potential sum for this i atom from the interaction with this j atom. */
1394 velec = _mm_and_pd(velec,cutoff_mask);
1395 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1396 velecsum = _mm_add_pd(velecsum,velec);
1400 fscal = _mm_and_pd(fscal,cutoff_mask);
1402 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1404 /* Calculate temporary vectorial force */
1405 tx = _mm_mul_pd(fscal,dx31);
1406 ty = _mm_mul_pd(fscal,dy31);
1407 tz = _mm_mul_pd(fscal,dz31);
1409 /* Update vectorial force */
1410 fix3 = _mm_add_pd(fix3,tx);
1411 fiy3 = _mm_add_pd(fiy3,ty);
1412 fiz3 = _mm_add_pd(fiz3,tz);
1414 fjx1 = _mm_add_pd(fjx1,tx);
1415 fjy1 = _mm_add_pd(fjy1,ty);
1416 fjz1 = _mm_add_pd(fjz1,tz);
1420 /**************************
1421 * CALCULATE INTERACTIONS *
1422 **************************/
1424 if (gmx_mm_any_lt(rsq32,rcutoff2))
1427 r32 = _mm_mul_pd(rsq32,rinv32);
1429 /* EWALD ELECTROSTATICS */
1431 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1432 ewrt = _mm_mul_pd(r32,ewtabscale);
1433 ewitab = _mm_cvttpd_epi32(ewrt);
1434 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1435 ewitab = _mm_slli_epi32(ewitab,2);
1436 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1437 ewtabD = _mm_setzero_pd();
1438 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1439 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1440 ewtabFn = _mm_setzero_pd();
1441 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1442 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1443 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1444 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
1445 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1447 d = _mm_sub_pd(r32,rswitch);
1448 d = _mm_max_pd(d,_mm_setzero_pd());
1449 d2 = _mm_mul_pd(d,d);
1450 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1452 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1454 /* Evaluate switch function */
1455 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1456 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv32,_mm_mul_pd(velec,dsw)) );
1457 velec = _mm_mul_pd(velec,sw);
1458 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1460 /* Update potential sum for this i atom from the interaction with this j atom. */
1461 velec = _mm_and_pd(velec,cutoff_mask);
1462 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1463 velecsum = _mm_add_pd(velecsum,velec);
1467 fscal = _mm_and_pd(fscal,cutoff_mask);
1469 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1471 /* Calculate temporary vectorial force */
1472 tx = _mm_mul_pd(fscal,dx32);
1473 ty = _mm_mul_pd(fscal,dy32);
1474 tz = _mm_mul_pd(fscal,dz32);
1476 /* Update vectorial force */
1477 fix3 = _mm_add_pd(fix3,tx);
1478 fiy3 = _mm_add_pd(fiy3,ty);
1479 fiz3 = _mm_add_pd(fiz3,tz);
1481 fjx2 = _mm_add_pd(fjx2,tx);
1482 fjy2 = _mm_add_pd(fjy2,ty);
1483 fjz2 = _mm_add_pd(fjz2,tz);
1487 /**************************
1488 * CALCULATE INTERACTIONS *
1489 **************************/
1491 if (gmx_mm_any_lt(rsq33,rcutoff2))
1494 r33 = _mm_mul_pd(rsq33,rinv33);
1496 /* EWALD ELECTROSTATICS */
1498 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1499 ewrt = _mm_mul_pd(r33,ewtabscale);
1500 ewitab = _mm_cvttpd_epi32(ewrt);
1501 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1502 ewitab = _mm_slli_epi32(ewitab,2);
1503 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1504 ewtabD = _mm_setzero_pd();
1505 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1506 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1507 ewtabFn = _mm_setzero_pd();
1508 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1509 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1510 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1511 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1512 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1514 d = _mm_sub_pd(r33,rswitch);
1515 d = _mm_max_pd(d,_mm_setzero_pd());
1516 d2 = _mm_mul_pd(d,d);
1517 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1519 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1521 /* Evaluate switch function */
1522 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1523 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv33,_mm_mul_pd(velec,dsw)) );
1524 velec = _mm_mul_pd(velec,sw);
1525 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1527 /* Update potential sum for this i atom from the interaction with this j atom. */
1528 velec = _mm_and_pd(velec,cutoff_mask);
1529 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1530 velecsum = _mm_add_pd(velecsum,velec);
1534 fscal = _mm_and_pd(fscal,cutoff_mask);
1536 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1538 /* Calculate temporary vectorial force */
1539 tx = _mm_mul_pd(fscal,dx33);
1540 ty = _mm_mul_pd(fscal,dy33);
1541 tz = _mm_mul_pd(fscal,dz33);
1543 /* Update vectorial force */
1544 fix3 = _mm_add_pd(fix3,tx);
1545 fiy3 = _mm_add_pd(fiy3,ty);
1546 fiz3 = _mm_add_pd(fiz3,tz);
1548 fjx3 = _mm_add_pd(fjx3,tx);
1549 fjy3 = _mm_add_pd(fjy3,ty);
1550 fjz3 = _mm_add_pd(fjz3,tz);
1554 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1556 /* Inner loop uses 585 flops */
1559 /* End of innermost loop */
1561 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1562 f+i_coord_offset+DIM,fshift+i_shift_offset);
1565 /* Update potential energies */
1566 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1568 /* Increment number of inner iterations */
1569 inneriter += j_index_end - j_index_start;
1571 /* Outer loop uses 19 flops */
1574 /* Increment number of outer iterations */
1577 /* Update outer/inner flops */
1579 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*585);
1582 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4W4_F_sse2_double
1583 * Electrostatics interaction: Ewald
1584 * VdW interaction: None
1585 * Geometry: Water4-Water4
1586 * Calculate force/pot: Force
1589 nb_kernel_ElecEwSw_VdwNone_GeomW4W4_F_sse2_double
1590 (t_nblist * gmx_restrict nlist,
1591 rvec * gmx_restrict xx,
1592 rvec * gmx_restrict ff,
1593 t_forcerec * gmx_restrict fr,
1594 t_mdatoms * gmx_restrict mdatoms,
1595 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1596 t_nrnb * gmx_restrict nrnb)
1598 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1599 * just 0 for non-waters.
