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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_sse4_1_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_sse4_1_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
98 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
99 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
100 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
101 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
102 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
103 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
104 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
105 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
106 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
107 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
108 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
109 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
112 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
115 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
116 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
118 __m128i ifour = _mm_set1_epi32(4);
119 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
122 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
124 __m128 dummy_mask,cutoff_mask;
125 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
126 __m128 one = _mm_set1_ps(1.0);
127 __m128 two = _mm_set1_ps(2.0);
133 jindex = nlist->jindex;
135 shiftidx = nlist->shift;
137 shiftvec = fr->shift_vec[0];
138 fshift = fr->fshift[0];
139 facel = _mm_set1_ps(fr->epsfac);
140 charge = mdatoms->chargeA;
141 nvdwtype = fr->ntype;
143 vdwtype = mdatoms->typeA;
145 vftab = kernel_data->table_vdw->data;
146 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
148 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
149 ewtab = fr->ic->tabq_coul_FDV0;
150 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
151 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
153 /* Setup water-specific parameters */
154 inr = nlist->iinr[0];
155 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
156 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
157 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
158 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
160 jq1 = _mm_set1_ps(charge[inr+1]);
161 jq2 = _mm_set1_ps(charge[inr+2]);
162 jq3 = _mm_set1_ps(charge[inr+3]);
163 vdwjidx0A = 2*vdwtype[inr+0];
164 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
165 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
166 qq11 = _mm_mul_ps(iq1,jq1);
167 qq12 = _mm_mul_ps(iq1,jq2);
168 qq13 = _mm_mul_ps(iq1,jq3);
169 qq21 = _mm_mul_ps(iq2,jq1);
170 qq22 = _mm_mul_ps(iq2,jq2);
171 qq23 = _mm_mul_ps(iq2,jq3);
172 qq31 = _mm_mul_ps(iq3,jq1);
173 qq32 = _mm_mul_ps(iq3,jq2);
174 qq33 = _mm_mul_ps(iq3,jq3);
176 /* Avoid stupid compiler warnings */
177 jnrA = jnrB = jnrC = jnrD = 0;
186 for(iidx=0;iidx<4*DIM;iidx++)
191 /* Start outer loop over neighborlists */
192 for(iidx=0; iidx<nri; iidx++)
194 /* Load shift vector for this list */
195 i_shift_offset = DIM*shiftidx[iidx];
197 /* Load limits for loop over neighbors */
198 j_index_start = jindex[iidx];
199 j_index_end = jindex[iidx+1];
201 /* Get outer coordinate index */
203 i_coord_offset = DIM*inr;
205 /* Load i particle coords and add shift vector */
206 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
207 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
209 fix0 = _mm_setzero_ps();
210 fiy0 = _mm_setzero_ps();
211 fiz0 = _mm_setzero_ps();
212 fix1 = _mm_setzero_ps();
213 fiy1 = _mm_setzero_ps();
214 fiz1 = _mm_setzero_ps();
215 fix2 = _mm_setzero_ps();
216 fiy2 = _mm_setzero_ps();
217 fiz2 = _mm_setzero_ps();
218 fix3 = _mm_setzero_ps();
219 fiy3 = _mm_setzero_ps();
220 fiz3 = _mm_setzero_ps();
222 /* Reset potential sums */
223 velecsum = _mm_setzero_ps();
224 vvdwsum = _mm_setzero_ps();
226 /* Start inner kernel loop */
227 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
230 /* Get j neighbor index, and coordinate index */
235 j_coord_offsetA = DIM*jnrA;
236 j_coord_offsetB = DIM*jnrB;
237 j_coord_offsetC = DIM*jnrC;
238 j_coord_offsetD = DIM*jnrD;
240 /* load j atom coordinates */
241 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
242 x+j_coord_offsetC,x+j_coord_offsetD,
243 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
244 &jy2,&jz2,&jx3,&jy3,&jz3);
246 /* Calculate displacement vector */
247 dx00 = _mm_sub_ps(ix0,jx0);
248 dy00 = _mm_sub_ps(iy0,jy0);
249 dz00 = _mm_sub_ps(iz0,jz0);
250 dx11 = _mm_sub_ps(ix1,jx1);
251 dy11 = _mm_sub_ps(iy1,jy1);
252 dz11 = _mm_sub_ps(iz1,jz1);
253 dx12 = _mm_sub_ps(ix1,jx2);
254 dy12 = _mm_sub_ps(iy1,jy2);
255 dz12 = _mm_sub_ps(iz1,jz2);
256 dx13 = _mm_sub_ps(ix1,jx3);
257 dy13 = _mm_sub_ps(iy1,jy3);
258 dz13 = _mm_sub_ps(iz1,jz3);
259 dx21 = _mm_sub_ps(ix2,jx1);
260 dy21 = _mm_sub_ps(iy2,jy1);
261 dz21 = _mm_sub_ps(iz2,jz1);
262 dx22 = _mm_sub_ps(ix2,jx2);
263 dy22 = _mm_sub_ps(iy2,jy2);
264 dz22 = _mm_sub_ps(iz2,jz2);
265 dx23 = _mm_sub_ps(ix2,jx3);
266 dy23 = _mm_sub_ps(iy2,jy3);
267 dz23 = _mm_sub_ps(iz2,jz3);
268 dx31 = _mm_sub_ps(ix3,jx1);
269 dy31 = _mm_sub_ps(iy3,jy1);
270 dz31 = _mm_sub_ps(iz3,jz1);
271 dx32 = _mm_sub_ps(ix3,jx2);
272 dy32 = _mm_sub_ps(iy3,jy2);
273 dz32 = _mm_sub_ps(iz3,jz2);
274 dx33 = _mm_sub_ps(ix3,jx3);
275 dy33 = _mm_sub_ps(iy3,jy3);
276 dz33 = _mm_sub_ps(iz3,jz3);
278 /* Calculate squared distance and things based on it */
279 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
280 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
281 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
282 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
283 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
284 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
285 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
286 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
287 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
288 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
290 rinv00 = gmx_mm_invsqrt_ps(rsq00);
291 rinv11 = gmx_mm_invsqrt_ps(rsq11);
292 rinv12 = gmx_mm_invsqrt_ps(rsq12);
293 rinv13 = gmx_mm_invsqrt_ps(rsq13);
294 rinv21 = gmx_mm_invsqrt_ps(rsq21);
295 rinv22 = gmx_mm_invsqrt_ps(rsq22);
296 rinv23 = gmx_mm_invsqrt_ps(rsq23);
297 rinv31 = gmx_mm_invsqrt_ps(rsq31);
298 rinv32 = gmx_mm_invsqrt_ps(rsq32);
299 rinv33 = gmx_mm_invsqrt_ps(rsq33);
301 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
302 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
303 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
304 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
305 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
306 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
307 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
308 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
309 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
311 fjx0 = _mm_setzero_ps();
312 fjy0 = _mm_setzero_ps();
313 fjz0 = _mm_setzero_ps();
314 fjx1 = _mm_setzero_ps();
315 fjy1 = _mm_setzero_ps();
316 fjz1 = _mm_setzero_ps();
317 fjx2 = _mm_setzero_ps();
318 fjy2 = _mm_setzero_ps();
319 fjz2 = _mm_setzero_ps();
320 fjx3 = _mm_setzero_ps();
321 fjy3 = _mm_setzero_ps();
322 fjz3 = _mm_setzero_ps();
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 r00 = _mm_mul_ps(rsq00,rinv00);
330 /* Calculate table index by multiplying r with table scale and truncate to integer */
331 rt = _mm_mul_ps(r00,vftabscale);
332 vfitab = _mm_cvttps_epi32(rt);
333 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
334 vfitab = _mm_slli_epi32(vfitab,3);
336 /* CUBIC SPLINE TABLE DISPERSION */
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 vvdw6 = _mm_mul_ps(c6_00,VV);
346 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
347 fvdw6 = _mm_mul_ps(c6_00,FF);
349 /* CUBIC SPLINE TABLE REPULSION */
350 vfitab = _mm_add_epi32(vfitab,ifour);
351 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
352 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
353 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
354 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
355 _MM_TRANSPOSE4_PS(Y,F,G,H);
356 Heps = _mm_mul_ps(vfeps,H);
357 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
358 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
359 vvdw12 = _mm_mul_ps(c12_00,VV);
360 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
361 fvdw12 = _mm_mul_ps(c12_00,FF);
362 vvdw = _mm_add_ps(vvdw12,vvdw6);
363 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
370 /* Calculate temporary vectorial force */
371 tx = _mm_mul_ps(fscal,dx00);
372 ty = _mm_mul_ps(fscal,dy00);
373 tz = _mm_mul_ps(fscal,dz00);
375 /* Update vectorial force */
376 fix0 = _mm_add_ps(fix0,tx);
377 fiy0 = _mm_add_ps(fiy0,ty);
378 fiz0 = _mm_add_ps(fiz0,tz);
380 fjx0 = _mm_add_ps(fjx0,tx);
381 fjy0 = _mm_add_ps(fjy0,ty);
382 fjz0 = _mm_add_ps(fjz0,tz);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 r11 = _mm_mul_ps(rsq11,rinv11);
390 /* EWALD ELECTROSTATICS */
392 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
393 ewrt = _mm_mul_ps(r11,ewtabscale);
394 ewitab = _mm_cvttps_epi32(ewrt);
395 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
396 ewitab = _mm_slli_epi32(ewitab,2);
397 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
398 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
399 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
400 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
401 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
402 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
403 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
404 velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
405 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velecsum = _mm_add_ps(velecsum,velec);
412 /* Calculate temporary vectorial force */
413 tx = _mm_mul_ps(fscal,dx11);
414 ty = _mm_mul_ps(fscal,dy11);
415 tz = _mm_mul_ps(fscal,dz11);
417 /* Update vectorial force */
418 fix1 = _mm_add_ps(fix1,tx);
419 fiy1 = _mm_add_ps(fiy1,ty);
420 fiz1 = _mm_add_ps(fiz1,tz);
422 fjx1 = _mm_add_ps(fjx1,tx);
423 fjy1 = _mm_add_ps(fjy1,ty);
424 fjz1 = _mm_add_ps(fjz1,tz);
426 /**************************
427 * CALCULATE INTERACTIONS *
428 **************************/
430 r12 = _mm_mul_ps(rsq12,rinv12);
432 /* EWALD ELECTROSTATICS */
434 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
435 ewrt = _mm_mul_ps(r12,ewtabscale);
436 ewitab = _mm_cvttps_epi32(ewrt);
437 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
438 ewitab = _mm_slli_epi32(ewitab,2);
439 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
440 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
441 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
442 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
443 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
444 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
445 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
446 velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
