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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 "types/simple.h"
44 #include "gromacs/math/vec.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_ElecCSTab_VdwLJ_GeomW4W4_VF_sse4_1_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwLJ_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;
121 __m128 dummy_mask,cutoff_mask;
122 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
123 __m128 one = _mm_set1_ps(1.0);
124 __m128 two = _mm_set1_ps(2.0);
130 jindex = nlist->jindex;
132 shiftidx = nlist->shift;
134 shiftvec = fr->shift_vec[0];
135 fshift = fr->fshift[0];
136 facel = _mm_set1_ps(fr->epsfac);
137 charge = mdatoms->chargeA;
138 nvdwtype = fr->ntype;
140 vdwtype = mdatoms->typeA;
142 vftab = kernel_data->table_elec->data;
143 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
145 /* Setup water-specific parameters */
146 inr = nlist->iinr[0];
147 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
148 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
149 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
150 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
152 jq1 = _mm_set1_ps(charge[inr+1]);
153 jq2 = _mm_set1_ps(charge[inr+2]);
154 jq3 = _mm_set1_ps(charge[inr+3]);
155 vdwjidx0A = 2*vdwtype[inr+0];
156 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
157 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
158 qq11 = _mm_mul_ps(iq1,jq1);
159 qq12 = _mm_mul_ps(iq1,jq2);
160 qq13 = _mm_mul_ps(iq1,jq3);
161 qq21 = _mm_mul_ps(iq2,jq1);
162 qq22 = _mm_mul_ps(iq2,jq2);
163 qq23 = _mm_mul_ps(iq2,jq3);
164 qq31 = _mm_mul_ps(iq3,jq1);
165 qq32 = _mm_mul_ps(iq3,jq2);
166 qq33 = _mm_mul_ps(iq3,jq3);
168 /* Avoid stupid compiler warnings */
169 jnrA = jnrB = jnrC = jnrD = 0;
178 for(iidx=0;iidx<4*DIM;iidx++)
183 /* Start outer loop over neighborlists */
184 for(iidx=0; iidx<nri; iidx++)
186 /* Load shift vector for this list */
187 i_shift_offset = DIM*shiftidx[iidx];
189 /* Load limits for loop over neighbors */
190 j_index_start = jindex[iidx];
191 j_index_end = jindex[iidx+1];
193 /* Get outer coordinate index */
195 i_coord_offset = DIM*inr;
197 /* Load i particle coords and add shift vector */
198 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
199 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
201 fix0 = _mm_setzero_ps();
202 fiy0 = _mm_setzero_ps();
203 fiz0 = _mm_setzero_ps();
204 fix1 = _mm_setzero_ps();
205 fiy1 = _mm_setzero_ps();
206 fiz1 = _mm_setzero_ps();
207 fix2 = _mm_setzero_ps();
208 fiy2 = _mm_setzero_ps();
209 fiz2 = _mm_setzero_ps();
210 fix3 = _mm_setzero_ps();
211 fiy3 = _mm_setzero_ps();
212 fiz3 = _mm_setzero_ps();
214 /* Reset potential sums */
215 velecsum = _mm_setzero_ps();
216 vvdwsum = _mm_setzero_ps();
218 /* Start inner kernel loop */
219 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
222 /* Get j neighbor index, and coordinate index */
227 j_coord_offsetA = DIM*jnrA;
228 j_coord_offsetB = DIM*jnrB;
229 j_coord_offsetC = DIM*jnrC;
230 j_coord_offsetD = DIM*jnrD;
232 /* load j atom coordinates */
233 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
234 x+j_coord_offsetC,x+j_coord_offsetD,
235 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
236 &jy2,&jz2,&jx3,&jy3,&jz3);
238 /* Calculate displacement vector */
239 dx00 = _mm_sub_ps(ix0,jx0);
240 dy00 = _mm_sub_ps(iy0,jy0);
241 dz00 = _mm_sub_ps(iz0,jz0);
242 dx11 = _mm_sub_ps(ix1,jx1);
243 dy11 = _mm_sub_ps(iy1,jy1);
244 dz11 = _mm_sub_ps(iz1,jz1);
245 dx12 = _mm_sub_ps(ix1,jx2);
246 dy12 = _mm_sub_ps(iy1,jy2);
247 dz12 = _mm_sub_ps(iz1,jz2);
248 dx13 = _mm_sub_ps(ix1,jx3);
249 dy13 = _mm_sub_ps(iy1,jy3);
250 dz13 = _mm_sub_ps(iz1,jz3);
251 dx21 = _mm_sub_ps(ix2,jx1);
252 dy21 = _mm_sub_ps(iy2,jy1);
253 dz21 = _mm_sub_ps(iz2,jz1);
254 dx22 = _mm_sub_ps(ix2,jx2);
255 dy22 = _mm_sub_ps(iy2,jy2);
256 dz22 = _mm_sub_ps(iz2,jz2);
257 dx23 = _mm_sub_ps(ix2,jx3);
258 dy23 = _mm_sub_ps(iy2,jy3);
259 dz23 = _mm_sub_ps(iz2,jz3);
260 dx31 = _mm_sub_ps(ix3,jx1);
261 dy31 = _mm_sub_ps(iy3,jy1);
262 dz31 = _mm_sub_ps(iz3,jz1);
263 dx32 = _mm_sub_ps(ix3,jx2);
264 dy32 = _mm_sub_ps(iy3,jy2);
265 dz32 = _mm_sub_ps(iz3,jz2);
266 dx33 = _mm_sub_ps(ix3,jx3);
267 dy33 = _mm_sub_ps(iy3,jy3);
268 dz33 = _mm_sub_ps(iz3,jz3);
270 /* Calculate squared distance and things based on it */
271 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
272 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
273 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
274 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
275 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
276 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
277 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
278 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
279 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
280 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
282 rinv11 = gmx_mm_invsqrt_ps(rsq11);
283 rinv12 = gmx_mm_invsqrt_ps(rsq12);
284 rinv13 = gmx_mm_invsqrt_ps(rsq13);
285 rinv21 = gmx_mm_invsqrt_ps(rsq21);
286 rinv22 = gmx_mm_invsqrt_ps(rsq22);
287 rinv23 = gmx_mm_invsqrt_ps(rsq23);
288 rinv31 = gmx_mm_invsqrt_ps(rsq31);
289 rinv32 = gmx_mm_invsqrt_ps(rsq32);
290 rinv33 = gmx_mm_invsqrt_ps(rsq33);
292 rinvsq00 = gmx_mm_inv_ps(rsq00);
294 fjx0 = _mm_setzero_ps();
295 fjy0 = _mm_setzero_ps();
296 fjz0 = _mm_setzero_ps();
297 fjx1 = _mm_setzero_ps();
298 fjy1 = _mm_setzero_ps();
299 fjz1 = _mm_setzero_ps();
300 fjx2 = _mm_setzero_ps();
301 fjy2 = _mm_setzero_ps();
302 fjz2 = _mm_setzero_ps();
303 fjx3 = _mm_setzero_ps();
304 fjy3 = _mm_setzero_ps();
305 fjz3 = _mm_setzero_ps();
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 /* LENNARD-JONES DISPERSION/REPULSION */
313 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
314 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
315 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
316 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
317 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
319 /* Update potential sum for this i atom from the interaction with this j atom. */
320 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
324 /* Calculate temporary vectorial force */
325 tx = _mm_mul_ps(fscal,dx00);
326 ty = _mm_mul_ps(fscal,dy00);
327 tz = _mm_mul_ps(fscal,dz00);
329 /* Update vectorial force */
330 fix0 = _mm_add_ps(fix0,tx);
331 fiy0 = _mm_add_ps(fiy0,ty);
332 fiz0 = _mm_add_ps(fiz0,tz);
334 fjx0 = _mm_add_ps(fjx0,tx);
335 fjy0 = _mm_add_ps(fjy0,ty);
336 fjz0 = _mm_add_ps(fjz0,tz);
338 /**************************
339 * CALCULATE INTERACTIONS *
