/home/alexxy/Develop/gromacs/src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSw_VdwNone_GeomW4W4_sse4_1

Bug Summary

File:	gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSw_VdwNone_GeomW4W4_sse4_1_single.c
Location:	line 164, column 5
Description:	Value stored to 'd' is never read

Annotated Source Code

1	/*
2	* This file is part of the GROMACS molecular simulation package.
3	*
4	* Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5	* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6	* and including many others, as listed in the AUTHORS file in the
7	* top-level source directory and at http://www.gromacs.org.
8	*
9	* GROMACS is free software; you can redistribute it and/or
10	* modify it under the terms of the GNU Lesser General Public License
11	* as published by the Free Software Foundation; either version 2.1
12	* of the License, or (at your option) any later version.
13	*
14	* GROMACS is distributed in the hope that it will be useful,
15	* but WITHOUT ANY WARRANTY; without even the implied warranty of
16	* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17	* Lesser General Public License for more details.
18	*
19	* You should have received a copy of the GNU Lesser General Public
20	* License along with GROMACS; if not, see
21	* http://www.gnu.org/licenses, or write to the Free Software Foundation,
22	* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23	*
24	* If you want to redistribute modifications to GROMACS, please
25	* consider that scientific software is very special. Version
26	* control is crucial - bugs must be traceable. We will be happy to
27	* consider code for inclusion in the official distribution, but
28	* derived work must not be called official GROMACS. Details are found
29	* in the README & COPYING files - if they are missing, get the
30	* official version at http://www.gromacs.org.
31	*
32	* To help us fund GROMACS development, we humbly ask that you cite
33	* the research papers on the package. Check out http://www.gromacs.org.
34	*/
35	/*
36	* Note: this file was generated by the GROMACS sse4_1_single kernel generator.
37	*/
38	#ifdef HAVE_CONFIG_H1
39	#include <config.h>
40	#endif
41
42	#include <math.h>
43
44	#include "../nb_kernel.h"
45	#include "types/simple.h"
46	#include "gromacs/math/vec.h"
47	#include "nrnb.h"
48
49	#include "gromacs/simd/math_x86_sse4_1_single.h"
50	#include "kernelutil_x86_sse4_1_single.h"
51
52	/*
53	* Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4W4_VF_sse4_1_single
54	* Electrostatics interaction: Ewald
55	* VdW interaction: None
56	* Geometry: Water4-Water4
57	* Calculate force/pot: PotentialAndForce
58	*/
59	void
60	nb_kernel_ElecEwSw_VdwNone_GeomW4W4_VF_sse4_1_single
61	(t_nblist * gmx_restrict nlist,
62	rvec * gmx_restrict xx,
63	rvec * gmx_restrict ff,
64	t_forcerec * gmx_restrict fr,
65	t_mdatoms * gmx_restrict mdatoms,
66	nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data,
67	t_nrnb * gmx_restrict nrnb)
68	{
69	/* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70	* just 0 for non-waters.
71	* Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72	* jnr indices corresponding to data put in the four positions in the SIMD register.
73	*/
74	int i_shift_offset,i_coord_offset,outeriter,inneriter;
75	int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76	int jnrA,jnrB,jnrC,jnrD;
77	int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78	int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79	int iinr,jindex,jjnr,shiftidx,*gid;
80	real rcutoff_scalar;
81	real shiftvec,fshift,x,f;
82	real fjptrA,fjptrB,fjptrC,fjptrD;
83	real scratch[4*DIM3];
84	__m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
85	int vdwioffset1;
86	__m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87	int vdwioffset2;
88	__m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89	int vdwioffset3;
90	__m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91	int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92	__m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93	int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94	__m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95	int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
96	__m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
97	__m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98	__m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99	__m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
100	__m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101	__m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102	__m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
103	__m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
104	__m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
105	__m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
106	__m128 velec,felec,velecsum,facel,crf,krf,krf2;
107	real *charge;
108	__m128i ewitab;
109	__m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
110	real *ewtab;
111	__m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
112	real rswitch_scalar,d_scalar;
113	__m128 dummy_mask,cutoff_mask;
114	__m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
115	__m128 one = _mm_set1_ps(1.0);
116	__m128 two = _mm_set1_ps(2.0);
117	x = xx[0];
118	f = ff[0];
119
120	nri = nlist->nri;
121	iinr = nlist->iinr;
122	jindex = nlist->jindex;
123	jjnr = nlist->jjnr;
124	shiftidx = nlist->shift;
125	gid = nlist->gid;
126	shiftvec = fr->shift_vec[0];
127	fshift = fr->fshift[0];
128	facel = _mm_set1_ps(fr->epsfac);
129	charge = mdatoms->chargeA;
130
131	sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
132	ewtab = fr->ic->tabq_coul_FDV0;
133	ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
134	ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
135
136	/* Setup water-specific parameters */
137	inr = nlist->iinr[0];
138	iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
139	iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
140	iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
141
142	jq1 = _mm_set1_ps(charge[inr+1]);
143	jq2 = _mm_set1_ps(charge[inr+2]);
144	jq3 = _mm_set1_ps(charge[inr+3]);
145	qq11 = _mm_mul_ps(iq1,jq1);
146	qq12 = _mm_mul_ps(iq1,jq2);
147	qq13 = _mm_mul_ps(iq1,jq3);
148	qq21 = _mm_mul_ps(iq2,jq1);
149	qq22 = _mm_mul_ps(iq2,jq2);
150	qq23 = _mm_mul_ps(iq2,jq3);
151	qq31 = _mm_mul_ps(iq3,jq1);
152	qq32 = _mm_mul_ps(iq3,jq2);
153	qq33 = _mm_mul_ps(iq3,jq3);
154
155	/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
156	rcutoff_scalar = fr->rcoulomb;
157	rcutoff = _mm_set1_ps(rcutoff_scalar);
158	rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
159
160	rswitch_scalar = fr->rcoulomb_switch;
161	rswitch = _mm_set1_ps(rswitch_scalar);
162	/* Setup switch parameters */
163	d_scalar = rcutoff_scalar-rswitch_scalar;
164	d = _mm_set1_ps(d_scalar);
	Value stored to 'd' is never read
165	swV3 = _mm_set1_ps(-10.0/(d_scalard_scalard_scalar));
166	swV4 = _mm_set1_ps( 15.0/(d_scalard_scalard_scalar*d_scalar));
167	swV5 = _mm_set1_ps( -6.0/(d_scalard_scalard_scalard_scalard_scalar));
168	swF2 = _mm_set1_ps(-30.0/(d_scalard_scalard_scalar));
169	swF3 = _mm_set1_ps( 60.0/(d_scalard_scalard_scalar*d_scalar));
170	swF4 = _mm_set1_ps(-30.0/(d_scalard_scalard_scalard_scalard_scalar));
171
172	/* Avoid stupid compiler warnings */
173	jnrA = jnrB = jnrC = jnrD = 0;
174	j_coord_offsetA = 0;
175	j_coord_offsetB = 0;
176	j_coord_offsetC = 0;
177	j_coord_offsetD = 0;
178
179	outeriter = 0;
180	inneriter = 0;
181
182	for(iidx=0;iidx<4*DIM3;iidx++)
183	{
184	scratch[iidx] = 0.0;
185	}
186
187	/* Start outer loop over neighborlists */
188	for(iidx=0; iidx<nri; iidx++)
189	{
190	/* Load shift vector for this list */
191	i_shift_offset = DIM3*shiftidx[iidx];
192
193	/* Load limits for loop over neighbors */
194	j_index_start = jindex[iidx];
195	j_index_end = jindex[iidx+1];
196
197	/* Get outer coordinate index */
198	inr = iinr[iidx];
199	i_coord_offset = DIM3*inr;
200
201	/* Load i particle coords and add shift vector */
202	gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM3,
203	&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
204
205	fix1 = _mm_setzero_ps();
206	fiy1 = _mm_setzero_ps();
207	fiz1 = _mm_setzero_ps();
208	fix2 = _mm_setzero_ps();
209	fiy2 = _mm_setzero_ps();
210	fiz2 = _mm_setzero_ps();
211	fix3 = _mm_setzero_ps();
212	fiy3 = _mm_setzero_ps();
213	fiz3 = _mm_setzero_ps();
214
215	/* Reset potential sums */
216	velecsum = _mm_setzero_ps();
217
218	/* Start inner kernel loop */
219	for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
220	{
221
222	/* Get j neighbor index, and coordinate index */
223	jnrA = jjnr[jidx];
224	jnrB = jjnr[jidx+1];
225	jnrC = jjnr[jidx+2];
226	jnrD = jjnr[jidx+3];
227	j_coord_offsetA = DIM3*jnrA;
228	j_coord_offsetB = DIM3*jnrB;
229	j_coord_offsetC = DIM3*jnrC;
230	j_coord_offsetD = DIM3*jnrD;
231
232	/* load j atom coordinates */
233	gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM3,x+j_coord_offsetB+DIM3,
234	x+j_coord_offsetC+DIM3,x+j_coord_offsetD+DIM3,
235	&jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
236
237	/* Calculate displacement vector */
238	dx11 = _mm_sub_ps(ix1,jx1);
239	dy11 = _mm_sub_ps(iy1,jy1);
240	dz11 = _mm_sub_ps(iz1,jz1);
241	dx12 = _mm_sub_ps(ix1,jx2);
242	dy12 = _mm_sub_ps(iy1,jy2);
243	dz12 = _mm_sub_ps(iz1,jz2);
244	dx13 = _mm_sub_ps(ix1,jx3);
245	dy13 = _mm_sub_ps(iy1,jy3);
246	dz13 = _mm_sub_ps(iz1,jz3);
247	dx21 = _mm_sub_ps(ix2,jx1);
248	dy21 = _mm_sub_ps(iy2,jy1);
249	dz21 = _mm_sub_ps(iz2,jz1);
250	dx22 = _mm_sub_ps(ix2,jx2);
251	dy22 = _mm_sub_ps(iy2,jy2);
252	dz22 = _mm_sub_ps(iz2,jz2);
253	dx23 = _mm_sub_ps(ix2,jx3);
254	dy23 = _mm_sub_ps(iy2,jy3);
255	dz23 = _mm_sub_ps(iz2,jz3);
256	dx31 = _mm_sub_ps(ix3,jx1);
257	dy31 = _mm_sub_ps(iy3,jy1);
258	dz31 = _mm_sub_ps(iz3,jz1);
259	dx32 = _mm_sub_ps(ix3,jx2);
260	dy32 = _mm_sub_ps(iy3,jy2);
261	dz32 = _mm_sub_ps(iz3,jz2);
262	dx33 = _mm_sub_ps(ix3,jx3);
263	dy33 = _mm_sub_ps(iy3,jy3);
264	dz33 = _mm_sub_ps(iz3,jz3);
265
266	/* Calculate squared distance and things based on it */
267	rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
268	rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
269	rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
270	rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
271	rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
272	rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
273	rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
274	rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
275	rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
276
277	rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11);
278	rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12);
279	rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13);
280	rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21);
281	rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22);
282	rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23);
283	rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31);
284	rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32);
285	rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33);
286
287	rinvsq11 = _mm_mul_ps(rinv11,rinv11);
288	rinvsq12 = _mm_mul_ps(rinv12,rinv12);
289	rinvsq13 = _mm_mul_ps(rinv13,rinv13);
290	rinvsq21 = _mm_mul_ps(rinv21,rinv21);
291	rinvsq22 = _mm_mul_ps(rinv22,rinv22);
292	rinvsq23 = _mm_mul_ps(rinv23,rinv23);
293	rinvsq31 = _mm_mul_ps(rinv31,rinv31);
294	rinvsq32 = _mm_mul_ps(rinv32,rinv32);
295	rinvsq33 = _mm_mul_ps(rinv33,rinv33);
296
297	fjx1 = _mm_setzero_ps();
298	fjy1 = _mm_setzero_ps();
299	fjz1 = _mm_setzero_ps();
300	fjx2 = _mm_setzero_ps();
301	fjy2 = _mm_setzero_ps();
302	fjz2 = _mm_setzero_ps();
303	fjx3 = _mm_setzero_ps();
304	fjy3 = _mm_setzero_ps();
305	fjz3 = _mm_setzero_ps();
306
307	/**************************
308	* CALCULATE INTERACTIONS *
309	**************************/
310
311	if (gmx_mm_any_lt(rsq11,rcutoff2))
312	{
313
314	r11 = _mm_mul_ps(rsq11,rinv11);
315
316	/* EWALD ELECTROSTATICS */
317
318	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
319	ewrt = _mm_mul_ps(r11,ewtabscale);
320	ewitab = _mm_cvttps_epi32(ewrt);
321	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
322	ewitab = _mm_slli_epi32(ewitab,2);
323	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
324	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
325	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
326	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
327	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
328	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
329	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
330	velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
331	felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
332
333	d = _mm_sub_ps(r11,rswitch);
334	d = _mm_max_ps(d,_mm_setzero_ps());
335	d2 = _mm_mul_ps(d,d);
336	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
337
338	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
339
340	/* Evaluate switch function */
341	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
342	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
343	velec = _mm_mul_ps(velec,sw);
344	cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
345
346	/* Update potential sum for this i atom from the interaction with this j atom. */
347	velec = _mm_and_ps(velec,cutoff_mask);
348	velecsum = _mm_add_ps(velecsum,velec);