447 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
449 /* Update potential sum for this i atom from the interaction with this j atom. */
450 velecsum = _mm_add_ps(velecsum,velec);
454 /* Calculate temporary vectorial force */
455 tx = _mm_mul_ps(fscal,dx12);
456 ty = _mm_mul_ps(fscal,dy12);
457 tz = _mm_mul_ps(fscal,dz12);
459 /* Update vectorial force */
460 fix1 = _mm_add_ps(fix1,tx);
461 fiy1 = _mm_add_ps(fiy1,ty);
462 fiz1 = _mm_add_ps(fiz1,tz);
464 fjx2 = _mm_add_ps(fjx2,tx);
465 fjy2 = _mm_add_ps(fjy2,ty);
466 fjz2 = _mm_add_ps(fjz2,tz);
468 /**************************
469 * CALCULATE INTERACTIONS *
470 **************************/
472 r13 = _mm_mul_ps(rsq13,rinv13);
474 /* EWALD ELECTROSTATICS */
476 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
477 ewrt = _mm_mul_ps(r13,ewtabscale);
478 ewitab = _mm_cvttps_epi32(ewrt);
479 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
480 ewitab = _mm_slli_epi32(ewitab,2);
481 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
482 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
483 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
484 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
485 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
486 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
487 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
488 velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
489 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
491 /* Update potential sum for this i atom from the interaction with this j atom. */
492 velecsum = _mm_add_ps(velecsum,velec);
496 /* Calculate temporary vectorial force */
497 tx = _mm_mul_ps(fscal,dx13);
498 ty = _mm_mul_ps(fscal,dy13);
499 tz = _mm_mul_ps(fscal,dz13);
501 /* Update vectorial force */
502 fix1 = _mm_add_ps(fix1,tx);
503 fiy1 = _mm_add_ps(fiy1,ty);
504 fiz1 = _mm_add_ps(fiz1,tz);
506 fjx3 = _mm_add_ps(fjx3,tx);
507 fjy3 = _mm_add_ps(fjy3,ty);
508 fjz3 = _mm_add_ps(fjz3,tz);
510 /**************************
511 * CALCULATE INTERACTIONS *
512 **************************/
514 r21 = _mm_mul_ps(rsq21,rinv21);
516 /* EWALD ELECTROSTATICS */
518 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
519 ewrt = _mm_mul_ps(r21,ewtabscale);
520 ewitab = _mm_cvttps_epi32(ewrt);
521 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
522 ewitab = _mm_slli_epi32(ewitab,2);
523 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
524 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
525 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
526 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
527 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
528 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
529 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
530 velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
531 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
533 /* Update potential sum for this i atom from the interaction with this j atom. */
534 velecsum = _mm_add_ps(velecsum,velec);
538 /* Calculate temporary vectorial force */
539 tx = _mm_mul_ps(fscal,dx21);
540 ty = _mm_mul_ps(fscal,dy21);
541 tz = _mm_mul_ps(fscal,dz21);
543 /* Update vectorial force */
544 fix2 = _mm_add_ps(fix2,tx);
545 fiy2 = _mm_add_ps(fiy2,ty);
546 fiz2 = _mm_add_ps(fiz2,tz);
548 fjx1 = _mm_add_ps(fjx1,tx);
549 fjy1 = _mm_add_ps(fjy1,ty);
550 fjz1 = _mm_add_ps(fjz1,tz);
552 /**************************
553 * CALCULATE INTERACTIONS *
554 **************************/
556 r22 = _mm_mul_ps(rsq22,rinv22);
558 /* EWALD ELECTROSTATICS */
560 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
561 ewrt = _mm_mul_ps(r22,ewtabscale);
562 ewitab = _mm_cvttps_epi32(ewrt);
563 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
564 ewitab = _mm_slli_epi32(ewitab,2);
565 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
566 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
567 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
568 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
569 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
570 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
571 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
572 velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
573 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
575 /* Update potential sum for this i atom from the interaction with this j atom. */
576 velecsum = _mm_add_ps(velecsum,velec);
580 /* Calculate temporary vectorial force */
581 tx = _mm_mul_ps(fscal,dx22);
582 ty = _mm_mul_ps(fscal,dy22);
583 tz = _mm_mul_ps(fscal,dz22);
585 /* Update vectorial force */
586 fix2 = _mm_add_ps(fix2,tx);
587 fiy2 = _mm_add_ps(fiy2,ty);
588 fiz2 = _mm_add_ps(fiz2,tz);
590 fjx2 = _mm_add_ps(fjx2,tx);
591 fjy2 = _mm_add_ps(fjy2,ty);
592 fjz2 = _mm_add_ps(fjz2,tz);
594 /**************************
595 * CALCULATE INTERACTIONS *
596 **************************/
598 r23 = _mm_mul_ps(rsq23,rinv23);
600 /* EWALD ELECTROSTATICS */
602 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
603 ewrt = _mm_mul_ps(r23,ewtabscale);
604 ewitab = _mm_cvttps_epi32(ewrt);
605 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
606 ewitab = _mm_slli_epi32(ewitab,2);
607 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
608 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
609 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
610 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
611 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
612 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
613 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
614 velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
615 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
617 /* Update potential sum for this i atom from the interaction with this j atom. */
618 velecsum = _mm_add_ps(velecsum,velec);
622 /* Calculate temporary vectorial force */
623 tx = _mm_mul_ps(fscal,dx23);
624 ty = _mm_mul_ps(fscal,dy23);
625 tz = _mm_mul_ps(fscal,dz23);
627 /* Update vectorial force */
628 fix2 = _mm_add_ps(fix2,tx);
629 fiy2 = _mm_add_ps(fiy2,ty);
630 fiz2 = _mm_add_ps(fiz2,tz);
632 fjx3 = _mm_add_ps(fjx3,tx);
633 fjy3 = _mm_add_ps(fjy3,ty);
634 fjz3 = _mm_add_ps(fjz3,tz);
636 /**************************
637 * CALCULATE INTERACTIONS *
638 **************************/
640 r31 = _mm_mul_ps(rsq31,rinv31);
642 /* EWALD ELECTROSTATICS */
644 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
645 ewrt = _mm_mul_ps(r31,ewtabscale);
646 ewitab = _mm_cvttps_epi32(ewrt);
647 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
648 ewitab = _mm_slli_epi32(ewitab,2);
649 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
650 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
651 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
652 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
653 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
654 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
655 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
656 velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
657 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
659 /* Update potential sum for this i atom from the interaction with this j atom. */
660 velecsum = _mm_add_ps(velecsum,velec);
664 /* Calculate temporary vectorial force */
665 tx = _mm_mul_ps(fscal,dx31);
666 ty = _mm_mul_ps(fscal,dy31);
667 tz = _mm_mul_ps(fscal,dz31);
669 /* Update vectorial force */
670 fix3 = _mm_add_ps(fix3,tx);
671 fiy3 = _mm_add_ps(fiy3,ty);
672 fiz3 = _mm_add_ps(fiz3,tz);
674 fjx1 = _mm_add_ps(fjx1,tx);
675 fjy1 = _mm_add_ps(fjy1,ty);
676 fjz1 = _mm_add_ps(fjz1,tz);
678 /**************************
679 * CALCULATE INTERACTIONS *
680 **************************/
682 r32 = _mm_mul_ps(rsq32,rinv32);
684 /* EWALD ELECTROSTATICS */
686 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
687 ewrt = _mm_mul_ps(r32,ewtabscale);
688 ewitab = _mm_cvttps_epi32(ewrt);
689 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
690 ewitab = _mm_slli_epi32(ewitab,2);
691 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
692 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
693 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
694 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
695 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
696 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
697 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
698 velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
699 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
701 /* Update potential sum for this i atom from the interaction with this j atom. */
702 velecsum = _mm_add_ps(velecsum,velec);
706 /* Calculate temporary vectorial force */
707 tx = _mm_mul_ps(fscal,dx32);
708 ty = _mm_mul_ps(fscal,dy32);
709 tz = _mm_mul_ps(fscal,dz32);
711 /* Update vectorial force */
712 fix3 = _mm_add_ps(fix3,tx);
713 fiy3 = _mm_add_ps(fiy3,ty);
714 fiz3 = _mm_add_ps(fiz3,tz);
716 fjx2 = _mm_add_ps(fjx2,tx);
717 fjy2 = _mm_add_ps(fjy2,ty);
718 fjz2 = _mm_add_ps(fjz2,tz);
720 /**************************
721 * CALCULATE INTERACTIONS *
722 **************************/
724 r33 = _mm_mul_ps(rsq33,rinv33);
726 /* EWALD ELECTROSTATICS */
728 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
729 ewrt = _mm_mul_ps(r33,ewtabscale);
730 ewitab = _mm_cvttps_epi32(ewrt);
731 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
732 ewitab = _mm_slli_epi32(ewitab,2);
733 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
734 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
735 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
736 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
737 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
738 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
739 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
740 velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
741 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
743 /* Update potential sum for this i atom from the interaction with this j atom. */
744 velecsum = _mm_add_ps(velecsum,velec);
748 /* Calculate temporary vectorial force */
749 tx = _mm_mul_ps(fscal,dx33);
750 ty = _mm_mul_ps(fscal,dy33);
751 tz = _mm_mul_ps(fscal,dz33);
753 /* Update vectorial force */
754 fix3 = _mm_add_ps(fix3,tx);
755 fiy3 = _mm_add_ps(fiy3,ty);
756 fiz3 = _mm_add_ps(fiz3,tz);
758 fjx3 = _mm_add_ps(fjx3,tx);
759 fjy3 = _mm_add_ps(fjy3,ty);
760 fjz3 = _mm_add_ps(fjz3,tz);
762 fjptrA = f+j_coord_offsetA;
763 fjptrB = f+j_coord_offsetB;
764 fjptrC = f+j_coord_offsetC;
765 fjptrD = f+j_coord_offsetD;
767 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
768 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
769 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
771 /* Inner loop uses 428 flops */
777 /* Get j neighbor index, and coordinate index */
778 jnrlistA = jjnr[jidx];
779 jnrlistB = jjnr[jidx+1];
780 jnrlistC = jjnr[jidx+2];
781 jnrlistD = jjnr[jidx+3];
782 /* Sign of each element will be negative for non-real atoms.