340 **************************/
342 r11 = _mm_mul_ps(rsq11,rinv11);
344 /* Calculate table index by multiplying r with table scale and truncate to integer */
345 rt = _mm_mul_ps(r11,vftabscale);
346 vfitab = _mm_cvttps_epi32(rt);
347 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
348 vfitab = _mm_slli_epi32(vfitab,2);
350 /* CUBIC SPLINE TABLE ELECTROSTATICS */
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 velec = _mm_mul_ps(qq11,VV);
360 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
361 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velecsum = _mm_add_ps(velecsum,velec);
368 /* Calculate temporary vectorial force */
369 tx = _mm_mul_ps(fscal,dx11);
370 ty = _mm_mul_ps(fscal,dy11);
371 tz = _mm_mul_ps(fscal,dz11);
373 /* Update vectorial force */
374 fix1 = _mm_add_ps(fix1,tx);
375 fiy1 = _mm_add_ps(fiy1,ty);
376 fiz1 = _mm_add_ps(fiz1,tz);
378 fjx1 = _mm_add_ps(fjx1,tx);
379 fjy1 = _mm_add_ps(fjy1,ty);
380 fjz1 = _mm_add_ps(fjz1,tz);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 r12 = _mm_mul_ps(rsq12,rinv12);
388 /* Calculate table index by multiplying r with table scale and truncate to integer */
389 rt = _mm_mul_ps(r12,vftabscale);
390 vfitab = _mm_cvttps_epi32(rt);
391 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
392 vfitab = _mm_slli_epi32(vfitab,2);
394 /* CUBIC SPLINE TABLE ELECTROSTATICS */
395 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
396 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
397 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
398 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
399 _MM_TRANSPOSE4_PS(Y,F,G,H);
400 Heps = _mm_mul_ps(vfeps,H);
401 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
402 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
403 velec = _mm_mul_ps(qq12,VV);
404 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
405 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
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,dx12);
414 ty = _mm_mul_ps(fscal,dy12);
415 tz = _mm_mul_ps(fscal,dz12);
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 fjx2 = _mm_add_ps(fjx2,tx);
423 fjy2 = _mm_add_ps(fjy2,ty);
424 fjz2 = _mm_add_ps(fjz2,tz);
426 /**************************
427 * CALCULATE INTERACTIONS *
428 **************************/
430 r13 = _mm_mul_ps(rsq13,rinv13);
432 /* Calculate table index by multiplying r with table scale and truncate to integer */
433 rt = _mm_mul_ps(r13,vftabscale);
434 vfitab = _mm_cvttps_epi32(rt);
435 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
436 vfitab = _mm_slli_epi32(vfitab,2);
438 /* CUBIC SPLINE TABLE ELECTROSTATICS */
439 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
440 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
441 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
442 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
443 _MM_TRANSPOSE4_PS(Y,F,G,H);
444 Heps = _mm_mul_ps(vfeps,H);
445 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
446 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
447 velec = _mm_mul_ps(qq13,VV);
448 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
449 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
451 /* Update potential sum for this i atom from the interaction with this j atom. */
452 velecsum = _mm_add_ps(velecsum,velec);
456 /* Calculate temporary vectorial force */
457 tx = _mm_mul_ps(fscal,dx13);
458 ty = _mm_mul_ps(fscal,dy13);
459 tz = _mm_mul_ps(fscal,dz13);
461 /* Update vectorial force */
462 fix1 = _mm_add_ps(fix1,tx);
463 fiy1 = _mm_add_ps(fiy1,ty);
464 fiz1 = _mm_add_ps(fiz1,tz);
466 fjx3 = _mm_add_ps(fjx3,tx);
467 fjy3 = _mm_add_ps(fjy3,ty);
468 fjz3 = _mm_add_ps(fjz3,tz);
470 /**************************
471 * CALCULATE INTERACTIONS *
472 **************************/
474 r21 = _mm_mul_ps(rsq21,rinv21);
476 /* Calculate table index by multiplying r with table scale and truncate to integer */
477 rt = _mm_mul_ps(r21,vftabscale);
478 vfitab = _mm_cvttps_epi32(rt);
479 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
480 vfitab = _mm_slli_epi32(vfitab,2);
482 /* CUBIC SPLINE TABLE ELECTROSTATICS */
483 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
484 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
485 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
486 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
487 _MM_TRANSPOSE4_PS(Y,F,G,H);
488 Heps = _mm_mul_ps(vfeps,H);
489 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
490 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
491 velec = _mm_mul_ps(qq21,VV);
492 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
493 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
495 /* Update potential sum for this i atom from the interaction with this j atom. */
496 velecsum = _mm_add_ps(velecsum,velec);
500 /* Calculate temporary vectorial force */
501 tx = _mm_mul_ps(fscal,dx21);
502 ty = _mm_mul_ps(fscal,dy21);
503 tz = _mm_mul_ps(fscal,dz21);
505 /* Update vectorial force */
506 fix2 = _mm_add_ps(fix2,tx);
507 fiy2 = _mm_add_ps(fiy2,ty);
508 fiz2 = _mm_add_ps(fiz2,tz);
510 fjx1 = _mm_add_ps(fjx1,tx);
511 fjy1 = _mm_add_ps(fjy1,ty);
512 fjz1 = _mm_add_ps(fjz1,tz);
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
518 r22 = _mm_mul_ps(rsq22,rinv22);
520 /* Calculate table index by multiplying r with table scale and truncate to integer */
521 rt = _mm_mul_ps(r22,vftabscale);
522 vfitab = _mm_cvttps_epi32(rt);
523 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
524 vfitab = _mm_slli_epi32(vfitab,2);
526 /* CUBIC SPLINE TABLE ELECTROSTATICS */
527 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
528 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
529 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
530 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
531 _MM_TRANSPOSE4_PS(Y,F,G,H);
532 Heps = _mm_mul_ps(vfeps,H);
533 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
534 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
535 velec = _mm_mul_ps(qq22,VV);
536 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
537 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
539 /* Update potential sum for this i atom from the interaction with this j atom. */
540 velecsum = _mm_add_ps(velecsum,velec);
544 /* Calculate temporary vectorial force */
545 tx = _mm_mul_ps(fscal,dx22);
546 ty = _mm_mul_ps(fscal,dy22);
547 tz = _mm_mul_ps(fscal,dz22);
549 /* Update vectorial force */
550 fix2 = _mm_add_ps(fix2,tx);
551 fiy2 = _mm_add_ps(fiy2,ty);
552 fiz2 = _mm_add_ps(fiz2,tz);
554 fjx2 = _mm_add_ps(fjx2,tx);
