2 * Note: this file was generated by the Gromacs sse2_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_sse2_single
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_sse2_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
77 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
78 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
79 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
80 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
81 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
82 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
83 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
84 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
85 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
86 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
87 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
88 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
89 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
90 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
91 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
92 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
93 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
94 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
95 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
98 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
102 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
104 __m128i ifour = _mm_set1_epi32(4);
105 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
107 __m128 dummy_mask,cutoff_mask;
108 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
109 __m128 one = _mm_set1_ps(1.0);
110 __m128 two = _mm_set1_ps(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm_set1_ps(fr->epsfac);
123 charge = mdatoms->chargeA;
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 vftab = kernel_data->table_elec_vdw->data;
129 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
134 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
135 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 jq1 = _mm_set1_ps(charge[inr+1]);
139 jq2 = _mm_set1_ps(charge[inr+2]);
140 jq3 = _mm_set1_ps(charge[inr+3]);
141 vdwjidx0A = 2*vdwtype[inr+0];
142 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
143 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
144 qq11 = _mm_mul_ps(iq1,jq1);
145 qq12 = _mm_mul_ps(iq1,jq2);
146 qq13 = _mm_mul_ps(iq1,jq3);
147 qq21 = _mm_mul_ps(iq2,jq1);
148 qq22 = _mm_mul_ps(iq2,jq2);
149 qq23 = _mm_mul_ps(iq2,jq3);
150 qq31 = _mm_mul_ps(iq3,jq1);
151 qq32 = _mm_mul_ps(iq3,jq2);
152 qq33 = _mm_mul_ps(iq3,jq3);
154 /* Avoid stupid compiler warnings */
155 jnrA = jnrB = jnrC = jnrD = 0;
164 for(iidx=0;iidx<4*DIM;iidx++)
169 /* Start outer loop over neighborlists */
170 for(iidx=0; iidx<nri; iidx++)
172 /* Load shift vector for this list */
173 i_shift_offset = DIM*shiftidx[iidx];
175 /* Load limits for loop over neighbors */
176 j_index_start = jindex[iidx];
177 j_index_end = jindex[iidx+1];
179 /* Get outer coordinate index */
181 i_coord_offset = DIM*inr;
183 /* Load i particle coords and add shift vector */
184 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
185 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
187 fix0 = _mm_setzero_ps();
188 fiy0 = _mm_setzero_ps();
189 fiz0 = _mm_setzero_ps();
190 fix1 = _mm_setzero_ps();
191 fiy1 = _mm_setzero_ps();
192 fiz1 = _mm_setzero_ps();
193 fix2 = _mm_setzero_ps();
194 fiy2 = _mm_setzero_ps();
195 fiz2 = _mm_setzero_ps();
196 fix3 = _mm_setzero_ps();
197 fiy3 = _mm_setzero_ps();
198 fiz3 = _mm_setzero_ps();
200 /* Reset potential sums */
201 velecsum = _mm_setzero_ps();
202 vvdwsum = _mm_setzero_ps();
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
208 /* Get j neighbor index, and coordinate index */
213 j_coord_offsetA = DIM*jnrA;
214 j_coord_offsetB = DIM*jnrB;
215 j_coord_offsetC = DIM*jnrC;
216 j_coord_offsetD = DIM*jnrD;
218 /* load j atom coordinates */
219 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
220 x+j_coord_offsetC,x+j_coord_offsetD,
221 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
222 &jy2,&jz2,&jx3,&jy3,&jz3);
224 /* Calculate displacement vector */
225 dx00 = _mm_sub_ps(ix0,jx0);
226 dy00 = _mm_sub_ps(iy0,jy0);
227 dz00 = _mm_sub_ps(iz0,jz0);
228 dx11 = _mm_sub_ps(ix1,jx1);
229 dy11 = _mm_sub_ps(iy1,jy1);
230 dz11 = _mm_sub_ps(iz1,jz1);
231 dx12 = _mm_sub_ps(ix1,jx2);
232 dy12 = _mm_sub_ps(iy1,jy2);
233 dz12 = _mm_sub_ps(iz1,jz2);
234 dx13 = _mm_sub_ps(ix1,jx3);
235 dy13 = _mm_sub_ps(iy1,jy3);
236 dz13 = _mm_sub_ps(iz1,jz3);
237 dx21 = _mm_sub_ps(ix2,jx1);
238 dy21 = _mm_sub_ps(iy2,jy1);
239 dz21 = _mm_sub_ps(iz2,jz1);
240 dx22 = _mm_sub_ps(ix2,jx2);
241 dy22 = _mm_sub_ps(iy2,jy2);
242 dz22 = _mm_sub_ps(iz2,jz2);
243 dx23 = _mm_sub_ps(ix2,jx3);
244 dy23 = _mm_sub_ps(iy2,jy3);
245 dz23 = _mm_sub_ps(iz2,jz3);
246 dx31 = _mm_sub_ps(ix3,jx1);
247 dy31 = _mm_sub_ps(iy3,jy1);
248 dz31 = _mm_sub_ps(iz3,jz1);
249 dx32 = _mm_sub_ps(ix3,jx2);
250 dy32 = _mm_sub_ps(iy3,jy2);
251 dz32 = _mm_sub_ps(iz3,jz2);
252 dx33 = _mm_sub_ps(ix3,jx3);
253 dy33 = _mm_sub_ps(iy3,jy3);
254 dz33 = _mm_sub_ps(iz3,jz3);
256 /* Calculate squared distance and things based on it */
257 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
258 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
259 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
260 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
261 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
262 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
263 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
264 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
265 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
266 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
268 rinv00 = gmx_mm_invsqrt_ps(rsq00);
269 rinv11 = gmx_mm_invsqrt_ps(rsq11);
270 rinv12 = gmx_mm_invsqrt_ps(rsq12);
271 rinv13 = gmx_mm_invsqrt_ps(rsq13);
272 rinv21 = gmx_mm_invsqrt_ps(rsq21);
273 rinv22 = gmx_mm_invsqrt_ps(rsq22);
274 rinv23 = gmx_mm_invsqrt_ps(rsq23);
275 rinv31 = gmx_mm_invsqrt_ps(rsq31);
276 rinv32 = gmx_mm_invsqrt_ps(rsq32);
277 rinv33 = gmx_mm_invsqrt_ps(rsq33);
279 fjx0 = _mm_setzero_ps();
280 fjy0 = _mm_setzero_ps();
281 fjz0 = _mm_setzero_ps();
282 fjx1 = _mm_setzero_ps();
283 fjy1 = _mm_setzero_ps();
284 fjz1 = _mm_setzero_ps();
285 fjx2 = _mm_setzero_ps();
286 fjy2 = _mm_setzero_ps();
287 fjz2 = _mm_setzero_ps();
288 fjx3 = _mm_setzero_ps();
289 fjy3 = _mm_setzero_ps();
290 fjz3 = _mm_setzero_ps();
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 r00 = _mm_mul_ps(rsq00,rinv00);
298 /* Calculate table index by multiplying r with table scale and truncate to integer */
299 rt = _mm_mul_ps(r00,vftabscale);
300 vfitab = _mm_cvttps_epi32(rt);
301 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
302 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
304 /* CUBIC SPLINE TABLE DISPERSION */
305 vfitab = _mm_add_epi32(vfitab,ifour);
306 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
307 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
308 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
309 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
310 _MM_TRANSPOSE4_PS(Y,F,G,H);
311 Heps = _mm_mul_ps(vfeps,H);
312 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
313 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
314 vvdw6 = _mm_mul_ps(c6_00,VV);
315 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
316 fvdw6 = _mm_mul_ps(c6_00,FF);
318 /* CUBIC SPLINE TABLE REPULSION */
319 vfitab = _mm_add_epi32(vfitab,ifour);
320 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
321 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
322 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
323 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
324 _MM_TRANSPOSE4_PS(Y,F,G,H);
325 Heps = _mm_mul_ps(vfeps,H);
326 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
327 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
328 vvdw12 = _mm_mul_ps(c12_00,VV);
329 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
330 fvdw12 = _mm_mul_ps(c12_00,FF);
331 vvdw = _mm_add_ps(vvdw12,vvdw6);
332 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
334 /* Update potential sum for this i atom from the interaction with this j atom. */
335 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
339 /* Calculate temporary vectorial force */
340 tx = _mm_mul_ps(fscal,dx00);
341 ty = _mm_mul_ps(fscal,dy00);
342 tz = _mm_mul_ps(fscal,dz00);
344 /* Update vectorial force */
345 fix0 = _mm_add_ps(fix0,tx);
346 fiy0 = _mm_add_ps(fiy0,ty);
347 fiz0 = _mm_add_ps(fiz0,tz);
349 fjx0 = _mm_add_ps(fjx0,tx);
350 fjy0 = _mm_add_ps(fjy0,ty);
351 fjz0 = _mm_add_ps(fjz0,tz);
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
357 r11 = _mm_mul_ps(rsq11,rinv11);
359 /* Calculate table index by multiplying r with table scale and truncate to integer */
360 rt = _mm_mul_ps(r11,vftabscale);
361 vfitab = _mm_cvttps_epi32(rt);
362 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
363 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
365 /* CUBIC SPLINE TABLE ELECTROSTATICS */
366 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
367 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
368 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
369 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
370 _MM_TRANSPOSE4_PS(Y,F,G,H);
371 Heps = _mm_mul_ps(vfeps,H);
372 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
373 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
374 velec = _mm_mul_ps(qq11,VV);
375 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
376 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
378 /* Update potential sum for this i atom from the interaction with this j atom. */
379 velecsum = _mm_add_ps(velecsum,velec);
383 /* Calculate temporary vectorial force */
384 tx = _mm_mul_ps(fscal,dx11);
385 ty = _mm_mul_ps(fscal,dy11);
386 tz = _mm_mul_ps(fscal,dz11);
388 /* Update vectorial force */
389 fix1 = _mm_add_ps(fix1,tx);
390 fiy1 = _mm_add_ps(fiy1,ty);
391 fiz1 = _mm_add_ps(fiz1,tz);
393 fjx1 = _mm_add_ps(fjx1,tx);
394 fjy1 = _mm_add_ps(fjy1,ty);
395 fjz1 = _mm_add_ps(fjz1,tz);
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
401 r12 = _mm_mul_ps(rsq12,rinv12);
403 /* Calculate table index by multiplying r with table scale and truncate to integer */
404 rt = _mm_mul_ps(r12,vftabscale);
405 vfitab = _mm_cvttps_epi32(rt);
406 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
407 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
409 /* CUBIC SPLINE TABLE ELECTROSTATICS */
410 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
411 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
412 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
413 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
414 _MM_TRANSPOSE4_PS(Y,F,G,H);
415 Heps = _mm_mul_ps(vfeps,H);
416 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
417 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
418 velec = _mm_mul_ps(qq12,VV);
419 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
420 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velecsum = _mm_add_ps(velecsum,velec);