1600 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1601 * jnr indices corresponding to data put in the four positions in the SIMD register.
1603 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1604 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1606 int j_coord_offsetA,j_coord_offsetB;
1607 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1608 real rcutoff_scalar;
1609 real *shiftvec,*fshift,*x,*f;
1610 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1612 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1614 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1616 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1617 int vdwjidx1A,vdwjidx1B;
1618 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1619 int vdwjidx2A,vdwjidx2B;
1620 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1621 int vdwjidx3A,vdwjidx3B;
1622 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1623 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1624 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1625 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1626 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1627 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1628 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1629 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1630 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1631 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1632 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1635 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1637 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1638 real rswitch_scalar,d_scalar;
1639 __m128d dummy_mask,cutoff_mask;
1640 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1641 __m128d one = _mm_set1_pd(1.0);
1642 __m128d two = _mm_set1_pd(2.0);
1648 jindex = nlist->jindex;
1650 shiftidx = nlist->shift;
1652 shiftvec = fr->shift_vec[0];
1653 fshift = fr->fshift[0];
1654 facel = _mm_set1_pd(fr->epsfac);
1655 charge = mdatoms->chargeA;
1657 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1658 ewtab = fr->ic->tabq_coul_FDV0;
1659 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1660 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1662 /* Setup water-specific parameters */
1663 inr = nlist->iinr[0];
1664 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1665 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1666 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1668 jq1 = _mm_set1_pd(charge[inr+1]);
1669 jq2 = _mm_set1_pd(charge[inr+2]);
1670 jq3 = _mm_set1_pd(charge[inr+3]);
1671 qq11 = _mm_mul_pd(iq1,jq1);
1672 qq12 = _mm_mul_pd(iq1,jq2);
1673 qq13 = _mm_mul_pd(iq1,jq3);
1674 qq21 = _mm_mul_pd(iq2,jq1);
1675 qq22 = _mm_mul_pd(iq2,jq2);
1676 qq23 = _mm_mul_pd(iq2,jq3);
1677 qq31 = _mm_mul_pd(iq3,jq1);
1678 qq32 = _mm_mul_pd(iq3,jq2);
1679 qq33 = _mm_mul_pd(iq3,jq3);
1681 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1682 rcutoff_scalar = fr->rcoulomb;
1683 rcutoff = _mm_set1_pd(rcutoff_scalar);
1684 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1686 rswitch_scalar = fr->rcoulomb_switch;
1687 rswitch = _mm_set1_pd(rswitch_scalar);
1688 /* Setup switch parameters */
1689 d_scalar = rcutoff_scalar-rswitch_scalar;
1690 d = _mm_set1_pd(d_scalar);
1691 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1692 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1693 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1694 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1695 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1696 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1698 /* Avoid stupid compiler warnings */
1700 j_coord_offsetA = 0;
1701 j_coord_offsetB = 0;
1706 /* Start outer loop over neighborlists */
1707 for(iidx=0; iidx<nri; iidx++)
1709 /* Load shift vector for this list */
1710 i_shift_offset = DIM*shiftidx[iidx];
1712 /* Load limits for loop over neighbors */
1713 j_index_start = jindex[iidx];
1714 j_index_end = jindex[iidx+1];
1716 /* Get outer coordinate index */
1718 i_coord_offset = DIM*inr;
1720 /* Load i particle coords and add shift vector */
1721 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1722 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1724 fix1 = _mm_setzero_pd();
1725 fiy1 = _mm_setzero_pd();
1726 fiz1 = _mm_setzero_pd();
1727 fix2 = _mm_setzero_pd();
1728 fiy2 = _mm_setzero_pd();
1729 fiz2 = _mm_setzero_pd();
1730 fix3 = _mm_setzero_pd();
1731 fiy3 = _mm_setzero_pd();
1732 fiz3 = _mm_setzero_pd();
1734 /* Start inner kernel loop */
1735 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1738 /* Get j neighbor index, and coordinate index */
1740 jnrB = jjnr[jidx+1];
1741 j_coord_offsetA = DIM*jnrA;
1742 j_coord_offsetB = DIM*jnrB;
1744 /* load j atom coordinates */
1745 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1746 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1748 /* Calculate displacement vector */
1749 dx11 = _mm_sub_pd(ix1,jx1);
1750 dy11 = _mm_sub_pd(iy1,jy1);
1751 dz11 = _mm_sub_pd(iz1,jz1);
1752 dx12 = _mm_sub_pd(ix1,jx2);
1753 dy12 = _mm_sub_pd(iy1,jy2);
1754 dz12 = _mm_sub_pd(iz1,jz2);
1755 dx13 = _mm_sub_pd(ix1,jx3);
1756 dy13 = _mm_sub_pd(iy1,jy3);
1757 dz13 = _mm_sub_pd(iz1,jz3);
1758 dx21 = _mm_sub_pd(ix2,jx1);
1759 dy21 = _mm_sub_pd(iy2,jy1);
1760 dz21 = _mm_sub_pd(iz2,jz1);
1761 dx22 = _mm_sub_pd(ix2,jx2);
1762 dy22 = _mm_sub_pd(iy2,jy2);
1763 dz22 = _mm_sub_pd(iz2,jz2);
1764 dx23 = _mm_sub_pd(ix2,jx3);
1765 dy23 = _mm_sub_pd(iy2,jy3);
1766 dz23 = _mm_sub_pd(iz2,jz3);
1767 dx31 = _mm_sub_pd(ix3,jx1);
1768 dy31 = _mm_sub_pd(iy3,jy1);
1769 dz31 = _mm_sub_pd(iz3,jz1);
1770 dx32 = _mm_sub_pd(ix3,jx2);
1771 dy32 = _mm_sub_pd(iy3,jy2);
1772 dz32 = _mm_sub_pd(iz3,jz2);
1773 dx33 = _mm_sub_pd(ix3,jx3);
1774 dy33 = _mm_sub_pd(iy3,jy3);
1775 dz33 = _mm_sub_pd(iz3,jz3);
1777 /* Calculate squared distance and things based on it */
