2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_sse4_1_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_sse4_1_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;
108 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
110 __m128 dummy_mask,cutoff_mask;
111 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
112 __m128 one = _mm_set1_ps(1.0);
113 __m128 two = _mm_set1_ps(2.0);
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = _mm_set1_ps(fr->epsfac);
126 charge = mdatoms->chargeA;
127 nvdwtype = fr->ntype;
129 vdwtype = mdatoms->typeA;
131 vftab = kernel_data->table_vdw->data;
132 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
134 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
135 ewtab = fr->ic->tabq_coul_FDV0;
136 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
137 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
139 /* Setup water-specific parameters */
140 inr = nlist->iinr[0];
141 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
142 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
143 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
144 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
146 jq1 = _mm_set1_ps(charge[inr+1]);
147 jq2 = _mm_set1_ps(charge[inr+2]);
148 jq3 = _mm_set1_ps(charge[inr+3]);
149 vdwjidx0A = 2*vdwtype[inr+0];
150 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
151 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
152 qq11 = _mm_mul_ps(iq1,jq1);
153 qq12 = _mm_mul_ps(iq1,jq2);
154 qq13 = _mm_mul_ps(iq1,jq3);
155 qq21 = _mm_mul_ps(iq2,jq1);
156 qq22 = _mm_mul_ps(iq2,jq2);
157 qq23 = _mm_mul_ps(iq2,jq3);
158 qq31 = _mm_mul_ps(iq3,jq1);
159 qq32 = _mm_mul_ps(iq3,jq2);
160 qq33 = _mm_mul_ps(iq3,jq3);
162 /* Avoid stupid compiler warnings */
163 jnrA = jnrB = jnrC = jnrD = 0;
172 for(iidx=0;iidx<4*DIM;iidx++)
177 /* Start outer loop over neighborlists */
178 for(iidx=0; iidx<nri; iidx++)
180 /* Load shift vector for this list */
181 i_shift_offset = DIM*shiftidx[iidx];
183 /* Load limits for loop over neighbors */
184 j_index_start = jindex[iidx];
185 j_index_end = jindex[iidx+1];
187 /* Get outer coordinate index */
189 i_coord_offset = DIM*inr;
191 /* Load i particle coords and add shift vector */
192 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
193 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
195 fix0 = _mm_setzero_ps();
196 fiy0 = _mm_setzero_ps();
197 fiz0 = _mm_setzero_ps();
198 fix1 = _mm_setzero_ps();
199 fiy1 = _mm_setzero_ps();
200 fiz1 = _mm_setzero_ps();
201 fix2 = _mm_setzero_ps();
202 fiy2 = _mm_setzero_ps();
203 fiz2 = _mm_setzero_ps();
204 fix3 = _mm_setzero_ps();
205 fiy3 = _mm_setzero_ps();
206 fiz3 = _mm_setzero_ps();
208 /* Reset potential sums */
209 velecsum = _mm_setzero_ps();
210 vvdwsum = _mm_setzero_ps();
212 /* Start inner kernel loop */
213 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
216 /* Get j neighbor index, and coordinate index */
221 j_coord_offsetA = DIM*jnrA;
222 j_coord_offsetB = DIM*jnrB;
223 j_coord_offsetC = DIM*jnrC;
224 j_coord_offsetD = DIM*jnrD;
226 /* load j atom coordinates */
227 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
228 x+j_coord_offsetC,x+j_coord_offsetD,
229 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
230 &jy2,&jz2,&jx3,&jy3,&jz3);
232 /* Calculate displacement vector */
233 dx00 = _mm_sub_ps(ix0,jx0);
234 dy00 = _mm_sub_ps(iy0,jy0);
235 dz00 = _mm_sub_ps(iz0,jz0);
236 dx11 = _mm_sub_ps(ix1,jx1);
237 dy11 = _mm_sub_ps(iy1,jy1);
238 dz11 = _mm_sub_ps(iz1,jz1);
239 dx12 = _mm_sub_ps(ix1,jx2);
240 dy12 = _mm_sub_ps(iy1,jy2);
241 dz12 = _mm_sub_ps(iz1,jz2);
242 dx13 = _mm_sub_ps(ix1,jx3);
243 dy13 = _mm_sub_ps(iy1,jy3);
244 dz13 = _mm_sub_ps(iz1,jz3);
245 dx21 = _mm_sub_ps(ix2,jx1);
246 dy21 = _mm_sub_ps(iy2,jy1);
247 dz21 = _mm_sub_ps(iz2,jz1);
248 dx22 = _mm_sub_ps(ix2,jx2);
249 dy22 = _mm_sub_ps(iy2,jy2);
250 dz22 = _mm_sub_ps(iz2,jz2);
251 dx23 = _mm_sub_ps(ix2,jx3);
252 dy23 = _mm_sub_ps(iy2,jy3);
253 dz23 = _mm_sub_ps(iz2,jz3);
254 dx31 = _mm_sub_ps(ix3,jx1);
255 dy31 = _mm_sub_ps(iy3,jy1);
256 dz31 = _mm_sub_ps(iz3,jz1);
257 dx32 = _mm_sub_ps(ix3,jx2);
258 dy32 = _mm_sub_ps(iy3,jy2);
259 dz32 = _mm_sub_ps(iz3,jz2);
260 dx33 = _mm_sub_ps(ix3,jx3);
261 dy33 = _mm_sub_ps(iy3,jy3);
262 dz33 = _mm_sub_ps(iz3,jz3);
264 /* Calculate squared distance and things based on it */
265 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
266 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
267 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
268 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
269 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
270 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
271 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
272 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
273 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
274 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
276 rinv00 = gmx_mm_invsqrt_ps(rsq00);
277 rinv11 = gmx_mm_invsqrt_ps(rsq11);
278 rinv12 = gmx_mm_invsqrt_ps(rsq12);
279 rinv13 = gmx_mm_invsqrt_ps(rsq13);
280 rinv21 = gmx_mm_invsqrt_ps(rsq21);
281 rinv22 = gmx_mm_invsqrt_ps(rsq22);
282 rinv23 = gmx_mm_invsqrt_ps(rsq23);
283 rinv31 = gmx_mm_invsqrt_ps(rsq31);
284 rinv32 = gmx_mm_invsqrt_ps(rsq32);
285 rinv33 = gmx_mm_invsqrt_ps(rsq33);
287 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
288 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
289 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
290 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
291 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
292 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
293 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
294 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
295 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
297 fjx0 = _mm_setzero_ps();
298 fjy0 = _mm_setzero_ps();
299 fjz0 = _mm_setzero_ps();
300 fjx1 = _mm_setzero_ps();
301 fjy1 = _mm_setzero_ps();
302 fjz1 = _mm_setzero_ps();
303 fjx2 = _mm_setzero_ps();
304 fjy2 = _mm_setzero_ps();
305 fjz2 = _mm_setzero_ps();
306 fjx3 = _mm_setzero_ps();
307 fjy3 = _mm_setzero_ps();
308 fjz3 = _mm_setzero_ps();
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 r00 = _mm_mul_ps(rsq00,rinv00);
316 /* Calculate table index by multiplying r with table scale and truncate to integer */
317 rt = _mm_mul_ps(r00,vftabscale);
318 vfitab = _mm_cvttps_epi32(rt);
319 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
320 vfitab = _mm_slli_epi32(vfitab,3);
322 /* CUBIC SPLINE TABLE DISPERSION */
323 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
324 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
325 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
326 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
327 _MM_TRANSPOSE4_PS(Y,F,G,H);
328 Heps = _mm_mul_ps(vfeps,H);
329 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
330 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
331 vvdw6 = _mm_mul_ps(c6_00,VV);
332 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
333 fvdw6 = _mm_mul_ps(c6_00,FF);
335 /* CUBIC SPLINE TABLE REPULSION */
336 vfitab = _mm_add_epi32(vfitab,ifour);
337 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
338 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
339 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
340 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
341 _MM_TRANSPOSE4_PS(Y,F,G,H);
342 Heps = _mm_mul_ps(vfeps,H);
343 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
344 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
345 vvdw12 = _mm_mul_ps(c12_00,VV);
346 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
347 fvdw12 = _mm_mul_ps(c12_00,FF);
348 vvdw = _mm_add_ps(vvdw12,vvdw6);
349 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
351 /* Update potential sum for this i atom from the interaction with this j atom. */
352 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
356 /* Calculate temporary vectorial force */
357 tx = _mm_mul_ps(fscal,dx00);
358 ty = _mm_mul_ps(fscal,dy00);
359 tz = _mm_mul_ps(fscal,dz00);
361 /* Update vectorial force */
362 fix0 = _mm_add_ps(fix0,tx);
363 fiy0 = _mm_add_ps(fiy0,ty);
364 fiz0 = _mm_add_ps(fiz0,tz);
366 fjx0 = _mm_add_ps(fjx0,tx);
367 fjy0 = _mm_add_ps(fjy0,ty);
368 fjz0 = _mm_add_ps(fjz0,tz);
370 /**************************
371 * CALCULATE INTERACTIONS *
372 **************************/
374 r11 = _mm_mul_ps(rsq11,rinv11);
376 /* EWALD ELECTROSTATICS */
378 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
379 ewrt = _mm_mul_ps(r11,ewtabscale);
380 ewitab = _mm_cvttps_epi32(ewrt);
381 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
382 ewitab = _mm_slli_epi32(ewitab,2);
383 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
384 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
385 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
386 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
387 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
388 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
389 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
390 velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
391 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 velecsum = _mm_add_ps(velecsum,velec);
398 /* Calculate temporary vectorial force */
399 tx = _mm_mul_ps(fscal,dx11);
400 ty = _mm_mul_ps(fscal,dy11);
401 tz = _mm_mul_ps(fscal,dz11);
403 /* Update vectorial force */
404 fix1 = _mm_add_ps(fix1,tx);
405 fiy1 = _mm_add_ps(fiy1,ty);
406 fiz1 = _mm_add_ps(fiz1,tz);
408 fjx1 = _mm_add_ps(fjx1,tx);
409 fjy1 = _mm_add_ps(fjy1,ty);
410 fjz1 = _mm_add_ps(fjz1,tz);
412 /**************************
413 * CALCULATE INTERACTIONS *
414 **************************/
416 r12 = _mm_mul_ps(rsq12,rinv12);
418 /* EWALD ELECTROSTATICS */
420 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
421 ewrt = _mm_mul_ps(r12,ewtabscale);
422 ewitab = _mm_cvttps_epi32(ewrt);
423 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
424 ewitab = _mm_slli_epi32(ewitab,2);
425 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
426 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
427 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
428 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
429 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
430 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
431 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
432 velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
433 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
435 /* Update potential sum for this i atom from the interaction with this j atom. */
436 velecsum = _mm_add_ps(velecsum,velec);