783 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
784 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
786 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
787 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
788 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
789 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
790 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
791 j_coord_offsetA = DIM*jnrA;
792 j_coord_offsetB = DIM*jnrB;
793 j_coord_offsetC = DIM*jnrC;
794 j_coord_offsetD = DIM*jnrD;
796 /* load j atom coordinates */
797 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
798 x+j_coord_offsetC,x+j_coord_offsetD,
799 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
800 &jy2,&jz2,&jx3,&jy3,&jz3);
802 /* Calculate displacement vector */
803 dx00 = _mm_sub_ps(ix0,jx0);
804 dy00 = _mm_sub_ps(iy0,jy0);
805 dz00 = _mm_sub_ps(iz0,jz0);
806 dx11 = _mm_sub_ps(ix1,jx1);
807 dy11 = _mm_sub_ps(iy1,jy1);
808 dz11 = _mm_sub_ps(iz1,jz1);
809 dx12 = _mm_sub_ps(ix1,jx2);
810 dy12 = _mm_sub_ps(iy1,jy2);
811 dz12 = _mm_sub_ps(iz1,jz2);
812 dx13 = _mm_sub_ps(ix1,jx3);
813 dy13 = _mm_sub_ps(iy1,jy3);
814 dz13 = _mm_sub_ps(iz1,jz3);
815 dx21 = _mm_sub_ps(ix2,jx1);
816 dy21 = _mm_sub_ps(iy2,jy1);
817 dz21 = _mm_sub_ps(iz2,jz1);
818 dx22 = _mm_sub_ps(ix2,jx2);
819 dy22 = _mm_sub_ps(iy2,jy2);
820 dz22 = _mm_sub_ps(iz2,jz2);
821 dx23 = _mm_sub_ps(ix2,jx3);
822 dy23 = _mm_sub_ps(iy2,jy3);
823 dz23 = _mm_sub_ps(iz2,jz3);
824 dx31 = _mm_sub_ps(ix3,jx1);
825 dy31 = _mm_sub_ps(iy3,jy1);
826 dz31 = _mm_sub_ps(iz3,jz1);
827 dx32 = _mm_sub_ps(ix3,jx2);
828 dy32 = _mm_sub_ps(iy3,jy2);
829 dz32 = _mm_sub_ps(iz3,jz2);
830 dx33 = _mm_sub_ps(ix3,jx3);
831 dy33 = _mm_sub_ps(iy3,jy3);
832 dz33 = _mm_sub_ps(iz3,jz3);
834 /* Calculate squared distance and things based on it */
835 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
836 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
837 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
838 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
839 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
840 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
841 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
842 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
843 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
844 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
846 rinv00 = gmx_mm_invsqrt_ps(rsq00);
847 rinv11 = gmx_mm_invsqrt_ps(rsq11);
848 rinv12 = gmx_mm_invsqrt_ps(rsq12);
849 rinv13 = gmx_mm_invsqrt_ps(rsq13);
850 rinv21 = gmx_mm_invsqrt_ps(rsq21);
851 rinv22 = gmx_mm_invsqrt_ps(rsq22);
852 rinv23 = gmx_mm_invsqrt_ps(rsq23);
853 rinv31 = gmx_mm_invsqrt_ps(rsq31);
854 rinv32 = gmx_mm_invsqrt_ps(rsq32);
855 rinv33 = gmx_mm_invsqrt_ps(rsq33);
857 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
858 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
859 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
860 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
861 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
862 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
863 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
864 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
865 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
867 fjx0 = _mm_setzero_ps();
868 fjy0 = _mm_setzero_ps();
869 fjz0 = _mm_setzero_ps();
870 fjx1 = _mm_setzero_ps();
871 fjy1 = _mm_setzero_ps();
872 fjz1 = _mm_setzero_ps();
873 fjx2 = _mm_setzero_ps();
874 fjy2 = _mm_setzero_ps();
875 fjz2 = _mm_setzero_ps();
876 fjx3 = _mm_setzero_ps();
877 fjy3 = _mm_setzero_ps();
878 fjz3 = _mm_setzero_ps();
880 /**************************
881 * CALCULATE INTERACTIONS *
882 **************************/
884 r00 = _mm_mul_ps(rsq00,rinv00);
885 r00 = _mm_andnot_ps(dummy_mask,r00);
887 /* Calculate table index by multiplying r with table scale and truncate to integer */
888 rt = _mm_mul_ps(r00,vftabscale);
889 vfitab = _mm_cvttps_epi32(rt);
890 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
891 vfitab = _mm_slli_epi32(vfitab,3);
893 /* CUBIC SPLINE TABLE DISPERSION */
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 vvdw6 = _mm_mul_ps(c6_00,VV);
903 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
904 fvdw6 = _mm_mul_ps(c6_00,FF);
906 /* CUBIC SPLINE TABLE REPULSION */
907 vfitab = _mm_add_epi32(vfitab,ifour);
908 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
909 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
910 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
911 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
912 _MM_TRANSPOSE4_PS(Y,F,G,H);
913 Heps = _mm_mul_ps(vfeps,H);
914 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
915 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
916 vvdw12 = _mm_mul_ps(c12_00,VV);
917 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
918 fvdw12 = _mm_mul_ps(c12_00,FF);
919 vvdw = _mm_add_ps(vvdw12,vvdw6);
920 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
922 /* Update potential sum for this i atom from the interaction with this j atom. */
923 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
924 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
928 fscal = _mm_andnot_ps(dummy_mask,fscal);
930 /* Calculate temporary vectorial force */
931 tx = _mm_mul_ps(fscal,dx00);
932 ty = _mm_mul_ps(fscal,dy00);
933 tz = _mm_mul_ps(fscal,dz00);
935 /* Update vectorial force */
936 fix0 = _mm_add_ps(fix0,tx);
937 fiy0 = _mm_add_ps(fiy0,ty);
938 fiz0 = _mm_add_ps(fiz0,tz);
940 fjx0 = _mm_add_ps(fjx0,tx);
941 fjy0 = _mm_add_ps(fjy0,ty);
942 fjz0 = _mm_add_ps(fjz0,tz);
944 /**************************
945 * CALCULATE INTERACTIONS *
946 **************************/
948 r11 = _mm_mul_ps(rsq11,rinv11);
949 r11 = _mm_andnot_ps(dummy_mask,r11);
951 /* EWALD ELECTROSTATICS */
953 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
954 ewrt = _mm_mul_ps(r11,ewtabscale);
955 ewitab = _mm_cvttps_epi32(ewrt);
956 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
957 ewitab = _mm_slli_epi32(ewitab,2);
958 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
959 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
960 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
961 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
962 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
963 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
964 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
965 velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
966 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
968 /* Update potential sum for this i atom from the interaction with this j atom. */
969 velec = _mm_andnot_ps(dummy_mask,velec);
970 velecsum = _mm_add_ps(velecsum,velec);
974 fscal = _mm_andnot_ps(dummy_mask,fscal);
976 /* Calculate temporary vectorial force */
977 tx = _mm_mul_ps(fscal,dx11);
978 ty = _mm_mul_ps(fscal,dy11);
979 tz = _mm_mul_ps(fscal,dz11);
981 /* Update vectorial force */
982 fix1 = _mm_add_ps(fix1,tx);
983 fiy1 = _mm_add_ps(fiy1,ty);
984 fiz1 = _mm_add_ps(fiz1,tz);
986 fjx1 = _mm_add_ps(fjx1,tx);
987 fjy1 = _mm_add_ps(fjy1,ty);
988 fjz1 = _mm_add_ps(fjz1,tz);
990 /**************************
991 * CALCULATE INTERACTIONS *
992 **************************/
994 r12 = _mm_mul_ps(rsq12,rinv12);
995 r12 = _mm_andnot_ps(dummy_mask,r12);
997 /* EWALD ELECTROSTATICS */
999 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1000 ewrt = _mm_mul_ps(r12,ewtabscale);
1001 ewitab = _mm_cvttps_epi32(ewrt);
1002 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1003 ewitab = _mm_slli_epi32(ewitab,2);
1004 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1005 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1006 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1007 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1008 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1009 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1010 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1011 velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
1012 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1014 /* Update potential sum for this i atom from the interaction with this j atom. */
1015 velec = _mm_andnot_ps(dummy_mask,velec);
1016 velecsum = _mm_add_ps(velecsum,velec);
1020 fscal = _mm_andnot_ps(dummy_mask,fscal);
1022 /* Calculate temporary vectorial force */
1023 tx = _mm_mul_ps(fscal,dx12);
1024 ty = _mm_mul_ps(fscal,dy12);
1025 tz = _mm_mul_ps(fscal,dz12);
1027 /* Update vectorial force */
1028 fix1 = _mm_add_ps(fix1,tx);
1029 fiy1 = _mm_add_ps(fiy1,ty);
1030 fiz1 = _mm_add_ps(fiz1,tz);
1032 fjx2 = _mm_add_ps(fjx2,tx);
1033 fjy2 = _mm_add_ps(fjy2,ty);
1034 fjz2 = _mm_add_ps(fjz2,tz);
1036 /**************************
1037 * CALCULATE INTERACTIONS *
1038 **************************/
1040 r13 = _mm_mul_ps(rsq13,rinv13);
1041 r13 = _mm_andnot_ps(dummy_mask,r13);
1043 /* EWALD ELECTROSTATICS */
1045 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1046 ewrt = _mm_mul_ps(r13,ewtabscale);
1047 ewitab = _mm_cvttps_epi32(ewrt);
1048 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1049 ewitab = _mm_slli_epi32(ewitab,2);
1050 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1051 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1052 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1053 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1054 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1055 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1056 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1057 velec = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
1058 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1060 /* Update potential sum for this i atom from the interaction with this j atom. */
1061 velec = _mm_andnot_ps(dummy_mask,velec);
1062 velecsum = _mm_add_ps(velecsum,velec);
1066 fscal = _mm_andnot_ps(dummy_mask,fscal);
1068 /* Calculate temporary vectorial force */
1069 tx = _mm_mul_ps(fscal,dx13);
1070 ty = _mm_mul_ps(fscal,dy13);
1071 tz = _mm_mul_ps(fscal,dz13);
1073 /* Update vectorial force */
1074 fix1 = _mm_add_ps(fix1,tx);
1075 fiy1 = _mm_add_ps(fiy1,ty);
1076 fiz1 = _mm_add_ps(fiz1,tz);
1078 fjx3 = _mm_add_ps(fjx3,tx);
1079 fjy3 = _mm_add_ps(fjy3,ty);
1080 fjz3 = _mm_add_ps(fjz3,tz);
1082 /**************************
1083 * CALCULATE INTERACTIONS *
1084 **************************/
1086 r21 = _mm_mul_ps(rsq21,rinv21);
1087 r21 = _mm_andnot_ps(dummy_mask,r21);
1089 /* EWALD ELECTROSTATICS */
1091 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1092 ewrt = _mm_mul_ps(r21,ewtabscale);
1093 ewitab = _mm_cvttps_epi32(ewrt);