427 /* Calculate temporary vectorial force */
428 tx = _mm_mul_ps(fscal,dx12);
429 ty = _mm_mul_ps(fscal,dy12);
430 tz = _mm_mul_ps(fscal,dz12);
432 /* Update vectorial force */
433 fix1 = _mm_add_ps(fix1,tx);
434 fiy1 = _mm_add_ps(fiy1,ty);
435 fiz1 = _mm_add_ps(fiz1,tz);
437 fjx2 = _mm_add_ps(fjx2,tx);
438 fjy2 = _mm_add_ps(fjy2,ty);
439 fjz2 = _mm_add_ps(fjz2,tz);
441 /**************************
442 * CALCULATE INTERACTIONS *
443 **************************/
445 r13 = _mm_mul_ps(rsq13,rinv13);
447 /* Calculate table index by multiplying r with table scale and truncate to integer */
448 rt = _mm_mul_ps(r13,vftabscale);
449 vfitab = _mm_cvttps_epi32(rt);
450 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
451 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
453 /* CUBIC SPLINE TABLE ELECTROSTATICS */
454 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
455 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
456 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
457 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
458 _MM_TRANSPOSE4_PS(Y,F,G,H);
459 Heps = _mm_mul_ps(vfeps,H);
460 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
461 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
462 velec = _mm_mul_ps(qq13,VV);
463 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
464 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
466 /* Update potential sum for this i atom from the interaction with this j atom. */
467 velecsum = _mm_add_ps(velecsum,velec);
471 /* Calculate temporary vectorial force */
472 tx = _mm_mul_ps(fscal,dx13);
473 ty = _mm_mul_ps(fscal,dy13);
474 tz = _mm_mul_ps(fscal,dz13);
476 /* Update vectorial force */
477 fix1 = _mm_add_ps(fix1,tx);
478 fiy1 = _mm_add_ps(fiy1,ty);
479 fiz1 = _mm_add_ps(fiz1,tz);
481 fjx3 = _mm_add_ps(fjx3,tx);
482 fjy3 = _mm_add_ps(fjy3,ty);
483 fjz3 = _mm_add_ps(fjz3,tz);
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 r21 = _mm_mul_ps(rsq21,rinv21);
491 /* Calculate table index by multiplying r with table scale and truncate to integer */
492 rt = _mm_mul_ps(r21,vftabscale);
493 vfitab = _mm_cvttps_epi32(rt);
494 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
495 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
497 /* CUBIC SPLINE TABLE ELECTROSTATICS */
498 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
499 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
500 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
501 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
502 _MM_TRANSPOSE4_PS(Y,F,G,H);
503 Heps = _mm_mul_ps(vfeps,H);
504 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
505 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
506 velec = _mm_mul_ps(qq21,VV);
507 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
508 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 velecsum = _mm_add_ps(velecsum,velec);
515 /* Calculate temporary vectorial force */
516 tx = _mm_mul_ps(fscal,dx21);
517 ty = _mm_mul_ps(fscal,dy21);
518 tz = _mm_mul_ps(fscal,dz21);
520 /* Update vectorial force */
521 fix2 = _mm_add_ps(fix2,tx);
522 fiy2 = _mm_add_ps(fiy2,ty);
523 fiz2 = _mm_add_ps(fiz2,tz);
525 fjx1 = _mm_add_ps(fjx1,tx);
526 fjy1 = _mm_add_ps(fjy1,ty);
527 fjz1 = _mm_add_ps(fjz1,tz);
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
533 r22 = _mm_mul_ps(rsq22,rinv22);
535 /* Calculate table index by multiplying r with table scale and truncate to integer */
536 rt = _mm_mul_ps(r22,vftabscale);
537 vfitab = _mm_cvttps_epi32(rt);
538 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
539 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
541 /* CUBIC SPLINE TABLE ELECTROSTATICS */
542 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
543 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
544 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
545 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
546 _MM_TRANSPOSE4_PS(Y,F,G,H);
547 Heps = _mm_mul_ps(vfeps,H);
548 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
549 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
550 velec = _mm_mul_ps(qq22,VV);
551 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
552 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velecsum = _mm_add_ps(velecsum,velec);
559 /* Calculate temporary vectorial force */
560 tx = _mm_mul_ps(fscal,dx22);
561 ty = _mm_mul_ps(fscal,dy22);
562 tz = _mm_mul_ps(fscal,dz22);
564 /* Update vectorial force */
565 fix2 = _mm_add_ps(fix2,tx);
566 fiy2 = _mm_add_ps(fiy2,ty);
567 fiz2 = _mm_add_ps(fiz2,tz);
569 fjx2 = _mm_add_ps(fjx2,tx);
570 fjy2 = _mm_add_ps(fjy2,ty);
571 fjz2 = _mm_add_ps(fjz2,tz);
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 r23 = _mm_mul_ps(rsq23,rinv23);
579 /* Calculate table index by multiplying r with table scale and truncate to integer */
580 rt = _mm_mul_ps(r23,vftabscale);
581 vfitab = _mm_cvttps_epi32(rt);
582 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
583 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
585 /* CUBIC SPLINE TABLE ELECTROSTATICS */
586 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
587 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
588 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
589 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
590 _MM_TRANSPOSE4_PS(Y,F,G,H);
591 Heps = _mm_mul_ps(vfeps,H);
592 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
593 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
594 velec = _mm_mul_ps(qq23,VV);
595 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
596 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
598 /* Update potential sum for this i atom from the interaction with this j atom. */
599 velecsum = _mm_add_ps(velecsum,velec);
603 /* Calculate temporary vectorial force */
604 tx = _mm_mul_ps(fscal,dx23);
605 ty = _mm_mul_ps(fscal,dy23);
606 tz = _mm_mul_ps(fscal,dz23);
608 /* Update vectorial force */
609 fix2 = _mm_add_ps(fix2,tx);
610 fiy2 = _mm_add_ps(fiy2,ty);
611 fiz2 = _mm_add_ps(fiz2,tz);
613 fjx3 = _mm_add_ps(fjx3,tx);
614 fjy3 = _mm_add_ps(fjy3,ty);
615 fjz3 = _mm_add_ps(fjz3,tz);
617 /**************************
618 * CALCULATE INTERACTIONS *
619 **************************/
621 r31 = _mm_mul_ps(rsq31,rinv31);
623 /* Calculate table index by multiplying r with table scale and truncate to integer */
624 rt = _mm_mul_ps(r31,vftabscale);
625 vfitab = _mm_cvttps_epi32(rt);
626 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
627 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
629 /* CUBIC SPLINE TABLE ELECTROSTATICS */
630 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
631 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
632 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
633 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
634 _MM_TRANSPOSE4_PS(Y,F,G,H);
635 Heps = _mm_mul_ps(vfeps,H);
636 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
637 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
638 velec = _mm_mul_ps(qq31,VV);
639 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
640 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
642 /* Update potential sum for this i atom from the interaction with this j atom. */
643 velecsum = _mm_add_ps(velecsum,velec);
647 /* Calculate temporary vectorial force */
648 tx = _mm_mul_ps(fscal,dx31);
649 ty = _mm_mul_ps(fscal,dy31);
650 tz = _mm_mul_ps(fscal,dz31);
652 /* Update vectorial force */
653 fix3 = _mm_add_ps(fix3,tx);
654 fiy3 = _mm_add_ps(fiy3,ty);
655 fiz3 = _mm_add_ps(fiz3,tz);
657 fjx1 = _mm_add_ps(fjx1,tx);
658 fjy1 = _mm_add_ps(fjy1,ty);
659 fjz1 = _mm_add_ps(fjz1,tz);
661 /**************************
662 * CALCULATE INTERACTIONS *
663 **************************/
665 r32 = _mm_mul_ps(rsq32,rinv32);
667 /* Calculate table index by multiplying r with table scale and truncate to integer */
668 rt = _mm_mul_ps(r32,vftabscale);
669 vfitab = _mm_cvttps_epi32(rt);
670 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
671 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
673 /* CUBIC SPLINE TABLE ELECTROSTATICS */
674 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
675 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
676 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
677 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
678 _MM_TRANSPOSE4_PS(Y,F,G,H);
679 Heps = _mm_mul_ps(vfeps,H);
680 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
681 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
682 velec = _mm_mul_ps(qq32,VV);
683 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
684 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
686 /* Update potential sum for this i atom from the interaction with this j atom. */
687 velecsum = _mm_add_ps(velecsum,velec);
691 /* Calculate temporary vectorial force */
692 tx = _mm_mul_ps(fscal,dx32);
693 ty = _mm_mul_ps(fscal,dy32);
694 tz = _mm_mul_ps(fscal,dz32);
696 /* Update vectorial force */
697 fix3 = _mm_add_ps(fix3,tx);
698 fiy3 = _mm_add_ps(fiy3,ty);
699 fiz3 = _mm_add_ps(fiz3,tz);
701 fjx2 = _mm_add_ps(fjx2,tx);
702 fjy2 = _mm_add_ps(fjy2,ty);
703 fjz2 = _mm_add_ps(fjz2,tz);
705 /**************************
706 * CALCULATE INTERACTIONS *
707 **************************/
709 r33 = _mm_mul_ps(rsq33,rinv33);
711 /* Calculate table index by multiplying r with table scale and truncate to integer */
712 rt = _mm_mul_ps(r33,vftabscale);
713 vfitab = _mm_cvttps_epi32(rt);
714 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
715 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
717 /* CUBIC SPLINE TABLE ELECTROSTATICS */
718 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
719 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
720 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
721 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
722 _MM_TRANSPOSE4_PS(Y,F,G,H);
723 Heps = _mm_mul_ps(vfeps,H);
724 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
725 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
726 velec = _mm_mul_ps(qq33,VV);
727 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
728 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
730 /* Update potential sum for this i atom from the interaction with this j atom. */
731 velecsum = _mm_add_ps(velecsum,velec);
735 /* Calculate temporary vectorial force */
736 tx = _mm_mul_ps(fscal,dx33);
737 ty = _mm_mul_ps(fscal,dy33);
738 tz = _mm_mul_ps(fscal,dz33);
740 /* Update vectorial force */
741 fix3 = _mm_add_ps(fix3,tx);
742 fiy3 = _mm_add_ps(fiy3,ty);
743 fiz3 = _mm_add_ps(fiz3,tz);
745 fjx3 = _mm_add_ps(fjx3,tx);
746 fjy3 = _mm_add_ps(fjy3,ty);
747 fjz3 = _mm_add_ps(fjz3,tz);
749 fjptrA = f+j_coord_offsetA;
750 fjptrB = f+j_coord_offsetB;
751 fjptrC = f+j_coord_offsetC;
752 fjptrD = f+j_coord_offsetD;
754 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
755 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
756 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
758 /* Inner loop uses 446 flops */
764 /* Get j neighbor index, and coordinate index */
765 jnrlistA = jjnr[jidx];
766 jnrlistB = jjnr[jidx+1];
767 jnrlistC = jjnr[jidx+2];
768 jnrlistD = jjnr[jidx+3];
769 /* Sign of each element will be negative for non-real atoms.