349
350	fscal = felec;
351
352	fscal = _mm_and_ps(fscal,cutoff_mask);
353
354	/* Calculate temporary vectorial force */
355	tx = _mm_mul_ps(fscal,dx11);
356	ty = _mm_mul_ps(fscal,dy11);
357	tz = _mm_mul_ps(fscal,dz11);
358
359	/* Update vectorial force */
360	fix1 = _mm_add_ps(fix1,tx);
361	fiy1 = _mm_add_ps(fiy1,ty);
362	fiz1 = _mm_add_ps(fiz1,tz);
363
364	fjx1 = _mm_add_ps(fjx1,tx);
365	fjy1 = _mm_add_ps(fjy1,ty);
366	fjz1 = _mm_add_ps(fjz1,tz);
367
368	}
369
370	/**************************
371	* CALCULATE INTERACTIONS *
372	**************************/
373
374	if (gmx_mm_any_lt(rsq12,rcutoff2))
375	{
376
377	r12 = _mm_mul_ps(rsq12,rinv12);
378
379	/* EWALD ELECTROSTATICS */
380
381	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
382	ewrt = _mm_mul_ps(r12,ewtabscale);
383	ewitab = _mm_cvttps_epi32(ewrt);
384	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
385	ewitab = _mm_slli_epi32(ewitab,2);
386	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
387	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
388	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
389	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
390	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
391	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
392	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
393	velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
394	felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
395
396	d = _mm_sub_ps(r12,rswitch);
397	d = _mm_max_ps(d,_mm_setzero_ps());
398	d2 = _mm_mul_ps(d,d);
399	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
400
401	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
402
403	/* Evaluate switch function */
404	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
405	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
406	velec = _mm_mul_ps(velec,sw);
407	cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
408
409	/* Update potential sum for this i atom from the interaction with this j atom. */
410	velec = _mm_and_ps(velec,cutoff_mask);
411	velecsum = _mm_add_ps(velecsum,velec);
412
413	fscal = felec;
414
415	fscal = _mm_and_ps(fscal,cutoff_mask);
416
417	/* Calculate temporary vectorial force */
418	tx = _mm_mul_ps(fscal,dx12);
419	ty = _mm_mul_ps(fscal,dy12);
420	tz = _mm_mul_ps(fscal,dz12);
421
422	/* Update vectorial force */
423	fix1 = _mm_add_ps(fix1,tx);
424	fiy1 = _mm_add_ps(fiy1,ty);
425	fiz1 = _mm_add_ps(fiz1,tz);
426
427	fjx2 = _mm_add_ps(fjx2,tx);
428	fjy2 = _mm_add_ps(fjy2,ty);
429	fjz2 = _mm_add_ps(fjz2,tz);
430
431	}
432
433	/**************************
434	* CALCULATE INTERACTIONS *
435	**************************/
436
437	if (gmx_mm_any_lt(rsq13,rcutoff2))
438	{
439
440	r13 = _mm_mul_ps(rsq13,rinv13);
441
442	/* EWALD ELECTROSTATICS */
443
444	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
445	ewrt = _mm_mul_ps(r13,ewtabscale);
446	ewitab = _mm_cvttps_epi32(ewrt);
447	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
448	ewitab = _mm_slli_epi32(ewitab,2);
449	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
450	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
451	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
452	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
453	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
454	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
455	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
456	velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
457	felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
458
459	d = _mm_sub_ps(r13,rswitch);
460	d = _mm_max_ps(d,_mm_setzero_ps());
461	d2 = _mm_mul_ps(d,d);
462	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
463
464	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
465
466	/* Evaluate switch function */
467	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
468	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) );
469	velec = _mm_mul_ps(velec,sw);
470	cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
471
472	/* Update potential sum for this i atom from the interaction with this j atom. */
473	velec = _mm_and_ps(velec,cutoff_mask);
474	velecsum = _mm_add_ps(velecsum,velec);
475
476	fscal = felec;
477
478	fscal = _mm_and_ps(fscal,cutoff_mask);
479
480	/* Calculate temporary vectorial force */
481	tx = _mm_mul_ps(fscal,dx13);
482	ty = _mm_mul_ps(fscal,dy13);
483	tz = _mm_mul_ps(fscal,dz13);
484
485	/* Update vectorial force */
486	fix1 = _mm_add_ps(fix1,tx);
487	fiy1 = _mm_add_ps(fiy1,ty);
488	fiz1 = _mm_add_ps(fiz1,tz);
489
490	fjx3 = _mm_add_ps(fjx3,tx);
491	fjy3 = _mm_add_ps(fjy3,ty);
492	fjz3 = _mm_add_ps(fjz3,tz);
493
494	}
495
496	/**************************
497	* CALCULATE INTERACTIONS *
498	**************************/
499
500	if (gmx_mm_any_lt(rsq21,rcutoff2))
501	{
502
503	r21 = _mm_mul_ps(rsq21,rinv21);
504
505	/* EWALD ELECTROSTATICS */
506
507	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
508	ewrt = _mm_mul_ps(r21,ewtabscale);
509	ewitab = _mm_cvttps_epi32(ewrt);
510	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
511	ewitab = _mm_slli_epi32(ewitab,2);
512	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
513	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
514	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
515	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
516	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
517	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
518	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
519	velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
520	felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
521
522	d = _mm_sub_ps(r21,rswitch);
523	d = _mm_max_ps(d,_mm_setzero_ps());
524	d2 = _mm_mul_ps(d,d);
525	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
526
527	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
528
529	/* Evaluate switch function */
530	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
531	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
532	velec = _mm_mul_ps(velec,sw);
533	cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
534
535	/* Update potential sum for this i atom from the interaction with this j atom. */
536	velec = _mm_and_ps(velec,cutoff_mask);
537	velecsum = _mm_add_ps(velecsum,velec);
538
539	fscal = felec;
540
541	fscal = _mm_and_ps(fscal,cutoff_mask);
542
543	/* Calculate temporary vectorial force */
544	tx = _mm_mul_ps(fscal,dx21);
545	ty = _mm_mul_ps(fscal,dy21);
546	tz = _mm_mul_ps(fscal,dz21);
547
548	/* Update vectorial force */
549	fix2 = _mm_add_ps(fix2,tx);
550	fiy2 = _mm_add_ps(fiy2,ty);
551	fiz2 = _mm_add_ps(fiz2,tz);
552
553	fjx1 = _mm_add_ps(fjx1,tx);
554	fjy1 = _mm_add_ps(fjy1,ty);
555	fjz1 = _mm_add_ps(fjz1,tz);
556
557	}
558
559	/**************************
560	* CALCULATE INTERACTIONS *
561	**************************/
562
563	if (gmx_mm_any_lt(rsq22,rcutoff2))
564	{
565
566	r22 = _mm_mul_ps(rsq22,rinv22);
567
568	/* EWALD ELECTROSTATICS */
569
570	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
571	ewrt = _mm_mul_ps(r22,ewtabscale);
572	ewitab = _mm_cvttps_epi32(ewrt);
573	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
574	ewitab = _mm_slli_epi32(ewitab,2);
575	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
576	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
577	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
578	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
579	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
580	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
581	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
582	velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
583	felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
584
585	d = _mm_sub_ps(r22,rswitch);
586	d = _mm_max_ps(d,_mm_setzero_ps());
587	d2 = _mm_mul_ps(d,d);
588	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
589
590	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
591
592	/* Evaluate switch function */
593	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
594	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
595	velec = _mm_mul_ps(velec,sw);
596	cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
597
598	/* Update potential sum for this i atom from the interaction with this j atom. */
599	velec = _mm_and_ps(velec,cutoff_mask);
600	velecsum = _mm_add_ps(velecsum,velec);
601
602	fscal = felec;
603
604	fscal = _mm_and_ps(fscal,cutoff_mask);
605
606	/* Calculate temporary vectorial force */
607	tx = _mm_mul_ps(fscal,dx22);
608	ty = _mm_mul_ps(fscal,dy22);
609	tz = _mm_mul_ps(fscal,dz22);
610
611	/* Update vectorial force */
612	fix2 = _mm_add_ps(fix2,tx);
613	fiy2 = _mm_add_ps(fiy2,ty);
614	fiz2 = _mm_add_ps(fiz2,tz);
615
616	fjx2 = _mm_add_ps(fjx2,tx);
617	fjy2 = _mm_add_ps(fjy2,ty);
618	fjz2 = _mm_add_ps(fjz2,tz);
619
620	}
621
622	/**************************
623	* CALCULATE INTERACTIONS *
624	**************************/
625
626	if (gmx_mm_any_lt(rsq23,rcutoff2))
627	{
628
629	r23 = _mm_mul_ps(rsq23,rinv23);
630
631	/* EWALD ELECTROSTATICS */
632
633	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
634	ewrt = _mm_mul_ps(r23,ewtabscale);
635	ewitab = _mm_cvttps_epi32(ewrt);
636	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
637	ewitab = _mm_slli_epi32(ewitab,2);
638	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
639	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
640	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
641	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
642	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
643	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
644	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
645	velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
646	felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
647
648	d = _mm_sub_ps(r23,rswitch);
649	d = _mm_max_ps(d,_mm_setzero_ps());
650	d2 = _mm_mul_ps(d,d);
651	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
652
653	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
654
655	/* Evaluate switch function */
656	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
657	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) );
658	velec = _mm_mul_ps(velec,sw);
659	cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
660
661	/* Update potential sum for this i atom from the interaction with this j atom. */
662	velec = _mm_and_ps(velec,cutoff_mask);
663	velecsum = _mm_add_ps(velecsum,velec);
664
665	fscal = felec;
666
667	fscal = _mm_and_ps(fscal,cutoff_mask);
668
669	/* Calculate temporary vectorial force */
670	tx = _mm_mul_ps(fscal,dx23);
671	ty = _mm_mul_ps(fscal,dy23);
672	tz = _mm_mul_ps(fscal,dz23);
673
674	/* Update vectorial force */
675	fix2 = _mm_add_ps(fix2,tx);
676	fiy2 = _mm_add_ps(fiy2,ty);
677	fiz2 = _mm_add_ps(fiz2,tz);
678
679	fjx3 = _mm_add_ps(fjx3,tx);
680	fjy3 = _mm_add_ps(fjy3,ty);
681	fjz3 = _mm_add_ps(fjz3,tz);
682
683	}
684
685	/**************************
686	* CALCULATE INTERACTIONS *
687	**************************/
688
689	if (gmx_mm_any_lt(rsq31,rcutoff2))
690	{
691
692	r31 = _mm_mul_ps(rsq31,rinv31);
693
694	/* EWALD ELECTROSTATICS */
695
696	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
697	ewrt = _mm_mul_ps(r31,ewtabscale);
698	ewitab = _mm_cvttps_epi32(ewrt);
699	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
700	ewitab = _mm_slli_epi32(ewitab,2);
701	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
702	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
703	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
704	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
705	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
706	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
707	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
708	velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
709	felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
710
711	d = _mm_sub_ps(r31,rswitch);
712	d = _mm_max_ps(d,_mm_setzero_ps());
713	d2 = _mm_mul_ps(d,d);
714	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
715
716	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
717
718	/* Evaluate switch function */
719	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
720	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) );
721	velec = _mm_mul_ps(velec,sw);
722	cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
723
724	/* Update potential sum for this i atom from the interaction with this j atom. */
725	velec = _mm_and_ps(velec,cutoff_mask);
726	velecsum = _mm_add_ps(velecsum,velec);
727
728	fscal = felec;
729
730	fscal = _mm_and_ps(fscal,cutoff_mask);
731
732	/* Calculate temporary vectorial force */
733	tx = _mm_mul_ps(fscal,dx31);
734	ty = _mm_mul_ps(fscal,dy31);
735	tz = _mm_mul_ps(fscal,dz31);
736
737	/* Update vectorial force */
738	fix3 = _mm_add_ps(fix3,tx);
739	fiy3 = _mm_add_ps(fiy3,ty);
740	fiz3 = _mm_add_ps(fiz3,tz);
741
742	fjx1 = _mm_add_ps(fjx1,tx);
743	fjy1 = _mm_add_ps(fjy1,ty);
744	fjz1 = _mm_add_ps(fjz1,tz);
745
746	}
747
748	/**************************
749	* CALCULATE INTERACTIONS *
750	**************************/
751
752	if (gmx_mm_any_lt(rsq32,rcutoff2))
753	{
754
755	r32 = _mm_mul_ps(rsq32,rinv32);
756
757	/* EWALD ELECTROSTATICS */
758
759	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
760	ewrt = _mm_mul_ps(r32,ewtabscale);
761	ewitab = _mm_cvttps_epi32(ewrt);