1094 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1095 ewitab = _mm_slli_epi32(ewitab,2);
1096 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1097 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1098 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1099 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1100 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1101 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1102 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1103 velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
1104 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1106 /* Update potential sum for this i atom from the interaction with this j atom. */
1107 velec = _mm_andnot_ps(dummy_mask,velec);
1108 velecsum = _mm_add_ps(velecsum,velec);
1112 fscal = _mm_andnot_ps(dummy_mask,fscal);
1114 /* Calculate temporary vectorial force */
1115 tx = _mm_mul_ps(fscal,dx21);
1116 ty = _mm_mul_ps(fscal,dy21);
1117 tz = _mm_mul_ps(fscal,dz21);
1119 /* Update vectorial force */
1120 fix2 = _mm_add_ps(fix2,tx);
1121 fiy2 = _mm_add_ps(fiy2,ty);
1122 fiz2 = _mm_add_ps(fiz2,tz);
1124 fjx1 = _mm_add_ps(fjx1,tx);
1125 fjy1 = _mm_add_ps(fjy1,ty);
1126 fjz1 = _mm_add_ps(fjz1,tz);
1128 /**************************
1129 * CALCULATE INTERACTIONS *
1130 **************************/
1132 r22 = _mm_mul_ps(rsq22,rinv22);
1133 r22 = _mm_andnot_ps(dummy_mask,r22);
1135 /* EWALD ELECTROSTATICS */
1137 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1138 ewrt = _mm_mul_ps(r22,ewtabscale);
1139 ewitab = _mm_cvttps_epi32(ewrt);
1140 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1141 ewitab = _mm_slli_epi32(ewitab,2);
1142 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1143 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1144 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1145 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1146 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1147 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1148 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1149 velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
1150 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1152 /* Update potential sum for this i atom from the interaction with this j atom. */
1153 velec = _mm_andnot_ps(dummy_mask,velec);
1154 velecsum = _mm_add_ps(velecsum,velec);
1158 fscal = _mm_andnot_ps(dummy_mask,fscal);
1160 /* Calculate temporary vectorial force */
1161 tx = _mm_mul_ps(fscal,dx22);
1162 ty = _mm_mul_ps(fscal,dy22);
1163 tz = _mm_mul_ps(fscal,dz22);
1165 /* Update vectorial force */
1166 fix2 = _mm_add_ps(fix2,tx);
1167 fiy2 = _mm_add_ps(fiy2,ty);
1168 fiz2 = _mm_add_ps(fiz2,tz);
1170 fjx2 = _mm_add_ps(fjx2,tx);
1171 fjy2 = _mm_add_ps(fjy2,ty);
1172 fjz2 = _mm_add_ps(fjz2,tz);
1174 /**************************
1175 * CALCULATE INTERACTIONS *
1176 **************************/
1178 r23 = _mm_mul_ps(rsq23,rinv23);
1179 r23 = _mm_andnot_ps(dummy_mask,r23);
1181 /* EWALD ELECTROSTATICS */
1183 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1184 ewrt = _mm_mul_ps(r23,ewtabscale);
1185 ewitab = _mm_cvttps_epi32(ewrt);
1186 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1187 ewitab = _mm_slli_epi32(ewitab,2);
1188 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1189 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1190 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1191 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1192 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1193 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1194 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1195 velec = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
1196 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1198 /* Update potential sum for this i atom from the interaction with this j atom. */
1199 velec = _mm_andnot_ps(dummy_mask,velec);
1200 velecsum = _mm_add_ps(velecsum,velec);
1204 fscal = _mm_andnot_ps(dummy_mask,fscal);
1206 /* Calculate temporary vectorial force */
1207 tx = _mm_mul_ps(fscal,dx23);
1208 ty = _mm_mul_ps(fscal,dy23);
1209 tz = _mm_mul_ps(fscal,dz23);
1211 /* Update vectorial force */
1212 fix2 = _mm_add_ps(fix2,tx);
1213 fiy2 = _mm_add_ps(fiy2,ty);
1214 fiz2 = _mm_add_ps(fiz2,tz);
1216 fjx3 = _mm_add_ps(fjx3,tx);
1217 fjy3 = _mm_add_ps(fjy3,ty);
1218 fjz3 = _mm_add_ps(fjz3,tz);
1220 /**************************
1221 * CALCULATE INTERACTIONS *
1222 **************************/
1224 r31 = _mm_mul_ps(rsq31,rinv31);
1225 r31 = _mm_andnot_ps(dummy_mask,r31);
1227 /* EWALD ELECTROSTATICS */
1229 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1230 ewrt = _mm_mul_ps(r31,ewtabscale);
1231 ewitab = _mm_cvttps_epi32(ewrt);
1232 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1233 ewitab = _mm_slli_epi32(ewitab,2);
1234 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1235 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1236 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1237 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1238 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1239 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1240 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1241 velec = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
1242 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1244 /* Update potential sum for this i atom from the interaction with this j atom. */
1245 velec = _mm_andnot_ps(dummy_mask,velec);
1246 velecsum = _mm_add_ps(velecsum,velec);
1250 fscal = _mm_andnot_ps(dummy_mask,fscal);
1252 /* Calculate temporary vectorial force */
1253 tx = _mm_mul_ps(fscal,dx31);
1254 ty = _mm_mul_ps(fscal,dy31);
1255 tz = _mm_mul_ps(fscal,dz31);
1257 /* Update vectorial force */
1258 fix3 = _mm_add_ps(fix3,tx);
1259 fiy3 = _mm_add_ps(fiy3,ty);
1260 fiz3 = _mm_add_ps(fiz3,tz);
1262 fjx1 = _mm_add_ps(fjx1,tx);
1263 fjy1 = _mm_add_ps(fjy1,ty);
1264 fjz1 = _mm_add_ps(fjz1,tz);
1266 /**************************
1267 * CALCULATE INTERACTIONS *
1268 **************************/
1270 r32 = _mm_mul_ps(rsq32,rinv32);
1271 r32 = _mm_andnot_ps(dummy_mask,r32);
1273 /* EWALD ELECTROSTATICS */
1275 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1276 ewrt = _mm_mul_ps(r32,ewtabscale);
1277 ewitab = _mm_cvttps_epi32(ewrt);
1278 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1279 ewitab = _mm_slli_epi32(ewitab,2);
1280 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1281 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1282 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1283 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1284 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1285 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1286 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1287 velec = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
1288 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1290 /* Update potential sum for this i atom from the interaction with this j atom. */
1291 velec = _mm_andnot_ps(dummy_mask,velec);
1292 velecsum = _mm_add_ps(velecsum,velec);
1296 fscal = _mm_andnot_ps(dummy_mask,fscal);
1298 /* Calculate temporary vectorial force */
1299 tx = _mm_mul_ps(fscal,dx32);
1300 ty = _mm_mul_ps(fscal,dy32);
1301 tz = _mm_mul_ps(fscal,dz32);
1303 /* Update vectorial force */
1304 fix3 = _mm_add_ps(fix3,tx);
1305 fiy3 = _mm_add_ps(fiy3,ty);
1306 fiz3 = _mm_add_ps(fiz3,tz);
1308 fjx2 = _mm_add_ps(fjx2,tx);
1309 fjy2 = _mm_add_ps(fjy2,ty);
1310 fjz2 = _mm_add_ps(fjz2,tz);
1312 /**************************
1313 * CALCULATE INTERACTIONS *
1314 **************************/
1316 r33 = _mm_mul_ps(rsq33,rinv33);
1317 r33 = _mm_andnot_ps(dummy_mask,r33);
1319 /* EWALD ELECTROSTATICS */
1321 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1322 ewrt = _mm_mul_ps(r33,ewtabscale);
1323 ewitab = _mm_cvttps_epi32(ewrt);
1324 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1325 ewitab = _mm_slli_epi32(ewitab,2);
1326 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1327 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1328 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1329 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1330 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1331 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1332 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1333 velec = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
1334 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1336 /* Update potential sum for this i atom from the interaction with this j atom. */
1337 velec = _mm_andnot_ps(dummy_mask,velec);
1338 velecsum = _mm_add_ps(velecsum,velec);
1342 fscal = _mm_andnot_ps(dummy_mask,fscal);
1344 /* Calculate temporary vectorial force */
1345 tx = _mm_mul_ps(fscal,dx33);
1346 ty = _mm_mul_ps(fscal,dy33);
1347 tz = _mm_mul_ps(fscal,dz33);
1349 /* Update vectorial force */
1350 fix3 = _mm_add_ps(fix3,tx);
1351 fiy3 = _mm_add_ps(fiy3,ty);
1352 fiz3 = _mm_add_ps(fiz3,tz);
1354 fjx3 = _mm_add_ps(fjx3,tx);
1355 fjy3 = _mm_add_ps(fjy3,ty);
1356 fjz3 = _mm_add_ps(fjz3,tz);
1358 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1359 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1360 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1361 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1363 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1364 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1365 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1367 /* Inner loop uses 438 flops */
1370 /* End of innermost loop */
1372 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1373 f+i_coord_offset,fshift+i_shift_offset);
1376 /* Update potential energies */
1377 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1378 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1380 /* Increment number of inner iterations */
1381 inneriter += j_index_end - j_index_start;
1383 /* Outer loop uses 26 flops */
1386 /* Increment number of outer iterations */
1389 /* Update outer/inner flops */
1391 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*438);
1394 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_sse4_1_single
1395 * Electrostatics interaction: Ewald
1396 * VdW interaction: CubicSplineTable
1397 * Geometry: Water4-Water4
1398 * Calculate force/pot: Force
1401 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_sse4_1_single
1402 (t_nblist * gmx_restrict nlist,
1403 rvec * gmx_restrict xx,
1404 rvec * gmx_restrict ff,
1405 t_forcerec * gmx_restrict fr,
1406 t_mdatoms * gmx_restrict mdatoms,
1407 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1408 t_nrnb * gmx_restrict nrnb)
1410 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1411 * just 0 for non-waters.