555 fjy2 = _mm_add_ps(fjy2,ty);
556 fjz2 = _mm_add_ps(fjz2,tz);
558 /**************************
559 * CALCULATE INTERACTIONS *
560 **************************/
562 r23 = _mm_mul_ps(rsq23,rinv23);
564 /* Calculate table index by multiplying r with table scale and truncate to integer */
565 rt = _mm_mul_ps(r23,vftabscale);
566 vfitab = _mm_cvttps_epi32(rt);
567 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
568 vfitab = _mm_slli_epi32(vfitab,2);
570 /* CUBIC SPLINE TABLE ELECTROSTATICS */
571 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
572 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
573 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
574 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
575 _MM_TRANSPOSE4_PS(Y,F,G,H);
576 Heps = _mm_mul_ps(vfeps,H);
577 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
578 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
579 velec = _mm_mul_ps(qq23,VV);
580 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
581 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
583 /* Update potential sum for this i atom from the interaction with this j atom. */
584 velecsum = _mm_add_ps(velecsum,velec);
588 /* Calculate temporary vectorial force */
589 tx = _mm_mul_ps(fscal,dx23);
590 ty = _mm_mul_ps(fscal,dy23);
591 tz = _mm_mul_ps(fscal,dz23);
593 /* Update vectorial force */
594 fix2 = _mm_add_ps(fix2,tx);
595 fiy2 = _mm_add_ps(fiy2,ty);
596 fiz2 = _mm_add_ps(fiz2,tz);
598 fjx3 = _mm_add_ps(fjx3,tx);
599 fjy3 = _mm_add_ps(fjy3,ty);
600 fjz3 = _mm_add_ps(fjz3,tz);
602 /**************************
603 * CALCULATE INTERACTIONS *
604 **************************/
606 r31 = _mm_mul_ps(rsq31,rinv31);
608 /* Calculate table index by multiplying r with table scale and truncate to integer */
609 rt = _mm_mul_ps(r31,vftabscale);
610 vfitab = _mm_cvttps_epi32(rt);
611 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
612 vfitab = _mm_slli_epi32(vfitab,2);
614 /* CUBIC SPLINE TABLE ELECTROSTATICS */
615 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
616 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
617 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
618 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
619 _MM_TRANSPOSE4_PS(Y,F,G,H);
620 Heps = _mm_mul_ps(vfeps,H);
621 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
622 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
623 velec = _mm_mul_ps(qq31,VV);
624 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
625 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
627 /* Update potential sum for this i atom from the interaction with this j atom. */
628 velecsum = _mm_add_ps(velecsum,velec);
632 /* Calculate temporary vectorial force */
633 tx = _mm_mul_ps(fscal,dx31);
634 ty = _mm_mul_ps(fscal,dy31);
635 tz = _mm_mul_ps(fscal,dz31);
637 /* Update vectorial force */
638 fix3 = _mm_add_ps(fix3,tx);
639 fiy3 = _mm_add_ps(fiy3,ty);
640 fiz3 = _mm_add_ps(fiz3,tz);
642 fjx1 = _mm_add_ps(fjx1,tx);
643 fjy1 = _mm_add_ps(fjy1,ty);
644 fjz1 = _mm_add_ps(fjz1,tz);
646 /**************************
647 * CALCULATE INTERACTIONS *
648 **************************/
650 r32 = _mm_mul_ps(rsq32,rinv32);
652 /* Calculate table index by multiplying r with table scale and truncate to integer */
653 rt = _mm_mul_ps(r32,vftabscale);
654 vfitab = _mm_cvttps_epi32(rt);
655 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
656 vfitab = _mm_slli_epi32(vfitab,2);
658 /* CUBIC SPLINE TABLE ELECTROSTATICS */
659 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
660 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
661 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
662 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
663 _MM_TRANSPOSE4_PS(Y,F,G,H);
664 Heps = _mm_mul_ps(vfeps,H);
665 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
666 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
667 velec = _mm_mul_ps(qq32,VV);
668 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
669 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
671 /* Update potential sum for this i atom from the interaction with this j atom. */
672 velecsum = _mm_add_ps(velecsum,velec);
676 /* Calculate temporary vectorial force */
677 tx = _mm_mul_ps(fscal,dx32);
678 ty = _mm_mul_ps(fscal,dy32);
679 tz = _mm_mul_ps(fscal,dz32);
681 /* Update vectorial force */
682 fix3 = _mm_add_ps(fix3,tx);
683 fiy3 = _mm_add_ps(fiy3,ty);
684 fiz3 = _mm_add_ps(fiz3,tz);
686 fjx2 = _mm_add_ps(fjx2,tx);
687 fjy2 = _mm_add_ps(fjy2,ty);
688 fjz2 = _mm_add_ps(fjz2,tz);
690 /**************************
691 * CALCULATE INTERACTIONS *
692 **************************/
694 r33 = _mm_mul_ps(rsq33,rinv33);
696 /* Calculate table index by multiplying r with table scale and truncate to integer */
697 rt = _mm_mul_ps(r33,vftabscale);
698 vfitab = _mm_cvttps_epi32(rt);
699 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
700 vfitab = _mm_slli_epi32(vfitab,2);
702 /* CUBIC SPLINE TABLE ELECTROSTATICS */
703 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
704 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
705 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
706 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
707 _MM_TRANSPOSE4_PS(Y,F,G,H);
708 Heps = _mm_mul_ps(vfeps,H);
709 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
710 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
711 velec = _mm_mul_ps(qq33,VV);
712 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
713 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
715 /* Update potential sum for this i atom from the interaction with this j atom. */
716 velecsum = _mm_add_ps(velecsum,velec);
720 /* Calculate temporary vectorial force */
721 tx = _mm_mul_ps(fscal,dx33);
722 ty = _mm_mul_ps(fscal,dy33);
723 tz = _mm_mul_ps(fscal,dz33);
725 /* Update vectorial force */
726 fix3 = _mm_add_ps(fix3,tx);
727 fiy3 = _mm_add_ps(fiy3,ty);
728 fiz3 = _mm_add_ps(fiz3,tz);
730 fjx3 = _mm_add_ps(fjx3,tx);
731 fjy3 = _mm_add_ps(fjy3,ty);
732 fjz3 = _mm_add_ps(fjz3,tz);
734 fjptrA = f+j_coord_offsetA;
735 fjptrB = f+j_coord_offsetB;
736 fjptrC = f+j_coord_offsetC;
737 fjptrD = f+j_coord_offsetD;
739 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
740 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
741 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
743 /* Inner loop uses 422 flops */
749 /* Get j neighbor index, and coordinate index */
750 jnrlistA = jjnr[jidx];
751 jnrlistB = jjnr[jidx+1];
752 jnrlistC = jjnr[jidx+2];
753 jnrlistD = jjnr[jidx+3];
754 /* Sign of each element will be negative for non-real atoms.