770 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
771 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
773 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
774 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
775 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
776 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
777 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
778 j_coord_offsetA = DIM*jnrA;
779 j_coord_offsetB = DIM*jnrB;
780 j_coord_offsetC = DIM*jnrC;
781 j_coord_offsetD = DIM*jnrD;
783 /* load j atom coordinates */
784 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
785 x+j_coord_offsetC,x+j_coord_offsetD,
786 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
787 &jy2,&jz2,&jx3,&jy3,&jz3);
789 /* Calculate displacement vector */
790 dx00 = _mm_sub_ps(ix0,jx0);
791 dy00 = _mm_sub_ps(iy0,jy0);
792 dz00 = _mm_sub_ps(iz0,jz0);
793 dx11 = _mm_sub_ps(ix1,jx1);
794 dy11 = _mm_sub_ps(iy1,jy1);
795 dz11 = _mm_sub_ps(iz1,jz1);
796 dx12 = _mm_sub_ps(ix1,jx2);
797 dy12 = _mm_sub_ps(iy1,jy2);
798 dz12 = _mm_sub_ps(iz1,jz2);
799 dx13 = _mm_sub_ps(ix1,jx3);
800 dy13 = _mm_sub_ps(iy1,jy3);
801 dz13 = _mm_sub_ps(iz1,jz3);
802 dx21 = _mm_sub_ps(ix2,jx1);
803 dy21 = _mm_sub_ps(iy2,jy1);
804 dz21 = _mm_sub_ps(iz2,jz1);
805 dx22 = _mm_sub_ps(ix2,jx2);
806 dy22 = _mm_sub_ps(iy2,jy2);
807 dz22 = _mm_sub_ps(iz2,jz2);
808 dx23 = _mm_sub_ps(ix2,jx3);
809 dy23 = _mm_sub_ps(iy2,jy3);
810 dz23 = _mm_sub_ps(iz2,jz3);
811 dx31 = _mm_sub_ps(ix3,jx1);
812 dy31 = _mm_sub_ps(iy3,jy1);
813 dz31 = _mm_sub_ps(iz3,jz1);
814 dx32 = _mm_sub_ps(ix3,jx2);
815 dy32 = _mm_sub_ps(iy3,jy2);
816 dz32 = _mm_sub_ps(iz3,jz2);
817 dx33 = _mm_sub_ps(ix3,jx3);
818 dy33 = _mm_sub_ps(iy3,jy3);
819 dz33 = _mm_sub_ps(iz3,jz3);
821 /* Calculate squared distance and things based on it */
822 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
823 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
824 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
825 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
826 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
827 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
828 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
829 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
830 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
831 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
833 rinv00 = gmx_mm_invsqrt_ps(rsq00);
834 rinv11 = gmx_mm_invsqrt_ps(rsq11);
835 rinv12 = gmx_mm_invsqrt_ps(rsq12);
836 rinv13 = gmx_mm_invsqrt_ps(rsq13);
837 rinv21 = gmx_mm_invsqrt_ps(rsq21);
838 rinv22 = gmx_mm_invsqrt_ps(rsq22);
839 rinv23 = gmx_mm_invsqrt_ps(rsq23);
840 rinv31 = gmx_mm_invsqrt_ps(rsq31);
841 rinv32 = gmx_mm_invsqrt_ps(rsq32);
842 rinv33 = gmx_mm_invsqrt_ps(rsq33);
844 fjx0 = _mm_setzero_ps();
845 fjy0 = _mm_setzero_ps();
846 fjz0 = _mm_setzero_ps();
847 fjx1 = _mm_setzero_ps();
848 fjy1 = _mm_setzero_ps();
849 fjz1 = _mm_setzero_ps();
850 fjx2 = _mm_setzero_ps();
851 fjy2 = _mm_setzero_ps();
852 fjz2 = _mm_setzero_ps();
853 fjx3 = _mm_setzero_ps();
854 fjy3 = _mm_setzero_ps();
855 fjz3 = _mm_setzero_ps();
857 /**************************
858 * CALCULATE INTERACTIONS *
859 **************************/
861 r00 = _mm_mul_ps(rsq00,rinv00);
862 r00 = _mm_andnot_ps(dummy_mask,r00);
864 /* Calculate table index by multiplying r with table scale and truncate to integer */
865 rt = _mm_mul_ps(r00,vftabscale);
866 vfitab = _mm_cvttps_epi32(rt);
867 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
868 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
870 /* CUBIC SPLINE TABLE DISPERSION */
871 vfitab = _mm_add_epi32(vfitab,ifour);
872 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
873 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
874 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
875 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
876 _MM_TRANSPOSE4_PS(Y,F,G,H);
877 Heps = _mm_mul_ps(vfeps,H);
878 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
879 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
880 vvdw6 = _mm_mul_ps(c6_00,VV);
881 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
882 fvdw6 = _mm_mul_ps(c6_00,FF);
884 /* CUBIC SPLINE TABLE REPULSION */
885 vfitab = _mm_add_epi32(vfitab,ifour);
886 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
887 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
888 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
889 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
890 _MM_TRANSPOSE4_PS(Y,F,G,H);
891 Heps = _mm_mul_ps(vfeps,H);
892 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
893 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
894 vvdw12 = _mm_mul_ps(c12_00,VV);
895 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
896 fvdw12 = _mm_mul_ps(c12_00,FF);
897 vvdw = _mm_add_ps(vvdw12,vvdw6);
898 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
900 /* Update potential sum for this i atom from the interaction with this j atom. */
901 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
902 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
906 fscal = _mm_andnot_ps(dummy_mask,fscal);
908 /* Calculate temporary vectorial force */
909 tx = _mm_mul_ps(fscal,dx00);
910 ty = _mm_mul_ps(fscal,dy00);
911 tz = _mm_mul_ps(fscal,dz00);
913 /* Update vectorial force */
914 fix0 = _mm_add_ps(fix0,tx);
915 fiy0 = _mm_add_ps(fiy0,ty);
916 fiz0 = _mm_add_ps(fiz0,tz);
918 fjx0 = _mm_add_ps(fjx0,tx);
919 fjy0 = _mm_add_ps(fjy0,ty);
920 fjz0 = _mm_add_ps(fjz0,tz);
922 /**************************
923 * CALCULATE INTERACTIONS *
924 **************************/
926 r11 = _mm_mul_ps(rsq11,rinv11);
927 r11 = _mm_andnot_ps(dummy_mask,r11);
929 /* Calculate table index by multiplying r with table scale and truncate to integer */
930 rt = _mm_mul_ps(r11,vftabscale);
931 vfitab = _mm_cvttps_epi32(rt);
932 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
933 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
935 /* CUBIC SPLINE TABLE ELECTROSTATICS */
936 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
937 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
938 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
939 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
940 _MM_TRANSPOSE4_PS(Y,F,G,H);
941 Heps = _mm_mul_ps(vfeps,H);
942 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
943 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
944 velec = _mm_mul_ps(qq11,VV);
945 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
946 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
948 /* Update potential sum for this i atom from the interaction with this j atom. */
949 velec = _mm_andnot_ps(dummy_mask,velec);
950 velecsum = _mm_add_ps(velecsum,velec);
954 fscal = _mm_andnot_ps(dummy_mask,fscal);
956 /* Calculate temporary vectorial force */
957 tx = _mm_mul_ps(fscal,dx11);
958 ty = _mm_mul_ps(fscal,dy11);
959 tz = _mm_mul_ps(fscal,dz11);
961 /* Update vectorial force */
962 fix1 = _mm_add_ps(fix1,tx);
963 fiy1 = _mm_add_ps(fiy1,ty);
964 fiz1 = _mm_add_ps(fiz1,tz);
966 fjx1 = _mm_add_ps(fjx1,tx);
967 fjy1 = _mm_add_ps(fjy1,ty);
968 fjz1 = _mm_add_ps(fjz1,tz);
970 /**************************
971 * CALCULATE INTERACTIONS *
972 **************************/
974 r12 = _mm_mul_ps(rsq12,rinv12);
975 r12 = _mm_andnot_ps(dummy_mask,r12);
977 /* Calculate table index by multiplying r with table scale and truncate to integer */
978 rt = _mm_mul_ps(r12,vftabscale);
979 vfitab = _mm_cvttps_epi32(rt);
980 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
981 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
983 /* CUBIC SPLINE TABLE ELECTROSTATICS */
984 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
985 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
986 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
987 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
988 _MM_TRANSPOSE4_PS(Y,F,G,H);
989 Heps = _mm_mul_ps(vfeps,H);
990 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
991 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
992 velec = _mm_mul_ps(qq12,VV);
993 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
994 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
996 /* Update potential sum for this i atom from the interaction with this j atom. */
997 velec = _mm_andnot_ps(dummy_mask,velec);
998 velecsum = _mm_add_ps(velecsum,velec);
1002 fscal = _mm_andnot_ps(dummy_mask,fscal);
1004 /* Calculate temporary vectorial force */
1005 tx = _mm_mul_ps(fscal,dx12);
1006 ty = _mm_mul_ps(fscal,dy12);
1007 tz = _mm_mul_ps(fscal,dz12);
1009 /* Update vectorial force */
1010 fix1 = _mm_add_ps(fix1,tx);
1011 fiy1 = _mm_add_ps(fiy1,ty);
1012 fiz1 = _mm_add_ps(fiz1,tz);
1014 fjx2 = _mm_add_ps(fjx2,tx);
1015 fjy2 = _mm_add_ps(fjy2,ty);
1016 fjz2 = _mm_add_ps(fjz2,tz);
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1022 r13 = _mm_mul_ps(rsq13,rinv13);
1023 r13 = _mm_andnot_ps(dummy_mask,r13);
1025 /* Calculate table index by multiplying r with table scale and truncate to integer */
1026 rt = _mm_mul_ps(r13,vftabscale);
1027 vfitab = _mm_cvttps_epi32(rt);
1028 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1029 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1031 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1032 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1033 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1034 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1035 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1036 _MM_TRANSPOSE4_PS(Y,F,G,H);
1037 Heps = _mm_mul_ps(vfeps,H);
1038 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1039 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1040 velec = _mm_mul_ps(qq13,VV);
1041 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1042 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1044 /* Update potential sum for this i atom from the interaction with this j atom. */
1045 velec = _mm_andnot_ps(dummy_mask,velec);
1046 velecsum = _mm_add_ps(velecsum,velec);
1050 fscal = _mm_andnot_ps(dummy_mask,fscal);
1052 /* Calculate temporary vectorial force */
1053 tx = _mm_mul_ps(fscal,dx13);
1054 ty = _mm_mul_ps(fscal,dy13);
1055 tz = _mm_mul_ps(fscal,dz13);
1057 /* Update vectorial force */
1058 fix1 = _mm_add_ps(fix1,tx);
1059 fiy1 = _mm_add_ps(fiy1,ty);
1060 fiz1 = _mm_add_ps(fiz1,tz);
1062 fjx3 = _mm_add_ps(fjx3,tx);
1063 fjy3 = _mm_add_ps(fjy3,ty);
1064 fjz3 = _mm_add_ps(fjz3,tz);
1066 /**************************
1067 * CALCULATE INTERACTIONS *
1068 **************************/
1070 r21 = _mm_mul_ps(rsq21,rinv21);
1071 r21 = _mm_andnot_ps(dummy_mask,r21);
1073 /* Calculate table index by multiplying r with table scale and truncate to integer */
1074 rt = _mm_mul_ps(r21,vftabscale);
1075 vfitab = _mm_cvttps_epi32(rt);
1076 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1077 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1079 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1080 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1081 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1082 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1083 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1084 _MM_TRANSPOSE4_PS(Y,F,G,H);