1412 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1413 * jnr indices corresponding to data put in the four positions in the SIMD register.
1415 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1416 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1417 int jnrA,jnrB,jnrC,jnrD;
1418 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1419 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1420 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1421 real rcutoff_scalar;
1422 real *shiftvec,*fshift,*x,*f;
1423 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1424 real scratch[4*DIM];
1425 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1427 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1429 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1431 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1433 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1434 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1435 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1436 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1437 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1438 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1439 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1440 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1441 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1442 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1443 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1444 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1445 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1446 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1447 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1448 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1449 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1450 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1451 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1452 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1455 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1458 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1459 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1461 __m128i ifour = _mm_set1_epi32(4);
1462 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1465 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1467 __m128 dummy_mask,cutoff_mask;
1468 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1469 __m128 one = _mm_set1_ps(1.0);
1470 __m128 two = _mm_set1_ps(2.0);
1476 jindex = nlist->jindex;
1478 shiftidx = nlist->shift;
1480 shiftvec = fr->shift_vec[0];
1481 fshift = fr->fshift[0];
1482 facel = _mm_set1_ps(fr->epsfac);
1483 charge = mdatoms->chargeA;
1484 nvdwtype = fr->ntype;
1485 vdwparam = fr->nbfp;
1486 vdwtype = mdatoms->typeA;
1488 vftab = kernel_data->table_vdw->data;
1489 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1491 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1492 ewtab = fr->ic->tabq_coul_F;
1493 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1494 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1496 /* Setup water-specific parameters */
1497 inr = nlist->iinr[0];
1498 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1499 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1500 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1501 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1503 jq1 = _mm_set1_ps(charge[inr+1]);
1504 jq2 = _mm_set1_ps(charge[inr+2]);
1505 jq3 = _mm_set1_ps(charge[inr+3]);
1506 vdwjidx0A = 2*vdwtype[inr+0];
1507 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1508 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1509 qq11 = _mm_mul_ps(iq1,jq1);
1510 qq12 = _mm_mul_ps(iq1,jq2);
1511 qq13 = _mm_mul_ps(iq1,jq3);
1512 qq21 = _mm_mul_ps(iq2,jq1);
1513 qq22 = _mm_mul_ps(iq2,jq2);
1514 qq23 = _mm_mul_ps(iq2,jq3);
1515 qq31 = _mm_mul_ps(iq3,jq1);
1516 qq32 = _mm_mul_ps(iq3,jq2);
1517 qq33 = _mm_mul_ps(iq3,jq3);
1519 /* Avoid stupid compiler warnings */
1520 jnrA = jnrB = jnrC = jnrD = 0;
1521 j_coord_offsetA = 0;
1522 j_coord_offsetB = 0;
1523 j_coord_offsetC = 0;
1524 j_coord_offsetD = 0;
1529 for(iidx=0;iidx<4*DIM;iidx++)
1531 scratch[iidx] = 0.0;
1534 /* Start outer loop over neighborlists */
1535 for(iidx=0; iidx<nri; iidx++)
1537 /* Load shift vector for this list */
1538 i_shift_offset = DIM*shiftidx[iidx];
1540 /* Load limits for loop over neighbors */
1541 j_index_start = jindex[iidx];
1542 j_index_end = jindex[iidx+1];
1544 /* Get outer coordinate index */
1546 i_coord_offset = DIM*inr;
1548 /* Load i particle coords and add shift vector */
1549 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1550 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1552 fix0 = _mm_setzero_ps();
1553 fiy0 = _mm_setzero_ps();
1554 fiz0 = _mm_setzero_ps();
1555 fix1 = _mm_setzero_ps();
1556 fiy1 = _mm_setzero_ps();
1557 fiz1 = _mm_setzero_ps();
1558 fix2 = _mm_setzero_ps();
1559 fiy2 = _mm_setzero_ps();
1560 fiz2 = _mm_setzero_ps();
1561 fix3 = _mm_setzero_ps();
1562 fiy3 = _mm_setzero_ps();
1563 fiz3 = _mm_setzero_ps();
1565 /* Start inner kernel loop */
1566 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1569 /* Get j neighbor index, and coordinate index */
1571 jnrB = jjnr[jidx+1];
1572 jnrC = jjnr[jidx+2];
1573 jnrD = jjnr[jidx+3];
1574 j_coord_offsetA = DIM*jnrA;
1575 j_coord_offsetB = DIM*jnrB;
1576 j_coord_offsetC = DIM*jnrC;
1577 j_coord_offsetD = DIM*jnrD;
1579 /* load j atom coordinates */
1580 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1581 x+j_coord_offsetC,x+j_coord_offsetD,
1582 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1583 &jy2,&jz2,&jx3,&jy3,&jz3);
1585 /* Calculate displacement vector */
1586 dx00 = _mm_sub_ps(ix0,jx0);
1587 dy00 = _mm_sub_ps(iy0,jy0);
1588 dz00 = _mm_sub_ps(iz0,jz0);
1589 dx11 = _mm_sub_ps(ix1,jx1);
1590 dy11 = _mm_sub_ps(iy1,jy1);
1591 dz11 = _mm_sub_ps(iz1,jz1);
1592 dx12 = _mm_sub_ps(ix1,jx2);
1593 dy12 = _mm_sub_ps(iy1,jy2);
1594 dz12 = _mm_sub_ps(iz1,jz2);
1595 dx13 = _mm_sub_ps(ix1,jx3);
1596 dy13 = _mm_sub_ps(iy1,jy3);
1597 dz13 = _mm_sub_ps(iz1,jz3);
1598 dx21 = _mm_sub_ps(ix2,jx1);
1599 dy21 = _mm_sub_ps(iy2,jy1);
1600 dz21 = _mm_sub_ps(iz2,jz1);
1601 dx22 = _mm_sub_ps(ix2,jx2);
1602 dy22 = _mm_sub_ps(iy2,jy2);
1603 dz22 = _mm_sub_ps(iz2,jz2);
1604 dx23 = _mm_sub_ps(ix2,jx3);
1605 dy23 = _mm_sub_ps(iy2,jy3);
1606 dz23 = _mm_sub_ps(iz2,jz3);
1607 dx31 = _mm_sub_ps(ix3,jx1);
1608 dy31 = _mm_sub_ps(iy3,jy1);
1609 dz31 = _mm_sub_ps(iz3,jz1);
1610 dx32 = _mm_sub_ps(ix3,jx2);
1611 dy32 = _mm_sub_ps(iy3,jy2);
1612 dz32 = _mm_sub_ps(iz3,jz2);
1613 dx33 = _mm_sub_ps(ix3,jx3);
1614 dy33 = _mm_sub_ps(iy3,jy3);
1615 dz33 = _mm_sub_ps(iz3,jz3);
1617 /* Calculate squared distance and things based on it */
1618 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1619 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1620 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1621 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1622 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1623 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1624 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1625 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1626 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1627 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1629 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1630 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1631 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1632 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1633 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1634 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1635 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1636 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1637 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1638 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1640 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1641 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1642 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1643 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1644 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1645 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1646 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1647 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1648 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1650 fjx0 = _mm_setzero_ps();
1651 fjy0 = _mm_setzero_ps();
1652 fjz0 = _mm_setzero_ps();
1653 fjx1 = _mm_setzero_ps();
1654 fjy1 = _mm_setzero_ps();
1655 fjz1 = _mm_setzero_ps();
1656 fjx2 = _mm_setzero_ps();
1657 fjy2 = _mm_setzero_ps();
1658 fjz2 = _mm_setzero_ps();
1659 fjx3 = _mm_setzero_ps();
1660 fjy3 = _mm_setzero_ps();
1661 fjz3 = _mm_setzero_ps();
1663 /**************************
1664 * CALCULATE INTERACTIONS *
1665 **************************/
1667 r00 = _mm_mul_ps(rsq00,rinv00);
1669 /* Calculate table index by multiplying r with table scale and truncate to integer */
1670 rt = _mm_mul_ps(r00,vftabscale);
1671 vfitab = _mm_cvttps_epi32(rt);
1672 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1673 vfitab = _mm_slli_epi32(vfitab,3);
1675 /* CUBIC SPLINE TABLE DISPERSION */
1676 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1677 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1678 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1679 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1680 _MM_TRANSPOSE4_PS(Y,F,G,H);
1681 Heps = _mm_mul_ps(vfeps,H);
1682 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1683 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1684 fvdw6 = _mm_mul_ps(c6_00,FF);
1686 /* CUBIC SPLINE TABLE REPULSION */
1687 vfitab = _mm_add_epi32(vfitab,ifour);
1688 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1689 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1690 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1691 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1692 _MM_TRANSPOSE4_PS(Y,F,G,H);