1778 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1779 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1780 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1781 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1782 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1783 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1784 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1785 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1786 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1788 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1789 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1790 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1791 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1792 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1793 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1794 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1795 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1796 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1798 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1799 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1800 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1801 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1802 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1803 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1804 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1805 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1806 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1808 fjx1 = _mm_setzero_pd();
1809 fjy1 = _mm_setzero_pd();
1810 fjz1 = _mm_setzero_pd();
1811 fjx2 = _mm_setzero_pd();
1812 fjy2 = _mm_setzero_pd();
1813 fjz2 = _mm_setzero_pd();
1814 fjx3 = _mm_setzero_pd();
1815 fjy3 = _mm_setzero_pd();
1816 fjz3 = _mm_setzero_pd();
1818 /**************************
1819 * CALCULATE INTERACTIONS *
1820 **************************/
1822 if (gmx_mm_any_lt(rsq11,rcutoff2))
1825 r11 = _mm_mul_pd(rsq11,rinv11);
1827 /* EWALD ELECTROSTATICS */
1829 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1830 ewrt = _mm_mul_pd(r11,ewtabscale);
1831 ewitab = _mm_cvttpd_epi32(ewrt);
1832 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1833 ewitab = _mm_slli_epi32(ewitab,2);
1834 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1835 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1836 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1837 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1838 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1839 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1840 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1841 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1842 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
1843 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1845 d = _mm_sub_pd(r11,rswitch);
1846 d = _mm_max_pd(d,_mm_setzero_pd());
1847 d2 = _mm_mul_pd(d,d);
1848 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1850 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1852 /* Evaluate switch function */
1853 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1854 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
1855 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1859 fscal = _mm_and_pd(fscal,cutoff_mask);
1861 /* Calculate temporary vectorial force */
1862 tx = _mm_mul_pd(fscal,dx11);
1863 ty = _mm_mul_pd(fscal,dy11);
1864 tz = _mm_mul_pd(fscal,dz11);
1866 /* Update vectorial force */
1867 fix1 = _mm_add_pd(fix1,tx);
1868 fiy1 = _mm_add_pd(fiy1,ty);
1869 fiz1 = _mm_add_pd(fiz1,tz);
1871 fjx1 = _mm_add_pd(fjx1,tx);
1872 fjy1 = _mm_add_pd(fjy1,ty);
1873 fjz1 = _mm_add_pd(fjz1,tz);
1877 /**************************
1878 * CALCULATE INTERACTIONS *
1879 **************************/
1881 if (gmx_mm_any_lt(rsq12,rcutoff2))
1884 r12 = _mm_mul_pd(rsq12,rinv12);
1886 /* EWALD ELECTROSTATICS */
1888 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1889 ewrt = _mm_mul_pd(r12,ewtabscale);
1890 ewitab = _mm_cvttpd_epi32(ewrt);
1891 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1892 ewitab = _mm_slli_epi32(ewitab,2);
1893 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1894 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1895 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1896 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1897 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1898 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1899 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1900 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1901 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
1902 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1904 d = _mm_sub_pd(r12,rswitch);
1905 d = _mm_max_pd(d,_mm_setzero_pd());
1906 d2 = _mm_mul_pd(d,d);
1907 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1909 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1911 /* Evaluate switch function */
1912 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1913 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
1914 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1918 fscal = _mm_and_pd(fscal,cutoff_mask);
1920 /* Calculate temporary vectorial force */
1921 tx = _mm_mul_pd(fscal,dx12);
1922 ty = _mm_mul_pd(fscal,dy12);
1923 tz = _mm_mul_pd(fscal,dz12);
1925 /* Update vectorial force */
1926 fix1 = _mm_add_pd(fix1,tx);
1927 fiy1 = _mm_add_pd(fiy1,ty);
1928 fiz1 = _mm_add_pd(fiz1,tz);
1930 fjx2 = _mm_add_pd(fjx2,tx);
1931 fjy2 = _mm_add_pd(fjy2,ty);
1932 fjz2 = _mm_add_pd(fjz2,tz);
1936 /**************************
1937 * CALCULATE INTERACTIONS *
1938 **************************/
1940 if (gmx_mm_any_lt(rsq13,rcutoff2))
1943 r13 = _mm_mul_pd(rsq13,rinv13);
1945 /* EWALD ELECTROSTATICS */
1947 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1948 ewrt = _mm_mul_pd(r13,ewtabscale);
1949 ewitab = _mm_cvttpd_epi32(ewrt);
1950 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1951 ewitab = _mm_slli_epi32(ewitab,2);
1952 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1953 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1954 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1955 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1956 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1957 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1958 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1959 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1960 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
1961 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1963 d = _mm_sub_pd(r13,rswitch);
1964 d = _mm_max_pd(d,_mm_setzero_pd());
1965 d2 = _mm_mul_pd(d,d);
1966 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1968 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1970 /* Evaluate switch function */
1971 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1972 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv13,_mm_mul_pd(velec,dsw)) );