762	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
763	ewitab = _mm_slli_epi32(ewitab,2);
764	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
765	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
766	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
767	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
768	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
769	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
770	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
771	velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
772	felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
773
774	d = _mm_sub_ps(r32,rswitch);
775	d = _mm_max_ps(d,_mm_setzero_ps());
776	d2 = _mm_mul_ps(d,d);
777	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
778
779	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
780
781	/* Evaluate switch function */
782	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
783	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) );
784	velec = _mm_mul_ps(velec,sw);
785	cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
786
787	/* Update potential sum for this i atom from the interaction with this j atom. */
788	velec = _mm_and_ps(velec,cutoff_mask);
789	velecsum = _mm_add_ps(velecsum,velec);
790
791	fscal = felec;
792
793	fscal = _mm_and_ps(fscal,cutoff_mask);
794
795	/* Calculate temporary vectorial force */
796	tx = _mm_mul_ps(fscal,dx32);
797	ty = _mm_mul_ps(fscal,dy32);
798	tz = _mm_mul_ps(fscal,dz32);
799
800	/* Update vectorial force */
801	fix3 = _mm_add_ps(fix3,tx);
802	fiy3 = _mm_add_ps(fiy3,ty);
803	fiz3 = _mm_add_ps(fiz3,tz);
804
805	fjx2 = _mm_add_ps(fjx2,tx);
806	fjy2 = _mm_add_ps(fjy2,ty);
807	fjz2 = _mm_add_ps(fjz2,tz);
808
809	}
810
811	/**************************
812	* CALCULATE INTERACTIONS *
813	**************************/
814
815	if (gmx_mm_any_lt(rsq33,rcutoff2))
816	{
817
818	r33 = _mm_mul_ps(rsq33,rinv33);
819
820	/* EWALD ELECTROSTATICS */
821
822	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
823	ewrt = _mm_mul_ps(r33,ewtabscale);
824	ewitab = _mm_cvttps_epi32(ewrt);
825	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
826	ewitab = _mm_slli_epi32(ewitab,2);
827	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
828	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
829	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
830	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
831	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
832	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
833	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
834	velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
835	felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
836
837	d = _mm_sub_ps(r33,rswitch);
838	d = _mm_max_ps(d,_mm_setzero_ps());
839	d2 = _mm_mul_ps(d,d);
840	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
841
842	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
843
844	/* Evaluate switch function */
845	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
846	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) );
847	velec = _mm_mul_ps(velec,sw);
848	cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
849
850	/* Update potential sum for this i atom from the interaction with this j atom. */
851	velec = _mm_and_ps(velec,cutoff_mask);
852	velecsum = _mm_add_ps(velecsum,velec);
853
854	fscal = felec;
855
856	fscal = _mm_and_ps(fscal,cutoff_mask);
857
858	/* Calculate temporary vectorial force */
859	tx = _mm_mul_ps(fscal,dx33);
860	ty = _mm_mul_ps(fscal,dy33);
861	tz = _mm_mul_ps(fscal,dz33);
862
863	/* Update vectorial force */
864	fix3 = _mm_add_ps(fix3,tx);
865	fiy3 = _mm_add_ps(fiy3,ty);
866	fiz3 = _mm_add_ps(fiz3,tz);
867
868	fjx3 = _mm_add_ps(fjx3,tx);
869	fjy3 = _mm_add_ps(fjy3,ty);
870	fjz3 = _mm_add_ps(fjz3,tz);
871
872	}
873
874	fjptrA = f+j_coord_offsetA;
875	fjptrB = f+j_coord_offsetB;
876	fjptrC = f+j_coord_offsetC;
877	fjptrD = f+j_coord_offsetD;
878
879	gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM3,fjptrB+DIM3,fjptrC+DIM3,fjptrD+DIM3,
880	fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
881
882	/* Inner loop uses 585 flops */
883	}
884
885	if(jidx<j_index_end)
886	{
887
888	/* Get j neighbor index, and coordinate index */
889	jnrlistA = jjnr[jidx];
890	jnrlistB = jjnr[jidx+1];
891	jnrlistC = jjnr[jidx+2];
892	jnrlistD = jjnr[jidx+3];
893	/* Sign of each element will be negative for non-real atoms.
894	* This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
895	* so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
896	*/
897	dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
898	jnrA = (jnrlistA>=0) ? jnrlistA : 0;
899	jnrB = (jnrlistB>=0) ? jnrlistB : 0;
900	jnrC = (jnrlistC>=0) ? jnrlistC : 0;
901	jnrD = (jnrlistD>=0) ? jnrlistD : 0;
902	j_coord_offsetA = DIM3*jnrA;
903	j_coord_offsetB = DIM3*jnrB;
904	j_coord_offsetC = DIM3*jnrC;
905	j_coord_offsetD = DIM3*jnrD;
906
907	/* load j atom coordinates */
908	gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM3,x+j_coord_offsetB+DIM3,
909	x+j_coord_offsetC+DIM3,x+j_coord_offsetD+DIM3,
910	&jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
911
912	/* Calculate displacement vector */
913	dx11 = _mm_sub_ps(ix1,jx1);
914	dy11 = _mm_sub_ps(iy1,jy1);
915	dz11 = _mm_sub_ps(iz1,jz1);
916	dx12 = _mm_sub_ps(ix1,jx2);
917	dy12 = _mm_sub_ps(iy1,jy2);
918	dz12 = _mm_sub_ps(iz1,jz2);
919	dx13 = _mm_sub_ps(ix1,jx3);
920	dy13 = _mm_sub_ps(iy1,jy3);
921	dz13 = _mm_sub_ps(iz1,jz3);
922	dx21 = _mm_sub_ps(ix2,jx1);
923	dy21 = _mm_sub_ps(iy2,jy1);
924	dz21 = _mm_sub_ps(iz2,jz1);
925	dx22 = _mm_sub_ps(ix2,jx2);
926	dy22 = _mm_sub_ps(iy2,jy2);
927	dz22 = _mm_sub_ps(iz2,jz2);
928	dx23 = _mm_sub_ps(ix2,jx3);
929	dy23 = _mm_sub_ps(iy2,jy3);
930	dz23 = _mm_sub_ps(iz2,jz3);
931	dx31 = _mm_sub_ps(ix3,jx1);
932	dy31 = _mm_sub_ps(iy3,jy1);
933	dz31 = _mm_sub_ps(iz3,jz1);
934	dx32 = _mm_sub_ps(ix3,jx2);
935	dy32 = _mm_sub_ps(iy3,jy2);
936	dz32 = _mm_sub_ps(iz3,jz2);
937	dx33 = _mm_sub_ps(ix3,jx3);
938	dy33 = _mm_sub_ps(iy3,jy3);
939	dz33 = _mm_sub_ps(iz3,jz3);
940
941	/* Calculate squared distance and things based on it */
942	rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
943	rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
944	rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
945	rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
946	rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
947	rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
948	rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
949	rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
950	rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
951
952	rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11);
953	rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12);
954	rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13);
955	rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21);
956	rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22);
957	rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23);
958	rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31);
959	rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32);
960	rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33);
961
962	rinvsq11 = _mm_mul_ps(rinv11,rinv11);
963	rinvsq12 = _mm_mul_ps(rinv12,rinv12);
964	rinvsq13 = _mm_mul_ps(rinv13,rinv13);
965	rinvsq21 = _mm_mul_ps(rinv21,rinv21);
966	rinvsq22 = _mm_mul_ps(rinv22,rinv22);
967	rinvsq23 = _mm_mul_ps(rinv23,rinv23);
968	rinvsq31 = _mm_mul_ps(rinv31,rinv31);
969	rinvsq32 = _mm_mul_ps(rinv32,rinv32);
970	rinvsq33 = _mm_mul_ps(rinv33,rinv33);
971
972	fjx1 = _mm_setzero_ps();
973	fjy1 = _mm_setzero_ps();
974	fjz1 = _mm_setzero_ps();
975	fjx2 = _mm_setzero_ps();
976	fjy2 = _mm_setzero_ps();
977	fjz2 = _mm_setzero_ps();
978	fjx3 = _mm_setzero_ps();
979	fjy3 = _mm_setzero_ps();
980	fjz3 = _mm_setzero_ps();
981
982	/**************************
983	* CALCULATE INTERACTIONS *
984	**************************/
985
986	if (gmx_mm_any_lt(rsq11,rcutoff2))
987	{
988
989	r11 = _mm_mul_ps(rsq11,rinv11);
990	r11 = _mm_andnot_ps(dummy_mask,r11);
991
992	/* EWALD ELECTROSTATICS */
993
994	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
995	ewrt = _mm_mul_ps(r11,ewtabscale);
996	ewitab = _mm_cvttps_epi32(ewrt);
997	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
998	ewitab = _mm_slli_epi32(ewitab,2);
999	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
1000	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
1001	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
1002	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
1003	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
1004	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1005	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1006	velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
1007	felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1008
1009	d = _mm_sub_ps(r11,rswitch);
1010	d = _mm_max_ps(d,_mm_setzero_ps());
1011	d2 = _mm_mul_ps(d,d);
1012	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1013
1014	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1015
1016	/* Evaluate switch function */
1017	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
1018	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
1019	velec = _mm_mul_ps(velec,sw);
1020	cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1021
1022	/* Update potential sum for this i atom from the interaction with this j atom. */
1023	velec = _mm_and_ps(velec,cutoff_mask);
1024	velec = _mm_andnot_ps(dummy_mask,velec);
1025	velecsum = _mm_add_ps(velecsum,velec);
1026
1027	fscal = felec;
1028
1029	fscal = _mm_and_ps(fscal,cutoff_mask);
1030
1031	fscal = _mm_andnot_ps(dummy_mask,fscal);
1032
1033	/* Calculate temporary vectorial force */
1034	tx = _mm_mul_ps(fscal,dx11);
1035	ty = _mm_mul_ps(fscal,dy11);
1036	tz = _mm_mul_ps(fscal,dz11);
1037
1038	/* Update vectorial force */
1039	fix1 = _mm_add_ps(fix1,tx);
1040	fiy1 = _mm_add_ps(fiy1,ty);
1041	fiz1 = _mm_add_ps(fiz1,tz);
1042
1043	fjx1 = _mm_add_ps(fjx1,tx);
1044	fjy1 = _mm_add_ps(fjy1,ty);
1045	fjz1 = _mm_add_ps(fjz1,tz);
1046
1047	}
1048
1049	/**************************
1050	* CALCULATE INTERACTIONS *
1051	**************************/
1052
1053	if (gmx_mm_any_lt(rsq12,rcutoff2))
1054	{
1055
1056	r12 = _mm_mul_ps(rsq12,rinv12);
1057	r12 = _mm_andnot_ps(dummy_mask,r12);
1058
1059	/* EWALD ELECTROSTATICS */
1060
1061	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1062	ewrt = _mm_mul_ps(r12,ewtabscale);
1063	ewitab = _mm_cvttps_epi32(ewrt);
1064	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
1065	ewitab = _mm_slli_epi32(ewitab,2);
1066	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
1067	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
1068	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
1069	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
1070	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
1071	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1072	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1073	velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
1074	felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1075
1076	d = _mm_sub_ps(r12,rswitch);
1077	d = _mm_max_ps(d,_mm_setzero_ps());
1078	d2 = _mm_mul_ps(d,d);
1079	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1080
1081	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1082
1083	/* Evaluate switch function */
1084	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
1085	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
1086	velec = _mm_mul_ps(velec,sw);
1087	cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1088
1089	/* Update potential sum for this i atom from the interaction with this j atom. */
1090	velec = _mm_and_ps(velec,cutoff_mask);
1091	velec = _mm_andnot_ps(dummy_mask,velec);
1092	velecsum = _mm_add_ps(velecsum,velec);
1093
1094	fscal = felec;
1095
1096	fscal = _mm_and_ps(fscal,cutoff_mask);
1097
1098	fscal = _mm_andnot_ps(dummy_mask,fscal);
1099
1100	/* Calculate temporary vectorial force */
1101	tx = _mm_mul_ps(fscal,dx12);
1102	ty = _mm_mul_ps(fscal,dy12);
1103	tz = _mm_mul_ps(fscal,dz12);
1104
1105	/* Update vectorial force */
1106	fix1 = _mm_add_ps(fix1,tx);
1107	fiy1 = _mm_add_ps(fiy1,ty);
1108	fiz1 = _mm_add_ps(fiz1,tz);
1109
1110	fjx2 = _mm_add_ps(fjx2,tx);
1111	fjy2 = _mm_add_ps(fjy2,ty);
1112	fjz2 = _mm_add_ps(fjz2,tz);
1113
1114	}
1115
1116	/**************************
1117	* CALCULATE INTERACTIONS *
1118	**************************/
1119
1120	if (gmx_mm_any_lt(rsq13,rcutoff2))
1121	{
1122
1123	r13 = _mm_mul_ps(rsq13,rinv13);
1124	r13 = _mm_andnot_ps(dummy_mask,r13);
1125
1126	/* EWALD ELECTROSTATICS */
1127
1128	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1129	ewrt = _mm_mul_ps(r13,ewtabscale);
1130	ewitab = _mm_cvttps_epi32(ewrt);
1131	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
1132	ewitab = _mm_slli_epi32(ewitab,2);
1133	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
1134	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
1135	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
1136	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
1137	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
1138	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1139	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1140	velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