1085 Heps = _mm_mul_ps(vfeps,H);
1086 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1087 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1088 velec = _mm_mul_ps(qq21,VV);
1089 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1090 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1092 /* Update potential sum for this i atom from the interaction with this j atom. */
1093 velec = _mm_andnot_ps(dummy_mask,velec);
1094 velecsum = _mm_add_ps(velecsum,velec);
1098 fscal = _mm_andnot_ps(dummy_mask,fscal);
1100 /* Calculate temporary vectorial force */
1101 tx = _mm_mul_ps(fscal,dx21);
1102 ty = _mm_mul_ps(fscal,dy21);
1103 tz = _mm_mul_ps(fscal,dz21);
1105 /* Update vectorial force */
1106 fix2 = _mm_add_ps(fix2,tx);
1107 fiy2 = _mm_add_ps(fiy2,ty);
1108 fiz2 = _mm_add_ps(fiz2,tz);
1110 fjx1 = _mm_add_ps(fjx1,tx);
1111 fjy1 = _mm_add_ps(fjy1,ty);
1112 fjz1 = _mm_add_ps(fjz1,tz);
1114 /**************************
1115 * CALCULATE INTERACTIONS *
1116 **************************/
1118 r22 = _mm_mul_ps(rsq22,rinv22);
1119 r22 = _mm_andnot_ps(dummy_mask,r22);
1121 /* Calculate table index by multiplying r with table scale and truncate to integer */
1122 rt = _mm_mul_ps(r22,vftabscale);
1123 vfitab = _mm_cvttps_epi32(rt);
1124 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1125 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1127 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1128 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1129 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1130 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1131 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1132 _MM_TRANSPOSE4_PS(Y,F,G,H);
1133 Heps = _mm_mul_ps(vfeps,H);
1134 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1135 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1136 velec = _mm_mul_ps(qq22,VV);
1137 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1138 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1140 /* Update potential sum for this i atom from the interaction with this j atom. */
1141 velec = _mm_andnot_ps(dummy_mask,velec);
1142 velecsum = _mm_add_ps(velecsum,velec);
1146 fscal = _mm_andnot_ps(dummy_mask,fscal);
1148 /* Calculate temporary vectorial force */
1149 tx = _mm_mul_ps(fscal,dx22);
1150 ty = _mm_mul_ps(fscal,dy22);
1151 tz = _mm_mul_ps(fscal,dz22);
1153 /* Update vectorial force */
1154 fix2 = _mm_add_ps(fix2,tx);
1155 fiy2 = _mm_add_ps(fiy2,ty);
1156 fiz2 = _mm_add_ps(fiz2,tz);
1158 fjx2 = _mm_add_ps(fjx2,tx);
1159 fjy2 = _mm_add_ps(fjy2,ty);
1160 fjz2 = _mm_add_ps(fjz2,tz);
1162 /**************************
1163 * CALCULATE INTERACTIONS *
1164 **************************/
1166 r23 = _mm_mul_ps(rsq23,rinv23);
1167 r23 = _mm_andnot_ps(dummy_mask,r23);
1169 /* Calculate table index by multiplying r with table scale and truncate to integer */
1170 rt = _mm_mul_ps(r23,vftabscale);
1171 vfitab = _mm_cvttps_epi32(rt);
1172 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1173 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1175 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1176 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1177 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1178 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1179 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1180 _MM_TRANSPOSE4_PS(Y,F,G,H);
1181 Heps = _mm_mul_ps(vfeps,H);
1182 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1183 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1184 velec = _mm_mul_ps(qq23,VV);
1185 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1186 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1188 /* Update potential sum for this i atom from the interaction with this j atom. */
1189 velec = _mm_andnot_ps(dummy_mask,velec);
1190 velecsum = _mm_add_ps(velecsum,velec);
1194 fscal = _mm_andnot_ps(dummy_mask,fscal);
1196 /* Calculate temporary vectorial force */
1197 tx = _mm_mul_ps(fscal,dx23);
1198 ty = _mm_mul_ps(fscal,dy23);
1199 tz = _mm_mul_ps(fscal,dz23);
1201 /* Update vectorial force */
1202 fix2 = _mm_add_ps(fix2,tx);
1203 fiy2 = _mm_add_ps(fiy2,ty);
1204 fiz2 = _mm_add_ps(fiz2,tz);
1206 fjx3 = _mm_add_ps(fjx3,tx);
1207 fjy3 = _mm_add_ps(fjy3,ty);
1208 fjz3 = _mm_add_ps(fjz3,tz);
1210 /**************************
1211 * CALCULATE INTERACTIONS *
1212 **************************/
1214 r31 = _mm_mul_ps(rsq31,rinv31);
1215 r31 = _mm_andnot_ps(dummy_mask,r31);
1217 /* Calculate table index by multiplying r with table scale and truncate to integer */
1218 rt = _mm_mul_ps(r31,vftabscale);
1219 vfitab = _mm_cvttps_epi32(rt);
1220 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1221 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1223 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1224 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1225 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1226 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1227 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1228 _MM_TRANSPOSE4_PS(Y,F,G,H);
1229 Heps = _mm_mul_ps(vfeps,H);
1230 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1231 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1232 velec = _mm_mul_ps(qq31,VV);
1233 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1234 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1236 /* Update potential sum for this i atom from the interaction with this j atom. */
1237 velec = _mm_andnot_ps(dummy_mask,velec);
1238 velecsum = _mm_add_ps(velecsum,velec);
1242 fscal = _mm_andnot_ps(dummy_mask,fscal);
1244 /* Calculate temporary vectorial force */
1245 tx = _mm_mul_ps(fscal,dx31);
1246 ty = _mm_mul_ps(fscal,dy31);
1247 tz = _mm_mul_ps(fscal,dz31);
1249 /* Update vectorial force */
1250 fix3 = _mm_add_ps(fix3,tx);
1251 fiy3 = _mm_add_ps(fiy3,ty);
1252 fiz3 = _mm_add_ps(fiz3,tz);
1254 fjx1 = _mm_add_ps(fjx1,tx);
1255 fjy1 = _mm_add_ps(fjy1,ty);
1256 fjz1 = _mm_add_ps(fjz1,tz);
1258 /**************************
1259 * CALCULATE INTERACTIONS *
1260 **************************/
1262 r32 = _mm_mul_ps(rsq32,rinv32);
1263 r32 = _mm_andnot_ps(dummy_mask,r32);
1265 /* Calculate table index by multiplying r with table scale and truncate to integer */
1266 rt = _mm_mul_ps(r32,vftabscale);
1267 vfitab = _mm_cvttps_epi32(rt);
1268 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1269 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1271 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1272 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1273 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1274 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1275 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1276 _MM_TRANSPOSE4_PS(Y,F,G,H);
1277 Heps = _mm_mul_ps(vfeps,H);
1278 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1279 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1280 velec = _mm_mul_ps(qq32,VV);
1281 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1282 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1284 /* Update potential sum for this i atom from the interaction with this j atom. */
1285 velec = _mm_andnot_ps(dummy_mask,velec);
1286 velecsum = _mm_add_ps(velecsum,velec);
1290 fscal = _mm_andnot_ps(dummy_mask,fscal);
1292 /* Calculate temporary vectorial force */
1293 tx = _mm_mul_ps(fscal,dx32);
1294 ty = _mm_mul_ps(fscal,dy32);
1295 tz = _mm_mul_ps(fscal,dz32);
1297 /* Update vectorial force */
1298 fix3 = _mm_add_ps(fix3,tx);
1299 fiy3 = _mm_add_ps(fiy3,ty);
1300 fiz3 = _mm_add_ps(fiz3,tz);
1302 fjx2 = _mm_add_ps(fjx2,tx);
1303 fjy2 = _mm_add_ps(fjy2,ty);
1304 fjz2 = _mm_add_ps(fjz2,tz);
1306 /**************************
1307 * CALCULATE INTERACTIONS *
1308 **************************/
1310 r33 = _mm_mul_ps(rsq33,rinv33);
1311 r33 = _mm_andnot_ps(dummy_mask,r33);
1313 /* Calculate table index by multiplying r with table scale and truncate to integer */
1314 rt = _mm_mul_ps(r33,vftabscale);
1315 vfitab = _mm_cvttps_epi32(rt);
1316 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1317 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1319 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1320 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1321 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1322 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1323 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1324 _MM_TRANSPOSE4_PS(Y,F,G,H);
1325 Heps = _mm_mul_ps(vfeps,H);
1326 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1327 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1328 velec = _mm_mul_ps(qq33,VV);
1329 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1330 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1332 /* Update potential sum for this i atom from the interaction with this j atom. */
1333 velec = _mm_andnot_ps(dummy_mask,velec);
1334 velecsum = _mm_add_ps(velecsum,velec);
1338 fscal = _mm_andnot_ps(dummy_mask,fscal);
1340 /* Calculate temporary vectorial force */
1341 tx = _mm_mul_ps(fscal,dx33);
1342 ty = _mm_mul_ps(fscal,dy33);
1343 tz = _mm_mul_ps(fscal,dz33);
1345 /* Update vectorial force */
1346 fix3 = _mm_add_ps(fix3,tx);
1347 fiy3 = _mm_add_ps(fiy3,ty);
1348 fiz3 = _mm_add_ps(fiz3,tz);
1350 fjx3 = _mm_add_ps(fjx3,tx);
1351 fjy3 = _mm_add_ps(fjy3,ty);
1352 fjz3 = _mm_add_ps(fjz3,tz);
1354 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1355 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1356 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1357 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1359 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1360 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1361 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1363 /* Inner loop uses 456 flops */
1366 /* End of innermost loop */
1368 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1369 f+i_coord_offset,fshift+i_shift_offset);
1372 /* Update potential energies */
1373 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1374 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1376 /* Increment number of inner iterations */
1377 inneriter += j_index_end - j_index_start;
1379 /* Outer loop uses 26 flops */
1382 /* Increment number of outer iterations */
1385 /* Update outer/inner flops */
1387 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*456);
1390 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sse2_single
1391 * Electrostatics interaction: CubicSplineTable
1392 * VdW interaction: CubicSplineTable
1393 * Geometry: Water4-Water4
1394 * Calculate force/pot: Force
1397 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sse2_single
1398 (t_nblist * gmx_restrict nlist,
1399 rvec * gmx_restrict xx,
1400 rvec * gmx_restrict ff,
1401 t_forcerec * gmx_restrict fr,
1402 t_mdatoms * gmx_restrict mdatoms,
1403 nb_kernel_data_t * gmx_restrict kernel_data,
1404 t_nrnb * gmx_restrict nrnb)
1406 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1407 * just 0 for non-waters.