1693 Heps = _mm_mul_ps(vfeps,H);
1694 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1695 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1696 fvdw12 = _mm_mul_ps(c12_00,FF);
1697 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1701 /* Calculate temporary vectorial force */
1702 tx = _mm_mul_ps(fscal,dx00);
1703 ty = _mm_mul_ps(fscal,dy00);
1704 tz = _mm_mul_ps(fscal,dz00);
1706 /* Update vectorial force */
1707 fix0 = _mm_add_ps(fix0,tx);
1708 fiy0 = _mm_add_ps(fiy0,ty);
1709 fiz0 = _mm_add_ps(fiz0,tz);
1711 fjx0 = _mm_add_ps(fjx0,tx);
1712 fjy0 = _mm_add_ps(fjy0,ty);
1713 fjz0 = _mm_add_ps(fjz0,tz);
1715 /**************************
1716 * CALCULATE INTERACTIONS *
1717 **************************/
1719 r11 = _mm_mul_ps(rsq11,rinv11);
1721 /* EWALD ELECTROSTATICS */
1723 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1724 ewrt = _mm_mul_ps(r11,ewtabscale);
1725 ewitab = _mm_cvttps_epi32(ewrt);
1726 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1727 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1728 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1730 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1731 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1735 /* Calculate temporary vectorial force */
1736 tx = _mm_mul_ps(fscal,dx11);
1737 ty = _mm_mul_ps(fscal,dy11);
1738 tz = _mm_mul_ps(fscal,dz11);
1740 /* Update vectorial force */
1741 fix1 = _mm_add_ps(fix1,tx);
1742 fiy1 = _mm_add_ps(fiy1,ty);
1743 fiz1 = _mm_add_ps(fiz1,tz);
1745 fjx1 = _mm_add_ps(fjx1,tx);
1746 fjy1 = _mm_add_ps(fjy1,ty);
1747 fjz1 = _mm_add_ps(fjz1,tz);
1749 /**************************
1750 * CALCULATE INTERACTIONS *
1751 **************************/
1753 r12 = _mm_mul_ps(rsq12,rinv12);
1755 /* EWALD ELECTROSTATICS */
1757 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1758 ewrt = _mm_mul_ps(r12,ewtabscale);
1759 ewitab = _mm_cvttps_epi32(ewrt);
1760 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1761 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1762 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1764 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1765 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1769 /* Calculate temporary vectorial force */
1770 tx = _mm_mul_ps(fscal,dx12);
1771 ty = _mm_mul_ps(fscal,dy12);
1772 tz = _mm_mul_ps(fscal,dz12);
1774 /* Update vectorial force */
1775 fix1 = _mm_add_ps(fix1,tx);
1776 fiy1 = _mm_add_ps(fiy1,ty);
1777 fiz1 = _mm_add_ps(fiz1,tz);
1779 fjx2 = _mm_add_ps(fjx2,tx);
1780 fjy2 = _mm_add_ps(fjy2,ty);
1781 fjz2 = _mm_add_ps(fjz2,tz);
1783 /**************************
1784 * CALCULATE INTERACTIONS *
1785 **************************/
1787 r13 = _mm_mul_ps(rsq13,rinv13);
1789 /* EWALD ELECTROSTATICS */
1791 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1792 ewrt = _mm_mul_ps(r13,ewtabscale);
1793 ewitab = _mm_cvttps_epi32(ewrt);
1794 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1795 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1796 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1798 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1799 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1803 /* Calculate temporary vectorial force */
1804 tx = _mm_mul_ps(fscal,dx13);
1805 ty = _mm_mul_ps(fscal,dy13);
1806 tz = _mm_mul_ps(fscal,dz13);
1808 /* Update vectorial force */
1809 fix1 = _mm_add_ps(fix1,tx);
1810 fiy1 = _mm_add_ps(fiy1,ty);
1811 fiz1 = _mm_add_ps(fiz1,tz);
1813 fjx3 = _mm_add_ps(fjx3,tx);
1814 fjy3 = _mm_add_ps(fjy3,ty);
1815 fjz3 = _mm_add_ps(fjz3,tz);
1817 /**************************
1818 * CALCULATE INTERACTIONS *
1819 **************************/
1821 r21 = _mm_mul_ps(rsq21,rinv21);
1823 /* EWALD ELECTROSTATICS */
1825 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1826 ewrt = _mm_mul_ps(r21,ewtabscale);
1827 ewitab = _mm_cvttps_epi32(ewrt);
1828 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1829 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1830 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1832 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1833 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1837 /* Calculate temporary vectorial force */
1838 tx = _mm_mul_ps(fscal,dx21);
1839 ty = _mm_mul_ps(fscal,dy21);
1840 tz = _mm_mul_ps(fscal,dz21);
1842 /* Update vectorial force */
1843 fix2 = _mm_add_ps(fix2,tx);
1844 fiy2 = _mm_add_ps(fiy2,ty);
1845 fiz2 = _mm_add_ps(fiz2,tz);
1847 fjx1 = _mm_add_ps(fjx1,tx);
1848 fjy1 = _mm_add_ps(fjy1,ty);
1849 fjz1 = _mm_add_ps(fjz1,tz);
1851 /**************************
1852 * CALCULATE INTERACTIONS *
1853 **************************/
1855 r22 = _mm_mul_ps(rsq22,rinv22);
1857 /* EWALD ELECTROSTATICS */
1859 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1860 ewrt = _mm_mul_ps(r22,ewtabscale);
1861 ewitab = _mm_cvttps_epi32(ewrt);
1862 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1863 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1864 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1866 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1867 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1871 /* Calculate temporary vectorial force */
1872 tx = _mm_mul_ps(fscal,dx22);
1873 ty = _mm_mul_ps(fscal,dy22);
1874 tz = _mm_mul_ps(fscal,dz22);
1876 /* Update vectorial force */
1877 fix2 = _mm_add_ps(fix2,tx);
1878 fiy2 = _mm_add_ps(fiy2,ty);
1879 fiz2 = _mm_add_ps(fiz2,tz);
1881 fjx2 = _mm_add_ps(fjx2,tx);
1882 fjy2 = _mm_add_ps(fjy2,ty);
1883 fjz2 = _mm_add_ps(fjz2,tz);
1885 /**************************
1886 * CALCULATE INTERACTIONS *
1887 **************************/
1889 r23 = _mm_mul_ps(rsq23,rinv23);
1891 /* EWALD ELECTROSTATICS */
1893 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1894 ewrt = _mm_mul_ps(r23,ewtabscale);
1895 ewitab = _mm_cvttps_epi32(ewrt);
1896 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1897 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1898 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1900 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1901 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1905 /* Calculate temporary vectorial force */
1906 tx = _mm_mul_ps(fscal,dx23);
1907 ty = _mm_mul_ps(fscal,dy23);
1908 tz = _mm_mul_ps(fscal,dz23);
1910 /* Update vectorial force */
1911 fix2 = _mm_add_ps(fix2,tx);
1912 fiy2 = _mm_add_ps(fiy2,ty);
1913 fiz2 = _mm_add_ps(fiz2,tz);
1915 fjx3 = _mm_add_ps(fjx3,tx);
1916 fjy3 = _mm_add_ps(fjy3,ty);
1917 fjz3 = _mm_add_ps(fjz3,tz);
1919 /**************************
1920 * CALCULATE INTERACTIONS *
1921 **************************/
1923 r31 = _mm_mul_ps(rsq31,rinv31);
1925 /* EWALD ELECTROSTATICS */
1927 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1928 ewrt = _mm_mul_ps(r31,ewtabscale);
1929 ewitab = _mm_cvttps_epi32(ewrt);
1930 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1931 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1932 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1934 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1935 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1939 /* Calculate temporary vectorial force */
1940 tx = _mm_mul_ps(fscal,dx31);
1941 ty = _mm_mul_ps(fscal,dy31);
1942 tz = _mm_mul_ps(fscal,dz31);
1944 /* Update vectorial force */
1945 fix3 = _mm_add_ps(fix3,tx);
1946 fiy3 = _mm_add_ps(fiy3,ty);
1947 fiz3 = _mm_add_ps(fiz3,tz);
1949 fjx1 = _mm_add_ps(fjx1,tx);
1950 fjy1 = _mm_add_ps(fjy1,ty);
1951 fjz1 = _mm_add_ps(fjz1,tz);
1953 /**************************
1954 * CALCULATE INTERACTIONS *
1955 **************************/
1957 r32 = _mm_mul_ps(rsq32,rinv32);
1959 /* EWALD ELECTROSTATICS */
1961 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1962 ewrt = _mm_mul_ps(r32,ewtabscale);
1963 ewitab = _mm_cvttps_epi32(ewrt);
1964 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1965 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1966 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1968 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1969 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1973 /* Calculate temporary vectorial force */
1974 tx = _mm_mul_ps(fscal,dx32);
1975 ty = _mm_mul_ps(fscal,dy32);
1976 tz = _mm_mul_ps(fscal,dz32);
1978 /* Update vectorial force */
1979 fix3 = _mm_add_ps(fix3,tx);
1980 fiy3 = _mm_add_ps(fiy3,ty);
1981 fiz3 = _mm_add_ps(fiz3,tz);
1983 fjx2 = _mm_add_ps(fjx2,tx);
1984 fjy2 = _mm_add_ps(fjy2,ty);
1985 fjz2 = _mm_add_ps(fjz2,tz);
1987 /**************************
1988 * CALCULATE INTERACTIONS *
1989 **************************/
1991 r33 = _mm_mul_ps(rsq33,rinv33);
1993 /* EWALD ELECTROSTATICS */
1995 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1996 ewrt = _mm_mul_ps(r33,ewtabscale);
1997 ewitab = _mm_cvttps_epi32(ewrt);
1998 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1999 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2000 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2002 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2003 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2007 /* Calculate temporary vectorial force */
2008 tx = _mm_mul_ps(fscal,dx33);
2009 ty = _mm_mul_ps(fscal,dy33);
2010 tz = _mm_mul_ps(fscal,dz33);
2012 /* Update vectorial force */
2013 fix3 = _mm_add_ps(fix3,tx);
2014 fiy3 = _mm_add_ps(fiy3,ty);
2015 fiz3 = _mm_add_ps(fiz3,tz);
2017 fjx3 = _mm_add_ps(fjx3,tx);
2018 fjy3 = _mm_add_ps(fjy3,ty);
2019 fjz3 = _mm_add_ps(fjz3,tz);
2021 fjptrA = f+j_coord_offsetA;
2022 fjptrB = f+j_coord_offsetB;
2023 fjptrC = f+j_coord_offsetC;
2024 fjptrD = f+j_coord_offsetD;
2026 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2027 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2028 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2030 /* Inner loop uses 375 flops */
2033 if(jidx<j_index_end)
2036 /* Get j neighbor index, and coordinate index */
2037 jnrlistA = jjnr[jidx];
2038 jnrlistB = jjnr[jidx+1];
2039 jnrlistC = jjnr[jidx+2];
2040 jnrlistD = jjnr[jidx+3];
2041 /* Sign of each element will be negative for non-real atoms.