440 /* Calculate temporary vectorial force */
441 tx = _mm_mul_ps(fscal,dx12);
442 ty = _mm_mul_ps(fscal,dy12);
443 tz = _mm_mul_ps(fscal,dz12);
445 /* Update vectorial force */
446 fix1 = _mm_add_ps(fix1,tx);
447 fiy1 = _mm_add_ps(fiy1,ty);
448 fiz1 = _mm_add_ps(fiz1,tz);
450 fjx2 = _mm_add_ps(fjx2,tx);
451 fjy2 = _mm_add_ps(fjy2,ty);
452 fjz2 = _mm_add_ps(fjz2,tz);
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
458 r13 = _mm_mul_ps(rsq13,rinv13);
460 /* EWALD ELECTROSTATICS */
462 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
463 ewrt = _mm_mul_ps(r13,ewtabscale);
464 ewitab = _mm_cvttps_epi32(ewrt);
465 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
466 ewitab = _mm_slli_epi32(ewitab,2);
467 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
468 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
469 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
470 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
471 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
472 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
473 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
474 velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
475 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velecsum = _mm_add_ps(velecsum,velec);
482 /* Calculate temporary vectorial force */
483 tx = _mm_mul_ps(fscal,dx13);
484 ty = _mm_mul_ps(fscal,dy13);
485 tz = _mm_mul_ps(fscal,dz13);
487 /* Update vectorial force */
488 fix1 = _mm_add_ps(fix1,tx);
489 fiy1 = _mm_add_ps(fiy1,ty);
490 fiz1 = _mm_add_ps(fiz1,tz);
492 fjx3 = _mm_add_ps(fjx3,tx);
493 fjy3 = _mm_add_ps(fjy3,ty);
494 fjz3 = _mm_add_ps(fjz3,tz);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 r21 = _mm_mul_ps(rsq21,rinv21);
502 /* EWALD ELECTROSTATICS */
504 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
505 ewrt = _mm_mul_ps(r21,ewtabscale);
506 ewitab = _mm_cvttps_epi32(ewrt);
507 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
508 ewitab = _mm_slli_epi32(ewitab,2);
509 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
510 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
511 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
512 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
513 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
514 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
515 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
516 velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
517 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
519 /* Update potential sum for this i atom from the interaction with this j atom. */
520 velecsum = _mm_add_ps(velecsum,velec);
524 /* Calculate temporary vectorial force */
525 tx = _mm_mul_ps(fscal,dx21);
526 ty = _mm_mul_ps(fscal,dy21);
527 tz = _mm_mul_ps(fscal,dz21);
529 /* Update vectorial force */
530 fix2 = _mm_add_ps(fix2,tx);
531 fiy2 = _mm_add_ps(fiy2,ty);
532 fiz2 = _mm_add_ps(fiz2,tz);
534 fjx1 = _mm_add_ps(fjx1,tx);
535 fjy1 = _mm_add_ps(fjy1,ty);
536 fjz1 = _mm_add_ps(fjz1,tz);
538 /**************************
539 * CALCULATE INTERACTIONS *
540 **************************/
542 r22 = _mm_mul_ps(rsq22,rinv22);
544 /* EWALD ELECTROSTATICS */
546 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
547 ewrt = _mm_mul_ps(r22,ewtabscale);
548 ewitab = _mm_cvttps_epi32(ewrt);
549 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
550 ewitab = _mm_slli_epi32(ewitab,2);
551 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
552 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
553 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
554 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
555 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
556 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
557 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
558 velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
559 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
561 /* Update potential sum for this i atom from the interaction with this j atom. */
562 velecsum = _mm_add_ps(velecsum,velec);
566 /* Calculate temporary vectorial force */
567 tx = _mm_mul_ps(fscal,dx22);
568 ty = _mm_mul_ps(fscal,dy22);
569 tz = _mm_mul_ps(fscal,dz22);
571 /* Update vectorial force */
572 fix2 = _mm_add_ps(fix2,tx);
573 fiy2 = _mm_add_ps(fiy2,ty);
574 fiz2 = _mm_add_ps(fiz2,tz);
576 fjx2 = _mm_add_ps(fjx2,tx);
577 fjy2 = _mm_add_ps(fjy2,ty);
578 fjz2 = _mm_add_ps(fjz2,tz);
580 /**************************
581 * CALCULATE INTERACTIONS *
582 **************************/
584 r23 = _mm_mul_ps(rsq23,rinv23);
586 /* EWALD ELECTROSTATICS */
588 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
589 ewrt = _mm_mul_ps(r23,ewtabscale);
590 ewitab = _mm_cvttps_epi32(ewrt);
591 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
592 ewitab = _mm_slli_epi32(ewitab,2);
593 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
594 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
595 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
596 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
597 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
598 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
599 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
600 velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
601 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
603 /* Update potential sum for this i atom from the interaction with this j atom. */
604 velecsum = _mm_add_ps(velecsum,velec);
608 /* Calculate temporary vectorial force */
609 tx = _mm_mul_ps(fscal,dx23);
610 ty = _mm_mul_ps(fscal,dy23);
611 tz = _mm_mul_ps(fscal,dz23);
613 /* Update vectorial force */
614 fix2 = _mm_add_ps(fix2,tx);
615 fiy2 = _mm_add_ps(fiy2,ty);
616 fiz2 = _mm_add_ps(fiz2,tz);
618 fjx3 = _mm_add_ps(fjx3,tx);
619 fjy3 = _mm_add_ps(fjy3,ty);
620 fjz3 = _mm_add_ps(fjz3,tz);
622 /**************************
623 * CALCULATE INTERACTIONS *
624 **************************/
626 r31 = _mm_mul_ps(rsq31,rinv31);
628 /* EWALD ELECTROSTATICS */
630 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
631 ewrt = _mm_mul_ps(r31,ewtabscale);
632 ewitab = _mm_cvttps_epi32(ewrt);
633 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
634 ewitab = _mm_slli_epi32(ewitab,2);
635 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
636 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
637 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
638 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
639 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
640 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
641 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
642 velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
643 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
645 /* Update potential sum for this i atom from the interaction with this j atom. */
646 velecsum = _mm_add_ps(velecsum,velec);
650 /* Calculate temporary vectorial force */
651 tx = _mm_mul_ps(fscal,dx31);
652 ty = _mm_mul_ps(fscal,dy31);
653 tz = _mm_mul_ps(fscal,dz31);
655 /* Update vectorial force */
656 fix3 = _mm_add_ps(fix3,tx);
657 fiy3 = _mm_add_ps(fiy3,ty);
658 fiz3 = _mm_add_ps(fiz3,tz);
660 fjx1 = _mm_add_ps(fjx1,tx);
661 fjy1 = _mm_add_ps(fjy1,ty);
662 fjz1 = _mm_add_ps(fjz1,tz);
664 /**************************
665 * CALCULATE INTERACTIONS *
666 **************************/
668 r32 = _mm_mul_ps(rsq32,rinv32);
670 /* EWALD ELECTROSTATICS */
672 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
673 ewrt = _mm_mul_ps(r32,ewtabscale);
674 ewitab = _mm_cvttps_epi32(ewrt);
675 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
676 ewitab = _mm_slli_epi32(ewitab,2);
677 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
678 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
679 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
680 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
681 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
682 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
683 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
684 velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
685 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
687 /* Update potential sum for this i atom from the interaction with this j atom. */
688 velecsum = _mm_add_ps(velecsum,velec);
692 /* Calculate temporary vectorial force */
693 tx = _mm_mul_ps(fscal,dx32);
694 ty = _mm_mul_ps(fscal,dy32);
695 tz = _mm_mul_ps(fscal,dz32);
697 /* Update vectorial force */
698 fix3 = _mm_add_ps(fix3,tx);
699 fiy3 = _mm_add_ps(fiy3,ty);
700 fiz3 = _mm_add_ps(fiz3,tz);
702 fjx2 = _mm_add_ps(fjx2,tx);
703 fjy2 = _mm_add_ps(fjy2,ty);
704 fjz2 = _mm_add_ps(fjz2,tz);
706 /**************************
707 * CALCULATE INTERACTIONS *
708 **************************/
710 r33 = _mm_mul_ps(rsq33,rinv33);
712 /* EWALD ELECTROSTATICS */
714 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
715 ewrt = _mm_mul_ps(r33,ewtabscale);
716 ewitab = _mm_cvttps_epi32(ewrt);
717 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
718 ewitab = _mm_slli_epi32(ewitab,2);
719 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
720 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
721 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
722 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
723 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
724 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
725 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
726 velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
727 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
729 /* Update potential sum for this i atom from the interaction with this j atom. */
730 velecsum = _mm_add_ps(velecsum,velec);
734 /* Calculate temporary vectorial force */
735 tx = _mm_mul_ps(fscal,dx33);
736 ty = _mm_mul_ps(fscal,dy33);
737 tz = _mm_mul_ps(fscal,dz33);
739 /* Update vectorial force */
740 fix3 = _mm_add_ps(fix3,tx);
741 fiy3 = _mm_add_ps(fiy3,ty);
742 fiz3 = _mm_add_ps(fiz3,tz);
744 fjx3 = _mm_add_ps(fjx3,tx);
745 fjy3 = _mm_add_ps(fjy3,ty);
746 fjz3 = _mm_add_ps(fjz3,tz);
748 fjptrA = f+j_coord_offsetA;
749 fjptrB = f+j_coord_offsetB;
750 fjptrC = f+j_coord_offsetC;
751 fjptrD = f+j_coord_offsetD;
753 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
754 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
755 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
757 /* Inner loop uses 428 flops */
763 /* Get j neighbor index, and coordinate index */
764 jnrlistA = jjnr[jidx];
765 jnrlistB = jjnr[jidx+1];
766 jnrlistC = jjnr[jidx+2];
767 jnrlistD = jjnr[jidx+3];
768 /* Sign of each element will be negative for non-real atoms.