1408 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1409 * jnr indices corresponding to data put in the four positions in the SIMD register.
1411 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1412 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1413 int jnrA,jnrB,jnrC,jnrD;
1414 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1415 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1416 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1417 real rcutoff_scalar;
1418 real *shiftvec,*fshift,*x,*f;
1419 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1420 real scratch[4*DIM];
1421 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1423 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1425 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1427 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1429 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1430 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1431 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1432 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1433 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1434 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1435 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1436 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1437 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1438 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1439 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1440 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1441 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1442 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1443 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1444 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1445 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1446 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1447 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1448 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1451 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1454 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1455 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1457 __m128i ifour = _mm_set1_epi32(4);
1458 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1460 __m128 dummy_mask,cutoff_mask;
1461 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1462 __m128 one = _mm_set1_ps(1.0);
1463 __m128 two = _mm_set1_ps(2.0);
1469 jindex = nlist->jindex;
1471 shiftidx = nlist->shift;
1473 shiftvec = fr->shift_vec[0];
1474 fshift = fr->fshift[0];
1475 facel = _mm_set1_ps(fr->epsfac);
1476 charge = mdatoms->chargeA;
1477 nvdwtype = fr->ntype;
1478 vdwparam = fr->nbfp;
1479 vdwtype = mdatoms->typeA;
1481 vftab = kernel_data->table_elec_vdw->data;
1482 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
1484 /* Setup water-specific parameters */
1485 inr = nlist->iinr[0];
1486 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1487 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1488 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1489 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1491 jq1 = _mm_set1_ps(charge[inr+1]);
1492 jq2 = _mm_set1_ps(charge[inr+2]);
1493 jq3 = _mm_set1_ps(charge[inr+3]);
1494 vdwjidx0A = 2*vdwtype[inr+0];
1495 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1496 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1497 qq11 = _mm_mul_ps(iq1,jq1);
1498 qq12 = _mm_mul_ps(iq1,jq2);
1499 qq13 = _mm_mul_ps(iq1,jq3);
1500 qq21 = _mm_mul_ps(iq2,jq1);
1501 qq22 = _mm_mul_ps(iq2,jq2);
1502 qq23 = _mm_mul_ps(iq2,jq3);
1503 qq31 = _mm_mul_ps(iq3,jq1);
1504 qq32 = _mm_mul_ps(iq3,jq2);
1505 qq33 = _mm_mul_ps(iq3,jq3);
1507 /* Avoid stupid compiler warnings */
1508 jnrA = jnrB = jnrC = jnrD = 0;
1509 j_coord_offsetA = 0;
1510 j_coord_offsetB = 0;
1511 j_coord_offsetC = 0;
1512 j_coord_offsetD = 0;
1517 for(iidx=0;iidx<4*DIM;iidx++)
1519 scratch[iidx] = 0.0;
1522 /* Start outer loop over neighborlists */
1523 for(iidx=0; iidx<nri; iidx++)
1525 /* Load shift vector for this list */
1526 i_shift_offset = DIM*shiftidx[iidx];
1528 /* Load limits for loop over neighbors */
1529 j_index_start = jindex[iidx];
1530 j_index_end = jindex[iidx+1];
1532 /* Get outer coordinate index */
1534 i_coord_offset = DIM*inr;
1536 /* Load i particle coords and add shift vector */
1537 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1538 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1540 fix0 = _mm_setzero_ps();
1541 fiy0 = _mm_setzero_ps();
1542 fiz0 = _mm_setzero_ps();
1543 fix1 = _mm_setzero_ps();
1544 fiy1 = _mm_setzero_ps();
1545 fiz1 = _mm_setzero_ps();
1546 fix2 = _mm_setzero_ps();
1547 fiy2 = _mm_setzero_ps();
1548 fiz2 = _mm_setzero_ps();
1549 fix3 = _mm_setzero_ps();
1550 fiy3 = _mm_setzero_ps();
1551 fiz3 = _mm_setzero_ps();
1553 /* Start inner kernel loop */
1554 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1557 /* Get j neighbor index, and coordinate index */
1559 jnrB = jjnr[jidx+1];
1560 jnrC = jjnr[jidx+2];
1561 jnrD = jjnr[jidx+3];
1562 j_coord_offsetA = DIM*jnrA;
1563 j_coord_offsetB = DIM*jnrB;
1564 j_coord_offsetC = DIM*jnrC;
1565 j_coord_offsetD = DIM*jnrD;
1567 /* load j atom coordinates */
1568 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1569 x+j_coord_offsetC,x+j_coord_offsetD,
1570 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1571 &jy2,&jz2,&jx3,&jy3,&jz3);
1573 /* Calculate displacement vector */
1574 dx00 = _mm_sub_ps(ix0,jx0);
1575 dy00 = _mm_sub_ps(iy0,jy0);
1576 dz00 = _mm_sub_ps(iz0,jz0);
1577 dx11 = _mm_sub_ps(ix1,jx1);
1578 dy11 = _mm_sub_ps(iy1,jy1);
1579 dz11 = _mm_sub_ps(iz1,jz1);
1580 dx12 = _mm_sub_ps(ix1,jx2);
1581 dy12 = _mm_sub_ps(iy1,jy2);
1582 dz12 = _mm_sub_ps(iz1,jz2);
1583 dx13 = _mm_sub_ps(ix1,jx3);
1584 dy13 = _mm_sub_ps(iy1,jy3);
1585 dz13 = _mm_sub_ps(iz1,jz3);
1586 dx21 = _mm_sub_ps(ix2,jx1);
1587 dy21 = _mm_sub_ps(iy2,jy1);
1588 dz21 = _mm_sub_ps(iz2,jz1);
1589 dx22 = _mm_sub_ps(ix2,jx2);
1590 dy22 = _mm_sub_ps(iy2,jy2);
1591 dz22 = _mm_sub_ps(iz2,jz2);
1592 dx23 = _mm_sub_ps(ix2,jx3);
1593 dy23 = _mm_sub_ps(iy2,jy3);
1594 dz23 = _mm_sub_ps(iz2,jz3);
1595 dx31 = _mm_sub_ps(ix3,jx1);
1596 dy31 = _mm_sub_ps(iy3,jy1);
1597 dz31 = _mm_sub_ps(iz3,jz1);
1598 dx32 = _mm_sub_ps(ix3,jx2);
1599 dy32 = _mm_sub_ps(iy3,jy2);
1600 dz32 = _mm_sub_ps(iz3,jz2);
1601 dx33 = _mm_sub_ps(ix3,jx3);
1602 dy33 = _mm_sub_ps(iy3,jy3);
1603 dz33 = _mm_sub_ps(iz3,jz3);
1605 /* Calculate squared distance and things based on it */
1606 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1607 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1608 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1609 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1610 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1611 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1612 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1613 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1614 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1615 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1617 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1618 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1619 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1620 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1621 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1622 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1623 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1624 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1625 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1626 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1628 fjx0 = _mm_setzero_ps();
1629 fjy0 = _mm_setzero_ps();
1630 fjz0 = _mm_setzero_ps();
1631 fjx1 = _mm_setzero_ps();
1632 fjy1 = _mm_setzero_ps();
1633 fjz1 = _mm_setzero_ps();
1634 fjx2 = _mm_setzero_ps();
1635 fjy2 = _mm_setzero_ps();
1636 fjz2 = _mm_setzero_ps();
1637 fjx3 = _mm_setzero_ps();
1638 fjy3 = _mm_setzero_ps();
1639 fjz3 = _mm_setzero_ps();
1641 /**************************
1642 * CALCULATE INTERACTIONS *
1643 **************************/
1645 r00 = _mm_mul_ps(rsq00,rinv00);
1647 /* Calculate table index by multiplying r with table scale and truncate to integer */
1648 rt = _mm_mul_ps(r00,vftabscale);
1649 vfitab = _mm_cvttps_epi32(rt);
1650 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1651 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1653 /* CUBIC SPLINE TABLE DISPERSION */
1654 vfitab = _mm_add_epi32(vfitab,ifour);
1655 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1656 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1657 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1658 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1659 _MM_TRANSPOSE4_PS(Y,F,G,H);
1660 Heps = _mm_mul_ps(vfeps,H);
1661 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1662 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1663 fvdw6 = _mm_mul_ps(c6_00,FF);
1665 /* CUBIC SPLINE TABLE REPULSION */
1666 vfitab = _mm_add_epi32(vfitab,ifour);
1667 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1668 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1669 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1670 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1671 _MM_TRANSPOSE4_PS(Y,F,G,H);
1672 Heps = _mm_mul_ps(vfeps,H);
1673 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1674 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1675 fvdw12 = _mm_mul_ps(c12_00,FF);
1676 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1680 /* Calculate temporary vectorial force */
1681 tx = _mm_mul_ps(fscal,dx00);
1682 ty = _mm_mul_ps(fscal,dy00);
1683 tz = _mm_mul_ps(fscal,dz00);
1685 /* Update vectorial force */
1686 fix0 = _mm_add_ps(fix0,tx);
1687 fiy0 = _mm_add_ps(fiy0,ty);
1688 fiz0 = _mm_add_ps(fiz0,tz);
1690 fjx0 = _mm_add_ps(fjx0,tx);
1691 fjy0 = _mm_add_ps(fjy0,ty);
1692 fjz0 = _mm_add_ps(fjz0,tz);
1694 /**************************
1695 * CALCULATE INTERACTIONS *
1696 **************************/
1698 r11 = _mm_mul_ps(rsq11,rinv11);
1700 /* Calculate table index by multiplying r with table scale and truncate to integer */
1701 rt = _mm_mul_ps(r11,vftabscale);
1702 vfitab = _mm_cvttps_epi32(rt);
1703 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1704 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1706 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1707 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1708 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1709 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1710 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1711 _MM_TRANSPOSE4_PS(Y,F,G,H);
1712 Heps = _mm_mul_ps(vfeps,H);
1713 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1714 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1715 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1719 /* Calculate temporary vectorial force */
1720 tx = _mm_mul_ps(fscal,dx11);
1721 ty = _mm_mul_ps(fscal,dy11);
1722 tz = _mm_mul_ps(fscal,dz11);
1724 /* Update vectorial force */
1725 fix1 = _mm_add_ps(fix1,tx);
1726 fiy1 = _mm_add_ps(fiy1,ty);
1727 fiz1 = _mm_add_ps(fiz1,tz);
1729 fjx1 = _mm_add_ps(fjx1,tx);
1730 fjy1 = _mm_add_ps(fjy1,ty);