2042 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2043 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2045 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2046 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2047 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2048 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2049 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2050 j_coord_offsetA = DIM*jnrA;
2051 j_coord_offsetB = DIM*jnrB;
2052 j_coord_offsetC = DIM*jnrC;
2053 j_coord_offsetD = DIM*jnrD;
2055 /* load j atom coordinates */
2056 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2057 x+j_coord_offsetC,x+j_coord_offsetD,
2058 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2059 &jy2,&jz2,&jx3,&jy3,&jz3);
2061 /* Calculate displacement vector */
2062 dx00 = _mm_sub_ps(ix0,jx0);
2063 dy00 = _mm_sub_ps(iy0,jy0);
2064 dz00 = _mm_sub_ps(iz0,jz0);
2065 dx11 = _mm_sub_ps(ix1,jx1);
2066 dy11 = _mm_sub_ps(iy1,jy1);
2067 dz11 = _mm_sub_ps(iz1,jz1);
2068 dx12 = _mm_sub_ps(ix1,jx2);
2069 dy12 = _mm_sub_ps(iy1,jy2);
2070 dz12 = _mm_sub_ps(iz1,jz2);
2071 dx13 = _mm_sub_ps(ix1,jx3);
2072 dy13 = _mm_sub_ps(iy1,jy3);
2073 dz13 = _mm_sub_ps(iz1,jz3);
2074 dx21 = _mm_sub_ps(ix2,jx1);
2075 dy21 = _mm_sub_ps(iy2,jy1);
2076 dz21 = _mm_sub_ps(iz2,jz1);
2077 dx22 = _mm_sub_ps(ix2,jx2);
2078 dy22 = _mm_sub_ps(iy2,jy2);
2079 dz22 = _mm_sub_ps(iz2,jz2);
2080 dx23 = _mm_sub_ps(ix2,jx3);
2081 dy23 = _mm_sub_ps(iy2,jy3);
2082 dz23 = _mm_sub_ps(iz2,jz3);
2083 dx31 = _mm_sub_ps(ix3,jx1);
2084 dy31 = _mm_sub_ps(iy3,jy1);
2085 dz31 = _mm_sub_ps(iz3,jz1);
2086 dx32 = _mm_sub_ps(ix3,jx2);
2087 dy32 = _mm_sub_ps(iy3,jy2);
2088 dz32 = _mm_sub_ps(iz3,jz2);
2089 dx33 = _mm_sub_ps(ix3,jx3);
2090 dy33 = _mm_sub_ps(iy3,jy3);
2091 dz33 = _mm_sub_ps(iz3,jz3);
2093 /* Calculate squared distance and things based on it */
2094 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2095 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2096 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2097 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2098 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2099 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2100 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2101 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2102 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2103 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2105 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2106 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2107 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2108 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2109 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2110 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2111 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2112 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2113 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2114 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2116 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2117 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2118 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
2119 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2120 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2121 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
2122 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
2123 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
2124 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
2126 fjx0 = _mm_setzero_ps();
2127 fjy0 = _mm_setzero_ps();
2128 fjz0 = _mm_setzero_ps();
2129 fjx1 = _mm_setzero_ps();
2130 fjy1 = _mm_setzero_ps();
2131 fjz1 = _mm_setzero_ps();
2132 fjx2 = _mm_setzero_ps();
2133 fjy2 = _mm_setzero_ps();
2134 fjz2 = _mm_setzero_ps();
2135 fjx3 = _mm_setzero_ps();
2136 fjy3 = _mm_setzero_ps();
2137 fjz3 = _mm_setzero_ps();
2139 /**************************
2140 * CALCULATE INTERACTIONS *
2141 **************************/
2143 r00 = _mm_mul_ps(rsq00,rinv00);
2144 r00 = _mm_andnot_ps(dummy_mask,r00);
2146 /* Calculate table index by multiplying r with table scale and truncate to integer */
2147 rt = _mm_mul_ps(r00,vftabscale);
2148 vfitab = _mm_cvttps_epi32(rt);
2149 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2150 vfitab = _mm_slli_epi32(vfitab,3);
2152 /* CUBIC SPLINE TABLE DISPERSION */
2153 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2154 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2155 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2156 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2157 _MM_TRANSPOSE4_PS(Y,F,G,H);
2158 Heps = _mm_mul_ps(vfeps,H);
2159 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2160 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2161 fvdw6 = _mm_mul_ps(c6_00,FF);
2163 /* CUBIC SPLINE TABLE REPULSION */
2164 vfitab = _mm_add_epi32(vfitab,ifour);
2165 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2166 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2167 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2168 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2169 _MM_TRANSPOSE4_PS(Y,F,G,H);
2170 Heps = _mm_mul_ps(vfeps,H);
2171 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2172 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2173 fvdw12 = _mm_mul_ps(c12_00,FF);
2174 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
2178 fscal = _mm_andnot_ps(dummy_mask,fscal);
2180 /* Calculate temporary vectorial force */
2181 tx = _mm_mul_ps(fscal,dx00);
2182 ty = _mm_mul_ps(fscal,dy00);
2183 tz = _mm_mul_ps(fscal,dz00);
2185 /* Update vectorial force */
2186 fix0 = _mm_add_ps(fix0,tx);
2187 fiy0 = _mm_add_ps(fiy0,ty);
2188 fiz0 = _mm_add_ps(fiz0,tz);
2190 fjx0 = _mm_add_ps(fjx0,tx);
2191 fjy0 = _mm_add_ps(fjy0,ty);
2192 fjz0 = _mm_add_ps(fjz0,tz);
2194 /**************************
2195 * CALCULATE INTERACTIONS *
2196 **************************/
2198 r11 = _mm_mul_ps(rsq11,rinv11);
2199 r11 = _mm_andnot_ps(dummy_mask,r11);
2201 /* EWALD ELECTROSTATICS */
2203 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2204 ewrt = _mm_mul_ps(r11,ewtabscale);
2205 ewitab = _mm_cvttps_epi32(ewrt);
2206 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2207 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2208 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2210 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2211 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2215 fscal = _mm_andnot_ps(dummy_mask,fscal);
2217 /* Calculate temporary vectorial force */
2218 tx = _mm_mul_ps(fscal,dx11);
2219 ty = _mm_mul_ps(fscal,dy11);
2220 tz = _mm_mul_ps(fscal,dz11);
2222 /* Update vectorial force */
2223 fix1 = _mm_add_ps(fix1,tx);
2224 fiy1 = _mm_add_ps(fiy1,ty);
2225 fiz1 = _mm_add_ps(fiz1,tz);
2227 fjx1 = _mm_add_ps(fjx1,tx);
2228 fjy1 = _mm_add_ps(fjy1,ty);
2229 fjz1 = _mm_add_ps(fjz1,tz);
2231 /**************************
2232 * CALCULATE INTERACTIONS *
2233 **************************/
2235 r12 = _mm_mul_ps(rsq12,rinv12);
2236 r12 = _mm_andnot_ps(dummy_mask,r12);
2238 /* EWALD ELECTROSTATICS */
2240 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2241 ewrt = _mm_mul_ps(r12,ewtabscale);
2242 ewitab = _mm_cvttps_epi32(ewrt);
2243 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2244 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2245 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2247 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2248 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2252 fscal = _mm_andnot_ps(dummy_mask,fscal);
2254 /* Calculate temporary vectorial force */
2255 tx = _mm_mul_ps(fscal,dx12);
2256 ty = _mm_mul_ps(fscal,dy12);
2257 tz = _mm_mul_ps(fscal,dz12);
2259 /* Update vectorial force */
2260 fix1 = _mm_add_ps(fix1,tx);
2261 fiy1 = _mm_add_ps(fiy1,ty);
2262 fiz1 = _mm_add_ps(fiz1,tz);
2264 fjx2 = _mm_add_ps(fjx2,tx);
2265 fjy2 = _mm_add_ps(fjy2,ty);
2266 fjz2 = _mm_add_ps(fjz2,tz);
2268 /**************************
2269 * CALCULATE INTERACTIONS *
2270 **************************/
2272 r13 = _mm_mul_ps(rsq13,rinv13);
2273 r13 = _mm_andnot_ps(dummy_mask,r13);