1973 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1977 fscal = _mm_and_pd(fscal,cutoff_mask);
1979 /* Calculate temporary vectorial force */
1980 tx = _mm_mul_pd(fscal,dx13);
1981 ty = _mm_mul_pd(fscal,dy13);
1982 tz = _mm_mul_pd(fscal,dz13);
1984 /* Update vectorial force */
1985 fix1 = _mm_add_pd(fix1,tx);
1986 fiy1 = _mm_add_pd(fiy1,ty);
1987 fiz1 = _mm_add_pd(fiz1,tz);
1989 fjx3 = _mm_add_pd(fjx3,tx);
1990 fjy3 = _mm_add_pd(fjy3,ty);
1991 fjz3 = _mm_add_pd(fjz3,tz);
1995 /**************************
1996 * CALCULATE INTERACTIONS *
1997 **************************/
1999 if (gmx_mm_any_lt(rsq21,rcutoff2))
2002 r21 = _mm_mul_pd(rsq21,rinv21);
2004 /* EWALD ELECTROSTATICS */
2006 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2007 ewrt = _mm_mul_pd(r21,ewtabscale);
2008 ewitab = _mm_cvttpd_epi32(ewrt);
2009 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2010 ewitab = _mm_slli_epi32(ewitab,2);
2011 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2012 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2013 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2014 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2015 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2016 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2017 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2018 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2019 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
2020 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2022 d = _mm_sub_pd(r21,rswitch);
2023 d = _mm_max_pd(d,_mm_setzero_pd());
2024 d2 = _mm_mul_pd(d,d);
2025 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2027 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2029 /* Evaluate switch function */
2030 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2031 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
2032 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2036 fscal = _mm_and_pd(fscal,cutoff_mask);
2038 /* Calculate temporary vectorial force */
2039 tx = _mm_mul_pd(fscal,dx21);
2040 ty = _mm_mul_pd(fscal,dy21);
2041 tz = _mm_mul_pd(fscal,dz21);
2043 /* Update vectorial force */
2044 fix2 = _mm_add_pd(fix2,tx);
2045 fiy2 = _mm_add_pd(fiy2,ty);
2046 fiz2 = _mm_add_pd(fiz2,tz);
2048 fjx1 = _mm_add_pd(fjx1,tx);
2049 fjy1 = _mm_add_pd(fjy1,ty);
2050 fjz1 = _mm_add_pd(fjz1,tz);
2054 /**************************
2055 * CALCULATE INTERACTIONS *
2056 **************************/
2058 if (gmx_mm_any_lt(rsq22,rcutoff2))
2061 r22 = _mm_mul_pd(rsq22,rinv22);
2063 /* EWALD ELECTROSTATICS */
2065 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2066 ewrt = _mm_mul_pd(r22,ewtabscale);
2067 ewitab = _mm_cvttpd_epi32(ewrt);
2068 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2069 ewitab = _mm_slli_epi32(ewitab,2);
2070 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2071 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2072 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2073 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2074 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2075 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2076 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2077 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2078 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
2079 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2081 d = _mm_sub_pd(r22,rswitch);
2082 d = _mm_max_pd(d,_mm_setzero_pd());
2083 d2 = _mm_mul_pd(d,d);
2084 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2086 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2088 /* Evaluate switch function */
2089 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2090 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
2091 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2095 fscal = _mm_and_pd(fscal,cutoff_mask);
2097 /* Calculate temporary vectorial force */
2098 tx = _mm_mul_pd(fscal,dx22);
2099 ty = _mm_mul_pd(fscal,dy22);
2100 tz = _mm_mul_pd(fscal,dz22);
2102 /* Update vectorial force */
2103 fix2 = _mm_add_pd(fix2,tx);
2104 fiy2 = _mm_add_pd(fiy2,ty);
2105 fiz2 = _mm_add_pd(fiz2,tz);
2107 fjx2 = _mm_add_pd(fjx2,tx);
2108 fjy2 = _mm_add_pd(fjy2,ty);
2109 fjz2 = _mm_add_pd(fjz2,tz);
2113 /**************************
2114 * CALCULATE INTERACTIONS *
2115 **************************/
2117 if (gmx_mm_any_lt(rsq23,rcutoff2))
2120 r23 = _mm_mul_pd(rsq23,rinv23);
2122 /* EWALD ELECTROSTATICS */
2124 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2125 ewrt = _mm_mul_pd(r23,ewtabscale);
2126 ewitab = _mm_cvttpd_epi32(ewrt);
2127 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2128 ewitab = _mm_slli_epi32(ewitab,2);
2129 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2130 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2131 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2132 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2133 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2134 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2135 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2136 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2137 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
2138 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2140 d = _mm_sub_pd(r23,rswitch);
2141 d = _mm_max_pd(d,_mm_setzero_pd());
2142 d2 = _mm_mul_pd(d,d);
2143 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2145 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2147 /* Evaluate switch function */
2148 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2149 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv23,_mm_mul_pd(velec,dsw)) );
2150 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2154 fscal = _mm_and_pd(fscal,cutoff_mask);
2156 /* Calculate temporary vectorial force */
2157 tx = _mm_mul_pd(fscal,dx23);
2158 ty = _mm_mul_pd(fscal,dy23);
2159 tz = _mm_mul_pd(fscal,dz23);
2161 /* Update vectorial force */
2162 fix2 = _mm_add_pd(fix2,tx);
2163 fiy2 = _mm_add_pd(fiy2,ty);
2164 fiz2 = _mm_add_pd(fiz2,tz);
2166 fjx3 = _mm_add_pd(fjx3,tx);
2167 fjy3 = _mm_add_pd(fjy3,ty);
2168 fjz3 = _mm_add_pd(fjz3,tz);
2172 /**************************
2173 * CALCULATE INTERACTIONS *
2174 **************************/
2176 if (gmx_mm_any_lt(rsq31,rcutoff2))
2179 r31 = _mm_mul_pd(rsq31,rinv31);
2181 /* EWALD ELECTROSTATICS */
2183 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2184 ewrt = _mm_mul_pd(r31,ewtabscale);
2185 ewitab = _mm_cvttpd_epi32(ewrt);