769 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
770 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
772 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
773 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
774 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
775 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
776 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
777 j_coord_offsetA = DIM*jnrA;
778 j_coord_offsetB = DIM*jnrB;
779 j_coord_offsetC = DIM*jnrC;
780 j_coord_offsetD = DIM*jnrD;
782 /* load j atom coordinates */
783 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
784 x+j_coord_offsetC,x+j_coord_offsetD,
785 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
786 &jy2,&jz2,&jx3,&jy3,&jz3);
788 /* Calculate displacement vector */
789 dx00 = _mm_sub_ps(ix0,jx0);
790 dy00 = _mm_sub_ps(iy0,jy0);
791 dz00 = _mm_sub_ps(iz0,jz0);
792 dx11 = _mm_sub_ps(ix1,jx1);
793 dy11 = _mm_sub_ps(iy1,jy1);
794 dz11 = _mm_sub_ps(iz1,jz1);
795 dx12 = _mm_sub_ps(ix1,jx2);
796 dy12 = _mm_sub_ps(iy1,jy2);
797 dz12 = _mm_sub_ps(iz1,jz2);
798 dx13 = _mm_sub_ps(ix1,jx3);
799 dy13 = _mm_sub_ps(iy1,jy3);
800 dz13 = _mm_sub_ps(iz1,jz3);
801 dx21 = _mm_sub_ps(ix2,jx1);
802 dy21 = _mm_sub_ps(iy2,jy1);
803 dz21 = _mm_sub_ps(iz2,jz1);
804 dx22 = _mm_sub_ps(ix2,jx2);
805 dy22 = _mm_sub_ps(iy2,jy2);
806 dz22 = _mm_sub_ps(iz2,jz2);
807 dx23 = _mm_sub_ps(ix2,jx3);
808 dy23 = _mm_sub_ps(iy2,jy3);
809 dz23 = _mm_sub_ps(iz2,jz3);
810 dx31 = _mm_sub_ps(ix3,jx1);
811 dy31 = _mm_sub_ps(iy3,jy1);
812 dz31 = _mm_sub_ps(iz3,jz1);
813 dx32 = _mm_sub_ps(ix3,jx2);
814 dy32 = _mm_sub_ps(iy3,jy2);
815 dz32 = _mm_sub_ps(iz3,jz2);
816 dx33 = _mm_sub_ps(ix3,jx3);
817 dy33 = _mm_sub_ps(iy3,jy3);
818 dz33 = _mm_sub_ps(iz3,jz3);
820 /* Calculate squared distance and things based on it */
821 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
822 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
823 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
824 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
825 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
826 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
827 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
828 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
829 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
830 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
832 rinv00 = gmx_mm_invsqrt_ps(rsq00);
833 rinv11 = gmx_mm_invsqrt_ps(rsq11);
834 rinv12 = gmx_mm_invsqrt_ps(rsq12);
835 rinv13 = gmx_mm_invsqrt_ps(rsq13);
836 rinv21 = gmx_mm_invsqrt_ps(rsq21);
837 rinv22 = gmx_mm_invsqrt_ps(rsq22);
838 rinv23 = gmx_mm_invsqrt_ps(rsq23);
839 rinv31 = gmx_mm_invsqrt_ps(rsq31);
840 rinv32 = gmx_mm_invsqrt_ps(rsq32);
841 rinv33 = gmx_mm_invsqrt_ps(rsq33);
843 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
844 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
845 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
846 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
847 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
848 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
849 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
850 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
851 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
853 fjx0 = _mm_setzero_ps();
854 fjy0 = _mm_setzero_ps();
855 fjz0 = _mm_setzero_ps();
856 fjx1 = _mm_setzero_ps();
857 fjy1 = _mm_setzero_ps();
858 fjz1 = _mm_setzero_ps();
859 fjx2 = _mm_setzero_ps();
860 fjy2 = _mm_setzero_ps();
861 fjz2 = _mm_setzero_ps();
862 fjx3 = _mm_setzero_ps();
863 fjy3 = _mm_setzero_ps();
864 fjz3 = _mm_setzero_ps();
866 /**************************
867 * CALCULATE INTERACTIONS *
868 **************************/
870 r00 = _mm_mul_ps(rsq00,rinv00);
871 r00 = _mm_andnot_ps(dummy_mask,r00);
873 /* Calculate table index by multiplying r with table scale and truncate to integer */
874 rt = _mm_mul_ps(r00,vftabscale);
875 vfitab = _mm_cvttps_epi32(rt);
876 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
877 vfitab = _mm_slli_epi32(vfitab,3);
879 /* CUBIC SPLINE TABLE DISPERSION */
880 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
881 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
882 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
883 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
884 _MM_TRANSPOSE4_PS(Y,F,G,H);
885 Heps = _mm_mul_ps(vfeps,H);
886 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
887 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
888 vvdw6 = _mm_mul_ps(c6_00,VV);
889 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
890 fvdw6 = _mm_mul_ps(c6_00,FF);
892 /* CUBIC SPLINE TABLE REPULSION */
893 vfitab = _mm_add_epi32(vfitab,ifour);
894 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
895 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
896 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
897 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
898 _MM_TRANSPOSE4_PS(Y,F,G,H);
899 Heps = _mm_mul_ps(vfeps,H);
900 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
901 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
902 vvdw12 = _mm_mul_ps(c12_00,VV);
903 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
904 fvdw12 = _mm_mul_ps(c12_00,FF);
905 vvdw = _mm_add_ps(vvdw12,vvdw6);
906 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
908 /* Update potential sum for this i atom from the interaction with this j atom. */
909 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
910 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
914 fscal = _mm_andnot_ps(dummy_mask,fscal);
916 /* Calculate temporary vectorial force */
917 tx = _mm_mul_ps(fscal,dx00);
918 ty = _mm_mul_ps(fscal,dy00);
919 tz = _mm_mul_ps(fscal,dz00);
921 /* Update vectorial force */
922 fix0 = _mm_add_ps(fix0,tx);
923 fiy0 = _mm_add_ps(fiy0,ty);
924 fiz0 = _mm_add_ps(fiz0,tz);
926 fjx0 = _mm_add_ps(fjx0,tx);
927 fjy0 = _mm_add_ps(fjy0,ty);
928 fjz0 = _mm_add_ps(fjz0,tz);
930 /**************************
931 * CALCULATE INTERACTIONS *
932 **************************/
934 r11 = _mm_mul_ps(rsq11,rinv11);
935 r11 = _mm_andnot_ps(dummy_mask,r11);
937 /* EWALD ELECTROSTATICS */
939 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
940 ewrt = _mm_mul_ps(r11,ewtabscale);
941 ewitab = _mm_cvttps_epi32(ewrt);
942 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
943 ewitab = _mm_slli_epi32(ewitab,2);
944 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
945 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
946 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
947 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
948 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
949 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
950 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
951 velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
952 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
954 /* Update potential sum for this i atom from the interaction with this j atom. */
955 velec = _mm_andnot_ps(dummy_mask,velec);
956 velecsum = _mm_add_ps(velecsum,velec);
960 fscal = _mm_andnot_ps(dummy_mask,fscal);
962 /* Calculate temporary vectorial force */
963 tx = _mm_mul_ps(fscal,dx11);
964 ty = _mm_mul_ps(fscal,dy11);
965 tz = _mm_mul_ps(fscal,dz11);
967 /* Update vectorial force */
968 fix1 = _mm_add_ps(fix1,tx);
969 fiy1 = _mm_add_ps(fiy1,ty);
970 fiz1 = _mm_add_ps(fiz1,tz);
972 fjx1 = _mm_add_ps(fjx1,tx);
973 fjy1 = _mm_add_ps(fjy1,ty);
974 fjz1 = _mm_add_ps(fjz1,tz);
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
980 r12 = _mm_mul_ps(rsq12,rinv12);
981 r12 = _mm_andnot_ps(dummy_mask,r12);
983 /* EWALD ELECTROSTATICS */
985 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
986 ewrt = _mm_mul_ps(r12,ewtabscale);
987 ewitab = _mm_cvttps_epi32(ewrt);
988 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
989 ewitab = _mm_slli_epi32(ewitab,2);
990 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
991 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
992 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
993 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
994 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
995 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
996 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
997 velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
998 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1000 /* Update potential sum for this i atom from the interaction with this j atom. */
1001 velec = _mm_andnot_ps(dummy_mask,velec);
1002 velecsum = _mm_add_ps(velecsum,velec);
1006 fscal = _mm_andnot_ps(dummy_mask,fscal);
1008 /* Calculate temporary vectorial force */
1009 tx = _mm_mul_ps(fscal,dx12);
1010 ty = _mm_mul_ps(fscal,dy12);
1011 tz = _mm_mul_ps(fscal,dz12);
1013 /* Update vectorial force */
1014 fix1 = _mm_add_ps(fix1,tx);
1015 fiy1 = _mm_add_ps(fiy1,ty);
1016 fiz1 = _mm_add_ps(fiz1,tz);
1018 fjx2 = _mm_add_ps(fjx2,tx);
1019 fjy2 = _mm_add_ps(fjy2,ty);
1020 fjz2 = _mm_add_ps(fjz2,tz);
1022 /**************************
1023 * CALCULATE INTERACTIONS *
1024 **************************/
1026 r13 = _mm_mul_ps(rsq13,rinv13);
1027 r13 = _mm_andnot_ps(dummy_mask,r13);
1029 /* EWALD ELECTROSTATICS */
1031 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1032 ewrt = _mm_mul_ps(r13,ewtabscale);
1033 ewitab = _mm_cvttps_epi32(ewrt);
1034 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1035 ewitab = _mm_slli_epi32(ewitab,2);
1036 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1037 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1038 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1039 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1040 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1041 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1042 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1043 velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
1044 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1046 /* Update potential sum for this i atom from the interaction with this j atom. */
1047 velec = _mm_andnot_ps(dummy_mask,velec);
1048 velecsum = _mm_add_ps(velecsum,velec);
1052 fscal = _mm_andnot_ps(dummy_mask,fscal);
1054 /* Calculate temporary vectorial force */
1055 tx = _mm_mul_ps(fscal,dx13);
1056 ty = _mm_mul_ps(fscal,dy13);
1057 tz = _mm_mul_ps(fscal,dz13);
1059 /* Update vectorial force */
1060 fix1 = _mm_add_ps(fix1,tx);
1061 fiy1 = _mm_add_ps(fiy1,ty);