1731 fjz1 = _mm_add_ps(fjz1,tz);
1733 /**************************
1734 * CALCULATE INTERACTIONS *
1735 **************************/
1737 r12 = _mm_mul_ps(rsq12,rinv12);
1739 /* Calculate table index by multiplying r with table scale and truncate to integer */
1740 rt = _mm_mul_ps(r12,vftabscale);
1741 vfitab = _mm_cvttps_epi32(rt);
1742 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1743 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1745 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1746 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1747 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1748 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1749 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1750 _MM_TRANSPOSE4_PS(Y,F,G,H);
1751 Heps = _mm_mul_ps(vfeps,H);
1752 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1753 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1754 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1758 /* Calculate temporary vectorial force */
1759 tx = _mm_mul_ps(fscal,dx12);
1760 ty = _mm_mul_ps(fscal,dy12);
1761 tz = _mm_mul_ps(fscal,dz12);
1763 /* Update vectorial force */
1764 fix1 = _mm_add_ps(fix1,tx);
1765 fiy1 = _mm_add_ps(fiy1,ty);
1766 fiz1 = _mm_add_ps(fiz1,tz);
1768 fjx2 = _mm_add_ps(fjx2,tx);
1769 fjy2 = _mm_add_ps(fjy2,ty);
1770 fjz2 = _mm_add_ps(fjz2,tz);
1772 /**************************
1773 * CALCULATE INTERACTIONS *
1774 **************************/
1776 r13 = _mm_mul_ps(rsq13,rinv13);
1778 /* Calculate table index by multiplying r with table scale and truncate to integer */
1779 rt = _mm_mul_ps(r13,vftabscale);
1780 vfitab = _mm_cvttps_epi32(rt);
1781 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1782 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1784 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1785 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1786 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1787 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1788 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1789 _MM_TRANSPOSE4_PS(Y,F,G,H);
1790 Heps = _mm_mul_ps(vfeps,H);
1791 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1792 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1793 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1797 /* Calculate temporary vectorial force */
1798 tx = _mm_mul_ps(fscal,dx13);
1799 ty = _mm_mul_ps(fscal,dy13);
1800 tz = _mm_mul_ps(fscal,dz13);
1802 /* Update vectorial force */
1803 fix1 = _mm_add_ps(fix1,tx);
1804 fiy1 = _mm_add_ps(fiy1,ty);
1805 fiz1 = _mm_add_ps(fiz1,tz);
1807 fjx3 = _mm_add_ps(fjx3,tx);
1808 fjy3 = _mm_add_ps(fjy3,ty);
1809 fjz3 = _mm_add_ps(fjz3,tz);
1811 /**************************
1812 * CALCULATE INTERACTIONS *
1813 **************************/
1815 r21 = _mm_mul_ps(rsq21,rinv21);
1817 /* Calculate table index by multiplying r with table scale and truncate to integer */
1818 rt = _mm_mul_ps(r21,vftabscale);
1819 vfitab = _mm_cvttps_epi32(rt);
1820 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1821 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1823 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1824 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1825 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1826 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1827 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1828 _MM_TRANSPOSE4_PS(Y,F,G,H);
1829 Heps = _mm_mul_ps(vfeps,H);
1830 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1831 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1832 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1836 /* Calculate temporary vectorial force */
1837 tx = _mm_mul_ps(fscal,dx21);
1838 ty = _mm_mul_ps(fscal,dy21);
1839 tz = _mm_mul_ps(fscal,dz21);
1841 /* Update vectorial force */
1842 fix2 = _mm_add_ps(fix2,tx);
1843 fiy2 = _mm_add_ps(fiy2,ty);
1844 fiz2 = _mm_add_ps(fiz2,tz);
1846 fjx1 = _mm_add_ps(fjx1,tx);
1847 fjy1 = _mm_add_ps(fjy1,ty);
1848 fjz1 = _mm_add_ps(fjz1,tz);
1850 /**************************
1851 * CALCULATE INTERACTIONS *
1852 **************************/
1854 r22 = _mm_mul_ps(rsq22,rinv22);
1856 /* Calculate table index by multiplying r with table scale and truncate to integer */
1857 rt = _mm_mul_ps(r22,vftabscale);
1858 vfitab = _mm_cvttps_epi32(rt);
1859 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1860 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1862 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1863 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1864 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1865 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1866 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1867 _MM_TRANSPOSE4_PS(Y,F,G,H);
1868 Heps = _mm_mul_ps(vfeps,H);
1869 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1870 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1871 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1875 /* Calculate temporary vectorial force */
1876 tx = _mm_mul_ps(fscal,dx22);
1877 ty = _mm_mul_ps(fscal,dy22);
1878 tz = _mm_mul_ps(fscal,dz22);
1880 /* Update vectorial force */
1881 fix2 = _mm_add_ps(fix2,tx);
1882 fiy2 = _mm_add_ps(fiy2,ty);
1883 fiz2 = _mm_add_ps(fiz2,tz);
1885 fjx2 = _mm_add_ps(fjx2,tx);
1886 fjy2 = _mm_add_ps(fjy2,ty);
1887 fjz2 = _mm_add_ps(fjz2,tz);
1889 /**************************
1890 * CALCULATE INTERACTIONS *
1891 **************************/
1893 r23 = _mm_mul_ps(rsq23,rinv23);
1895 /* Calculate table index by multiplying r with table scale and truncate to integer */
1896 rt = _mm_mul_ps(r23,vftabscale);
1897 vfitab = _mm_cvttps_epi32(rt);
1898 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1899 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1901 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1902 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1903 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1904 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1905 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1906 _MM_TRANSPOSE4_PS(Y,F,G,H);
1907 Heps = _mm_mul_ps(vfeps,H);
1908 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1909 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1910 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1914 /* Calculate temporary vectorial force */
1915 tx = _mm_mul_ps(fscal,dx23);
1916 ty = _mm_mul_ps(fscal,dy23);
1917 tz = _mm_mul_ps(fscal,dz23);
1919 /* Update vectorial force */
1920 fix2 = _mm_add_ps(fix2,tx);
1921 fiy2 = _mm_add_ps(fiy2,ty);
1922 fiz2 = _mm_add_ps(fiz2,tz);
1924 fjx3 = _mm_add_ps(fjx3,tx);
1925 fjy3 = _mm_add_ps(fjy3,ty);
1926 fjz3 = _mm_add_ps(fjz3,tz);
1928 /**************************
1929 * CALCULATE INTERACTIONS *
1930 **************************/
1932 r31 = _mm_mul_ps(rsq31,rinv31);
1934 /* Calculate table index by multiplying r with table scale and truncate to integer */
1935 rt = _mm_mul_ps(r31,vftabscale);
1936 vfitab = _mm_cvttps_epi32(rt);
1937 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1938 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1940 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1941 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1942 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1943 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1944 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1945 _MM_TRANSPOSE4_PS(Y,F,G,H);
1946 Heps = _mm_mul_ps(vfeps,H);
1947 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1948 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1949 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1953 /* Calculate temporary vectorial force */
1954 tx = _mm_mul_ps(fscal,dx31);
1955 ty = _mm_mul_ps(fscal,dy31);
1956 tz = _mm_mul_ps(fscal,dz31);
1958 /* Update vectorial force */
1959 fix3 = _mm_add_ps(fix3,tx);
1960 fiy3 = _mm_add_ps(fiy3,ty);
1961 fiz3 = _mm_add_ps(fiz3,tz);
1963 fjx1 = _mm_add_ps(fjx1,tx);
1964 fjy1 = _mm_add_ps(fjy1,ty);
1965 fjz1 = _mm_add_ps(fjz1,tz);
1967 /**************************
1968 * CALCULATE INTERACTIONS *
1969 **************************/
1971 r32 = _mm_mul_ps(rsq32,rinv32);
1973 /* Calculate table index by multiplying r with table scale and truncate to integer */
1974 rt = _mm_mul_ps(r32,vftabscale);
1975 vfitab = _mm_cvttps_epi32(rt);
1976 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1977 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1979 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1980 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1981 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1982 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1983 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1984 _MM_TRANSPOSE4_PS(Y,F,G,H);
1985 Heps = _mm_mul_ps(vfeps,H);
1986 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1987 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1988 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1992 /* Calculate temporary vectorial force */
1993 tx = _mm_mul_ps(fscal,dx32);
1994 ty = _mm_mul_ps(fscal,dy32);
1995 tz = _mm_mul_ps(fscal,dz32);
1997 /* Update vectorial force */
1998 fix3 = _mm_add_ps(fix3,tx);
1999 fiy3 = _mm_add_ps(fiy3,ty);
2000 fiz3 = _mm_add_ps(fiz3,tz);
2002 fjx2 = _mm_add_ps(fjx2,tx);
2003 fjy2 = _mm_add_ps(fjy2,ty);
2004 fjz2 = _mm_add_ps(fjz2,tz);
2006 /**************************
2007 * CALCULATE INTERACTIONS *
2008 **************************/
2010 r33 = _mm_mul_ps(rsq33,rinv33);
2012 /* Calculate table index by multiplying r with table scale and truncate to integer */
2013 rt = _mm_mul_ps(r33,vftabscale);
2014 vfitab = _mm_cvttps_epi32(rt);
2015 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2016 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2018 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2019 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2020 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2021 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2022 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2023 _MM_TRANSPOSE4_PS(Y,F,G,H);
2024 Heps = _mm_mul_ps(vfeps,H);
2025 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2026 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2027 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2031 /* Calculate temporary vectorial force */
2032 tx = _mm_mul_ps(fscal,dx33);
2033 ty = _mm_mul_ps(fscal,dy33);
2034 tz = _mm_mul_ps(fscal,dz33);
2036 /* Update vectorial force */
2037 fix3 = _mm_add_ps(fix3,tx);
2038 fiy3 = _mm_add_ps(fiy3,ty);
2039 fiz3 = _mm_add_ps(fiz3,tz);
2041 fjx3 = _mm_add_ps(fjx3,tx);
2042 fjy3 = _mm_add_ps(fjy3,ty);
2043 fjz3 = _mm_add_ps(fjz3,tz);
2045 fjptrA = f+j_coord_offsetA;
2046 fjptrB = f+j_coord_offsetB;
2047 fjptrC = f+j_coord_offsetC;
2048 fjptrD = f+j_coord_offsetD;
2050 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2051 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2052 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2054 /* Inner loop uses 402 flops */
2057 if(jidx<j_index_end)
2060 /* Get j neighbor index, and coordinate index */
2061 jnrlistA = jjnr[jidx];
2062 jnrlistB = jjnr[jidx+1];
2063 jnrlistC = jjnr[jidx+2];
2064 jnrlistD = jjnr[jidx+3];
2065 /* Sign of each element will be negative for non-real atoms.