2186 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2187 ewitab = _mm_slli_epi32(ewitab,2);
2188 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2189 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2190 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2191 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2192 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2193 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2194 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2195 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2196 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
2197 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2199 d = _mm_sub_pd(r31,rswitch);
2200 d = _mm_max_pd(d,_mm_setzero_pd());
2201 d2 = _mm_mul_pd(d,d);
2202 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2204 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2206 /* Evaluate switch function */
2207 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2208 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv31,_mm_mul_pd(velec,dsw)) );
2209 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2213 fscal = _mm_and_pd(fscal,cutoff_mask);
2215 /* Calculate temporary vectorial force */
2216 tx = _mm_mul_pd(fscal,dx31);
2217 ty = _mm_mul_pd(fscal,dy31);
2218 tz = _mm_mul_pd(fscal,dz31);
2220 /* Update vectorial force */
2221 fix3 = _mm_add_pd(fix3,tx);
2222 fiy3 = _mm_add_pd(fiy3,ty);
2223 fiz3 = _mm_add_pd(fiz3,tz);
2225 fjx1 = _mm_add_pd(fjx1,tx);
2226 fjy1 = _mm_add_pd(fjy1,ty);
2227 fjz1 = _mm_add_pd(fjz1,tz);
2231 /**************************
2232 * CALCULATE INTERACTIONS *
2233 **************************/
2235 if (gmx_mm_any_lt(rsq32,rcutoff2))
2238 r32 = _mm_mul_pd(rsq32,rinv32);
2240 /* EWALD ELECTROSTATICS */
2242 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2243 ewrt = _mm_mul_pd(r32,ewtabscale);
2244 ewitab = _mm_cvttpd_epi32(ewrt);
2245 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2246 ewitab = _mm_slli_epi32(ewitab,2);
2247 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2248 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2249 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2250 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2251 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2252 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2253 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2254 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2255 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
2256 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2258 d = _mm_sub_pd(r32,rswitch);
2259 d = _mm_max_pd(d,_mm_setzero_pd());
2260 d2 = _mm_mul_pd(d,d);
2261 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2263 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2265 /* Evaluate switch function */
2266 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2267 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv32,_mm_mul_pd(velec,dsw)) );
2268 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2272 fscal = _mm_and_pd(fscal,cutoff_mask);
2274 /* Calculate temporary vectorial force */
2275 tx = _mm_mul_pd(fscal,dx32);
2276 ty = _mm_mul_pd(fscal,dy32);
2277 tz = _mm_mul_pd(fscal,dz32);
2279 /* Update vectorial force */
2280 fix3 = _mm_add_pd(fix3,tx);
2281 fiy3 = _mm_add_pd(fiy3,ty);
2282 fiz3 = _mm_add_pd(fiz3,tz);
2284 fjx2 = _mm_add_pd(fjx2,tx);
2285 fjy2 = _mm_add_pd(fjy2,ty);
2286 fjz2 = _mm_add_pd(fjz2,tz);
2290 /**************************
2291 * CALCULATE INTERACTIONS *
2292 **************************/
2294 if (gmx_mm_any_lt(rsq33,rcutoff2))
2297 r33 = _mm_mul_pd(rsq33,rinv33);
2299 /* EWALD ELECTROSTATICS */
2301 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2302 ewrt = _mm_mul_pd(r33,ewtabscale);
2303 ewitab = _mm_cvttpd_epi32(ewrt);
2304 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2305 ewitab = _mm_slli_epi32(ewitab,2);
2306 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2307 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2308 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2309 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2310 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2311 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2312 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2313 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2314 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
2315 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2317 d = _mm_sub_pd(r33,rswitch);
2318 d = _mm_max_pd(d,_mm_setzero_pd());
2319 d2 = _mm_mul_pd(d,d);
2320 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2322 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2324 /* Evaluate switch function */
2325 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2326 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv33,_mm_mul_pd(velec,dsw)) );
2327 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2331 fscal = _mm_and_pd(fscal,cutoff_mask);
2333 /* Calculate temporary vectorial force */
2334 tx = _mm_mul_pd(fscal,dx33);
2335 ty = _mm_mul_pd(fscal,dy33);
2336 tz = _mm_mul_pd(fscal,dz33);
2338 /* Update vectorial force */
2339 fix3 = _mm_add_pd(fix3,tx);
2340 fiy3 = _mm_add_pd(fiy3,ty);
2341 fiz3 = _mm_add_pd(fiz3,tz);
2343 fjx3 = _mm_add_pd(fjx3,tx);
2344 fjy3 = _mm_add_pd(fjy3,ty);
2345 fjz3 = _mm_add_pd(fjz3,tz);
2349 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2351 /* Inner loop uses 558 flops */
2354 if(jidx<j_index_end)
2358 j_coord_offsetA = DIM*jnrA;
2360 /* load j atom coordinates */
2361 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
2362 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
2364 /* Calculate displacement vector */
2365 dx11 = _mm_sub_pd(ix1,jx1);
2366 dy11 = _mm_sub_pd(iy1,jy1);
2367 dz11 = _mm_sub_pd(iz1,jz1);
2368 dx12 = _mm_sub_pd(ix1,jx2);
2369 dy12 = _mm_sub_pd(iy1,jy2);
2370 dz12 = _mm_sub_pd(iz1,jz2);
2371 dx13 = _mm_sub_pd(ix1,jx3);
2372 dy13 = _mm_sub_pd(iy1,jy3);
2373 dz13 = _mm_sub_pd(iz1,jz3);
2374 dx21 = _mm_sub_pd(ix2,jx1);
2375 dy21 = _mm_sub_pd(iy2,jy1);
2376 dz21 = _mm_sub_pd(iz2,jz1);
2377 dx22 = _mm_sub_pd(ix2,jx2);
2378 dy22 = _mm_sub_pd(iy2,jy2);
2379 dz22 = _mm_sub_pd(iz2,jz2);
2380 dx23 = _mm_sub_pd(ix2,jx3);
2381 dy23 = _mm_sub_pd(iy2,jy3);
2382 dz23 = _mm_sub_pd(iz2,jz3);
2383 dx31 = _mm_sub_pd(ix3,jx1);
2384 dy31 = _mm_sub_pd(iy3,jy1);
2385 dz31 = _mm_sub_pd(iz3,jz1);
2386 dx32 = _mm_sub_pd(ix3,jx2);
2387 dy32 = _mm_sub_pd(iy3,jy2);
2388 dz32 = _mm_sub_pd(iz3,jz2);