1062 fiz1 = _mm_add_ps(fiz1,tz);
1064 fjx3 = _mm_add_ps(fjx3,tx);
1065 fjy3 = _mm_add_ps(fjy3,ty);
1066 fjz3 = _mm_add_ps(fjz3,tz);
1068 /**************************
1069 * CALCULATE INTERACTIONS *
1070 **************************/
1072 r21 = _mm_mul_ps(rsq21,rinv21);
1073 r21 = _mm_andnot_ps(dummy_mask,r21);
1075 /* EWALD ELECTROSTATICS */
1077 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1078 ewrt = _mm_mul_ps(r21,ewtabscale);
1079 ewitab = _mm_cvttps_epi32(ewrt);
1080 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1081 ewitab = _mm_slli_epi32(ewitab,2);
1082 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1083 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1084 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1085 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1086 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1087 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1088 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1089 velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
1090 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
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 /* EWALD ELECTROSTATICS */
1123 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1124 ewrt = _mm_mul_ps(r22,ewtabscale);
1125 ewitab = _mm_cvttps_epi32(ewrt);
1126 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1127 ewitab = _mm_slli_epi32(ewitab,2);
1128 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1129 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1130 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1131 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1132 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1133 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1134 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1135 velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
1136 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1138 /* Update potential sum for this i atom from the interaction with this j atom. */
1139 velec = _mm_andnot_ps(dummy_mask,velec);
1140 velecsum = _mm_add_ps(velecsum,velec);
1144 fscal = _mm_andnot_ps(dummy_mask,fscal);
1146 /* Calculate temporary vectorial force */
1147 tx = _mm_mul_ps(fscal,dx22);
1148 ty = _mm_mul_ps(fscal,dy22);
1149 tz = _mm_mul_ps(fscal,dz22);
1151 /* Update vectorial force */
1152 fix2 = _mm_add_ps(fix2,tx);
1153 fiy2 = _mm_add_ps(fiy2,ty);
1154 fiz2 = _mm_add_ps(fiz2,tz);
1156 fjx2 = _mm_add_ps(fjx2,tx);
1157 fjy2 = _mm_add_ps(fjy2,ty);
1158 fjz2 = _mm_add_ps(fjz2,tz);
1160 /**************************
1161 * CALCULATE INTERACTIONS *
1162 **************************/
1164 r23 = _mm_mul_ps(rsq23,rinv23);
1165 r23 = _mm_andnot_ps(dummy_mask,r23);
1167 /* EWALD ELECTROSTATICS */
1169 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1170 ewrt = _mm_mul_ps(r23,ewtabscale);
1171 ewitab = _mm_cvttps_epi32(ewrt);
1172 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1173 ewitab = _mm_slli_epi32(ewitab,2);
1174 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1175 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1176 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1177 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1178 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1179 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1180 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1181 velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
1182 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1184 /* Update potential sum for this i atom from the interaction with this j atom. */
1185 velec = _mm_andnot_ps(dummy_mask,velec);
1186 velecsum = _mm_add_ps(velecsum,velec);
1190 fscal = _mm_andnot_ps(dummy_mask,fscal);
1192 /* Calculate temporary vectorial force */
1193 tx = _mm_mul_ps(fscal,dx23);
1194 ty = _mm_mul_ps(fscal,dy23);
1195 tz = _mm_mul_ps(fscal,dz23);
1197 /* Update vectorial force */
1198 fix2 = _mm_add_ps(fix2,tx);
1199 fiy2 = _mm_add_ps(fiy2,ty);
1200 fiz2 = _mm_add_ps(fiz2,tz);
1202 fjx3 = _mm_add_ps(fjx3,tx);
1203 fjy3 = _mm_add_ps(fjy3,ty);
1204 fjz3 = _mm_add_ps(fjz3,tz);
1206 /**************************
1207 * CALCULATE INTERACTIONS *
1208 **************************/
1210 r31 = _mm_mul_ps(rsq31,rinv31);
1211 r31 = _mm_andnot_ps(dummy_mask,r31);
1213 /* EWALD ELECTROSTATICS */
1215 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1216 ewrt = _mm_mul_ps(r31,ewtabscale);
1217 ewitab = _mm_cvttps_epi32(ewrt);
1218 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1219 ewitab = _mm_slli_epi32(ewitab,2);
1220 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1221 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1222 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1223 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1224 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1225 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1226 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1227 velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
1228 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1230 /* Update potential sum for this i atom from the interaction with this j atom. */
1231 velec = _mm_andnot_ps(dummy_mask,velec);
1232 velecsum = _mm_add_ps(velecsum,velec);
1236 fscal = _mm_andnot_ps(dummy_mask,fscal);
1238 /* Calculate temporary vectorial force */
1239 tx = _mm_mul_ps(fscal,dx31);
1240 ty = _mm_mul_ps(fscal,dy31);
1241 tz = _mm_mul_ps(fscal,dz31);
1243 /* Update vectorial force */
1244 fix3 = _mm_add_ps(fix3,tx);
1245 fiy3 = _mm_add_ps(fiy3,ty);
1246 fiz3 = _mm_add_ps(fiz3,tz);
1248 fjx1 = _mm_add_ps(fjx1,tx);
1249 fjy1 = _mm_add_ps(fjy1,ty);
1250 fjz1 = _mm_add_ps(fjz1,tz);
1252 /**************************
1253 * CALCULATE INTERACTIONS *
1254 **************************/
1256 r32 = _mm_mul_ps(rsq32,rinv32);
1257 r32 = _mm_andnot_ps(dummy_mask,r32);
1259 /* EWALD ELECTROSTATICS */
1261 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1262 ewrt = _mm_mul_ps(r32,ewtabscale);
1263 ewitab = _mm_cvttps_epi32(ewrt);
1264 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1265 ewitab = _mm_slli_epi32(ewitab,2);
1266 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1267 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1268 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1269 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1270 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1271 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1272 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1273 velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
1274 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1276 /* Update potential sum for this i atom from the interaction with this j atom. */
1277 velec = _mm_andnot_ps(dummy_mask,velec);
1278 velecsum = _mm_add_ps(velecsum,velec);
1282 fscal = _mm_andnot_ps(dummy_mask,fscal);
1284 /* Calculate temporary vectorial force */
1285 tx = _mm_mul_ps(fscal,dx32);
1286 ty = _mm_mul_ps(fscal,dy32);
1287 tz = _mm_mul_ps(fscal,dz32);
1289 /* Update vectorial force */
1290 fix3 = _mm_add_ps(fix3,tx);
1291 fiy3 = _mm_add_ps(fiy3,ty);
1292 fiz3 = _mm_add_ps(fiz3,tz);
1294 fjx2 = _mm_add_ps(fjx2,tx);
1295 fjy2 = _mm_add_ps(fjy2,ty);
1296 fjz2 = _mm_add_ps(fjz2,tz);
1298 /**************************
1299 * CALCULATE INTERACTIONS *
1300 **************************/
1302 r33 = _mm_mul_ps(rsq33,rinv33);
1303 r33 = _mm_andnot_ps(dummy_mask,r33);
1305 /* EWALD ELECTROSTATICS */
1307 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1308 ewrt = _mm_mul_ps(r33,ewtabscale);
1309 ewitab = _mm_cvttps_epi32(ewrt);
1310 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1311 ewitab = _mm_slli_epi32(ewitab,2);
1312 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1313 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1314 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1315 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1316 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1317 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1318 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1319 velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
1320 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1322 /* Update potential sum for this i atom from the interaction with this j atom. */
1323 velec = _mm_andnot_ps(dummy_mask,velec);
1324 velecsum = _mm_add_ps(velecsum,velec);
1328 fscal = _mm_andnot_ps(dummy_mask,fscal);
1330 /* Calculate temporary vectorial force */
1331 tx = _mm_mul_ps(fscal,dx33);
1332 ty = _mm_mul_ps(fscal,dy33);
1333 tz = _mm_mul_ps(fscal,dz33);
1335 /* Update vectorial force */
1336 fix3 = _mm_add_ps(fix3,tx);
1337 fiy3 = _mm_add_ps(fiy3,ty);
1338 fiz3 = _mm_add_ps(fiz3,tz);
1340 fjx3 = _mm_add_ps(fjx3,tx);
1341 fjy3 = _mm_add_ps(fjy3,ty);
1342 fjz3 = _mm_add_ps(fjz3,tz);
1344 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1345 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1346 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1347 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1349 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1350 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1351 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1353 /* Inner loop uses 438 flops */
1356 /* End of innermost loop */
1358 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1359 f+i_coord_offset,fshift+i_shift_offset);
1362 /* Update potential energies */
1363 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1364 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1366 /* Increment number of inner iterations */
1367 inneriter += j_index_end - j_index_start;
1369 /* Outer loop uses 26 flops */
1372 /* Increment number of outer iterations */
1375 /* Update outer/inner flops */
1377 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*438);
1380 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_sse4_1_single
1381 * Electrostatics interaction: Ewald
1382 * VdW interaction: CubicSplineTable
1383 * Geometry: Water4-Water4
1384 * Calculate force/pot: Force
1387 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_sse4_1_single
1388 (t_nblist * gmx_restrict nlist,
1389 rvec * gmx_restrict xx,
1390 rvec * gmx_restrict ff,
1391 t_forcerec * gmx_restrict fr,
1392 t_mdatoms * gmx_restrict mdatoms,
1393 nb_kernel_data_t * gmx_restrict kernel_data,
1394 t_nrnb * gmx_restrict nrnb)
1396 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1397 * just 0 for non-waters.