2066 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2067 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2069 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2070 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2071 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2072 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2073 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2074 j_coord_offsetA = DIM*jnrA;
2075 j_coord_offsetB = DIM*jnrB;
2076 j_coord_offsetC = DIM*jnrC;
2077 j_coord_offsetD = DIM*jnrD;
2079 /* load j atom coordinates */
2080 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2081 x+j_coord_offsetC,x+j_coord_offsetD,
2082 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2083 &jy2,&jz2,&jx3,&jy3,&jz3);
2085 /* Calculate displacement vector */
2086 dx00 = _mm_sub_ps(ix0,jx0);
2087 dy00 = _mm_sub_ps(iy0,jy0);
2088 dz00 = _mm_sub_ps(iz0,jz0);
2089 dx11 = _mm_sub_ps(ix1,jx1);
2090 dy11 = _mm_sub_ps(iy1,jy1);
2091 dz11 = _mm_sub_ps(iz1,jz1);
2092 dx12 = _mm_sub_ps(ix1,jx2);
2093 dy12 = _mm_sub_ps(iy1,jy2);
2094 dz12 = _mm_sub_ps(iz1,jz2);
2095 dx13 = _mm_sub_ps(ix1,jx3);
2096 dy13 = _mm_sub_ps(iy1,jy3);
2097 dz13 = _mm_sub_ps(iz1,jz3);
2098 dx21 = _mm_sub_ps(ix2,jx1);
2099 dy21 = _mm_sub_ps(iy2,jy1);
2100 dz21 = _mm_sub_ps(iz2,jz1);
2101 dx22 = _mm_sub_ps(ix2,jx2);
2102 dy22 = _mm_sub_ps(iy2,jy2);
2103 dz22 = _mm_sub_ps(iz2,jz2);
2104 dx23 = _mm_sub_ps(ix2,jx3);
2105 dy23 = _mm_sub_ps(iy2,jy3);
2106 dz23 = _mm_sub_ps(iz2,jz3);
2107 dx31 = _mm_sub_ps(ix3,jx1);
2108 dy31 = _mm_sub_ps(iy3,jy1);
2109 dz31 = _mm_sub_ps(iz3,jz1);
2110 dx32 = _mm_sub_ps(ix3,jx2);
2111 dy32 = _mm_sub_ps(iy3,jy2);
2112 dz32 = _mm_sub_ps(iz3,jz2);
2113 dx33 = _mm_sub_ps(ix3,jx3);
2114 dy33 = _mm_sub_ps(iy3,jy3);
2115 dz33 = _mm_sub_ps(iz3,jz3);
2117 /* Calculate squared distance and things based on it */
2118 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2119 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2120 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2121 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2122 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2123 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2124 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2125 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2126 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2127 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2129 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2130 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2131 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2132 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2133 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2134 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2135 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2136 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2137 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2138 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2140 fjx0 = _mm_setzero_ps();
2141 fjy0 = _mm_setzero_ps();
2142 fjz0 = _mm_setzero_ps();
2143 fjx1 = _mm_setzero_ps();
2144 fjy1 = _mm_setzero_ps();
2145 fjz1 = _mm_setzero_ps();
2146 fjx2 = _mm_setzero_ps();
2147 fjy2 = _mm_setzero_ps();
2148 fjz2 = _mm_setzero_ps();
2149 fjx3 = _mm_setzero_ps();
2150 fjy3 = _mm_setzero_ps();
2151 fjz3 = _mm_setzero_ps();
2153 /**************************
2154 * CALCULATE INTERACTIONS *
2155 **************************/
2157 r00 = _mm_mul_ps(rsq00,rinv00);
2158 r00 = _mm_andnot_ps(dummy_mask,r00);
2160 /* Calculate table index by multiplying r with table scale and truncate to integer */
2161 rt = _mm_mul_ps(r00,vftabscale);
2162 vfitab = _mm_cvttps_epi32(rt);
2163 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2164 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2166 /* CUBIC SPLINE TABLE DISPERSION */
2167 vfitab = _mm_add_epi32(vfitab,ifour);
2168 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2169 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2170 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2171 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2172 _MM_TRANSPOSE4_PS(Y,F,G,H);
2173 Heps = _mm_mul_ps(vfeps,H);
2174 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2175 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2176 fvdw6 = _mm_mul_ps(c6_00,FF);
2178 /* CUBIC SPLINE TABLE REPULSION */
2179 vfitab = _mm_add_epi32(vfitab,ifour);
2180 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2181 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2182 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2183 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2184 _MM_TRANSPOSE4_PS(Y,F,G,H);
2185 Heps = _mm_mul_ps(vfeps,H);
2186 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2187 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2188 fvdw12 = _mm_mul_ps(c12_00,FF);
2189 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
2193 fscal = _mm_andnot_ps(dummy_mask,fscal);
2195 /* Calculate temporary vectorial force */
2196 tx = _mm_mul_ps(fscal,dx00);
2197 ty = _mm_mul_ps(fscal,dy00);
2198 tz = _mm_mul_ps(fscal,dz00);
2200 /* Update vectorial force */
2201 fix0 = _mm_add_ps(fix0,tx);
2202 fiy0 = _mm_add_ps(fiy0,ty);
2203 fiz0 = _mm_add_ps(fiz0,tz);
2205 fjx0 = _mm_add_ps(fjx0,tx);
2206 fjy0 = _mm_add_ps(fjy0,ty);
2207 fjz0 = _mm_add_ps(fjz0,tz);
2209 /**************************
2210 * CALCULATE INTERACTIONS *
2211 **************************/
2213 r11 = _mm_mul_ps(rsq11,rinv11);
2214 r11 = _mm_andnot_ps(dummy_mask,r11);
2216 /* Calculate table index by multiplying r with table scale and truncate to integer */
2217 rt = _mm_mul_ps(r11,vftabscale);
2218 vfitab = _mm_cvttps_epi32(rt);
2219 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2220 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2222 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2223 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2224 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2225 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2226 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2227 _MM_TRANSPOSE4_PS(Y,F,G,H);
2228 Heps = _mm_mul_ps(vfeps,H);
2229 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2230 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2231 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2235 fscal = _mm_andnot_ps(dummy_mask,fscal);
2237 /* Calculate temporary vectorial force */
2238 tx = _mm_mul_ps(fscal,dx11);
2239 ty = _mm_mul_ps(fscal,dy11);
2240 tz = _mm_mul_ps(fscal,dz11);
2242 /* Update vectorial force */
2243 fix1 = _mm_add_ps(fix1,tx);
2244 fiy1 = _mm_add_ps(fiy1,ty);
2245 fiz1 = _mm_add_ps(fiz1,tz);
2247 fjx1 = _mm_add_ps(fjx1,tx);
2248 fjy1 = _mm_add_ps(fjy1,ty);
2249 fjz1 = _mm_add_ps(fjz1,tz);
2251 /**************************
2252 * CALCULATE INTERACTIONS *
2253 **************************/
2255 r12 = _mm_mul_ps(rsq12,rinv12);
2256 r12 = _mm_andnot_ps(dummy_mask,r12);
2258 /* Calculate table index by multiplying r with table scale and truncate to integer */
2259 rt = _mm_mul_ps(r12,vftabscale);
2260 vfitab = _mm_cvttps_epi32(rt);
2261 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2262 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2264 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2265 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2266 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2267 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2268 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2269 _MM_TRANSPOSE4_PS(Y,F,G,H);
2270 Heps = _mm_mul_ps(vfeps,H);
2271 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2272 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2273 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2277 fscal = _mm_andnot_ps(dummy_mask,fscal);
2279 /* Calculate temporary vectorial force */
2280 tx = _mm_mul_ps(fscal,dx12);
2281 ty = _mm_mul_ps(fscal,dy12);
2282 tz = _mm_mul_ps(fscal,dz12);
2284 /* Update vectorial force */
2285 fix1 = _mm_add_ps(fix1,tx);
2286 fiy1 = _mm_add_ps(fiy1,ty);
2287 fiz1 = _mm_add_ps(fiz1,tz);
2289 fjx2 = _mm_add_ps(fjx2,tx);
2290 fjy2 = _mm_add_ps(fjy2,ty);
2291 fjz2 = _mm_add_ps(fjz2,tz);
2293 /**************************
2294 * CALCULATE INTERACTIONS *
2295 **************************/
2297 r13 = _mm_mul_ps(rsq13,rinv13);
2298 r13 = _mm_andnot_ps(dummy_mask,r13);
2300 /* Calculate table index by multiplying r with table scale and truncate to integer */
2301 rt = _mm_mul_ps(r13,vftabscale);
2302 vfitab = _mm_cvttps_epi32(rt);
2303 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2304 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2306 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2307 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2308 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2309 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2310 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2311 _MM_TRANSPOSE4_PS(Y,F,G,H);
2312 Heps = _mm_mul_ps(vfeps,H);
2313 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2314 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2315 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
2319 fscal = _mm_andnot_ps(dummy_mask,fscal);
2321 /* Calculate temporary vectorial force */
2322 tx = _mm_mul_ps(fscal,dx13);
2323 ty = _mm_mul_ps(fscal,dy13);
2324 tz = _mm_mul_ps(fscal,dz13);
2326 /* Update vectorial force */
2327 fix1 = _mm_add_ps(fix1,tx);
2328 fiy1 = _mm_add_ps(fiy1,ty);