755 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
756 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
758 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
759 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
760 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
761 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
762 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
763 j_coord_offsetA = DIM*jnrA;
764 j_coord_offsetB = DIM*jnrB;
765 j_coord_offsetC = DIM*jnrC;
766 j_coord_offsetD = DIM*jnrD;
768 /* load j atom coordinates */
769 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
770 x+j_coord_offsetC,x+j_coord_offsetD,
771 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
772 &jy2,&jz2,&jx3,&jy3,&jz3);
774 /* Calculate displacement vector */
775 dx00 = _mm_sub_ps(ix0,jx0);
776 dy00 = _mm_sub_ps(iy0,jy0);
777 dz00 = _mm_sub_ps(iz0,jz0);
778 dx11 = _mm_sub_ps(ix1,jx1);
779 dy11 = _mm_sub_ps(iy1,jy1);
780 dz11 = _mm_sub_ps(iz1,jz1);
781 dx12 = _mm_sub_ps(ix1,jx2);
782 dy12 = _mm_sub_ps(iy1,jy2);
783 dz12 = _mm_sub_ps(iz1,jz2);
784 dx13 = _mm_sub_ps(ix1,jx3);
785 dy13 = _mm_sub_ps(iy1,jy3);
786 dz13 = _mm_sub_ps(iz1,jz3);
787 dx21 = _mm_sub_ps(ix2,jx1);
788 dy21 = _mm_sub_ps(iy2,jy1);
789 dz21 = _mm_sub_ps(iz2,jz1);
790 dx22 = _mm_sub_ps(ix2,jx2);
791 dy22 = _mm_sub_ps(iy2,jy2);
792 dz22 = _mm_sub_ps(iz2,jz2);
793 dx23 = _mm_sub_ps(ix2,jx3);
794 dy23 = _mm_sub_ps(iy2,jy3);
795 dz23 = _mm_sub_ps(iz2,jz3);
796 dx31 = _mm_sub_ps(ix3,jx1);
797 dy31 = _mm_sub_ps(iy3,jy1);
798 dz31 = _mm_sub_ps(iz3,jz1);
799 dx32 = _mm_sub_ps(ix3,jx2);
800 dy32 = _mm_sub_ps(iy3,jy2);
801 dz32 = _mm_sub_ps(iz3,jz2);
802 dx33 = _mm_sub_ps(ix3,jx3);
803 dy33 = _mm_sub_ps(iy3,jy3);
804 dz33 = _mm_sub_ps(iz3,jz3);
806 /* Calculate squared distance and things based on it */
807 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
808 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
809 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
810 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
811 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
812 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
813 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
814 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
815 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
816 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
818 rinv11 = gmx_mm_invsqrt_ps(rsq11);
819 rinv12 = gmx_mm_invsqrt_ps(rsq12);
820 rinv13 = gmx_mm_invsqrt_ps(rsq13);
821 rinv21 = gmx_mm_invsqrt_ps(rsq21);
822 rinv22 = gmx_mm_invsqrt_ps(rsq22);
823 rinv23 = gmx_mm_invsqrt_ps(rsq23);
824 rinv31 = gmx_mm_invsqrt_ps(rsq31);
825 rinv32 = gmx_mm_invsqrt_ps(rsq32);
826 rinv33 = gmx_mm_invsqrt_ps(rsq33);
828 rinvsq00 = gmx_mm_inv_ps(rsq00);
830 fjx0 = _mm_setzero_ps();
831 fjy0 = _mm_setzero_ps();
832 fjz0 = _mm_setzero_ps();
833 fjx1 = _mm_setzero_ps();
834 fjy1 = _mm_setzero_ps();
835 fjz1 = _mm_setzero_ps();
836 fjx2 = _mm_setzero_ps();
837 fjy2 = _mm_setzero_ps();
838 fjz2 = _mm_setzero_ps();
839 fjx3 = _mm_setzero_ps();
840 fjy3 = _mm_setzero_ps();
841 fjz3 = _mm_setzero_ps();
843 /**************************
844 * CALCULATE INTERACTIONS *
845 **************************/
847 /* LENNARD-JONES DISPERSION/REPULSION */
849 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
850 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
851 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
852 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
853 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
855 /* Update potential sum for this i atom from the interaction with this j atom. */
856 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
857 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
861 fscal = _mm_andnot_ps(dummy_mask,fscal);
863 /* Calculate temporary vectorial force */
864 tx = _mm_mul_ps(fscal,dx00);
865 ty = _mm_mul_ps(fscal,dy00);
866 tz = _mm_mul_ps(fscal,dz00);
868 /* Update vectorial force */
869 fix0 = _mm_add_ps(fix0,tx);
870 fiy0 = _mm_add_ps(fiy0,ty);
871 fiz0 = _mm_add_ps(fiz0,tz);
873 fjx0 = _mm_add_ps(fjx0,tx);
874 fjy0 = _mm_add_ps(fjy0,ty);
875 fjz0 = _mm_add_ps(fjz0,tz);
877 /**************************
878 * CALCULATE INTERACTIONS *
879 **************************/
881 r11 = _mm_mul_ps(rsq11,rinv11);
882 r11 = _mm_andnot_ps(dummy_mask,r11);
884 /* Calculate table index by multiplying r with table scale and truncate to integer */
885 rt = _mm_mul_ps(r11,vftabscale);
886 vfitab = _mm_cvttps_epi32(rt);
887 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
888 vfitab = _mm_slli_epi32(vfitab,2);
890 /* CUBIC SPLINE TABLE ELECTROSTATICS */
891 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
892 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
893 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
894 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
895 _MM_TRANSPOSE4_PS(Y,F,G,H);
896 Heps = _mm_mul_ps(vfeps,H);
897 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
898 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
899 velec = _mm_mul_ps(qq11,VV);
900 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
901 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
903 /* Update potential sum for this i atom from the interaction with this j atom. */
904 velec = _mm_andnot_ps(dummy_mask,velec);
905 velecsum = _mm_add_ps(velecsum,velec);
909 fscal = _mm_andnot_ps(dummy_mask,fscal);
911 /* Calculate temporary vectorial force */
912 tx = _mm_mul_ps(fscal,dx11);
913 ty = _mm_mul_ps(fscal,dy11);
914 tz = _mm_mul_ps(fscal,dz11);
916 /* Update vectorial force */
917 fix1 = _mm_add_ps(fix1,tx);
918 fiy1 = _mm_add_ps(fiy1,ty);
919 fiz1 = _mm_add_ps(fiz1,tz);
921 fjx1 = _mm_add_ps(fjx1,tx);
922 fjy1 = _mm_add_ps(fjy1,ty);
923 fjz1 = _mm_add_ps(fjz1,tz);
925 /**************************
926 * CALCULATE INTERACTIONS *
927 **************************/
929 r12 = _mm_mul_ps(rsq12,rinv12);
930 r12 = _mm_andnot_ps(dummy_mask,r12);
932 /* Calculate table index by multiplying r with table scale and truncate to integer */
933 rt = _mm_mul_ps(r12,vftabscale);
934 vfitab = _mm_cvttps_epi32(rt);
935 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
936 vfitab = _mm_slli_epi32(vfitab,2);
938 /* CUBIC SPLINE TABLE ELECTROSTATICS */
939 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
940 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
941 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