2389 dx33 = _mm_sub_pd(ix3,jx3);
2390 dy33 = _mm_sub_pd(iy3,jy3);
2391 dz33 = _mm_sub_pd(iz3,jz3);
2393 /* Calculate squared distance and things based on it */
2394 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2395 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2396 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2397 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2398 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2399 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2400 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2401 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2402 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2404 rinv11 = gmx_mm_invsqrt_pd(rsq11);
2405 rinv12 = gmx_mm_invsqrt_pd(rsq12);
2406 rinv13 = gmx_mm_invsqrt_pd(rsq13);
2407 rinv21 = gmx_mm_invsqrt_pd(rsq21);
2408 rinv22 = gmx_mm_invsqrt_pd(rsq22);
2409 rinv23 = gmx_mm_invsqrt_pd(rsq23);
2410 rinv31 = gmx_mm_invsqrt_pd(rsq31);
2411 rinv32 = gmx_mm_invsqrt_pd(rsq32);
2412 rinv33 = gmx_mm_invsqrt_pd(rsq33);
2414 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2415 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2416 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2417 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2418 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2419 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2420 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2421 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2422 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2424 fjx1 = _mm_setzero_pd();
2425 fjy1 = _mm_setzero_pd();
2426 fjz1 = _mm_setzero_pd();
2427 fjx2 = _mm_setzero_pd();
2428 fjy2 = _mm_setzero_pd();
2429 fjz2 = _mm_setzero_pd();
2430 fjx3 = _mm_setzero_pd();
2431 fjy3 = _mm_setzero_pd();
2432 fjz3 = _mm_setzero_pd();
2434 /**************************
2435 * CALCULATE INTERACTIONS *
2436 **************************/
2438 if (gmx_mm_any_lt(rsq11,rcutoff2))
2441 r11 = _mm_mul_pd(rsq11,rinv11);
2443 /* EWALD ELECTROSTATICS */
2445 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2446 ewrt = _mm_mul_pd(r11,ewtabscale);
2447 ewitab = _mm_cvttpd_epi32(ewrt);
2448 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2449 ewitab = _mm_slli_epi32(ewitab,2);
2450 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2451 ewtabD = _mm_setzero_pd();
2452 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2453 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2454 ewtabFn = _mm_setzero_pd();
2455 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2456 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2457 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2458 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
2459 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2461 d = _mm_sub_pd(r11,rswitch);
2462 d = _mm_max_pd(d,_mm_setzero_pd());
2463 d2 = _mm_mul_pd(d,d);
2464 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2466 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2468 /* Evaluate switch function */
2469 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2470 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
2471 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2475 fscal = _mm_and_pd(fscal,cutoff_mask);
2477 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2479 /* Calculate temporary vectorial force */
2480 tx = _mm_mul_pd(fscal,dx11);
2481 ty = _mm_mul_pd(fscal,dy11);
2482 tz = _mm_mul_pd(fscal,dz11);
2484 /* Update vectorial force */
2485 fix1 = _mm_add_pd(fix1,tx);
2486 fiy1 = _mm_add_pd(fiy1,ty);
2487 fiz1 = _mm_add_pd(fiz1,tz);
2489 fjx1 = _mm_add_pd(fjx1,tx);
2490 fjy1 = _mm_add_pd(fjy1,ty);
2491 fjz1 = _mm_add_pd(fjz1,tz);
2495 /**************************
2496 * CALCULATE INTERACTIONS *
2497 **************************/
2499 if (gmx_mm_any_lt(rsq12,rcutoff2))
2502 r12 = _mm_mul_pd(rsq12,rinv12);
2504 /* EWALD ELECTROSTATICS */
2506 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2507 ewrt = _mm_mul_pd(r12,ewtabscale);
2508 ewitab = _mm_cvttpd_epi32(ewrt);
2509 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2510 ewitab = _mm_slli_epi32(ewitab,2);
2511 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2512 ewtabD = _mm_setzero_pd();
2513 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2514 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2515 ewtabFn = _mm_setzero_pd();
2516 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2517 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2518 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2519 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
2520 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2522 d = _mm_sub_pd(r12,rswitch);
2523 d = _mm_max_pd(d,_mm_setzero_pd());
2524 d2 = _mm_mul_pd(d,d);
2525 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2527 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2529 /* Evaluate switch function */
2530 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2531 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
2532 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2536 fscal = _mm_and_pd(fscal,cutoff_mask);
2538 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2540 /* Calculate temporary vectorial force */
2541 tx = _mm_mul_pd(fscal,dx12);
2542 ty = _mm_mul_pd(fscal,dy12);
2543 tz = _mm_mul_pd(fscal,dz12);
2545 /* Update vectorial force */
2546 fix1 = _mm_add_pd(fix1,tx);
2547 fiy1 = _mm_add_pd(fiy1,ty);
2548 fiz1 = _mm_add_pd(fiz1,tz);
2550 fjx2 = _mm_add_pd(fjx2,tx);
2551 fjy2 = _mm_add_pd(fjy2,ty);
2552 fjz2 = _mm_add_pd(fjz2,tz);
2556 /**************************
2557 * CALCULATE INTERACTIONS *
2558 **************************/
2560 if (gmx_mm_any_lt(rsq13,rcutoff2))
2563 r13 = _mm_mul_pd(rsq13,rinv13);
2565 /* EWALD ELECTROSTATICS */
2567 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2568 ewrt = _mm_mul_pd(r13,ewtabscale);
2569 ewitab = _mm_cvttpd_epi32(ewrt);
2570 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2571 ewitab = _mm_slli_epi32(ewitab,2);
2572 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2573 ewtabD = _mm_setzero_pd();
2574 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2575 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2576 ewtabFn = _mm_setzero_pd();
2577 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2578 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2579 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2580 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