2329 fiz1 = _mm_add_ps(fiz1,tz);
2331 fjx3 = _mm_add_ps(fjx3,tx);
2332 fjy3 = _mm_add_ps(fjy3,ty);
2333 fjz3 = _mm_add_ps(fjz3,tz);
2335 /**************************
2336 * CALCULATE INTERACTIONS *
2337 **************************/
2339 r21 = _mm_mul_ps(rsq21,rinv21);
2340 r21 = _mm_andnot_ps(dummy_mask,r21);
2342 /* Calculate table index by multiplying r with table scale and truncate to integer */
2343 rt = _mm_mul_ps(r21,vftabscale);
2344 vfitab = _mm_cvttps_epi32(rt);
2345 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2346 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2348 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2349 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2350 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2351 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2352 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2353 _MM_TRANSPOSE4_PS(Y,F,G,H);
2354 Heps = _mm_mul_ps(vfeps,H);
2355 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2356 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2357 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2361 fscal = _mm_andnot_ps(dummy_mask,fscal);
2363 /* Calculate temporary vectorial force */
2364 tx = _mm_mul_ps(fscal,dx21);
2365 ty = _mm_mul_ps(fscal,dy21);
2366 tz = _mm_mul_ps(fscal,dz21);
2368 /* Update vectorial force */
2369 fix2 = _mm_add_ps(fix2,tx);
2370 fiy2 = _mm_add_ps(fiy2,ty);
2371 fiz2 = _mm_add_ps(fiz2,tz);
2373 fjx1 = _mm_add_ps(fjx1,tx);
2374 fjy1 = _mm_add_ps(fjy1,ty);
2375 fjz1 = _mm_add_ps(fjz1,tz);
2377 /**************************
2378 * CALCULATE INTERACTIONS *
2379 **************************/
2381 r22 = _mm_mul_ps(rsq22,rinv22);
2382 r22 = _mm_andnot_ps(dummy_mask,r22);
2384 /* Calculate table index by multiplying r with table scale and truncate to integer */
2385 rt = _mm_mul_ps(r22,vftabscale);
2386 vfitab = _mm_cvttps_epi32(rt);
2387 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2388 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2390 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2391 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2392 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2393 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2394 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2395 _MM_TRANSPOSE4_PS(Y,F,G,H);
2396 Heps = _mm_mul_ps(vfeps,H);
2397 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2398 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2399 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2403 fscal = _mm_andnot_ps(dummy_mask,fscal);
2405 /* Calculate temporary vectorial force */
2406 tx = _mm_mul_ps(fscal,dx22);
2407 ty = _mm_mul_ps(fscal,dy22);
2408 tz = _mm_mul_ps(fscal,dz22);
2410 /* Update vectorial force */
2411 fix2 = _mm_add_ps(fix2,tx);
2412 fiy2 = _mm_add_ps(fiy2,ty);
2413 fiz2 = _mm_add_ps(fiz2,tz);
2415 fjx2 = _mm_add_ps(fjx2,tx);
2416 fjy2 = _mm_add_ps(fjy2,ty);
2417 fjz2 = _mm_add_ps(fjz2,tz);
2419 /**************************
2420 * CALCULATE INTERACTIONS *
2421 **************************/
2423 r23 = _mm_mul_ps(rsq23,rinv23);
2424 r23 = _mm_andnot_ps(dummy_mask,r23);
2426 /* Calculate table index by multiplying r with table scale and truncate to integer */
2427 rt = _mm_mul_ps(r23,vftabscale);
2428 vfitab = _mm_cvttps_epi32(rt);
2429 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2430 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2432 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2433 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2434 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2435 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2436 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2437 _MM_TRANSPOSE4_PS(Y,F,G,H);
2438 Heps = _mm_mul_ps(vfeps,H);
2439 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2440 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2441 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
2445 fscal = _mm_andnot_ps(dummy_mask,fscal);
2447 /* Calculate temporary vectorial force */
2448 tx = _mm_mul_ps(fscal,dx23);
2449 ty = _mm_mul_ps(fscal,dy23);
2450 tz = _mm_mul_ps(fscal,dz23);
2452 /* Update vectorial force */
2453 fix2 = _mm_add_ps(fix2,tx);
2454 fiy2 = _mm_add_ps(fiy2,ty);
2455 fiz2 = _mm_add_ps(fiz2,tz);
2457 fjx3 = _mm_add_ps(fjx3,tx);
2458 fjy3 = _mm_add_ps(fjy3,ty);
2459 fjz3 = _mm_add_ps(fjz3,tz);
2461 /**************************
2462 * CALCULATE INTERACTIONS *
2463 **************************/
2465 r31 = _mm_mul_ps(rsq31,rinv31);
2466 r31 = _mm_andnot_ps(dummy_mask,r31);
2468 /* Calculate table index by multiplying r with table scale and truncate to integer */
2469 rt = _mm_mul_ps(r31,vftabscale);
2470 vfitab = _mm_cvttps_epi32(rt);
2471 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2472 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2474 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2475 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2476 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2477 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2478 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2479 _MM_TRANSPOSE4_PS(Y,F,G,H);
2480 Heps = _mm_mul_ps(vfeps,H);
2481 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2482 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2483 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
2487 fscal = _mm_andnot_ps(dummy_mask,fscal);
2489 /* Calculate temporary vectorial force */
2490 tx = _mm_mul_ps(fscal,dx31);
2491 ty = _mm_mul_ps(fscal,dy31);
2492 tz = _mm_mul_ps(fscal,dz31);
2494 /* Update vectorial force */
2495 fix3 = _mm_add_ps(fix3,tx);
2496 fiy3 = _mm_add_ps(fiy3,ty);
2497 fiz3 = _mm_add_ps(fiz3,tz);
2499 fjx1 = _mm_add_ps(fjx1,tx);
2500 fjy1 = _mm_add_ps(fjy1,ty);
2501 fjz1 = _mm_add_ps(fjz1,tz);
2503 /**************************
2504 * CALCULATE INTERACTIONS *
2505 **************************/
2507 r32 = _mm_mul_ps(rsq32,rinv32);
2508 r32 = _mm_andnot_ps(dummy_mask,r32);
2510 /* Calculate table index by multiplying r with table scale and truncate to integer */
2511 rt = _mm_mul_ps(r32,vftabscale);
2512 vfitab = _mm_cvttps_epi32(rt);
2513 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2514 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2516 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2517 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2518 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2519 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2520 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2521 _MM_TRANSPOSE4_PS(Y,F,G,H);
2522 Heps = _mm_mul_ps(vfeps,H);
2523 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2524 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2525 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2529 fscal = _mm_andnot_ps(dummy_mask,fscal);
2531 /* Calculate temporary vectorial force */
2532 tx = _mm_mul_ps(fscal,dx32);
2533 ty = _mm_mul_ps(fscal,dy32);
2534 tz = _mm_mul_ps(fscal,dz32);
2536 /* Update vectorial force */
2537 fix3 = _mm_add_ps(fix3,tx);
2538 fiy3 = _mm_add_ps(fiy3,ty);
2539 fiz3 = _mm_add_ps(fiz3,tz);
2541 fjx2 = _mm_add_ps(fjx2,tx);
2542 fjy2 = _mm_add_ps(fjy2,ty);
2543 fjz2 = _mm_add_ps(fjz2,tz);
2545 /**************************
2546 * CALCULATE INTERACTIONS *
2547 **************************/
2549 r33 = _mm_mul_ps(rsq33,rinv33);
2550 r33 = _mm_andnot_ps(dummy_mask,r33);
2552 /* Calculate table index by multiplying r with table scale and truncate to integer */
2553 rt = _mm_mul_ps(r33,vftabscale);
2554 vfitab = _mm_cvttps_epi32(rt);
2555 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2556 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2558 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2559 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2560 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2561 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2562 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2563 _MM_TRANSPOSE4_PS(Y,F,G,H);
2564 Heps = _mm_mul_ps(vfeps,H);
2565 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2566 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2567 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2571 fscal = _mm_andnot_ps(dummy_mask,fscal);
2573 /* Calculate temporary vectorial force */
2574 tx = _mm_mul_ps(fscal,dx33);
2575 ty = _mm_mul_ps(fscal,dy33);
2576 tz = _mm_mul_ps(fscal,dz33);
2578 /* Update vectorial force */
2579 fix3 = _mm_add_ps(fix3,tx);
2580 fiy3 = _mm_add_ps(fiy3,ty);
2581 fiz3 = _mm_add_ps(fiz3,tz);
2583 fjx3 = _mm_add_ps(fjx3,tx);
2584 fjy3 = _mm_add_ps(fjy3,ty);
2585 fjz3 = _mm_add_ps(fjz3,tz);
2587 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2588 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2589 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2590 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2592 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2593 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2594 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2596 /* Inner loop uses 412 flops */
2599 /* End of innermost loop */
2601 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2602 f+i_coord_offset,fshift+i_shift_offset);
2604 /* Increment number of inner iterations */
2605 inneriter += j_index_end - j_index_start;
2607 /* Outer loop uses 24 flops */
2610 /* Increment number of outer iterations */
2613 /* Update outer/inner flops */
2615 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*412);