1141	felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1142
1143	d = _mm_sub_ps(r13,rswitch);
1144	d = _mm_max_ps(d,_mm_setzero_ps());
1145	d2 = _mm_mul_ps(d,d);
1146	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1147
1148	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1149
1150	/* Evaluate switch function */
1151	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
1152	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) );
1153	velec = _mm_mul_ps(velec,sw);
1154	cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1155
1156	/* Update potential sum for this i atom from the interaction with this j atom. */
1157	velec = _mm_and_ps(velec,cutoff_mask);
1158	velec = _mm_andnot_ps(dummy_mask,velec);
1159	velecsum = _mm_add_ps(velecsum,velec);
1160
1161	fscal = felec;
1162
1163	fscal = _mm_and_ps(fscal,cutoff_mask);
1164
1165	fscal = _mm_andnot_ps(dummy_mask,fscal);
1166
1167	/* Calculate temporary vectorial force */
1168	tx = _mm_mul_ps(fscal,dx13);
1169	ty = _mm_mul_ps(fscal,dy13);
1170	tz = _mm_mul_ps(fscal,dz13);
1171
1172	/* Update vectorial force */
1173	fix1 = _mm_add_ps(fix1,tx);
1174	fiy1 = _mm_add_ps(fiy1,ty);
1175	fiz1 = _mm_add_ps(fiz1,tz);
1176
1177	fjx3 = _mm_add_ps(fjx3,tx);
1178	fjy3 = _mm_add_ps(fjy3,ty);
1179	fjz3 = _mm_add_ps(fjz3,tz);
1180
1181	}
1182
1183	/**************************
1184	* CALCULATE INTERACTIONS *
1185	**************************/
1186
1187	if (gmx_mm_any_lt(rsq21,rcutoff2))
1188	{
1189
1190	r21 = _mm_mul_ps(rsq21,rinv21);
1191	r21 = _mm_andnot_ps(dummy_mask,r21);
1192
1193	/* EWALD ELECTROSTATICS */
1194
1195	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1196	ewrt = _mm_mul_ps(r21,ewtabscale);
1197	ewitab = _mm_cvttps_epi32(ewrt);
1198	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
1199	ewitab = _mm_slli_epi32(ewitab,2);
1200	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
1201	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
1202	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
1203	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
1204	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
1205	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1206	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1207	velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
1208	felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1209
1210	d = _mm_sub_ps(r21,rswitch);
1211	d = _mm_max_ps(d,_mm_setzero_ps());
1212	d2 = _mm_mul_ps(d,d);
1213	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1214
1215	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1216
1217	/* Evaluate switch function */
1218	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
1219	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
1220	velec = _mm_mul_ps(velec,sw);
1221	cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1222
1223	/* Update potential sum for this i atom from the interaction with this j atom. */
1224	velec = _mm_and_ps(velec,cutoff_mask);
1225	velec = _mm_andnot_ps(dummy_mask,velec);
1226	velecsum = _mm_add_ps(velecsum,velec);
1227
1228	fscal = felec;
1229
1230	fscal = _mm_and_ps(fscal,cutoff_mask);
1231
1232	fscal = _mm_andnot_ps(dummy_mask,fscal);
1233
1234	/* Calculate temporary vectorial force */
1235	tx = _mm_mul_ps(fscal,dx21);
1236	ty = _mm_mul_ps(fscal,dy21);
1237	tz = _mm_mul_ps(fscal,dz21);
1238
1239	/* Update vectorial force */
1240	fix2 = _mm_add_ps(fix2,tx);
1241	fiy2 = _mm_add_ps(fiy2,ty);
1242	fiz2 = _mm_add_ps(fiz2,tz);
1243
1244	fjx1 = _mm_add_ps(fjx1,tx);
1245	fjy1 = _mm_add_ps(fjy1,ty);
1246	fjz1 = _mm_add_ps(fjz1,tz);
1247
1248	}
1249
1250	/**************************
1251	* CALCULATE INTERACTIONS *
1252	**************************/
1253
1254	if (gmx_mm_any_lt(rsq22,rcutoff2))
1255	{
1256
1257	r22 = _mm_mul_ps(rsq22,rinv22);
1258	r22 = _mm_andnot_ps(dummy_mask,r22);
1259
1260	/* EWALD ELECTROSTATICS */
1261
1262	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1263	ewrt = _mm_mul_ps(r22,ewtabscale);
1264	ewitab = _mm_cvttps_epi32(ewrt);
1265	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
1266	ewitab = _mm_slli_epi32(ewitab,2);
1267	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
1268	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
1269	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
1270	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
1271	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
1272	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1273	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1274	velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
1275	felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1276
1277	d = _mm_sub_ps(r22,rswitch);
1278	d = _mm_max_ps(d,_mm_setzero_ps());
1279	d2 = _mm_mul_ps(d,d);
1280	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1281
1282	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1283
1284	/* Evaluate switch function */
1285	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
1286	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
1287	velec = _mm_mul_ps(velec,sw);
1288	cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1289
1290	/* Update potential sum for this i atom from the interaction with this j atom. */
1291	velec = _mm_and_ps(velec,cutoff_mask);
1292	velec = _mm_andnot_ps(dummy_mask,velec);
1293	velecsum = _mm_add_ps(velecsum,velec);
1294
1295	fscal = felec;
1296
1297	fscal = _mm_and_ps(fscal,cutoff_mask);
1298
1299	fscal = _mm_andnot_ps(dummy_mask,fscal);
1300
1301	/* Calculate temporary vectorial force */
1302	tx = _mm_mul_ps(fscal,dx22);
1303	ty = _mm_mul_ps(fscal,dy22);
1304	tz = _mm_mul_ps(fscal,dz22);
1305
1306	/* Update vectorial force */
1307	fix2 = _mm_add_ps(fix2,tx);
1308	fiy2 = _mm_add_ps(fiy2,ty);
1309	fiz2 = _mm_add_ps(fiz2,tz);
1310
1311	fjx2 = _mm_add_ps(fjx2,tx);
1312	fjy2 = _mm_add_ps(fjy2,ty);
1313	fjz2 = _mm_add_ps(fjz2,tz);
1314
1315	}
1316
1317	/**************************
1318	* CALCULATE INTERACTIONS *
1319	**************************/
1320
1321	if (gmx_mm_any_lt(rsq23,rcutoff2))
1322	{
1323
1324	r23 = _mm_mul_ps(rsq23,rinv23);
1325	r23 = _mm_andnot_ps(dummy_mask,r23);
1326
1327	/* EWALD ELECTROSTATICS */
1328
1329	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1330	ewrt = _mm_mul_ps(r23,ewtabscale);
1331	ewitab = _mm_cvttps_epi32(ewrt);
1332	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
1333	ewitab = _mm_slli_epi32(ewitab,2);
1334	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
1335	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
1336	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
1337	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
1338	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
1339	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1340	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1341	velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
1342	felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1343
1344	d = _mm_sub_ps(r23,rswitch);
1345	d = _mm_max_ps(d,_mm_setzero_ps());
1346	d2 = _mm_mul_ps(d,d);
1347	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1348
1349	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1350
1351	/* Evaluate switch function */
1352	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
1353	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) );
1354	velec = _mm_mul_ps(velec,sw);
1355	cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1356
1357	/* Update potential sum for this i atom from the interaction with this j atom. */
1358	velec = _mm_and_ps(velec,cutoff_mask);
1359	velec = _mm_andnot_ps(dummy_mask,velec);
1360	velecsum = _mm_add_ps(velecsum,velec);
1361
1362	fscal = felec;
1363
1364	fscal = _mm_and_ps(fscal,cutoff_mask);
1365
1366	fscal = _mm_andnot_ps(dummy_mask,fscal);
1367
1368	/* Calculate temporary vectorial force */
1369	tx = _mm_mul_ps(fscal,dx23);
1370	ty = _mm_mul_ps(fscal,dy23);
1371	tz = _mm_mul_ps(fscal,dz23);
1372
1373	/* Update vectorial force */
1374	fix2 = _mm_add_ps(fix2,tx);
1375	fiy2 = _mm_add_ps(fiy2,ty);
1376	fiz2 = _mm_add_ps(fiz2,tz);
1377
1378	fjx3 = _mm_add_ps(fjx3,tx);
1379	fjy3 = _mm_add_ps(fjy3,ty);
1380	fjz3 = _mm_add_ps(fjz3,tz);
1381
1382	}
1383
1384	/**************************
1385	* CALCULATE INTERACTIONS *
1386	**************************/
1387
1388	if (gmx_mm_any_lt(rsq31,rcutoff2))
1389	{
1390
1391	r31 = _mm_mul_ps(rsq31,rinv31);
1392	r31 = _mm_andnot_ps(dummy_mask,r31);
1393
1394	/* EWALD ELECTROSTATICS */
1395
1396	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1397	ewrt = _mm_mul_ps(r31,ewtabscale);
1398	ewitab = _mm_cvttps_epi32(ewrt);
1399	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
1400	ewitab = _mm_slli_epi32(ewitab,2);
1401	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
1402	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
1403	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
1404	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
1405	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
1406	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1407	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1408	velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
1409	felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1410
1411	d = _mm_sub_ps(r31,rswitch);
1412	d = _mm_max_ps(d,_mm_setzero_ps());
1413	d2 = _mm_mul_ps(d,d);
1414	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1415
1416	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1417
1418	/* Evaluate switch function */
1419	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
1420	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) );
1421	velec = _mm_mul_ps(velec,sw);
1422	cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1423
1424	/* Update potential sum for this i atom from the interaction with this j atom. */
1425	velec = _mm_and_ps(velec,cutoff_mask);
1426	velec = _mm_andnot_ps(dummy_mask,velec);
1427	velecsum = _mm_add_ps(velecsum,velec);
1428
1429	fscal = felec;
1430
1431	fscal = _mm_and_ps(fscal,cutoff_mask);
1432
1433	fscal = _mm_andnot_ps(dummy_mask,fscal);
1434
1435	/* Calculate temporary vectorial force */
1436	tx = _mm_mul_ps(fscal,dx31);
1437	ty = _mm_mul_ps(fscal,dy31);
1438	tz = _mm_mul_ps(fscal,dz31);
1439
1440	/* Update vectorial force */
1441	fix3 = _mm_add_ps(fix3,tx);
1442	fiy3 = _mm_add_ps(fiy3,ty);
1443	fiz3 = _mm_add_ps(fiz3,tz);
1444
1445	fjx1 = _mm_add_ps(fjx1,tx);
1446	fjy1 = _mm_add_ps(fjy1,ty);
1447	fjz1 = _mm_add_ps(fjz1,tz);
1448
1449	}
1450
1451	/**************************
1452	* CALCULATE INTERACTIONS *
1453	**************************/
1454
1455	if (gmx_mm_any_lt(rsq32,rcutoff2))
1456	{
1457
1458	r32 = _mm_mul_ps(rsq32,rinv32);
1459	r32 = _mm_andnot_ps(dummy_mask,r32);
1460
1461	/* EWALD ELECTROSTATICS */
1462
1463	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1464	ewrt = _mm_mul_ps(r32,ewtabscale);
1465	ewitab = _mm_cvttps_epi32(ewrt);
1466	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
1467	ewitab = _mm_slli_epi32(ewitab,2);
1468	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
1469	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
1470	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
1471	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
1472	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
1473	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1474	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1475	velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
1476	felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1477
1478	d = _mm_sub_ps(r32,rswitch);
1479	d = _mm_max_ps(d,_mm_setzero_ps());
1480	d2 = _mm_mul_ps(d,d);
1481	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1482
1483	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1484
1485	/* Evaluate switch function */
1486	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
1487	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) );
1488	velec = _mm_mul_ps(velec,sw);
1489	cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1490
1491	/* Update potential sum for this i atom from the interaction with this j atom. */
1492	velec = _mm_and_ps(velec,cutoff_mask);
1493	velec = _mm_andnot_ps(dummy_mask,velec);
1494	velecsum = _mm_add_ps(velecsum,velec);
1495
1496	fscal = felec;
1497
1498	fscal = _mm_and_ps(fscal,cutoff_mask);
1499
1500	fscal = _mm_andnot_ps(dummy_mask,fscal);
1501
1502	/* Calculate temporary vectorial force */
1503	tx = _mm_mul_ps(fscal,dx32);
1504	ty = _mm_mul_ps(fscal,dy32);
1505	tz = _mm_mul_ps(fscal,dz32);
1506
1507	/* Update vectorial force */
1508	fix3 = _mm_add_ps(fix3,tx);
1509	fiy3 = _mm_add_ps(fiy3,ty);
1510	fiz3 = _mm_add_ps(fiz3,tz);
1511
1512	fjx2 = _mm_add_ps(fjx2,tx);
1513	fjy2 = _mm_add_ps(fjy2,ty);
1514	fjz2 = _mm_add_ps(fjz2,tz);
1515
1516	}
1517
1518	/**************************
1519	* CALCULATE INTERACTIONS *
1520	**************************/
1521
1522	if (gmx_mm_any_lt(rsq33,rcutoff2))
1523	{
1524
1525	r33 = _mm_mul_ps(rsq33,rinv33);
1526	r33 = _mm_andnot_ps(dummy_mask,r33);
1527
1528	/* EWALD ELECTROSTATICS */
1529
1530	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1531	ewrt = _mm_mul_ps(r33,ewtabscale);
1532	ewitab = _mm_cvttps_epi32(ewrt);
1533	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
1534	ewitab = _mm_slli_epi32(ewitab,2);
1535	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
1536	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
1537	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