942 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
943 _MM_TRANSPOSE4_PS(Y,F,G,H);
944 Heps = _mm_mul_ps(vfeps,H);
945 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
946 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
947 velec = _mm_mul_ps(qq12,VV);
948 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
949 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
951 /* Update potential sum for this i atom from the interaction with this j atom. */
952 velec = _mm_andnot_ps(dummy_mask,velec);
953 velecsum = _mm_add_ps(velecsum,velec);
957 fscal = _mm_andnot_ps(dummy_mask,fscal);
959 /* Calculate temporary vectorial force */
960 tx = _mm_mul_ps(fscal,dx12);
961 ty = _mm_mul_ps(fscal,dy12);
962 tz = _mm_mul_ps(fscal,dz12);
964 /* Update vectorial force */
965 fix1 = _mm_add_ps(fix1,tx);
966 fiy1 = _mm_add_ps(fiy1,ty);
967 fiz1 = _mm_add_ps(fiz1,tz);
969 fjx2 = _mm_add_ps(fjx2,tx);
970 fjy2 = _mm_add_ps(fjy2,ty);
971 fjz2 = _mm_add_ps(fjz2,tz);
973 /**************************
974 * CALCULATE INTERACTIONS *
975 **************************/
977 r13 = _mm_mul_ps(rsq13,rinv13);
978 r13 = _mm_andnot_ps(dummy_mask,r13);
980 /* Calculate table index by multiplying r with table scale and truncate to integer */
981 rt = _mm_mul_ps(r13,vftabscale);
982 vfitab = _mm_cvttps_epi32(rt);
983 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
984 vfitab = _mm_slli_epi32(vfitab,2);
986 /* CUBIC SPLINE TABLE ELECTROSTATICS */
987 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
988 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
989 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
990 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
991 _MM_TRANSPOSE4_PS(Y,F,G,H);
992 Heps = _mm_mul_ps(vfeps,H);
993 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
994 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
995 velec = _mm_mul_ps(qq13,VV);
996 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
997 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
999 /* Update potential sum for this i atom from the interaction with this j atom. */
1000 velec = _mm_andnot_ps(dummy_mask,velec);
1001 velecsum = _mm_add_ps(velecsum,velec);
1005 fscal = _mm_andnot_ps(dummy_mask,fscal);
1007 /* Calculate temporary vectorial force */
1008 tx = _mm_mul_ps(fscal,dx13);
1009 ty = _mm_mul_ps(fscal,dy13);
1010 tz = _mm_mul_ps(fscal,dz13);
1012 /* Update vectorial force */
1013 fix1 = _mm_add_ps(fix1,tx);
1014 fiy1 = _mm_add_ps(fiy1,ty);
1015 fiz1 = _mm_add_ps(fiz1,tz);
1017 fjx3 = _mm_add_ps(fjx3,tx);
1018 fjy3 = _mm_add_ps(fjy3,ty);
1019 fjz3 = _mm_add_ps(fjz3,tz);
1021 /**************************
1022 * CALCULATE INTERACTIONS *
1023 **************************/
1025 r21 = _mm_mul_ps(rsq21,rinv21);
1026 r21 = _mm_andnot_ps(dummy_mask,r21);
1028 /* Calculate table index by multiplying r with table scale and truncate to integer */
1029 rt = _mm_mul_ps(r21,vftabscale);
1030 vfitab = _mm_cvttps_epi32(rt);
1031 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1032 vfitab = _mm_slli_epi32(vfitab,2);
1034 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1035 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1036 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1037 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1038 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1039 _MM_TRANSPOSE4_PS(Y,F,G,H);
1040 Heps = _mm_mul_ps(vfeps,H);
1041 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1042 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1043 velec = _mm_mul_ps(qq21,VV);
1044 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1045 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1047 /* Update potential sum for this i atom from the interaction with this j atom. */
1048 velec = _mm_andnot_ps(dummy_mask,velec);
1049 velecsum = _mm_add_ps(velecsum,velec);
1053 fscal = _mm_andnot_ps(dummy_mask,fscal);
1055 /* Calculate temporary vectorial force */
1056 tx = _mm_mul_ps(fscal,dx21);
1057 ty = _mm_mul_ps(fscal,dy21);
1058 tz = _mm_mul_ps(fscal,dz21);
1060 /* Update vectorial force */
1061 fix2 = _mm_add_ps(fix2,tx);
1062 fiy2 = _mm_add_ps(fiy2,ty);
1063 fiz2 = _mm_add_ps(fiz2,tz);
1065 fjx1 = _mm_add_ps(fjx1,tx);
1066 fjy1 = _mm_add_ps(fjy1,ty);
1067 fjz1 = _mm_add_ps(fjz1,tz);
1069 /**************************
1070 * CALCULATE INTERACTIONS *
1071 **************************/
1073 r22 = _mm_mul_ps(rsq22,rinv22);
1074 r22 = _mm_andnot_ps(dummy_mask,r22);
1076 /* Calculate table index by multiplying r with table scale and truncate to integer */
1077 rt = _mm_mul_ps(r22,vftabscale);
1078 vfitab = _mm_cvttps_epi32(rt);
1079 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1080 vfitab = _mm_slli_epi32(vfitab,2);
1082 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1083 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1084 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1085 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1086 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1087 _MM_TRANSPOSE4_PS(Y,F,G,H);
1088 Heps = _mm_mul_ps(vfeps,H);
1089 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1090 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1091 velec = _mm_mul_ps(qq22,VV);
1092 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1093 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1095 /* Update potential sum for this i atom from the interaction with this j atom. */
1096 velec = _mm_andnot_ps(dummy_mask,velec);
1097 velecsum = _mm_add_ps(velecsum,velec);
1101 fscal = _mm_andnot_ps(dummy_mask,fscal);
1103 /* Calculate temporary vectorial force */
1104 tx = _mm_mul_ps(fscal,dx22);
1105 ty = _mm_mul_ps(fscal,dy22);
1106 tz = _mm_mul_ps(fscal,dz22);
1108 /* Update vectorial force */
1109 fix2 = _mm_add_ps(fix2,tx);
1110 fiy2 = _mm_add_ps(fiy2,ty);
1111 fiz2 = _mm_add_ps(fiz2,tz);
1113 fjx2 = _mm_add_ps(fjx2,tx);
1114 fjy2 = _mm_add_ps(fjy2,ty);
1115 fjz2 = _mm_add_ps(fjz2,tz);
1117 /**************************
1118 * CALCULATE INTERACTIONS *
1119 **************************/
1121 r23 = _mm_mul_ps(rsq23,rinv23);
1122 r23 = _mm_andnot_ps(dummy_mask,r23);
1124 /* Calculate table index by multiplying r with table scale and truncate to integer */
1125 rt = _mm_mul_ps(r23,vftabscale);
1126 vfitab = _mm_cvttps_epi32(rt);
1127 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1128 vfitab = _mm_slli_epi32(vfitab,2);