1398 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1399 * jnr indices corresponding to data put in the four positions in the SIMD register.
1401 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1402 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1403 int jnrA,jnrB,jnrC,jnrD;
1404 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1405 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1406 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1407 real rcutoff_scalar;
1408 real *shiftvec,*fshift,*x,*f;
1409 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1410 real scratch[4*DIM];
1411 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1413 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1415 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1417 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1419 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1420 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1421 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1422 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1423 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1424 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1425 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1426 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1427 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1428 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1429 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1430 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1431 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1432 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1433 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1434 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1435 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1436 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1437 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1438 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1441 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1444 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1445 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1447 __m128i ifour = _mm_set1_epi32(4);
1448 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1451 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1453 __m128 dummy_mask,cutoff_mask;
1454 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1455 __m128 one = _mm_set1_ps(1.0);
1456 __m128 two = _mm_set1_ps(2.0);
1462 jindex = nlist->jindex;
1464 shiftidx = nlist->shift;
1466 shiftvec = fr->shift_vec[0];
1467 fshift = fr->fshift[0];
1468 facel = _mm_set1_ps(fr->epsfac);
1469 charge = mdatoms->chargeA;
1470 nvdwtype = fr->ntype;
1471 vdwparam = fr->nbfp;
1472 vdwtype = mdatoms->typeA;
1474 vftab = kernel_data->table_vdw->data;
1475 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1477 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1478 ewtab = fr->ic->tabq_coul_F;
1479 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1480 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1482 /* Setup water-specific parameters */
1483 inr = nlist->iinr[0];
1484 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1485 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1486 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1487 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1489 jq1 = _mm_set1_ps(charge[inr+1]);
1490 jq2 = _mm_set1_ps(charge[inr+2]);
1491 jq3 = _mm_set1_ps(charge[inr+3]);
1492 vdwjidx0A = 2*vdwtype[inr+0];
1493 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1494 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1495 qq11 = _mm_mul_ps(iq1,jq1);
1496 qq12 = _mm_mul_ps(iq1,jq2);
1497 qq13 = _mm_mul_ps(iq1,jq3);
1498 qq21 = _mm_mul_ps(iq2,jq1);
1499 qq22 = _mm_mul_ps(iq2,jq2);
1500 qq23 = _mm_mul_ps(iq2,jq3);
1501 qq31 = _mm_mul_ps(iq3,jq1);
1502 qq32 = _mm_mul_ps(iq3,jq2);
1503 qq33 = _mm_mul_ps(iq3,jq3);
1505 /* Avoid stupid compiler warnings */
1506 jnrA = jnrB = jnrC = jnrD = 0;
1507 j_coord_offsetA = 0;
1508 j_coord_offsetB = 0;
1509 j_coord_offsetC = 0;
1510 j_coord_offsetD = 0;
1515 for(iidx=0;iidx<4*DIM;iidx++)
1517 scratch[iidx] = 0.0;
1520 /* Start outer loop over neighborlists */
1521 for(iidx=0; iidx<nri; iidx++)
1523 /* Load shift vector for this list */
1524 i_shift_offset = DIM*shiftidx[iidx];
1526 /* Load limits for loop over neighbors */
1527 j_index_start = jindex[iidx];
1528 j_index_end = jindex[iidx+1];
1530 /* Get outer coordinate index */
1532 i_coord_offset = DIM*inr;
1534 /* Load i particle coords and add shift vector */
1535 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1536 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1538 fix0 = _mm_setzero_ps();
1539 fiy0 = _mm_setzero_ps();
1540 fiz0 = _mm_setzero_ps();
1541 fix1 = _mm_setzero_ps();
1542 fiy1 = _mm_setzero_ps();
1543 fiz1 = _mm_setzero_ps();
1544 fix2 = _mm_setzero_ps();
1545 fiy2 = _mm_setzero_ps();
1546 fiz2 = _mm_setzero_ps();
1547 fix3 = _mm_setzero_ps();
1548 fiy3 = _mm_setzero_ps();
1549 fiz3 = _mm_setzero_ps();
1551 /* Start inner kernel loop */
1552 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1555 /* Get j neighbor index, and coordinate index */
1557 jnrB = jjnr[jidx+1];
1558 jnrC = jjnr[jidx+2];
1559 jnrD = jjnr[jidx+3];
1560 j_coord_offsetA = DIM*jnrA;
1561 j_coord_offsetB = DIM*jnrB;
1562 j_coord_offsetC = DIM*jnrC;
1563 j_coord_offsetD = DIM*jnrD;
1565 /* load j atom coordinates */
1566 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1567 x+j_coord_offsetC,x+j_coord_offsetD,
1568 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1569 &jy2,&jz2,&jx3,&jy3,&jz3);
1571 /* Calculate displacement vector */
1572 dx00 = _mm_sub_ps(ix0,jx0);
1573 dy00 = _mm_sub_ps(iy0,jy0);
1574 dz00 = _mm_sub_ps(iz0,jz0);
1575 dx11 = _mm_sub_ps(ix1,jx1);
1576 dy11 = _mm_sub_ps(iy1,jy1);
1577 dz11 = _mm_sub_ps(iz1,jz1);
1578 dx12 = _mm_sub_ps(ix1,jx2);
1579 dy12 = _mm_sub_ps(iy1,jy2);
1580 dz12 = _mm_sub_ps(iz1,jz2);
1581 dx13 = _mm_sub_ps(ix1,jx3);
1582 dy13 = _mm_sub_ps(iy1,jy3);
1583 dz13 = _mm_sub_ps(iz1,jz3);
1584 dx21 = _mm_sub_ps(ix2,jx1);
1585 dy21 = _mm_sub_ps(iy2,jy1);
1586 dz21 = _mm_sub_ps(iz2,jz1);
1587 dx22 = _mm_sub_ps(ix2,jx2);
1588 dy22 = _mm_sub_ps(iy2,jy2);
1589 dz22 = _mm_sub_ps(iz2,jz2);
1590 dx23 = _mm_sub_ps(ix2,jx3);
1591 dy23 = _mm_sub_ps(iy2,jy3);
1592 dz23 = _mm_sub_ps(iz2,jz3);
1593 dx31 = _mm_sub_ps(ix3,jx1);
1594 dy31 = _mm_sub_ps(iy3,jy1);
1595 dz31 = _mm_sub_ps(iz3,jz1);
1596 dx32 = _mm_sub_ps(ix3,jx2);
1597 dy32 = _mm_sub_ps(iy3,jy2);
1598 dz32 = _mm_sub_ps(iz3,jz2);
1599 dx33 = _mm_sub_ps(ix3,jx3);
1600 dy33 = _mm_sub_ps(iy3,jy3);
1601 dz33 = _mm_sub_ps(iz3,jz3);
1603 /* Calculate squared distance and things based on it */
1604 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1605 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1606 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1607 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1608 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1609 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1610 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1611 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1612 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1613 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1615 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1616 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1617 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1618 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1619 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1620 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1621 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1622 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1623 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1624 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1626 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1627 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1628 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1629 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1630 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1631 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1632 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1633 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1634 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1636 fjx0 = _mm_setzero_ps();
1637 fjy0 = _mm_setzero_ps();
1638 fjz0 = _mm_setzero_ps();
1639 fjx1 = _mm_setzero_ps();
1640 fjy1 = _mm_setzero_ps();
1641 fjz1 = _mm_setzero_ps();
1642 fjx2 = _mm_setzero_ps();
1643 fjy2 = _mm_setzero_ps();
1644 fjz2 = _mm_setzero_ps();
1645 fjx3 = _mm_setzero_ps();
1646 fjy3 = _mm_setzero_ps();
1647 fjz3 = _mm_setzero_ps();
1649 /**************************
1650 * CALCULATE INTERACTIONS *
1651 **************************/
1653 r00 = _mm_mul_ps(rsq00,rinv00);
1655 /* Calculate table index by multiplying r with table scale and truncate to integer */
1656 rt = _mm_mul_ps(r00,vftabscale);
1657 vfitab = _mm_cvttps_epi32(rt);
1658 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1659 vfitab = _mm_slli_epi32(vfitab,3);
1661 /* CUBIC SPLINE TABLE DISPERSION */
1662 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1663 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1664 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1665 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1666 _MM_TRANSPOSE4_PS(Y,F,G,H);
1667 Heps = _mm_mul_ps(vfeps,H);
1668 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1669 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1670 fvdw6 = _mm_mul_ps(c6_00,FF);
1672 /* CUBIC SPLINE TABLE REPULSION */
1673 vfitab = _mm_add_epi32(vfitab,ifour);
1674 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1675 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1676 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1677 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1678 _MM_TRANSPOSE4_PS(Y,F,G,H);