1538	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
1539	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
1540	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1541	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1542	velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
1543	felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1544
1545	d = _mm_sub_ps(r33,rswitch);
1546	d = _mm_max_ps(d,_mm_setzero_ps());
1547	d2 = _mm_mul_ps(d,d);
1548	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1549
1550	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1551
1552	/* Evaluate switch function */
1553	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
1554	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) );
1555	velec = _mm_mul_ps(velec,sw);
1556	cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1557
1558	/* Update potential sum for this i atom from the interaction with this j atom. */
1559	velec = _mm_and_ps(velec,cutoff_mask);
1560	velec = _mm_andnot_ps(dummy_mask,velec);
1561	velecsum = _mm_add_ps(velecsum,velec);
1562
1563	fscal = felec;
1564
1565	fscal = _mm_and_ps(fscal,cutoff_mask);
1566
1567	fscal = _mm_andnot_ps(dummy_mask,fscal);
1568
1569	/* Calculate temporary vectorial force */
1570	tx = _mm_mul_ps(fscal,dx33);
1571	ty = _mm_mul_ps(fscal,dy33);
1572	tz = _mm_mul_ps(fscal,dz33);
1573
1574	/* Update vectorial force */
1575	fix3 = _mm_add_ps(fix3,tx);
1576	fiy3 = _mm_add_ps(fiy3,ty);
1577	fiz3 = _mm_add_ps(fiz3,tz);
1578
1579	fjx3 = _mm_add_ps(fjx3,tx);
1580	fjy3 = _mm_add_ps(fjy3,ty);
1581	fjz3 = _mm_add_ps(fjz3,tz);
1582
1583	}
1584
1585	fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1586	fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1587	fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1588	fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1589
1590	gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM3,fjptrB+DIM3,fjptrC+DIM3,fjptrD+DIM3,
1591	fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1592
1593	/* Inner loop uses 594 flops */
1594	}
1595
1596	/* End of innermost loop */
1597
1598	gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1599	f+i_coord_offset+DIM3,fshift+i_shift_offset);
1600
1601	ggid = gid[iidx];
1602	/* Update potential energies */
1603	gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1604
1605	/* Increment number of inner iterations */
1606	inneriter += j_index_end - j_index_start;
1607
1608	/* Outer loop uses 19 flops */
1609	}
1610
1611	/* Increment number of outer iterations */
1612	outeriter += nri;
1613
1614	/* Update outer/inner flops */
1615
1616	inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter19 + inneriter594)(nrnb)->n[eNR_NBKERNEL_ELEC_W4W4_VF] += outeriter19 + inneriter 594;
1617	}
1618	/*
1619	* Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4W4_F_sse4_1_single
1620	* Electrostatics interaction: Ewald
1621	* VdW interaction: None
1622	* Geometry: Water4-Water4
1623	* Calculate force/pot: Force
1624	*/
1625	void
1626	nb_kernel_ElecEwSw_VdwNone_GeomW4W4_F_sse4_1_single
1627	(t_nblist * gmx_restrict nlist,
1628	rvec * gmx_restrict xx,
1629	rvec * gmx_restrict ff,
1630	t_forcerec * gmx_restrict fr,
1631	t_mdatoms * gmx_restrict mdatoms,
1632	nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data,
1633	t_nrnb * gmx_restrict nrnb)
1634	{
1635	/* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1636	* just 0 for non-waters.
1637	* Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1638	* jnr indices corresponding to data put in the four positions in the SIMD register.
1639	*/
1640	int i_shift_offset,i_coord_offset,outeriter,inneriter;
1641	int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1642	int jnrA,jnrB,jnrC,jnrD;
1643	int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1644	int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1645	int iinr,jindex,jjnr,shiftidx,*gid;
1646	real rcutoff_scalar;
1647	real shiftvec,fshift,x,f;
1648	real fjptrA,fjptrB,fjptrC,fjptrD;
1649	real scratch[4*DIM3];
1650	__m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1651	int vdwioffset1;
1652	__m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1653	int vdwioffset2;
1654	__m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1655	int vdwioffset3;
1656	__m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1657	int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1658	__m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1659	int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1660	__m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1661	int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1662	__m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1663	__m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1664	__m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1665	__m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1666	__m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1667	__m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1668	__m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1669	__m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1670	__m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1671	__m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1672	__m128 velec,felec,velecsum,facel,crf,krf,krf2;
1673	real *charge;
1674	__m128i ewitab;
1675	__m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1676	real *ewtab;
1677	__m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1678	real rswitch_scalar,d_scalar;
1679	__m128 dummy_mask,cutoff_mask;
1680	__m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1681	__m128 one = _mm_set1_ps(1.0);
1682	__m128 two = _mm_set1_ps(2.0);
1683	x = xx[0];
1684	f = ff[0];
1685
1686	nri = nlist->nri;
1687	iinr = nlist->iinr;
1688	jindex = nlist->jindex;
1689	jjnr = nlist->jjnr;
1690	shiftidx = nlist->shift;
1691	gid = nlist->gid;
1692	shiftvec = fr->shift_vec[0];
1693	fshift = fr->fshift[0];
1694	facel = _mm_set1_ps(fr->epsfac);
1695	charge = mdatoms->chargeA;
1696
1697	sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1698	ewtab = fr->ic->tabq_coul_FDV0;
1699	ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1700	ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1701
1702	/* Setup water-specific parameters */
1703	inr = nlist->iinr[0];
1704	iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1705	iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1706	iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1707
1708	jq1 = _mm_set1_ps(charge[inr+1]);
1709	jq2 = _mm_set1_ps(charge[inr+2]);
1710	jq3 = _mm_set1_ps(charge[inr+3]);
1711	qq11 = _mm_mul_ps(iq1,jq1);
1712	qq12 = _mm_mul_ps(iq1,jq2);
1713	qq13 = _mm_mul_ps(iq1,jq3);
1714	qq21 = _mm_mul_ps(iq2,jq1);
1715	qq22 = _mm_mul_ps(iq2,jq2);
1716	qq23 = _mm_mul_ps(iq2,jq3);
1717	qq31 = _mm_mul_ps(iq3,jq1);
1718	qq32 = _mm_mul_ps(iq3,jq2);
1719	qq33 = _mm_mul_ps(iq3,jq3);
1720
1721	/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1722	rcutoff_scalar = fr->rcoulomb;
1723	rcutoff = _mm_set1_ps(rcutoff_scalar);
1724	rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1725
1726	rswitch_scalar = fr->rcoulomb_switch;
1727	rswitch = _mm_set1_ps(rswitch_scalar);
1728	/* Setup switch parameters */
1729	d_scalar = rcutoff_scalar-rswitch_scalar;
1730	d = _mm_set1_ps(d_scalar);
1731	swV3 = _mm_set1_ps(-10.0/(d_scalard_scalard_scalar));
1732	swV4 = _mm_set1_ps( 15.0/(d_scalard_scalard_scalar*d_scalar));
1733	swV5 = _mm_set1_ps( -6.0/(d_scalard_scalard_scalard_scalard_scalar));
1734	swF2 = _mm_set1_ps(-30.0/(d_scalard_scalard_scalar));
1735	swF3 = _mm_set1_ps( 60.0/(d_scalard_scalard_scalar*d_scalar));
1736	swF4 = _mm_set1_ps(-30.0/(d_scalard_scalard_scalard_scalard_scalar));
1737
1738	/* Avoid stupid compiler warnings */
1739	jnrA = jnrB = jnrC = jnrD = 0;
1740	j_coord_offsetA = 0;
1741	j_coord_offsetB = 0;
1742	j_coord_offsetC = 0;
1743	j_coord_offsetD = 0;
1744
1745	outeriter = 0;
1746	inneriter = 0;
1747
1748	for(iidx=0;iidx<4*DIM3;iidx++)
1749	{
1750	scratch[iidx] = 0.0;
1751	}
1752
1753	/* Start outer loop over neighborlists */
1754	for(iidx=0; iidx<nri; iidx++)
1755	{
1756	/* Load shift vector for this list */
1757	i_shift_offset = DIM3*shiftidx[iidx];
1758
1759	/* Load limits for loop over neighbors */
1760	j_index_start = jindex[iidx];
1761	j_index_end = jindex[iidx+1];
1762
1763	/* Get outer coordinate index */
1764	inr = iinr[iidx];
1765	i_coord_offset = DIM3*inr;
1766
1767	/* Load i particle coords and add shift vector */
1768	gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM3,
1769	&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1770
1771	fix1 = _mm_setzero_ps();
1772	fiy1 = _mm_setzero_ps();
1773	fiz1 = _mm_setzero_ps();
1774	fix2 = _mm_setzero_ps();
1775	fiy2 = _mm_setzero_ps();
1776	fiz2 = _mm_setzero_ps();
1777	fix3 = _mm_setzero_ps();
1778	fiy3 = _mm_setzero_ps();
1779	fiz3 = _mm_setzero_ps();
1780
1781	/* Start inner kernel loop */
1782	for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1783	{
1784
1785	/* Get j neighbor index, and coordinate index */
1786	jnrA = jjnr[jidx];
1787	jnrB = jjnr[jidx+1];
1788	jnrC = jjnr[jidx+2];
1789	jnrD = jjnr[jidx+3];
1790	j_coord_offsetA = DIM3*jnrA;
1791	j_coord_offsetB = DIM3*jnrB;
1792	j_coord_offsetC = DIM3*jnrC;
1793	j_coord_offsetD = DIM3*jnrD;
1794
1795	/* load j atom coordinates */
1796	gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM3,x+j_coord_offsetB+DIM3,
1797	x+j_coord_offsetC+DIM3,x+j_coord_offsetD+DIM3,
1798	&jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1799
1800	/* Calculate displacement vector */
1801	dx11 = _mm_sub_ps(ix1,jx1);
1802	dy11 = _mm_sub_ps(iy1,jy1);
1803	dz11 = _mm_sub_ps(iz1,jz1);
1804	dx12 = _mm_sub_ps(ix1,jx2);
1805	dy12 = _mm_sub_ps(iy1,jy2);
1806	dz12 = _mm_sub_ps(iz1,jz2);
1807	dx13 = _mm_sub_ps(ix1,jx3);
1808	dy13 = _mm_sub_ps(iy1,jy3);
1809	dz13 = _mm_sub_ps(iz1,jz3);
1810	dx21 = _mm_sub_ps(ix2,jx1);
1811	dy21 = _mm_sub_ps(iy2,jy1);
1812	dz21 = _mm_sub_ps(iz2,jz1);
1813	dx22 = _mm_sub_ps(ix2,jx2);
1814	dy22 = _mm_sub_ps(iy2,jy2);
1815	dz22 = _mm_sub_ps(iz2,jz2);
1816	dx23 = _mm_sub_ps(ix2,jx3);
1817	dy23 = _mm_sub_ps(iy2,jy3);
1818	dz23 = _mm_sub_ps(iz2,jz3);
1819	dx31 = _mm_sub_ps(ix3,jx1);
1820	dy31 = _mm_sub_ps(iy3,jy1);
1821	dz31 = _mm_sub_ps(iz3,jz1);
1822	dx32 = _mm_sub_ps(ix3,jx2);
1823	dy32 = _mm_sub_ps(iy3,jy2);
1824	dz32 = _mm_sub_ps(iz3,jz2);
1825	dx33 = _mm_sub_ps(ix3,jx3);
1826	dy33 = _mm_sub_ps(iy3,jy3);
1827	dz33 = _mm_sub_ps(iz3,jz3);
1828
1829	/* Calculate squared distance and things based on it */
1830	rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1831	rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1832	rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1833	rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1834	rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1835	rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1836	rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1837	rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1838	rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1839
1840	rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11);
1841	rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12);
1842	rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13);
1843	rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21);
1844	rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22);
1845	rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23);
1846	rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31);
1847	rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32);
1848	rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33);
1849
1850	rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1851	rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1852	rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1853	rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1854	rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1855	rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1856	rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1857	rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1858	rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1859
1860	fjx1 = _mm_setzero_ps();
1861	fjy1 = _mm_setzero_ps();
1862	fjz1 = _mm_setzero_ps();
1863	fjx2 = _mm_setzero_ps();
1864	fjy2 = _mm_setzero_ps();
1865	fjz2 = _mm_setzero_ps();
1866	fjx3 = _mm_setzero_ps();
1867	fjy3 = _mm_setzero_ps();
1868	fjz3 = _mm_setzero_ps();
1869
1870	/**************************
1871	* CALCULATE INTERACTIONS *
1872	**************************/
1873
1874	if (gmx_mm_any_lt(rsq11,rcutoff2))
1875	{
1876
1877	r11 = _mm_mul_ps(rsq11,rinv11);
1878
1879	/* EWALD ELECTROSTATICS */
1880
1881	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1882	ewrt = _mm_mul_ps(r11,ewtabscale);
1883	ewitab = _mm_cvttps_epi32(ewrt);
1884	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
1885	ewitab = _mm_slli_epi32(ewitab,2);
1886	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
1887	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
1888	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
1889	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
1890	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
1891	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1892	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1893	velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