1130 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1131 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1132 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1133 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1134 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1135 _MM_TRANSPOSE4_PS(Y,F,G,H);
1136 Heps = _mm_mul_ps(vfeps,H);
1137 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1138 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1139 velec = _mm_mul_ps(qq23,VV);
1140 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1141 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1143 /* Update potential sum for this i atom from the interaction with this j atom. */
1144 velec = _mm_andnot_ps(dummy_mask,velec);
1145 velecsum = _mm_add_ps(velecsum,velec);
1149 fscal = _mm_andnot_ps(dummy_mask,fscal);
1151 /* Calculate temporary vectorial force */
1152 tx = _mm_mul_ps(fscal,dx23);
1153 ty = _mm_mul_ps(fscal,dy23);
1154 tz = _mm_mul_ps(fscal,dz23);
1156 /* Update vectorial force */
1157 fix2 = _mm_add_ps(fix2,tx);
1158 fiy2 = _mm_add_ps(fiy2,ty);
1159 fiz2 = _mm_add_ps(fiz2,tz);
1161 fjx3 = _mm_add_ps(fjx3,tx);
1162 fjy3 = _mm_add_ps(fjy3,ty);
1163 fjz3 = _mm_add_ps(fjz3,tz);
1165 /**************************
1166 * CALCULATE INTERACTIONS *
1167 **************************/
1169 r31 = _mm_mul_ps(rsq31,rinv31);
1170 r31 = _mm_andnot_ps(dummy_mask,r31);
1172 /* Calculate table index by multiplying r with table scale and truncate to integer */
1173 rt = _mm_mul_ps(r31,vftabscale);
1174 vfitab = _mm_cvttps_epi32(rt);
1175 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1176 vfitab = _mm_slli_epi32(vfitab,2);
1178 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1179 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1180 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1181 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1182 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1183 _MM_TRANSPOSE4_PS(Y,F,G,H);
1184 Heps = _mm_mul_ps(vfeps,H);
1185 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1186 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1187 velec = _mm_mul_ps(qq31,VV);
1188 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1189 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1191 /* Update potential sum for this i atom from the interaction with this j atom. */
1192 velec = _mm_andnot_ps(dummy_mask,velec);
1193 velecsum = _mm_add_ps(velecsum,velec);
1197 fscal = _mm_andnot_ps(dummy_mask,fscal);
1199 /* Calculate temporary vectorial force */
1200 tx = _mm_mul_ps(fscal,dx31);
1201 ty = _mm_mul_ps(fscal,dy31);
1202 tz = _mm_mul_ps(fscal,dz31);
1204 /* Update vectorial force */
1205 fix3 = _mm_add_ps(fix3,tx);
1206 fiy3 = _mm_add_ps(fiy3,ty);
1207 fiz3 = _mm_add_ps(fiz3,tz);
1209 fjx1 = _mm_add_ps(fjx1,tx);
1210 fjy1 = _mm_add_ps(fjy1,ty);
1211 fjz1 = _mm_add_ps(fjz1,tz);
1213 /**************************
1214 * CALCULATE INTERACTIONS *
1215 **************************/
1217 r32 = _mm_mul_ps(rsq32,rinv32);
1218 r32 = _mm_andnot_ps(dummy_mask,r32);
1220 /* Calculate table index by multiplying r with table scale and truncate to integer */
1221 rt = _mm_mul_ps(r32,vftabscale);
1222 vfitab = _mm_cvttps_epi32(rt);
1223 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1224 vfitab = _mm_slli_epi32(vfitab,2);
1226 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1227 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1228 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1229 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1230 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1231 _MM_TRANSPOSE4_PS(Y,F,G,H);
1232 Heps = _mm_mul_ps(vfeps,H);
1233 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1234 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1235 velec = _mm_mul_ps(qq32,VV);
1236 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1237 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1239 /* Update potential sum for this i atom from the interaction with this j atom. */
1240 velec = _mm_andnot_ps(dummy_mask,velec);
1241 velecsum = _mm_add_ps(velecsum,velec);
1245 fscal = _mm_andnot_ps(dummy_mask,fscal);
1247 /* Calculate temporary vectorial force */
1248 tx = _mm_mul_ps(fscal,dx32);
1249 ty = _mm_mul_ps(fscal,dy32);
1250 tz = _mm_mul_ps(fscal,dz32);
1252 /* Update vectorial force */
1253 fix3 = _mm_add_ps(fix3,tx);
1254 fiy3 = _mm_add_ps(fiy3,ty);
1255 fiz3 = _mm_add_ps(fiz3,tz);
1257 fjx2 = _mm_add_ps(fjx2,tx);
1258 fjy2 = _mm_add_ps(fjy2,ty);
1259 fjz2 = _mm_add_ps(fjz2,tz);
1261 /**************************
1262 * CALCULATE INTERACTIONS *
1263 **************************/
1265 r33 = _mm_mul_ps(rsq33,rinv33);
1266 r33 = _mm_andnot_ps(dummy_mask,r33);
1268 /* Calculate table index by multiplying r with table scale and truncate to integer */
1269 rt = _mm_mul_ps(r33,vftabscale);
1270 vfitab = _mm_cvttps_epi32(rt);
1271 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1272 vfitab = _mm_slli_epi32(vfitab,2);
1274 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1275 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1276 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1277 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1278 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1279 _MM_TRANSPOSE4_PS(Y,F,G,H);
1280 Heps = _mm_mul_ps(vfeps,H);
1281 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1282 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1283 velec = _mm_mul_ps(qq33,VV);
1284 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1285 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1287 /* Update potential sum for this i atom from the interaction with this j atom. */
1288 velec = _mm_andnot_ps(dummy_mask,velec);
1289 velecsum = _mm_add_ps(velecsum,velec);
1293 fscal = _mm_andnot_ps(dummy_mask,fscal);
1295 /* Calculate temporary vectorial force */
1296 tx = _mm_mul_ps(fscal,dx33);
1297 ty = _mm_mul_ps(fscal,dy33);
1298 tz = _mm_mul_ps(fscal,dz33);
1300 /* Update vectorial force */
1301 fix3 = _mm_add_ps(fix3,tx);
1302 fiy3 = _mm_add_ps(fiy3,ty);
1303 fiz3 = _mm_add_ps(fiz3,tz);
1305 fjx3 = _mm_add_ps(fjx3,tx);
1306 fjy3 = _mm_add_ps(fjy3,ty);
1307 fjz3 = _mm_add_ps(fjz3,tz);
1309 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1310 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1311 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1312 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1314 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1315 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1316 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1318 /* Inner loop uses 431 flops */