1679 Heps = _mm_mul_ps(vfeps,H);
1680 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1681 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1682 fvdw12 = _mm_mul_ps(c12_00,FF);
1683 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1687 /* Calculate temporary vectorial force */
1688 tx = _mm_mul_ps(fscal,dx00);
1689 ty = _mm_mul_ps(fscal,dy00);
1690 tz = _mm_mul_ps(fscal,dz00);
1692 /* Update vectorial force */
1693 fix0 = _mm_add_ps(fix0,tx);
1694 fiy0 = _mm_add_ps(fiy0,ty);
1695 fiz0 = _mm_add_ps(fiz0,tz);
1697 fjx0 = _mm_add_ps(fjx0,tx);
1698 fjy0 = _mm_add_ps(fjy0,ty);
1699 fjz0 = _mm_add_ps(fjz0,tz);
1701 /**************************
1702 * CALCULATE INTERACTIONS *
1703 **************************/
1705 r11 = _mm_mul_ps(rsq11,rinv11);
1707 /* EWALD ELECTROSTATICS */
1709 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1710 ewrt = _mm_mul_ps(r11,ewtabscale);
1711 ewitab = _mm_cvttps_epi32(ewrt);
1712 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1713 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1714 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1716 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1717 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1721 /* Calculate temporary vectorial force */
1722 tx = _mm_mul_ps(fscal,dx11);
1723 ty = _mm_mul_ps(fscal,dy11);
1724 tz = _mm_mul_ps(fscal,dz11);
1726 /* Update vectorial force */
1727 fix1 = _mm_add_ps(fix1,tx);
1728 fiy1 = _mm_add_ps(fiy1,ty);
1729 fiz1 = _mm_add_ps(fiz1,tz);
1731 fjx1 = _mm_add_ps(fjx1,tx);
1732 fjy1 = _mm_add_ps(fjy1,ty);
1733 fjz1 = _mm_add_ps(fjz1,tz);
1735 /**************************
1736 * CALCULATE INTERACTIONS *
1737 **************************/
1739 r12 = _mm_mul_ps(rsq12,rinv12);
1741 /* EWALD ELECTROSTATICS */
1743 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1744 ewrt = _mm_mul_ps(r12,ewtabscale);
1745 ewitab = _mm_cvttps_epi32(ewrt);
1746 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1747 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1748 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1750 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1751 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1755 /* Calculate temporary vectorial force */
1756 tx = _mm_mul_ps(fscal,dx12);
1757 ty = _mm_mul_ps(fscal,dy12);
1758 tz = _mm_mul_ps(fscal,dz12);
1760 /* Update vectorial force */
1761 fix1 = _mm_add_ps(fix1,tx);
1762 fiy1 = _mm_add_ps(fiy1,ty);
1763 fiz1 = _mm_add_ps(fiz1,tz);
1765 fjx2 = _mm_add_ps(fjx2,tx);
1766 fjy2 = _mm_add_ps(fjy2,ty);
1767 fjz2 = _mm_add_ps(fjz2,tz);
1769 /**************************
1770 * CALCULATE INTERACTIONS *
1771 **************************/
1773 r13 = _mm_mul_ps(rsq13,rinv13);
1775 /* EWALD ELECTROSTATICS */
1777 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1778 ewrt = _mm_mul_ps(r13,ewtabscale);
1779 ewitab = _mm_cvttps_epi32(ewrt);
1780 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1781 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1782 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1784 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1785 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1789 /* Calculate temporary vectorial force */
1790 tx = _mm_mul_ps(fscal,dx13);
1791 ty = _mm_mul_ps(fscal,dy13);
1792 tz = _mm_mul_ps(fscal,dz13);
1794 /* Update vectorial force */
1795 fix1 = _mm_add_ps(fix1,tx);
1796 fiy1 = _mm_add_ps(fiy1,ty);
1797 fiz1 = _mm_add_ps(fiz1,tz);
1799 fjx3 = _mm_add_ps(fjx3,tx);
1800 fjy3 = _mm_add_ps(fjy3,ty);
1801 fjz3 = _mm_add_ps(fjz3,tz);
1803 /**************************
1804 * CALCULATE INTERACTIONS *
1805 **************************/
1807 r21 = _mm_mul_ps(rsq21,rinv21);
1809 /* EWALD ELECTROSTATICS */
1811 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1812 ewrt = _mm_mul_ps(r21,ewtabscale);
1813 ewitab = _mm_cvttps_epi32(ewrt);
1814 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1815 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1816 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1818 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1819 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1823 /* Calculate temporary vectorial force */
1824 tx = _mm_mul_ps(fscal,dx21);
1825 ty = _mm_mul_ps(fscal,dy21);
1826 tz = _mm_mul_ps(fscal,dz21);
1828 /* Update vectorial force */
1829 fix2 = _mm_add_ps(fix2,tx);
1830 fiy2 = _mm_add_ps(fiy2,ty);
1831 fiz2 = _mm_add_ps(fiz2,tz);
1833 fjx1 = _mm_add_ps(fjx1,tx);
1834 fjy1 = _mm_add_ps(fjy1,ty);
1835 fjz1 = _mm_add_ps(fjz1,tz);
1837 /**************************
1838 * CALCULATE INTERACTIONS *
1839 **************************/
1841 r22 = _mm_mul_ps(rsq22,rinv22);
1843 /* EWALD ELECTROSTATICS */
1845 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1846 ewrt = _mm_mul_ps(r22,ewtabscale);
1847 ewitab = _mm_cvttps_epi32(ewrt);
1848 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1849 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1850 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1852 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1853 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1857 /* Calculate temporary vectorial force */
1858 tx = _mm_mul_ps(fscal,dx22);
1859 ty = _mm_mul_ps(fscal,dy22);
1860 tz = _mm_mul_ps(fscal,dz22);
1862 /* Update vectorial force */
1863 fix2 = _mm_add_ps(fix2,tx);
1864 fiy2 = _mm_add_ps(fiy2,ty);
1865 fiz2 = _mm_add_ps(fiz2,tz);
1867 fjx2 = _mm_add_ps(fjx2,tx);
1868 fjy2 = _mm_add_ps(fjy2,ty);
1869 fjz2 = _mm_add_ps(fjz2,tz);
1871 /**************************
1872 * CALCULATE INTERACTIONS *
1873 **************************/
1875 r23 = _mm_mul_ps(rsq23,rinv23);
1877 /* EWALD ELECTROSTATICS */
1879 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1880 ewrt = _mm_mul_ps(r23,ewtabscale);
1881 ewitab = _mm_cvttps_epi32(ewrt);
1882 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1883 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1884 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1886 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1887 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1891 /* Calculate temporary vectorial force */
1892 tx = _mm_mul_ps(fscal,dx23);
1893 ty = _mm_mul_ps(fscal,dy23);
1894 tz = _mm_mul_ps(fscal,dz23);
1896 /* Update vectorial force */
1897 fix2 = _mm_add_ps(fix2,tx);
1898 fiy2 = _mm_add_ps(fiy2,ty);
1899 fiz2 = _mm_add_ps(fiz2,tz);
1901 fjx3 = _mm_add_ps(fjx3,tx);
1902 fjy3 = _mm_add_ps(fjy3,ty);
1903 fjz3 = _mm_add_ps(fjz3,tz);
1905 /**************************
1906 * CALCULATE INTERACTIONS *
1907 **************************/
1909 r31 = _mm_mul_ps(rsq31,rinv31);
1911 /* EWALD ELECTROSTATICS */
1913 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1914 ewrt = _mm_mul_ps(r31,ewtabscale);
1915 ewitab = _mm_cvttps_epi32(ewrt);
1916 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1917 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1918 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1920 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1921 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1925 /* Calculate temporary vectorial force */
1926 tx = _mm_mul_ps(fscal,dx31);
1927 ty = _mm_mul_ps(fscal,dy31);
1928 tz = _mm_mul_ps(fscal,dz31);
1930 /* Update vectorial force */
1931 fix3 = _mm_add_ps(fix3,tx);
1932 fiy3 = _mm_add_ps(fiy3,ty);
1933 fiz3 = _mm_add_ps(fiz3,tz);
1935 fjx1 = _mm_add_ps(fjx1,tx);
1936 fjy1 = _mm_add_ps(fjy1,ty);
1937 fjz1 = _mm_add_ps(fjz1,tz);
1939 /**************************
1940 * CALCULATE INTERACTIONS *
1941 **************************/
1943 r32 = _mm_mul_ps(rsq32,rinv32);
1945 /* EWALD ELECTROSTATICS */
1947 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1948 ewrt = _mm_mul_ps(r32,ewtabscale);
1949 ewitab = _mm_cvttps_epi32(ewrt);
1950 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1951 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1952 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1954 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1955 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1959 /* Calculate temporary vectorial force */
1960 tx = _mm_mul_ps(fscal,dx32);
1961 ty = _mm_mul_ps(fscal,dy32);
1962 tz = _mm_mul_ps(fscal,dz32);
1964 /* Update vectorial force */
1965 fix3 = _mm_add_ps(fix3,tx);
1966 fiy3 = _mm_add_ps(fiy3,ty);
1967 fiz3 = _mm_add_ps(fiz3,tz);
1969 fjx2 = _mm_add_ps(fjx2,tx);
1970 fjy2 = _mm_add_ps(fjy2,ty);
1971 fjz2 = _mm_add_ps(fjz2,tz);
1973 /**************************
1974 * CALCULATE INTERACTIONS *
1975 **************************/
1977 r33 = _mm_mul_ps(rsq33,rinv33);
1979 /* EWALD ELECTROSTATICS */
1981 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1982 ewrt = _mm_mul_ps(r33,ewtabscale);
1983 ewitab = _mm_cvttps_epi32(ewrt);
1984 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1985 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1986 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1988 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1989 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1993 /* Calculate temporary vectorial force */
1994 tx = _mm_mul_ps(fscal,dx33);
1995 ty = _mm_mul_ps(fscal,dy33);
1996 tz = _mm_mul_ps(fscal,dz33);
1998 /* Update vectorial force */
1999 fix3 = _mm_add_ps(fix3,tx);
2000 fiy3 = _mm_add_ps(fiy3,ty);
2001 fiz3 = _mm_add_ps(fiz3,tz);
2003 fjx3 = _mm_add_ps(fjx3,tx);
2004 fjy3 = _mm_add_ps(fjy3,ty);
2005 fjz3 = _mm_add_ps(fjz3,tz);
2007 fjptrA = f+j_coord_offsetA;
2008 fjptrB = f+j_coord_offsetB;
2009 fjptrC = f+j_coord_offsetC;
2010 fjptrD = f+j_coord_offsetD;
2012 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2013 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2014 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2016 /* Inner loop uses 375 flops */
2019 if(jidx<j_index_end)
2022 /* Get j neighbor index, and coordinate index */
2023 jnrlistA = jjnr[jidx];
2024 jnrlistB = jjnr[jidx+1];
2025 jnrlistC = jjnr[jidx+2];
2026 jnrlistD = jjnr[jidx+3];
2027 /* Sign of each element will be negative for non-real atoms.