2275 /* EWALD ELECTROSTATICS */
2277 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2278 ewrt = _mm_mul_ps(r13,ewtabscale);
2279 ewitab = _mm_cvttps_epi32(ewrt);
2280 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2281 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2282 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2284 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2285 felec = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
2289 fscal = _mm_andnot_ps(dummy_mask,fscal);
2291 /* Calculate temporary vectorial force */
2292 tx = _mm_mul_ps(fscal,dx13);
2293 ty = _mm_mul_ps(fscal,dy13);
2294 tz = _mm_mul_ps(fscal,dz13);
2296 /* Update vectorial force */
2297 fix1 = _mm_add_ps(fix1,tx);
2298 fiy1 = _mm_add_ps(fiy1,ty);
2299 fiz1 = _mm_add_ps(fiz1,tz);
2301 fjx3 = _mm_add_ps(fjx3,tx);
2302 fjy3 = _mm_add_ps(fjy3,ty);
2303 fjz3 = _mm_add_ps(fjz3,tz);
2305 /**************************
2306 * CALCULATE INTERACTIONS *
2307 **************************/
2309 r21 = _mm_mul_ps(rsq21,rinv21);
2310 r21 = _mm_andnot_ps(dummy_mask,r21);
2312 /* EWALD ELECTROSTATICS */
2314 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2315 ewrt = _mm_mul_ps(r21,ewtabscale);
2316 ewitab = _mm_cvttps_epi32(ewrt);
2317 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2318 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2319 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2321 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2322 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2326 fscal = _mm_andnot_ps(dummy_mask,fscal);
2328 /* Calculate temporary vectorial force */
2329 tx = _mm_mul_ps(fscal,dx21);
2330 ty = _mm_mul_ps(fscal,dy21);
2331 tz = _mm_mul_ps(fscal,dz21);
2333 /* Update vectorial force */
2334 fix2 = _mm_add_ps(fix2,tx);
2335 fiy2 = _mm_add_ps(fiy2,ty);
2336 fiz2 = _mm_add_ps(fiz2,tz);
2338 fjx1 = _mm_add_ps(fjx1,tx);
2339 fjy1 = _mm_add_ps(fjy1,ty);
2340 fjz1 = _mm_add_ps(fjz1,tz);
2342 /**************************
2343 * CALCULATE INTERACTIONS *
2344 **************************/
2346 r22 = _mm_mul_ps(rsq22,rinv22);
2347 r22 = _mm_andnot_ps(dummy_mask,r22);
2349 /* EWALD ELECTROSTATICS */
2351 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2352 ewrt = _mm_mul_ps(r22,ewtabscale);
2353 ewitab = _mm_cvttps_epi32(ewrt);
2354 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2355 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2356 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2358 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2359 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2363 fscal = _mm_andnot_ps(dummy_mask,fscal);
2365 /* Calculate temporary vectorial force */
2366 tx = _mm_mul_ps(fscal,dx22);
2367 ty = _mm_mul_ps(fscal,dy22);
2368 tz = _mm_mul_ps(fscal,dz22);
2370 /* Update vectorial force */
2371 fix2 = _mm_add_ps(fix2,tx);
2372 fiy2 = _mm_add_ps(fiy2,ty);
2373 fiz2 = _mm_add_ps(fiz2,tz);
2375 fjx2 = _mm_add_ps(fjx2,tx);
2376 fjy2 = _mm_add_ps(fjy2,ty);
2377 fjz2 = _mm_add_ps(fjz2,tz);
2379 /**************************
2380 * CALCULATE INTERACTIONS *
2381 **************************/
2383 r23 = _mm_mul_ps(rsq23,rinv23);
2384 r23 = _mm_andnot_ps(dummy_mask,r23);
2386 /* EWALD ELECTROSTATICS */
2388 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2389 ewrt = _mm_mul_ps(r23,ewtabscale);
2390 ewitab = _mm_cvttps_epi32(ewrt);
2391 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2392 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2393 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2395 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2396 felec = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2400 fscal = _mm_andnot_ps(dummy_mask,fscal);
2402 /* Calculate temporary vectorial force */
2403 tx = _mm_mul_ps(fscal,dx23);
2404 ty = _mm_mul_ps(fscal,dy23);
2405 tz = _mm_mul_ps(fscal,dz23);
2407 /* Update vectorial force */
2408 fix2 = _mm_add_ps(fix2,tx);
2409 fiy2 = _mm_add_ps(fiy2,ty);
2410 fiz2 = _mm_add_ps(fiz2,tz);
2412 fjx3 = _mm_add_ps(fjx3,tx);
2413 fjy3 = _mm_add_ps(fjy3,ty);
2414 fjz3 = _mm_add_ps(fjz3,tz);
2416 /**************************
2417 * CALCULATE INTERACTIONS *
2418 **************************/
2420 r31 = _mm_mul_ps(rsq31,rinv31);
2421 r31 = _mm_andnot_ps(dummy_mask,r31);
2423 /* EWALD ELECTROSTATICS */
2425 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2426 ewrt = _mm_mul_ps(r31,ewtabscale);
2427 ewitab = _mm_cvttps_epi32(ewrt);
2428 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2429 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2430 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2432 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2433 felec = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2437 fscal = _mm_andnot_ps(dummy_mask,fscal);
2439 /* Calculate temporary vectorial force */
2440 tx = _mm_mul_ps(fscal,dx31);
2441 ty = _mm_mul_ps(fscal,dy31);
2442 tz = _mm_mul_ps(fscal,dz31);
2444 /* Update vectorial force */
2445 fix3 = _mm_add_ps(fix3,tx);
2446 fiy3 = _mm_add_ps(fiy3,ty);
2447 fiz3 = _mm_add_ps(fiz3,tz);
2449 fjx1 = _mm_add_ps(fjx1,tx);
2450 fjy1 = _mm_add_ps(fjy1,ty);
2451 fjz1 = _mm_add_ps(fjz1,tz);
2453 /**************************
2454 * CALCULATE INTERACTIONS *
2455 **************************/
2457 r32 = _mm_mul_ps(rsq32,rinv32);
2458 r32 = _mm_andnot_ps(dummy_mask,r32);
2460 /* EWALD ELECTROSTATICS */
2462 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2463 ewrt = _mm_mul_ps(r32,ewtabscale);
2464 ewitab = _mm_cvttps_epi32(ewrt);
2465 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2466 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2467 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2469 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2470 felec = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2474 fscal = _mm_andnot_ps(dummy_mask,fscal);
2476 /* Calculate temporary vectorial force */
2477 tx = _mm_mul_ps(fscal,dx32);
2478 ty = _mm_mul_ps(fscal,dy32);
2479 tz = _mm_mul_ps(fscal,dz32);
2481 /* Update vectorial force */
2482 fix3 = _mm_add_ps(fix3,tx);
2483 fiy3 = _mm_add_ps(fiy3,ty);
2484 fiz3 = _mm_add_ps(fiz3,tz);
2486 fjx2 = _mm_add_ps(fjx2,tx);
2487 fjy2 = _mm_add_ps(fjy2,ty);
2488 fjz2 = _mm_add_ps(fjz2,tz);
2490 /**************************
2491 * CALCULATE INTERACTIONS *
2492 **************************/
2494 r33 = _mm_mul_ps(rsq33,rinv33);
2495 r33 = _mm_andnot_ps(dummy_mask,r33);
2497 /* EWALD ELECTROSTATICS */
2499 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2500 ewrt = _mm_mul_ps(r33,ewtabscale);
2501 ewitab = _mm_cvttps_epi32(ewrt);
2502 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2503 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2504 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2506 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2507 felec = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2511 fscal = _mm_andnot_ps(dummy_mask,fscal);
2513 /* Calculate temporary vectorial force */
2514 tx = _mm_mul_ps(fscal,dx33);
2515 ty = _mm_mul_ps(fscal,dy33);
2516 tz = _mm_mul_ps(fscal,dz33);
2518 /* Update vectorial force */
2519 fix3 = _mm_add_ps(fix3,tx);
2520 fiy3 = _mm_add_ps(fiy3,ty);
2521 fiz3 = _mm_add_ps(fiz3,tz);
2523 fjx3 = _mm_add_ps(fjx3,tx);
2524 fjy3 = _mm_add_ps(fjy3,ty);
2525 fjz3 = _mm_add_ps(fjz3,tz);
2527 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2528 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2529 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2530 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2532 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2533 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2534 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2536 /* Inner loop uses 385 flops */
2539 /* End of innermost loop */
2541 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2542 f+i_coord_offset,fshift+i_shift_offset);
2544 /* Increment number of inner iterations */
2545 inneriter += j_index_end - j_index_start;
2547 /* Outer loop uses 24 flops */
2550 /* Increment number of outer iterations */
2553 /* Update outer/inner flops */
2555 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*385);