1321 /* End of innermost loop */
1323 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1324 f+i_coord_offset,fshift+i_shift_offset);
1327 /* Update potential energies */
1328 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1329 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1331 /* Increment number of inner iterations */
1332 inneriter += j_index_end - j_index_start;
1334 /* Outer loop uses 26 flops */
1337 /* Increment number of outer iterations */
1340 /* Update outer/inner flops */
1342 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*431);
1345 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_sse4_1_single
1346 * Electrostatics interaction: CubicSplineTable
1347 * VdW interaction: LennardJones
1348 * Geometry: Water4-Water4
1349 * Calculate force/pot: Force
1352 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_sse4_1_single
1353 (t_nblist * gmx_restrict nlist,
1354 rvec * gmx_restrict xx,
1355 rvec * gmx_restrict ff,
1356 t_forcerec * gmx_restrict fr,
1357 t_mdatoms * gmx_restrict mdatoms,
1358 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1359 t_nrnb * gmx_restrict nrnb)
1361 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1362 * just 0 for non-waters.
1363 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1364 * jnr indices corresponding to data put in the four positions in the SIMD register.
1366 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1367 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1368 int jnrA,jnrB,jnrC,jnrD;
1369 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1370 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1371 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1372 real rcutoff_scalar;
1373 real *shiftvec,*fshift,*x,*f;
1374 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1375 real scratch[4*DIM];
1376 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1378 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1380 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1382 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1384 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1385 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1386 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1387 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1388 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1389 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1390 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1391 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1392 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1393 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1394 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1395 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1396 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1397 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1398 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1399 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1400 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1401 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1402 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1403 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1406 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1409 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1410 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1412 __m128i ifour = _mm_set1_epi32(4);
1413 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1415 __m128 dummy_mask,cutoff_mask;
1416 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1417 __m128 one = _mm_set1_ps(1.0);
1418 __m128 two = _mm_set1_ps(2.0);
1424 jindex = nlist->jindex;
1426 shiftidx = nlist->shift;
1428 shiftvec = fr->shift_vec[0];
1429 fshift = fr->fshift[0];
1430 facel = _mm_set1_ps(fr->epsfac);
1431 charge = mdatoms->chargeA;
1432 nvdwtype = fr->ntype;
1433 vdwparam = fr->nbfp;
1434 vdwtype = mdatoms->typeA;
1436 vftab = kernel_data->table_elec->data;
1437 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
1439 /* Setup water-specific parameters */
1440 inr = nlist->iinr[0];
1441 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1442 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1443 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1444 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1446 jq1 = _mm_set1_ps(charge[inr+1]);
1447 jq2 = _mm_set1_ps(charge[inr+2]);
1448 jq3 = _mm_set1_ps(charge[inr+3]);
1449 vdwjidx0A = 2*vdwtype[inr+0];
1450 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1451 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1452 qq11 = _mm_mul_ps(iq1,jq1);
1453 qq12 = _mm_mul_ps(iq1,jq2);
1454 qq13 = _mm_mul_ps(iq1,jq3);
1455 qq21 = _mm_mul_ps(iq2,jq1);
1456 qq22 = _mm_mul_ps(iq2,jq2);
1457 qq23 = _mm_mul_ps(iq2,jq3);
1458 qq31 = _mm_mul_ps(iq3,jq1);
1459 qq32 = _mm_mul_ps(iq3,jq2);
1460 qq33 = _mm_mul_ps(iq3,jq3);
1462 /* Avoid stupid compiler warnings */
1463 jnrA = jnrB = jnrC = jnrD = 0;
1464 j_coord_offsetA = 0;
1465 j_coord_offsetB = 0;
1466 j_coord_offsetC = 0;
1467 j_coord_offsetD = 0;
1472 for(iidx=0;iidx<4*DIM;iidx++)
1474 scratch[iidx] = 0.0;
1477 /* Start outer loop over neighborlists */
1478 for(iidx=0; iidx<nri; iidx++)
1480 /* Load shift vector for this list */
1481 i_shift_offset = DIM*shiftidx[iidx];
1483 /* Load limits for loop over neighbors */
1484 j_index_start = jindex[iidx];
1485 j_index_end = jindex[iidx+1];
1487 /* Get outer coordinate index */
1489 i_coord_offset = DIM*inr;
1491 /* Load i particle coords and add shift vector */
1492 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1493 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1495 fix0 = _mm_setzero_ps();
1496 fiy0 = _mm_setzero_ps();
1497 fiz0 = _mm_setzero_ps();
1498 fix1 = _mm_setzero_ps();
1499 fiy1 = _mm_setzero_ps();
1500 fiz1 = _mm_setzero_ps();
1501 fix2 = _mm_setzero_ps();
1502 fiy2 = _mm_setzero_ps();
1503 fiz2 = _mm_setzero_ps();
1504 fix3 = _mm_setzero_ps();
1505 fiy3 = _mm_setzero_ps();
1506 fiz3 = _mm_setzero_ps();
1508 /* Start inner kernel loop */
1509 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1512 /* Get j neighbor index, and coordinate index */
1514 jnrB = jjnr[jidx+1];
1515 jnrC = jjnr[jidx+2];
1516 jnrD = jjnr[jidx+3];
1517 j_coord_offsetA = DIM*jnrA;
1518 j_coord_offsetB = DIM*jnrB;