1894	felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1895
1896	d = _mm_sub_ps(r11,rswitch);
1897	d = _mm_max_ps(d,_mm_setzero_ps());
1898	d2 = _mm_mul_ps(d,d);
1899	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1900
1901	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1902
1903	/* Evaluate switch function */
1904	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
1905	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
1906	cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1907
1908	fscal = felec;
1909
1910	fscal = _mm_and_ps(fscal,cutoff_mask);
1911
1912	/* Calculate temporary vectorial force */
1913	tx = _mm_mul_ps(fscal,dx11);
1914	ty = _mm_mul_ps(fscal,dy11);
1915	tz = _mm_mul_ps(fscal,dz11);
1916
1917	/* Update vectorial force */
1918	fix1 = _mm_add_ps(fix1,tx);
1919	fiy1 = _mm_add_ps(fiy1,ty);
1920	fiz1 = _mm_add_ps(fiz1,tz);
1921
1922	fjx1 = _mm_add_ps(fjx1,tx);
1923	fjy1 = _mm_add_ps(fjy1,ty);
1924	fjz1 = _mm_add_ps(fjz1,tz);
1925
1926	}
1927
1928	/**************************
1929	* CALCULATE INTERACTIONS *
1930	**************************/
1931
1932	if (gmx_mm_any_lt(rsq12,rcutoff2))
1933	{
1934
1935	r12 = _mm_mul_ps(rsq12,rinv12);
1936
1937	/* EWALD ELECTROSTATICS */
1938
1939	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1940	ewrt = _mm_mul_ps(r12,ewtabscale);
1941	ewitab = _mm_cvttps_epi32(ewrt);
1942	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
1943	ewitab = _mm_slli_epi32(ewitab,2);
1944	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
1945	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
1946	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
1947	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
1948	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
1949	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1950	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1951	velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
1952	felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1953
1954	d = _mm_sub_ps(r12,rswitch);
1955	d = _mm_max_ps(d,_mm_setzero_ps());
1956	d2 = _mm_mul_ps(d,d);
1957	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1958
1959	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1960
1961	/* Evaluate switch function */
1962	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
1963	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
1964	cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1965
1966	fscal = felec;
1967
1968	fscal = _mm_and_ps(fscal,cutoff_mask);
1969
1970	/* Calculate temporary vectorial force */
1971	tx = _mm_mul_ps(fscal,dx12);
1972	ty = _mm_mul_ps(fscal,dy12);
1973	tz = _mm_mul_ps(fscal,dz12);
1974
1975	/* Update vectorial force */
1976	fix1 = _mm_add_ps(fix1,tx);
1977	fiy1 = _mm_add_ps(fiy1,ty);
1978	fiz1 = _mm_add_ps(fiz1,tz);
1979
1980	fjx2 = _mm_add_ps(fjx2,tx);
1981	fjy2 = _mm_add_ps(fjy2,ty);
1982	fjz2 = _mm_add_ps(fjz2,tz);
1983
1984	}
1985
1986	/**************************
1987	* CALCULATE INTERACTIONS *
1988	**************************/
1989
1990	if (gmx_mm_any_lt(rsq13,rcutoff2))
1991	{
1992
1993	r13 = _mm_mul_ps(rsq13,rinv13);
1994
1995	/* EWALD ELECTROSTATICS */
1996
1997	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1998	ewrt = _mm_mul_ps(r13,ewtabscale);
1999	ewitab = _mm_cvttps_epi32(ewrt);
2000	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2001	ewitab = _mm_slli_epi32(ewitab,2);
2002	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2003	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2004	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2005	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2006	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2007	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2008	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2009	velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
2010	felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
2011
2012	d = _mm_sub_ps(r13,rswitch);
2013	d = _mm_max_ps(d,_mm_setzero_ps());
2014	d2 = _mm_mul_ps(d,d);
2015	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2016
2017	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2018
2019	/* Evaluate switch function */
2020	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2021	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) );
2022	cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2023
2024	fscal = felec;
2025
2026	fscal = _mm_and_ps(fscal,cutoff_mask);
2027
2028	/* Calculate temporary vectorial force */
2029	tx = _mm_mul_ps(fscal,dx13);
2030	ty = _mm_mul_ps(fscal,dy13);
2031	tz = _mm_mul_ps(fscal,dz13);
2032
2033	/* Update vectorial force */
2034	fix1 = _mm_add_ps(fix1,tx);
2035	fiy1 = _mm_add_ps(fiy1,ty);
2036	fiz1 = _mm_add_ps(fiz1,tz);
2037
2038	fjx3 = _mm_add_ps(fjx3,tx);
2039	fjy3 = _mm_add_ps(fjy3,ty);
2040	fjz3 = _mm_add_ps(fjz3,tz);
2041
2042	}
2043
2044	/**************************
2045	* CALCULATE INTERACTIONS *
2046	**************************/
2047
2048	if (gmx_mm_any_lt(rsq21,rcutoff2))
2049	{
2050
2051	r21 = _mm_mul_ps(rsq21,rinv21);
2052
2053	/* EWALD ELECTROSTATICS */
2054
2055	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2056	ewrt = _mm_mul_ps(r21,ewtabscale);
2057	ewitab = _mm_cvttps_epi32(ewrt);
2058	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2059	ewitab = _mm_slli_epi32(ewitab,2);
2060	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2061	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2062	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2063	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2064	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2065	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2066	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2067	velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
2068	felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2069
2070	d = _mm_sub_ps(r21,rswitch);
2071	d = _mm_max_ps(d,_mm_setzero_ps());
2072	d2 = _mm_mul_ps(d,d);
2073	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2074
2075	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2076
2077	/* Evaluate switch function */
2078	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2079	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
2080	cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2081
2082	fscal = felec;
2083
2084	fscal = _mm_and_ps(fscal,cutoff_mask);
2085
2086	/* Calculate temporary vectorial force */
2087	tx = _mm_mul_ps(fscal,dx21);
2088	ty = _mm_mul_ps(fscal,dy21);
2089	tz = _mm_mul_ps(fscal,dz21);
2090
2091	/* Update vectorial force */
2092	fix2 = _mm_add_ps(fix2,tx);
2093	fiy2 = _mm_add_ps(fiy2,ty);
2094	fiz2 = _mm_add_ps(fiz2,tz);
2095
2096	fjx1 = _mm_add_ps(fjx1,tx);
2097	fjy1 = _mm_add_ps(fjy1,ty);
2098	fjz1 = _mm_add_ps(fjz1,tz);
2099
2100	}
2101
2102	/**************************
2103	* CALCULATE INTERACTIONS *
2104	**************************/
2105
2106	if (gmx_mm_any_lt(rsq22,rcutoff2))
2107	{
2108
2109	r22 = _mm_mul_ps(rsq22,rinv22);
2110
2111	/* EWALD ELECTROSTATICS */
2112
2113	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2114	ewrt = _mm_mul_ps(r22,ewtabscale);
2115	ewitab = _mm_cvttps_epi32(ewrt);
2116	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2117	ewitab = _mm_slli_epi32(ewitab,2);
2118	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2119	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2120	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2121	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2122	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2123	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2124	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2125	velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
2126	felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2127
2128	d = _mm_sub_ps(r22,rswitch);
2129	d = _mm_max_ps(d,_mm_setzero_ps());
2130	d2 = _mm_mul_ps(d,d);
2131	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2132
2133	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2134
2135	/* Evaluate switch function */
2136	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2137	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
2138	cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2139
2140	fscal = felec;
2141
2142	fscal = _mm_and_ps(fscal,cutoff_mask);
2143
2144	/* Calculate temporary vectorial force */
2145	tx = _mm_mul_ps(fscal,dx22);
2146	ty = _mm_mul_ps(fscal,dy22);
2147	tz = _mm_mul_ps(fscal,dz22);
2148
2149	/* Update vectorial force */
2150	fix2 = _mm_add_ps(fix2,tx);
2151	fiy2 = _mm_add_ps(fiy2,ty);
2152	fiz2 = _mm_add_ps(fiz2,tz);
2153
2154	fjx2 = _mm_add_ps(fjx2,tx);
2155	fjy2 = _mm_add_ps(fjy2,ty);
2156	fjz2 = _mm_add_ps(fjz2,tz);
2157
2158	}
2159
2160	/**************************
2161	* CALCULATE INTERACTIONS *
2162	**************************/
2163
2164	if (gmx_mm_any_lt(rsq23,rcutoff2))
2165	{
2166
2167	r23 = _mm_mul_ps(rsq23,rinv23);
2168
2169	/* EWALD ELECTROSTATICS */
2170
2171	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2172	ewrt = _mm_mul_ps(r23,ewtabscale);
2173	ewitab = _mm_cvttps_epi32(ewrt);
2174	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2175	ewitab = _mm_slli_epi32(ewitab,2);
2176	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2177	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2178	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2179	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2180	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2181	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2182	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2183	velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
2184	felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2185
2186	d = _mm_sub_ps(r23,rswitch);
2187	d = _mm_max_ps(d,_mm_setzero_ps());
2188	d2 = _mm_mul_ps(d,d);
2189	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2190
2191	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2192
2193	/* Evaluate switch function */
2194	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2195	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) );
2196	cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2197
2198	fscal = felec;
2199
2200	fscal = _mm_and_ps(fscal,cutoff_mask);
2201
2202	/* Calculate temporary vectorial force */
2203	tx = _mm_mul_ps(fscal,dx23);
2204	ty = _mm_mul_ps(fscal,dy23);
2205	tz = _mm_mul_ps(fscal,dz23);
2206
2207	/* Update vectorial force */
2208	fix2 = _mm_add_ps(fix2,tx);
2209	fiy2 = _mm_add_ps(fiy2,ty);
2210	fiz2 = _mm_add_ps(fiz2,tz);
2211
2212	fjx3 = _mm_add_ps(fjx3,tx);
2213	fjy3 = _mm_add_ps(fjy3,ty);
2214	fjz3 = _mm_add_ps(fjz3,tz);
2215
2216	}
2217
2218	/**************************
2219	* CALCULATE INTERACTIONS *
2220	**************************/
2221
2222	if (gmx_mm_any_lt(rsq31,rcutoff2))
2223	{
2224
2225	r31 = _mm_mul_ps(rsq31,rinv31);
2226
2227	/* EWALD ELECTROSTATICS */
2228
2229	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2230	ewrt = _mm_mul_ps(r31,ewtabscale);
2231	ewitab = _mm_cvttps_epi32(ewrt);
2232	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2233	ewitab = _mm_slli_epi32(ewitab,2);
2234	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2235	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2236	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2237	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2238	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2239	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2240	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2241	velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
2242	felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2243
2244	d = _mm_sub_ps(r31,rswitch);
2245	d = _mm_max_ps(d,_mm_setzero_ps());
2246	d2 = _mm_mul_ps(d,d);
2247	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2248
2249	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2250
2251	/* Evaluate switch function */
2252	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2253	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) );
2254	cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2255
2256	fscal = felec;
2257
2258	fscal = _mm_and_ps(fscal,cutoff_mask);
2259
2260	/* Calculate temporary vectorial force */
2261	tx = _mm_mul_ps(fscal,dx31);
2262	ty = _mm_mul_ps(fscal,dy31);
2263	tz = _mm_mul_ps(fscal,dz31);
2264
2265	/* Update vectorial force */
2266	fix3 = _mm_add_ps(fix3,tx);
2267	fiy3 = _mm_add_ps(fiy3,ty);
2268	fiz3 = _mm_add_ps(fiz3,tz);
2269
2270	fjx1 = _mm_add_ps(fjx1,tx);
2271	fjy1 = _mm_add_ps(fjy1,ty);
2272	fjz1 = _mm_add_ps(fjz1,tz);
2273
2274	}
2275
2276	/**************************
2277	* CALCULATE INTERACTIONS *
2278	**************************/
2279
2280	if (gmx_mm_any_lt(rsq32,rcutoff2))
2281	{
2282
2283	r32 = _mm_mul_ps(rsq32,rinv32);
2284
2285	/* EWALD ELECTROSTATICS */
2286
2287	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2288	ewrt = _mm_mul_ps(r32,ewtabscale);
2289	ewitab = _mm_cvttps_epi32(ewrt);
2290	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2291	ewitab = _mm_slli_epi32(ewitab,2);
2292	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2293	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2294	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2295	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2296	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2297	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2298	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2299	velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