2028 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2029 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2031 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2032 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2033 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2034 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2035 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2036 j_coord_offsetA = DIM*jnrA;
2037 j_coord_offsetB = DIM*jnrB;
2038 j_coord_offsetC = DIM*jnrC;
2039 j_coord_offsetD = DIM*jnrD;
2041 /* load j atom coordinates */
2042 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2043 x+j_coord_offsetC,x+j_coord_offsetD,
2044 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2045 &jy2,&jz2,&jx3,&jy3,&jz3);
2047 /* Calculate displacement vector */
2048 dx00 = _mm_sub_ps(ix0,jx0);
2049 dy00 = _mm_sub_ps(iy0,jy0);
2050 dz00 = _mm_sub_ps(iz0,jz0);
2051 dx11 = _mm_sub_ps(ix1,jx1);
2052 dy11 = _mm_sub_ps(iy1,jy1);
2053 dz11 = _mm_sub_ps(iz1,jz1);
2054 dx12 = _mm_sub_ps(ix1,jx2);
2055 dy12 = _mm_sub_ps(iy1,jy2);
2056 dz12 = _mm_sub_ps(iz1,jz2);
2057 dx13 = _mm_sub_ps(ix1,jx3);
2058 dy13 = _mm_sub_ps(iy1,jy3);
2059 dz13 = _mm_sub_ps(iz1,jz3);
2060 dx21 = _mm_sub_ps(ix2,jx1);
2061 dy21 = _mm_sub_ps(iy2,jy1);
2062 dz21 = _mm_sub_ps(iz2,jz1);
2063 dx22 = _mm_sub_ps(ix2,jx2);
2064 dy22 = _mm_sub_ps(iy2,jy2);
2065 dz22 = _mm_sub_ps(iz2,jz2);
2066 dx23 = _mm_sub_ps(ix2,jx3);
2067 dy23 = _mm_sub_ps(iy2,jy3);
2068 dz23 = _mm_sub_ps(iz2,jz3);
2069 dx31 = _mm_sub_ps(ix3,jx1);
2070 dy31 = _mm_sub_ps(iy3,jy1);
2071 dz31 = _mm_sub_ps(iz3,jz1);
2072 dx32 = _mm_sub_ps(ix3,jx2);
2073 dy32 = _mm_sub_ps(iy3,jy2);
2074 dz32 = _mm_sub_ps(iz3,jz2);
2075 dx33 = _mm_sub_ps(ix3,jx3);
2076 dy33 = _mm_sub_ps(iy3,jy3);
2077 dz33 = _mm_sub_ps(iz3,jz3);
2079 /* Calculate squared distance and things based on it */
2080 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2081 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2082 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2083 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2084 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2085 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2086 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2087 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2088 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2089 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2091 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2092 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2093 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2094 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2095 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2096 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2097 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2098 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2099 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2100 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2102 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2103 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2104 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2105 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2106 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2107 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2108 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2109 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2110 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2112 fjx0 = _mm_setzero_ps();
2113 fjy0 = _mm_setzero_ps();
2114 fjz0 = _mm_setzero_ps();
2115 fjx1 = _mm_setzero_ps();
2116 fjy1 = _mm_setzero_ps();
2117 fjz1 = _mm_setzero_ps();
2118 fjx2 = _mm_setzero_ps();
2119 fjy2 = _mm_setzero_ps();
2120 fjz2 = _mm_setzero_ps();
2121 fjx3 = _mm_setzero_ps();
2122 fjy3 = _mm_setzero_ps();
2123 fjz3 = _mm_setzero_ps();
2125 /**************************
2126 * CALCULATE INTERACTIONS *
2127 **************************/
2129 r00 = _mm_mul_ps(rsq00,rinv00);
2130 r00 = _mm_andnot_ps(dummy_mask,r00);
2132 /* Calculate table index by multiplying r with table scale and truncate to integer */
2133 rt = _mm_mul_ps(r00,vftabscale);
2134 vfitab = _mm_cvttps_epi32(rt);
2135 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2136 vfitab = _mm_slli_epi32(vfitab,3);
2138 /* CUBIC SPLINE TABLE DISPERSION */
2139 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2140 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2141 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2142 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2143 _MM_TRANSPOSE4_PS(Y,F,G,H);
2144 Heps = _mm_mul_ps(vfeps,H);
2145 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2146 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2147 fvdw6 = _mm_mul_ps(c6_00,FF);
2149 /* CUBIC SPLINE TABLE REPULSION */
2150 vfitab = _mm_add_epi32(vfitab,ifour);
2151 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2152 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2153 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2154 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2155 _MM_TRANSPOSE4_PS(Y,F,G,H);
2156 Heps = _mm_mul_ps(vfeps,H);
2157 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2158 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2159 fvdw12 = _mm_mul_ps(c12_00,FF);
2160 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
2164 fscal = _mm_andnot_ps(dummy_mask,fscal);
2166 /* Calculate temporary vectorial force */
2167 tx = _mm_mul_ps(fscal,dx00);
2168 ty = _mm_mul_ps(fscal,dy00);
2169 tz = _mm_mul_ps(fscal,dz00);
2171 /* Update vectorial force */
2172 fix0 = _mm_add_ps(fix0,tx);
2173 fiy0 = _mm_add_ps(fiy0,ty);
2174 fiz0 = _mm_add_ps(fiz0,tz);
2176 fjx0 = _mm_add_ps(fjx0,tx);
2177 fjy0 = _mm_add_ps(fjy0,ty);
2178 fjz0 = _mm_add_ps(fjz0,tz);
2180 /**************************
2181 * CALCULATE INTERACTIONS *
2182 **************************/
2184 r11 = _mm_mul_ps(rsq11,rinv11);
2185 r11 = _mm_andnot_ps(dummy_mask,r11);
2187 /* EWALD ELECTROSTATICS */
2189 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2190 ewrt = _mm_mul_ps(r11,ewtabscale);
2191 ewitab = _mm_cvttps_epi32(ewrt);
2192 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2193 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2194 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2196 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2197 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2201 fscal = _mm_andnot_ps(dummy_mask,fscal);
2203 /* Calculate temporary vectorial force */
2204 tx = _mm_mul_ps(fscal,dx11);
2205 ty = _mm_mul_ps(fscal,dy11);
2206 tz = _mm_mul_ps(fscal,dz11);
2208 /* Update vectorial force */
2209 fix1 = _mm_add_ps(fix1,tx);
2210 fiy1 = _mm_add_ps(fiy1,ty);
2211 fiz1 = _mm_add_ps(fiz1,tz);
2213 fjx1 = _mm_add_ps(fjx1,tx);
2214 fjy1 = _mm_add_ps(fjy1,ty);
2215 fjz1 = _mm_add_ps(fjz1,tz);
2217 /**************************
2218 * CALCULATE INTERACTIONS *
2219 **************************/
2221 r12 = _mm_mul_ps(rsq12,rinv12);
2222 r12 = _mm_andnot_ps(dummy_mask,r12);
2224 /* EWALD ELECTROSTATICS */
2226 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2227 ewrt = _mm_mul_ps(r12,ewtabscale);
2228 ewitab = _mm_cvttps_epi32(ewrt);
2229 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2230 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2231 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2233 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2234 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2238 fscal = _mm_andnot_ps(dummy_mask,fscal);
2240 /* Calculate temporary vectorial force */
2241 tx = _mm_mul_ps(fscal,dx12);
2242 ty = _mm_mul_ps(fscal,dy12);
2243 tz = _mm_mul_ps(fscal,dz12);
2245 /* Update vectorial force */
2246 fix1 = _mm_add_ps(fix1,tx);
2247 fiy1 = _mm_add_ps(fiy1,ty);
2248 fiz1 = _mm_add_ps(fiz1,tz);
2250 fjx2 = _mm_add_ps(fjx2,tx);
2251 fjy2 = _mm_add_ps(fjy2,ty);
2252 fjz2 = _mm_add_ps(fjz2,tz);
2254 /**************************
2255 * CALCULATE INTERACTIONS *
2256 **************************/
2258 r13 = _mm_mul_ps(rsq13,rinv13);
2259 r13 = _mm_andnot_ps(dummy_mask,r13);