2581 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2583 d = _mm_sub_pd(r13,rswitch);
2584 d = _mm_max_pd(d,_mm_setzero_pd());
2585 d2 = _mm_mul_pd(d,d);
2586 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2588 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2590 /* Evaluate switch function */
2591 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2592 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv13,_mm_mul_pd(velec,dsw)) );
2593 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
2597 fscal = _mm_and_pd(fscal,cutoff_mask);
2599 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2601 /* Calculate temporary vectorial force */
2602 tx = _mm_mul_pd(fscal,dx13);
2603 ty = _mm_mul_pd(fscal,dy13);
2604 tz = _mm_mul_pd(fscal,dz13);
2606 /* Update vectorial force */
2607 fix1 = _mm_add_pd(fix1,tx);
2608 fiy1 = _mm_add_pd(fiy1,ty);
2609 fiz1 = _mm_add_pd(fiz1,tz);
2611 fjx3 = _mm_add_pd(fjx3,tx);
2612 fjy3 = _mm_add_pd(fjy3,ty);
2613 fjz3 = _mm_add_pd(fjz3,tz);
2617 /**************************
2618 * CALCULATE INTERACTIONS *
2619 **************************/
2621 if (gmx_mm_any_lt(rsq21,rcutoff2))
2624 r21 = _mm_mul_pd(rsq21,rinv21);
2626 /* EWALD ELECTROSTATICS */
2628 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2629 ewrt = _mm_mul_pd(r21,ewtabscale);
2630 ewitab = _mm_cvttpd_epi32(ewrt);
2631 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2632 ewitab = _mm_slli_epi32(ewitab,2);
2633 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2634 ewtabD = _mm_setzero_pd();
2635 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2636 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2637 ewtabFn = _mm_setzero_pd();
2638 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2639 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2640 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2641 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
2642 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2644 d = _mm_sub_pd(r21,rswitch);
2645 d = _mm_max_pd(d,_mm_setzero_pd());
2646 d2 = _mm_mul_pd(d,d);
2647 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2649 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2651 /* Evaluate switch function */
2652 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2653 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
2654 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2658 fscal = _mm_and_pd(fscal,cutoff_mask);
2660 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2662 /* Calculate temporary vectorial force */
2663 tx = _mm_mul_pd(fscal,dx21);
2664 ty = _mm_mul_pd(fscal,dy21);
2665 tz = _mm_mul_pd(fscal,dz21);
2667 /* Update vectorial force */
2668 fix2 = _mm_add_pd(fix2,tx);
2669 fiy2 = _mm_add_pd(fiy2,ty);
2670 fiz2 = _mm_add_pd(fiz2,tz);
2672 fjx1 = _mm_add_pd(fjx1,tx);
2673 fjy1 = _mm_add_pd(fjy1,ty);
2674 fjz1 = _mm_add_pd(fjz1,tz);
2678 /**************************
2679 * CALCULATE INTERACTIONS *
2680 **************************/
2682 if (gmx_mm_any_lt(rsq22,rcutoff2))
2685 r22 = _mm_mul_pd(rsq22,rinv22);
2687 /* EWALD ELECTROSTATICS */
2689 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2690 ewrt = _mm_mul_pd(r22,ewtabscale);
2691 ewitab = _mm_cvttpd_epi32(ewrt);
2692 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2693 ewitab = _mm_slli_epi32(ewitab,2);
2694 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2695 ewtabD = _mm_setzero_pd();
2696 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2697 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2698 ewtabFn = _mm_setzero_pd();
2699 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2700 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2701 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2702 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
2703 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2705 d = _mm_sub_pd(r22,rswitch);
2706 d = _mm_max_pd(d,_mm_setzero_pd());
2707 d2 = _mm_mul_pd(d,d);
2708 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2710 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2712 /* Evaluate switch function */
2713 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2714 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
2715 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2719 fscal = _mm_and_pd(fscal,cutoff_mask);
2721 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2723 /* Calculate temporary vectorial force */
2724 tx = _mm_mul_pd(fscal,dx22);
2725 ty = _mm_mul_pd(fscal,dy22);
2726 tz = _mm_mul_pd(fscal,dz22);
2728 /* Update vectorial force */
2729 fix2 = _mm_add_pd(fix2,tx);
2730 fiy2 = _mm_add_pd(fiy2,ty);
2731 fiz2 = _mm_add_pd(fiz2,tz);
2733 fjx2 = _mm_add_pd(fjx2,tx);
2734 fjy2 = _mm_add_pd(fjy2,ty);
2735 fjz2 = _mm_add_pd(fjz2,tz);
2739 /**************************
2740 * CALCULATE INTERACTIONS *
2741 **************************/
2743 if (gmx_mm_any_lt(rsq23,rcutoff2))
2746 r23 = _mm_mul_pd(rsq23,rinv23);
2748 /* EWALD ELECTROSTATICS */
2750 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2751 ewrt = _mm_mul_pd(r23,ewtabscale);
2752 ewitab = _mm_cvttpd_epi32(ewrt);
2753 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2754 ewitab = _mm_slli_epi32(ewitab,2);
2755 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2756 ewtabD = _mm_setzero_pd();
2757 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2758 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2759 ewtabFn = _mm_setzero_pd();
2760 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2761 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2762 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2763 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
2764 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2766 d = _mm_sub_pd(r23,rswitch);
2767 d = _mm_max_pd(d,_mm_setzero_pd());
2768 d2 = _mm_mul_pd(d,d);
2769 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2771 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2773 /* Evaluate switch function */
2774 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2775 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv23,_mm_mul_pd(velec,dsw)) );
2776 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2780 fscal = _mm_and_pd(fscal,cutoff_mask);
2782 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2784 /* Calculate temporary vectorial force */
2785 tx = _mm_mul_pd(fscal,dx23);
2786 ty = _mm_mul_pd(fscal,dy23);
2787 tz = _mm_mul_pd(fscal,dz23);