2300	felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2301
2302	d = _mm_sub_ps(r32,rswitch);
2303	d = _mm_max_ps(d,_mm_setzero_ps());
2304	d2 = _mm_mul_ps(d,d);
2305	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2306
2307	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2308
2309	/* Evaluate switch function */
2310	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2311	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) );
2312	cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2313
2314	fscal = felec;
2315
2316	fscal = _mm_and_ps(fscal,cutoff_mask);
2317
2318	/* Calculate temporary vectorial force */
2319	tx = _mm_mul_ps(fscal,dx32);
2320	ty = _mm_mul_ps(fscal,dy32);
2321	tz = _mm_mul_ps(fscal,dz32);
2322
2323	/* Update vectorial force */
2324	fix3 = _mm_add_ps(fix3,tx);
2325	fiy3 = _mm_add_ps(fiy3,ty);
2326	fiz3 = _mm_add_ps(fiz3,tz);
2327
2328	fjx2 = _mm_add_ps(fjx2,tx);
2329	fjy2 = _mm_add_ps(fjy2,ty);
2330	fjz2 = _mm_add_ps(fjz2,tz);
2331
2332	}
2333
2334	/**************************
2335	* CALCULATE INTERACTIONS *
2336	**************************/
2337
2338	if (gmx_mm_any_lt(rsq33,rcutoff2))
2339	{
2340
2341	r33 = _mm_mul_ps(rsq33,rinv33);
2342
2343	/* EWALD ELECTROSTATICS */
2344
2345	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2346	ewrt = _mm_mul_ps(r33,ewtabscale);
2347	ewitab = _mm_cvttps_epi32(ewrt);
2348	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2349	ewitab = _mm_slli_epi32(ewitab,2);
2350	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2351	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2352	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2353	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2354	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2355	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2356	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2357	velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
2358	felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2359
2360	d = _mm_sub_ps(r33,rswitch);
2361	d = _mm_max_ps(d,_mm_setzero_ps());
2362	d2 = _mm_mul_ps(d,d);
2363	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2364
2365	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2366
2367	/* Evaluate switch function */
2368	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2369	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) );
2370	cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2371
2372	fscal = felec;
2373
2374	fscal = _mm_and_ps(fscal,cutoff_mask);
2375
2376	/* Calculate temporary vectorial force */
2377	tx = _mm_mul_ps(fscal,dx33);
2378	ty = _mm_mul_ps(fscal,dy33);
2379	tz = _mm_mul_ps(fscal,dz33);
2380
2381	/* Update vectorial force */
2382	fix3 = _mm_add_ps(fix3,tx);
2383	fiy3 = _mm_add_ps(fiy3,ty);
2384	fiz3 = _mm_add_ps(fiz3,tz);
2385
2386	fjx3 = _mm_add_ps(fjx3,tx);
2387	fjy3 = _mm_add_ps(fjy3,ty);
2388	fjz3 = _mm_add_ps(fjz3,tz);
2389
2390	}
2391
2392	fjptrA = f+j_coord_offsetA;
2393	fjptrB = f+j_coord_offsetB;
2394	fjptrC = f+j_coord_offsetC;
2395	fjptrD = f+j_coord_offsetD;
2396
2397	gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM3,fjptrB+DIM3,fjptrC+DIM3,fjptrD+DIM3,
2398	fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2399
2400	/* Inner loop uses 558 flops */
2401	}
2402
2403	if(jidx<j_index_end)
2404	{
2405
2406	/* Get j neighbor index, and coordinate index */
2407	jnrlistA = jjnr[jidx];
2408	jnrlistB = jjnr[jidx+1];
2409	jnrlistC = jjnr[jidx+2];
2410	jnrlistD = jjnr[jidx+3];
2411	/* Sign of each element will be negative for non-real atoms.
2412	* This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2413	* so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2414	*/
2415	dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2416	jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2417	jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2418	jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2419	jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2420	j_coord_offsetA = DIM3*jnrA;
2421	j_coord_offsetB = DIM3*jnrB;
2422	j_coord_offsetC = DIM3*jnrC;
2423	j_coord_offsetD = DIM3*jnrD;
2424
2425	/* load j atom coordinates */
2426	gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM3,x+j_coord_offsetB+DIM3,
2427	x+j_coord_offsetC+DIM3,x+j_coord_offsetD+DIM3,
2428	&jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
2429
2430	/* Calculate displacement vector */
2431	dx11 = _mm_sub_ps(ix1,jx1);
2432	dy11 = _mm_sub_ps(iy1,jy1);
2433	dz11 = _mm_sub_ps(iz1,jz1);
2434	dx12 = _mm_sub_ps(ix1,jx2);
2435	dy12 = _mm_sub_ps(iy1,jy2);
2436	dz12 = _mm_sub_ps(iz1,jz2);
2437	dx13 = _mm_sub_ps(ix1,jx3);
2438	dy13 = _mm_sub_ps(iy1,jy3);
2439	dz13 = _mm_sub_ps(iz1,jz3);
2440	dx21 = _mm_sub_ps(ix2,jx1);
2441	dy21 = _mm_sub_ps(iy2,jy1);
2442	dz21 = _mm_sub_ps(iz2,jz1);
2443	dx22 = _mm_sub_ps(ix2,jx2);
2444	dy22 = _mm_sub_ps(iy2,jy2);
2445	dz22 = _mm_sub_ps(iz2,jz2);
2446	dx23 = _mm_sub_ps(ix2,jx3);
2447	dy23 = _mm_sub_ps(iy2,jy3);
2448	dz23 = _mm_sub_ps(iz2,jz3);
2449	dx31 = _mm_sub_ps(ix3,jx1);
2450	dy31 = _mm_sub_ps(iy3,jy1);
2451	dz31 = _mm_sub_ps(iz3,jz1);
2452	dx32 = _mm_sub_ps(ix3,jx2);
2453	dy32 = _mm_sub_ps(iy3,jy2);
2454	dz32 = _mm_sub_ps(iz3,jz2);
2455	dx33 = _mm_sub_ps(ix3,jx3);
2456	dy33 = _mm_sub_ps(iy3,jy3);
2457	dz33 = _mm_sub_ps(iz3,jz3);
2458
2459	/* Calculate squared distance and things based on it */
2460	rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2461	rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2462	rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2463	rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2464	rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2465	rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2466	rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2467	rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2468	rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2469
2470	rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11);
2471	rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12);
2472	rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13);
2473	rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21);
2474	rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22);
2475	rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23);
2476	rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31);
2477	rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32);
2478	rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33);
2479
2480	rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2481	rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2482	rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2483	rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2484	rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2485	rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2486	rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2487	rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2488	rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2489
2490	fjx1 = _mm_setzero_ps();
2491	fjy1 = _mm_setzero_ps();
2492	fjz1 = _mm_setzero_ps();
2493	fjx2 = _mm_setzero_ps();
2494	fjy2 = _mm_setzero_ps();
2495	fjz2 = _mm_setzero_ps();
2496	fjx3 = _mm_setzero_ps();
2497	fjy3 = _mm_setzero_ps();
2498	fjz3 = _mm_setzero_ps();
2499
2500	/**************************
2501	* CALCULATE INTERACTIONS *
2502	**************************/
2503
2504	if (gmx_mm_any_lt(rsq11,rcutoff2))
2505	{
2506
2507	r11 = _mm_mul_ps(rsq11,rinv11);
2508	r11 = _mm_andnot_ps(dummy_mask,r11);
2509
2510	/* EWALD ELECTROSTATICS */
2511
2512	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2513	ewrt = _mm_mul_ps(r11,ewtabscale);
2514	ewitab = _mm_cvttps_epi32(ewrt);
2515	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2516	ewitab = _mm_slli_epi32(ewitab,2);
2517	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2518	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2519	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2520	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2521	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2522	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2523	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2524	velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
2525	felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2526
2527	d = _mm_sub_ps(r11,rswitch);
2528	d = _mm_max_ps(d,_mm_setzero_ps());
2529	d2 = _mm_mul_ps(d,d);
2530	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2531
2532	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2533
2534	/* Evaluate switch function */
2535	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2536	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
2537	cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2538
2539	fscal = felec;
2540
2541	fscal = _mm_and_ps(fscal,cutoff_mask);
2542
2543	fscal = _mm_andnot_ps(dummy_mask,fscal);
2544
2545	/* Calculate temporary vectorial force */
2546	tx = _mm_mul_ps(fscal,dx11);
2547	ty = _mm_mul_ps(fscal,dy11);
2548	tz = _mm_mul_ps(fscal,dz11);
2549
2550	/* Update vectorial force */
2551	fix1 = _mm_add_ps(fix1,tx);
2552	fiy1 = _mm_add_ps(fiy1,ty);
2553	fiz1 = _mm_add_ps(fiz1,tz);
2554
2555	fjx1 = _mm_add_ps(fjx1,tx);
2556	fjy1 = _mm_add_ps(fjy1,ty);
2557	fjz1 = _mm_add_ps(fjz1,tz);
2558
2559	}
2560
2561	/**************************
2562	* CALCULATE INTERACTIONS *
2563	**************************/
2564
2565	if (gmx_mm_any_lt(rsq12,rcutoff2))
2566	{
2567
2568	r12 = _mm_mul_ps(rsq12,rinv12);
2569	r12 = _mm_andnot_ps(dummy_mask,r12);
2570
2571	/* EWALD ELECTROSTATICS */
2572
2573	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2574	ewrt = _mm_mul_ps(r12,ewtabscale);
2575	ewitab = _mm_cvttps_epi32(ewrt);
2576	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2577	ewitab = _mm_slli_epi32(ewitab,2);
2578	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2579	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2580	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2581	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2582	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2583	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2584	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2585	velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
2586	felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2587
2588	d = _mm_sub_ps(r12,rswitch);
2589	d = _mm_max_ps(d,_mm_setzero_ps());
2590	d2 = _mm_mul_ps(d,d);
2591	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2592
2593	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2594
2595	/* Evaluate switch function */
2596	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2597	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
2598	cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2599
2600	fscal = felec;
2601
2602	fscal = _mm_and_ps(fscal,cutoff_mask);
2603
2604	fscal = _mm_andnot_ps(dummy_mask,fscal);
2605
2606	/* Calculate temporary vectorial force */
2607	tx = _mm_mul_ps(fscal,dx12);
2608	ty = _mm_mul_ps(fscal,dy12);
2609	tz = _mm_mul_ps(fscal,dz12);
2610
2611	/* Update vectorial force */
2612	fix1 = _mm_add_ps(fix1,tx);
2613	fiy1 = _mm_add_ps(fiy1,ty);
2614	fiz1 = _mm_add_ps(fiz1,tz);
2615
2616	fjx2 = _mm_add_ps(fjx2,tx);
2617	fjy2 = _mm_add_ps(fjy2,ty);
2618	fjz2 = _mm_add_ps(fjz2,tz);
2619
2620	}
2621
2622	/**************************
2623	* CALCULATE INTERACTIONS *
2624	**************************/
2625
2626	if (gmx_mm_any_lt(rsq13,rcutoff2))
2627	{
2628
2629	r13 = _mm_mul_ps(rsq13,rinv13);
2630	r13 = _mm_andnot_ps(dummy_mask,r13);
2631
2632	/* EWALD ELECTROSTATICS */
2633
2634	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2635	ewrt = _mm_mul_ps(r13,ewtabscale);
2636	ewitab = _mm_cvttps_epi32(ewrt);
2637	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2638	ewitab = _mm_slli_epi32(ewitab,2);
2639	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2640	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2641	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2642	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2643	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2644	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2645	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2646	velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
2647	felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
2648
2649	d = _mm_sub_ps(r13,rswitch);
2650	d = _mm_max_ps(d,_mm_setzero_ps());
2651	d2 = _mm_mul_ps(d,d);
2652	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2653
2654	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2655
2656	/* Evaluate switch function */
2657	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2658	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv13,_mm_mul_ps(velec,dsw)) );
2659	cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2660
2661	fscal = felec;
2662
2663	fscal = _mm_and_ps(fscal,cutoff_mask);
2664
2665	fscal = _mm_andnot_ps(dummy_mask,fscal);
2666
2667	/* Calculate temporary vectorial force */
2668	tx = _mm_mul_ps(fscal,dx13);
2669	ty = _mm_mul_ps(fscal,dy13);
2670	tz = _mm_mul_ps(fscal,dz13);
2671
2672	/* Update vectorial force */
2673	fix1 = _mm_add_ps(fix1,tx);
2674	fiy1 = _mm_add_ps(fiy1,ty);
2675	fiz1 = _mm_add_ps(fiz1,tz);
2676
2677	fjx3 = _mm_add_ps(fjx3,tx);
2678	fjy3 = _mm_add_ps(fjy3,ty);
2679	fjz3 = _mm_add_ps(fjz3,tz);