2261 /* EWALD ELECTROSTATICS */
2263 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2264 ewrt = _mm_mul_ps(r13,ewtabscale);
2265 ewitab = _mm_cvttps_epi32(ewrt);
2266 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2267 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2268 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2270 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2271 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
2275 fscal = _mm_andnot_ps(dummy_mask,fscal);
2277 /* Calculate temporary vectorial force */
2278 tx = _mm_mul_ps(fscal,dx13);
2279 ty = _mm_mul_ps(fscal,dy13);
2280 tz = _mm_mul_ps(fscal,dz13);
2282 /* Update vectorial force */
2283 fix1 = _mm_add_ps(fix1,tx);
2284 fiy1 = _mm_add_ps(fiy1,ty);
2285 fiz1 = _mm_add_ps(fiz1,tz);
2287 fjx3 = _mm_add_ps(fjx3,tx);
2288 fjy3 = _mm_add_ps(fjy3,ty);
2289 fjz3 = _mm_add_ps(fjz3,tz);
2291 /**************************
2292 * CALCULATE INTERACTIONS *
2293 **************************/
2295 r21 = _mm_mul_ps(rsq21,rinv21);
2296 r21 = _mm_andnot_ps(dummy_mask,r21);
2298 /* EWALD ELECTROSTATICS */
2300 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2301 ewrt = _mm_mul_ps(r21,ewtabscale);
2302 ewitab = _mm_cvttps_epi32(ewrt);
2303 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2304 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2305 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2307 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2308 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2312 fscal = _mm_andnot_ps(dummy_mask,fscal);
2314 /* Calculate temporary vectorial force */
2315 tx = _mm_mul_ps(fscal,dx21);
2316 ty = _mm_mul_ps(fscal,dy21);
2317 tz = _mm_mul_ps(fscal,dz21);
2319 /* Update vectorial force */
2320 fix2 = _mm_add_ps(fix2,tx);
2321 fiy2 = _mm_add_ps(fiy2,ty);
2322 fiz2 = _mm_add_ps(fiz2,tz);
2324 fjx1 = _mm_add_ps(fjx1,tx);
2325 fjy1 = _mm_add_ps(fjy1,ty);
2326 fjz1 = _mm_add_ps(fjz1,tz);
2328 /**************************
2329 * CALCULATE INTERACTIONS *
2330 **************************/
2332 r22 = _mm_mul_ps(rsq22,rinv22);
2333 r22 = _mm_andnot_ps(dummy_mask,r22);
2335 /* EWALD ELECTROSTATICS */
2337 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2338 ewrt = _mm_mul_ps(r22,ewtabscale);
2339 ewitab = _mm_cvttps_epi32(ewrt);
2340 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2341 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2342 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2344 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2345 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2349 fscal = _mm_andnot_ps(dummy_mask,fscal);
2351 /* Calculate temporary vectorial force */
2352 tx = _mm_mul_ps(fscal,dx22);
2353 ty = _mm_mul_ps(fscal,dy22);
2354 tz = _mm_mul_ps(fscal,dz22);
2356 /* Update vectorial force */
2357 fix2 = _mm_add_ps(fix2,tx);
2358 fiy2 = _mm_add_ps(fiy2,ty);
2359 fiz2 = _mm_add_ps(fiz2,tz);
2361 fjx2 = _mm_add_ps(fjx2,tx);
2362 fjy2 = _mm_add_ps(fjy2,ty);
2363 fjz2 = _mm_add_ps(fjz2,tz);
2365 /**************************
2366 * CALCULATE INTERACTIONS *
2367 **************************/
2369 r23 = _mm_mul_ps(rsq23,rinv23);
2370 r23 = _mm_andnot_ps(dummy_mask,r23);
2372 /* EWALD ELECTROSTATICS */
2374 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2375 ewrt = _mm_mul_ps(r23,ewtabscale);
2376 ewitab = _mm_cvttps_epi32(ewrt);
2377 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2378 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2379 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2381 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2382 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2386 fscal = _mm_andnot_ps(dummy_mask,fscal);
2388 /* Calculate temporary vectorial force */
2389 tx = _mm_mul_ps(fscal,dx23);
2390 ty = _mm_mul_ps(fscal,dy23);
2391 tz = _mm_mul_ps(fscal,dz23);
2393 /* Update vectorial force */
2394 fix2 = _mm_add_ps(fix2,tx);
2395 fiy2 = _mm_add_ps(fiy2,ty);
2396 fiz2 = _mm_add_ps(fiz2,tz);
2398 fjx3 = _mm_add_ps(fjx3,tx);
2399 fjy3 = _mm_add_ps(fjy3,ty);
2400 fjz3 = _mm_add_ps(fjz3,tz);
2402 /**************************
2403 * CALCULATE INTERACTIONS *
2404 **************************/
2406 r31 = _mm_mul_ps(rsq31,rinv31);
2407 r31 = _mm_andnot_ps(dummy_mask,r31);
2409 /* EWALD ELECTROSTATICS */
2411 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2412 ewrt = _mm_mul_ps(r31,ewtabscale);
2413 ewitab = _mm_cvttps_epi32(ewrt);
2414 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2415 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2416 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2418 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2419 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2423 fscal = _mm_andnot_ps(dummy_mask,fscal);
2425 /* Calculate temporary vectorial force */
2426 tx = _mm_mul_ps(fscal,dx31);
2427 ty = _mm_mul_ps(fscal,dy31);
2428 tz = _mm_mul_ps(fscal,dz31);
2430 /* Update vectorial force */
2431 fix3 = _mm_add_ps(fix3,tx);
2432 fiy3 = _mm_add_ps(fiy3,ty);
2433 fiz3 = _mm_add_ps(fiz3,tz);
2435 fjx1 = _mm_add_ps(fjx1,tx);
2436 fjy1 = _mm_add_ps(fjy1,ty);
2437 fjz1 = _mm_add_ps(fjz1,tz);
2439 /**************************
2440 * CALCULATE INTERACTIONS *
2441 **************************/
2443 r32 = _mm_mul_ps(rsq32,rinv32);
2444 r32 = _mm_andnot_ps(dummy_mask,r32);
2446 /* EWALD ELECTROSTATICS */
2448 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2449 ewrt = _mm_mul_ps(r32,ewtabscale);
2450 ewitab = _mm_cvttps_epi32(ewrt);
2451 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2452 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2453 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2455 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2456 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2460 fscal = _mm_andnot_ps(dummy_mask,fscal);
2462 /* Calculate temporary vectorial force */
2463 tx = _mm_mul_ps(fscal,dx32);
2464 ty = _mm_mul_ps(fscal,dy32);
2465 tz = _mm_mul_ps(fscal,dz32);
2467 /* Update vectorial force */
2468 fix3 = _mm_add_ps(fix3,tx);
2469 fiy3 = _mm_add_ps(fiy3,ty);
2470 fiz3 = _mm_add_ps(fiz3,tz);
2472 fjx2 = _mm_add_ps(fjx2,tx);
2473 fjy2 = _mm_add_ps(fjy2,ty);
2474 fjz2 = _mm_add_ps(fjz2,tz);
2476 /**************************
2477 * CALCULATE INTERACTIONS *
2478 **************************/
2480 r33 = _mm_mul_ps(rsq33,rinv33);
2481 r33 = _mm_andnot_ps(dummy_mask,r33);
2483 /* EWALD ELECTROSTATICS */
2485 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2486 ewrt = _mm_mul_ps(r33,ewtabscale);
2487 ewitab = _mm_cvttps_epi32(ewrt);
2488 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2489 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2490 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2492 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2493 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2497 fscal = _mm_andnot_ps(dummy_mask,fscal);
2499 /* Calculate temporary vectorial force */
2500 tx = _mm_mul_ps(fscal,dx33);
2501 ty = _mm_mul_ps(fscal,dy33);
2502 tz = _mm_mul_ps(fscal,dz33);
2504 /* Update vectorial force */
2505 fix3 = _mm_add_ps(fix3,tx);
2506 fiy3 = _mm_add_ps(fiy3,ty);
2507 fiz3 = _mm_add_ps(fiz3,tz);
2509 fjx3 = _mm_add_ps(fjx3,tx);
2510 fjy3 = _mm_add_ps(fjy3,ty);
2511 fjz3 = _mm_add_ps(fjz3,tz);
2513 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2514 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2515 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2516 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2518 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2519 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2520 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2522 /* Inner loop uses 385 flops */
2525 /* End of innermost loop */
2527 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2528 f+i_coord_offset,fshift+i_shift_offset);
2530 /* Increment number of inner iterations */
2531 inneriter += j_index_end - j_index_start;
2533 /* Outer loop uses 24 flops */
2536 /* Increment number of outer iterations */
2539 /* Update outer/inner flops */
2541 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*385);