2789 /* Update vectorial force */
2790 fix2 = _mm_add_pd(fix2,tx);
2791 fiy2 = _mm_add_pd(fiy2,ty);
2792 fiz2 = _mm_add_pd(fiz2,tz);
2794 fjx3 = _mm_add_pd(fjx3,tx);
2795 fjy3 = _mm_add_pd(fjy3,ty);
2796 fjz3 = _mm_add_pd(fjz3,tz);
2800 /**************************
2801 * CALCULATE INTERACTIONS *
2802 **************************/
2804 if (gmx_mm_any_lt(rsq31,rcutoff2))
2807 r31 = _mm_mul_pd(rsq31,rinv31);
2809 /* EWALD ELECTROSTATICS */
2811 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2812 ewrt = _mm_mul_pd(r31,ewtabscale);
2813 ewitab = _mm_cvttpd_epi32(ewrt);
2814 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2815 ewitab = _mm_slli_epi32(ewitab,2);
2816 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2817 ewtabD = _mm_setzero_pd();
2818 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2819 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2820 ewtabFn = _mm_setzero_pd();
2821 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2822 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2823 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2824 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
2825 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2827 d = _mm_sub_pd(r31,rswitch);
2828 d = _mm_max_pd(d,_mm_setzero_pd());
2829 d2 = _mm_mul_pd(d,d);
2830 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2832 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2834 /* Evaluate switch function */
2835 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2836 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv31,_mm_mul_pd(velec,dsw)) );
2837 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2841 fscal = _mm_and_pd(fscal,cutoff_mask);
2843 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2845 /* Calculate temporary vectorial force */
2846 tx = _mm_mul_pd(fscal,dx31);
2847 ty = _mm_mul_pd(fscal,dy31);
2848 tz = _mm_mul_pd(fscal,dz31);
2850 /* Update vectorial force */
2851 fix3 = _mm_add_pd(fix3,tx);
2852 fiy3 = _mm_add_pd(fiy3,ty);
2853 fiz3 = _mm_add_pd(fiz3,tz);
2855 fjx1 = _mm_add_pd(fjx1,tx);
2856 fjy1 = _mm_add_pd(fjy1,ty);
2857 fjz1 = _mm_add_pd(fjz1,tz);
2861 /**************************
2862 * CALCULATE INTERACTIONS *
2863 **************************/
2865 if (gmx_mm_any_lt(rsq32,rcutoff2))
2868 r32 = _mm_mul_pd(rsq32,rinv32);
2870 /* EWALD ELECTROSTATICS */
2872 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2873 ewrt = _mm_mul_pd(r32,ewtabscale);
2874 ewitab = _mm_cvttpd_epi32(ewrt);
2875 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2876 ewitab = _mm_slli_epi32(ewitab,2);
2877 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2878 ewtabD = _mm_setzero_pd();
2879 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2880 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2881 ewtabFn = _mm_setzero_pd();
2882 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2883 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2884 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2885 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
2886 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2888 d = _mm_sub_pd(r32,rswitch);
2889 d = _mm_max_pd(d,_mm_setzero_pd());
2890 d2 = _mm_mul_pd(d,d);
2891 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2893 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2895 /* Evaluate switch function */
2896 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2897 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv32,_mm_mul_pd(velec,dsw)) );
2898 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2902 fscal = _mm_and_pd(fscal,cutoff_mask);
2904 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2906 /* Calculate temporary vectorial force */
2907 tx = _mm_mul_pd(fscal,dx32);
2908 ty = _mm_mul_pd(fscal,dy32);
2909 tz = _mm_mul_pd(fscal,dz32);
2911 /* Update vectorial force */
2912 fix3 = _mm_add_pd(fix3,tx);
2913 fiy3 = _mm_add_pd(fiy3,ty);
2914 fiz3 = _mm_add_pd(fiz3,tz);
2916 fjx2 = _mm_add_pd(fjx2,tx);
2917 fjy2 = _mm_add_pd(fjy2,ty);
2918 fjz2 = _mm_add_pd(fjz2,tz);
2922 /**************************
2923 * CALCULATE INTERACTIONS *
2924 **************************/
2926 if (gmx_mm_any_lt(rsq33,rcutoff2))
2929 r33 = _mm_mul_pd(rsq33,rinv33);
2931 /* EWALD ELECTROSTATICS */
2933 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2934 ewrt = _mm_mul_pd(r33,ewtabscale);
2935 ewitab = _mm_cvttpd_epi32(ewrt);
2936 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2937 ewitab = _mm_slli_epi32(ewitab,2);
2938 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2939 ewtabD = _mm_setzero_pd();
2940 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2941 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2942 ewtabFn = _mm_setzero_pd();
2943 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2944 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2945 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2946 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
2947 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2949 d = _mm_sub_pd(r33,rswitch);
2950 d = _mm_max_pd(d,_mm_setzero_pd());
2951 d2 = _mm_mul_pd(d,d);
2952 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2954 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2956 /* Evaluate switch function */
2957 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2958 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv33,_mm_mul_pd(velec,dsw)) );
2959 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2963 fscal = _mm_and_pd(fscal,cutoff_mask);
2965 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2967 /* Calculate temporary vectorial force */
2968 tx = _mm_mul_pd(fscal,dx33);
2969 ty = _mm_mul_pd(fscal,dy33);
2970 tz = _mm_mul_pd(fscal,dz33);
2972 /* Update vectorial force */
2973 fix3 = _mm_add_pd(fix3,tx);
2974 fiy3 = _mm_add_pd(fiy3,ty);
2975 fiz3 = _mm_add_pd(fiz3,tz);
2977 fjx3 = _mm_add_pd(fjx3,tx);
2978 fjy3 = _mm_add_pd(fjy3,ty);
2979 fjz3 = _mm_add_pd(fjz3,tz);
2983 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2985 /* Inner loop uses 558 flops */
2988 /* End of innermost loop */
2990 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2991 f+i_coord_offset+DIM,fshift+i_shift_offset);
2993 /* Increment number of inner iterations */
2994 inneriter += j_index_end - j_index_start;
2996 /* Outer loop uses 18 flops */
2999 /* Increment number of outer iterations */
3002 /* Update outer/inner flops */
3004 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*558);