2680
2681	}
2682
2683	/**************************
2684	* CALCULATE INTERACTIONS *
2685	**************************/
2686
2687	if (gmx_mm_any_lt(rsq21,rcutoff2))
2688	{
2689
2690	r21 = _mm_mul_ps(rsq21,rinv21);
2691	r21 = _mm_andnot_ps(dummy_mask,r21);
2692
2693	/* EWALD ELECTROSTATICS */
2694
2695	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2696	ewrt = _mm_mul_ps(r21,ewtabscale);
2697	ewitab = _mm_cvttps_epi32(ewrt);
2698	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2699	ewitab = _mm_slli_epi32(ewitab,2);
2700	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2701	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2702	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2703	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2704	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2705	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2706	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2707	velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
2708	felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2709
2710	d = _mm_sub_ps(r21,rswitch);
2711	d = _mm_max_ps(d,_mm_setzero_ps());
2712	d2 = _mm_mul_ps(d,d);
2713	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2714
2715	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2716
2717	/* Evaluate switch function */
2718	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2719	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
2720	cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2721
2722	fscal = felec;
2723
2724	fscal = _mm_and_ps(fscal,cutoff_mask);
2725
2726	fscal = _mm_andnot_ps(dummy_mask,fscal);
2727
2728	/* Calculate temporary vectorial force */
2729	tx = _mm_mul_ps(fscal,dx21);
2730	ty = _mm_mul_ps(fscal,dy21);
2731	tz = _mm_mul_ps(fscal,dz21);
2732
2733	/* Update vectorial force */
2734	fix2 = _mm_add_ps(fix2,tx);
2735	fiy2 = _mm_add_ps(fiy2,ty);
2736	fiz2 = _mm_add_ps(fiz2,tz);
2737
2738	fjx1 = _mm_add_ps(fjx1,tx);
2739	fjy1 = _mm_add_ps(fjy1,ty);
2740	fjz1 = _mm_add_ps(fjz1,tz);
2741
2742	}
2743
2744	/**************************
2745	* CALCULATE INTERACTIONS *
2746	**************************/
2747
2748	if (gmx_mm_any_lt(rsq22,rcutoff2))
2749	{
2750
2751	r22 = _mm_mul_ps(rsq22,rinv22);
2752	r22 = _mm_andnot_ps(dummy_mask,r22);
2753
2754	/* EWALD ELECTROSTATICS */
2755
2756	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2757	ewrt = _mm_mul_ps(r22,ewtabscale);
2758	ewitab = _mm_cvttps_epi32(ewrt);
2759	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2760	ewitab = _mm_slli_epi32(ewitab,2);
2761	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2762	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2763	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2764	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2765	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2766	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2767	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2768	velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
2769	felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2770
2771	d = _mm_sub_ps(r22,rswitch);
2772	d = _mm_max_ps(d,_mm_setzero_ps());
2773	d2 = _mm_mul_ps(d,d);
2774	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2775
2776	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2777
2778	/* Evaluate switch function */
2779	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2780	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
2781	cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2782
2783	fscal = felec;
2784
2785	fscal = _mm_and_ps(fscal,cutoff_mask);
2786
2787	fscal = _mm_andnot_ps(dummy_mask,fscal);
2788
2789	/* Calculate temporary vectorial force */
2790	tx = _mm_mul_ps(fscal,dx22);
2791	ty = _mm_mul_ps(fscal,dy22);
2792	tz = _mm_mul_ps(fscal,dz22);
2793
2794	/* Update vectorial force */
2795	fix2 = _mm_add_ps(fix2,tx);
2796	fiy2 = _mm_add_ps(fiy2,ty);
2797	fiz2 = _mm_add_ps(fiz2,tz);
2798
2799	fjx2 = _mm_add_ps(fjx2,tx);
2800	fjy2 = _mm_add_ps(fjy2,ty);
2801	fjz2 = _mm_add_ps(fjz2,tz);
2802
2803	}
2804
2805	/**************************
2806	* CALCULATE INTERACTIONS *
2807	**************************/
2808
2809	if (gmx_mm_any_lt(rsq23,rcutoff2))
2810	{
2811
2812	r23 = _mm_mul_ps(rsq23,rinv23);
2813	r23 = _mm_andnot_ps(dummy_mask,r23);
2814
2815	/* EWALD ELECTROSTATICS */
2816
2817	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2818	ewrt = _mm_mul_ps(r23,ewtabscale);
2819	ewitab = _mm_cvttps_epi32(ewrt);
2820	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2821	ewitab = _mm_slli_epi32(ewitab,2);
2822	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2823	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2824	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2825	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2826	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2827	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2828	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2829	velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
2830	felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2831
2832	d = _mm_sub_ps(r23,rswitch);
2833	d = _mm_max_ps(d,_mm_setzero_ps());
2834	d2 = _mm_mul_ps(d,d);
2835	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2836
2837	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2838
2839	/* Evaluate switch function */
2840	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2841	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv23,_mm_mul_ps(velec,dsw)) );
2842	cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2843
2844	fscal = felec;
2845
2846	fscal = _mm_and_ps(fscal,cutoff_mask);
2847
2848	fscal = _mm_andnot_ps(dummy_mask,fscal);
2849
2850	/* Calculate temporary vectorial force */
2851	tx = _mm_mul_ps(fscal,dx23);
2852	ty = _mm_mul_ps(fscal,dy23);
2853	tz = _mm_mul_ps(fscal,dz23);
2854
2855	/* Update vectorial force */
2856	fix2 = _mm_add_ps(fix2,tx);
2857	fiy2 = _mm_add_ps(fiy2,ty);
2858	fiz2 = _mm_add_ps(fiz2,tz);
2859
2860	fjx3 = _mm_add_ps(fjx3,tx);
2861	fjy3 = _mm_add_ps(fjy3,ty);
2862	fjz3 = _mm_add_ps(fjz3,tz);
2863
2864	}
2865
2866	/**************************
2867	* CALCULATE INTERACTIONS *
2868	**************************/
2869
2870	if (gmx_mm_any_lt(rsq31,rcutoff2))
2871	{
2872
2873	r31 = _mm_mul_ps(rsq31,rinv31);
2874	r31 = _mm_andnot_ps(dummy_mask,r31);
2875
2876	/* EWALD ELECTROSTATICS */
2877
2878	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2879	ewrt = _mm_mul_ps(r31,ewtabscale);
2880	ewitab = _mm_cvttps_epi32(ewrt);
2881	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2882	ewitab = _mm_slli_epi32(ewitab,2);
2883	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2884	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2885	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2886	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2887	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2888	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2889	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2890	velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
2891	felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2892
2893	d = _mm_sub_ps(r31,rswitch);
2894	d = _mm_max_ps(d,_mm_setzero_ps());
2895	d2 = _mm_mul_ps(d,d);
2896	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2897
2898	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2899
2900	/* Evaluate switch function */
2901	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2902	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv31,_mm_mul_ps(velec,dsw)) );
2903	cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2904
2905	fscal = felec;
2906
2907	fscal = _mm_and_ps(fscal,cutoff_mask);
2908
2909	fscal = _mm_andnot_ps(dummy_mask,fscal);
2910
2911	/* Calculate temporary vectorial force */
2912	tx = _mm_mul_ps(fscal,dx31);
2913	ty = _mm_mul_ps(fscal,dy31);
2914	tz = _mm_mul_ps(fscal,dz31);
2915
2916	/* Update vectorial force */
2917	fix3 = _mm_add_ps(fix3,tx);
2918	fiy3 = _mm_add_ps(fiy3,ty);
2919	fiz3 = _mm_add_ps(fiz3,tz);
2920
2921	fjx1 = _mm_add_ps(fjx1,tx);
2922	fjy1 = _mm_add_ps(fjy1,ty);
2923	fjz1 = _mm_add_ps(fjz1,tz);
2924
2925	}
2926
2927	/**************************
2928	* CALCULATE INTERACTIONS *
2929	**************************/
2930
2931	if (gmx_mm_any_lt(rsq32,rcutoff2))
2932	{
2933
2934	r32 = _mm_mul_ps(rsq32,rinv32);
2935	r32 = _mm_andnot_ps(dummy_mask,r32);
2936
2937	/* EWALD ELECTROSTATICS */
2938
2939	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2940	ewrt = _mm_mul_ps(r32,ewtabscale);
2941	ewitab = _mm_cvttps_epi32(ewrt);
2942	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
2943	ewitab = _mm_slli_epi32(ewitab,2);
2944	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
2945	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
2946	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
2947	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
2948	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
2949	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
2950	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
2951	velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
2952	felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2953
2954	d = _mm_sub_ps(r32,rswitch);
2955	d = _mm_max_ps(d,_mm_setzero_ps());
2956	d2 = _mm_mul_ps(d,d);
2957	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
2958
2959	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
2960
2961	/* Evaluate switch function */
2962	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
2963	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv32,_mm_mul_ps(velec,dsw)) );
2964	cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2965
2966	fscal = felec;
2967
2968	fscal = _mm_and_ps(fscal,cutoff_mask);
2969
2970	fscal = _mm_andnot_ps(dummy_mask,fscal);
2971
2972	/* Calculate temporary vectorial force */
2973	tx = _mm_mul_ps(fscal,dx32);
2974	ty = _mm_mul_ps(fscal,dy32);
2975	tz = _mm_mul_ps(fscal,dz32);
2976
2977	/* Update vectorial force */
2978	fix3 = _mm_add_ps(fix3,tx);
2979	fiy3 = _mm_add_ps(fiy3,ty);
2980	fiz3 = _mm_add_ps(fiz3,tz);
2981
2982	fjx2 = _mm_add_ps(fjx2,tx);
2983	fjy2 = _mm_add_ps(fjy2,ty);
2984	fjz2 = _mm_add_ps(fjz2,tz);
2985
2986	}
2987
2988	/**************************
2989	* CALCULATE INTERACTIONS *
2990	**************************/
2991
2992	if (gmx_mm_any_lt(rsq33,rcutoff2))
2993	{
2994
2995	r33 = _mm_mul_ps(rsq33,rinv33);
2996	r33 = _mm_andnot_ps(dummy_mask,r33);
2997
2998	/* EWALD ELECTROSTATICS */
2999
3000	/* Calculate Ewald table index by multiplying r with scale and truncate to integer */
3001	ewrt = _mm_mul_ps(r33,ewtabscale);
3002	ewitab = _mm_cvttps_epi32(ewrt);
3003	eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 \| 0x01))); }));
3004	ewitab = _mm_slli_epi32(ewitab,2);
3005	ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) );
3006	ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) );
3007	ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) );
3008	ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) );
3009	_MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0);
3010	felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
3011	velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
3012	velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
3013	felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
3014
3015	d = _mm_sub_ps(r33,rswitch);
3016	d = _mm_max_ps(d,_mm_setzero_ps());
3017	d2 = _mm_mul_ps(d,d);
3018	sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
3019
3020	dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
3021
3022	/* Evaluate switch function */
3023	/* fscal'=f'/r=-(vsw)'/r=-(v'sw+vdsw)/r=-v'sw/r-vdsw/r=fscalsw-vdsw/r /
3024	felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv33,_mm_mul_ps(velec,dsw)) );
3025	cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
3026
3027	fscal = felec;
3028
3029	fscal = _mm_and_ps(fscal,cutoff_mask);
3030
3031	fscal = _mm_andnot_ps(dummy_mask,fscal);
3032
3033	/* Calculate temporary vectorial force */
3034	tx = _mm_mul_ps(fscal,dx33);
3035	ty = _mm_mul_ps(fscal,dy33);
3036	tz = _mm_mul_ps(fscal,dz33);
3037
3038	/* Update vectorial force */
3039	fix3 = _mm_add_ps(fix3,tx);
3040	fiy3 = _mm_add_ps(fiy3,ty);
3041	fiz3 = _mm_add_ps(fiz3,tz);
3042
3043	fjx3 = _mm_add_ps(fjx3,tx);
3044	fjy3 = _mm_add_ps(fjy3,ty);
3045	fjz3 = _mm_add_ps(fjz3,tz);
3046
3047	}
3048
3049	fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
3050	fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
3051	fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
3052	fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
3053
3054	gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM3,fjptrB+DIM3,fjptrC+DIM3,fjptrD+DIM3,
3055	fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
3056
3057	/* Inner loop uses 567 flops */
3058	}
3059
3060	/* End of innermost loop */
3061
3062	gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
3063	f+i_coord_offset+DIM3,fshift+i_shift_offset);
3064
3065	/* Increment number of inner iterations */
3066	inneriter += j_index_end - j_index_start;
3067
3068	/* Outer loop uses 18 flops */
3069	}
3070
3071	/* Increment number of outer iterations */
3072	outeriter += nri;
3073
3074	/* Update outer/inner flops */
3075
3076	inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter18 + inneriter567)(nrnb)->n[eNR_NBKERNEL_ELEC_W4W4_F] += outeriter18 + inneriter 567;
3077	}