1519 j_coord_offsetC = DIM*jnrC;
1520 j_coord_offsetD = DIM*jnrD;
1522 /* load j atom coordinates */
1523 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1524 x+j_coord_offsetC,x+j_coord_offsetD,
1525 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1526 &jy2,&jz2,&jx3,&jy3,&jz3);
1528 /* Calculate displacement vector */
1529 dx00 = _mm_sub_ps(ix0,jx0);
1530 dy00 = _mm_sub_ps(iy0,jy0);
1531 dz00 = _mm_sub_ps(iz0,jz0);
1532 dx11 = _mm_sub_ps(ix1,jx1);
1533 dy11 = _mm_sub_ps(iy1,jy1);
1534 dz11 = _mm_sub_ps(iz1,jz1);
1535 dx12 = _mm_sub_ps(ix1,jx2);
1536 dy12 = _mm_sub_ps(iy1,jy2);
1537 dz12 = _mm_sub_ps(iz1,jz2);
1538 dx13 = _mm_sub_ps(ix1,jx3);
1539 dy13 = _mm_sub_ps(iy1,jy3);
1540 dz13 = _mm_sub_ps(iz1,jz3);
1541 dx21 = _mm_sub_ps(ix2,jx1);
1542 dy21 = _mm_sub_ps(iy2,jy1);
1543 dz21 = _mm_sub_ps(iz2,jz1);
1544 dx22 = _mm_sub_ps(ix2,jx2);
1545 dy22 = _mm_sub_ps(iy2,jy2);
1546 dz22 = _mm_sub_ps(iz2,jz2);
1547 dx23 = _mm_sub_ps(ix2,jx3);
1548 dy23 = _mm_sub_ps(iy2,jy3);
1549 dz23 = _mm_sub_ps(iz2,jz3);
1550 dx31 = _mm_sub_ps(ix3,jx1);
1551 dy31 = _mm_sub_ps(iy3,jy1);
1552 dz31 = _mm_sub_ps(iz3,jz1);
1553 dx32 = _mm_sub_ps(ix3,jx2);
1554 dy32 = _mm_sub_ps(iy3,jy2);
1555 dz32 = _mm_sub_ps(iz3,jz2);
1556 dx33 = _mm_sub_ps(ix3,jx3);
1557 dy33 = _mm_sub_ps(iy3,jy3);
1558 dz33 = _mm_sub_ps(iz3,jz3);
1560 /* Calculate squared distance and things based on it */
1561 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1562 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1563 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1564 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1565 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1566 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1567 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1568 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1569 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1570 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1572 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1573 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1574 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1575 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1576 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1577 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1578 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1579 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1580 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1582 rinvsq00 = gmx_mm_inv_ps(rsq00);
1584 fjx0 = _mm_setzero_ps();
1585 fjy0 = _mm_setzero_ps();
1586 fjz0 = _mm_setzero_ps();
1587 fjx1 = _mm_setzero_ps();
1588 fjy1 = _mm_setzero_ps();
1589 fjz1 = _mm_setzero_ps();
1590 fjx2 = _mm_setzero_ps();
1591 fjy2 = _mm_setzero_ps();
1592 fjz2 = _mm_setzero_ps();
1593 fjx3 = _mm_setzero_ps();
1594 fjy3 = _mm_setzero_ps();
1595 fjz3 = _mm_setzero_ps();
1597 /**************************
1598 * CALCULATE INTERACTIONS *
1599 **************************/
1601 /* LENNARD-JONES DISPERSION/REPULSION */
1603 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1604 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1608 /* Calculate temporary vectorial force */
1609 tx = _mm_mul_ps(fscal,dx00);
1610 ty = _mm_mul_ps(fscal,dy00);
1611 tz = _mm_mul_ps(fscal,dz00);
1613 /* Update vectorial force */
1614 fix0 = _mm_add_ps(fix0,tx);
1615 fiy0 = _mm_add_ps(fiy0,ty);
1616 fiz0 = _mm_add_ps(fiz0,tz);
1618 fjx0 = _mm_add_ps(fjx0,tx);
1619 fjy0 = _mm_add_ps(fjy0,ty);
1620 fjz0 = _mm_add_ps(fjz0,tz);
1622 /**************************
1623 * CALCULATE INTERACTIONS *
1624 **************************/
1626 r11 = _mm_mul_ps(rsq11,rinv11);
1628 /* Calculate table index by multiplying r with table scale and truncate to integer */
1629 rt = _mm_mul_ps(r11,vftabscale);
1630 vfitab = _mm_cvttps_epi32(rt);
1631 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1632 vfitab = _mm_slli_epi32(vfitab,2);
1634 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1635 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1636 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1637 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1638 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1639 _MM_TRANSPOSE4_PS(Y,F,G,H);
1640 Heps = _mm_mul_ps(vfeps,H);
1641 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1642 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1643 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1647 /* Calculate temporary vectorial force */
1648 tx = _mm_mul_ps(fscal,dx11);
1649 ty = _mm_mul_ps(fscal,dy11);
1650 tz = _mm_mul_ps(fscal,dz11);
1652 /* Update vectorial force */
1653 fix1 = _mm_add_ps(fix1,tx);
1654 fiy1 = _mm_add_ps(fiy1,ty);
1655 fiz1 = _mm_add_ps(fiz1,tz);
1657 fjx1 = _mm_add_ps(fjx1,tx);
1658 fjy1 = _mm_add_ps(fjy1,ty);
1659 fjz1 = _mm_add_ps(fjz1,tz);
1661 /**************************
1662 * CALCULATE INTERACTIONS *
1663 **************************/
1665 r12 = _mm_mul_ps(rsq12,rinv12);
1667 /* Calculate table index by multiplying r with table scale and truncate to integer */
1668 rt = _mm_mul_ps(r12,vftabscale);
1669 vfitab = _mm_cvttps_epi32(rt);
1670 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1671 vfitab = _mm_slli_epi32(vfitab,2);
1673 /* CUBIC SPLINE TABLE ELECTROSTATICS */
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 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1686 /* Calculate temporary vectorial force */
1687 tx = _mm_mul_ps(fscal,dx12);
1688 ty = _mm_mul_ps(fscal,dy12);
1689 tz = _mm_mul_ps(fscal,dz12);
1691 /* Update vectorial force */
1692 fix1 = _mm_add_ps(fix1,tx);
1693 fiy1 = _mm_add_ps(fiy1,ty);
1694 fiz1 = _mm_add_ps(fiz1,tz);
1696 fjx2 = _mm_add_ps(fjx2,tx);
1697 fjy2 = _mm_add_ps(fjy2,ty);
1698 fjz2 = _mm_add_ps(fjz2,tz);
1700 /**************************
1701 * CALCULATE INTERACTIONS *
1702 **************************/
1704 r13 = _mm_mul_ps(rsq13,rinv13);
1706 /* Calculate table index by multiplying r with table scale and truncate to integer */
1707 rt = _mm_mul_ps(r13,vftabscale);
1708 vfitab = _mm_cvttps_epi32(rt);
1709 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1710 vfitab = _mm_slli_epi32(vfitab,2);
1712 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1713 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1714 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1715 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1716 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1717 _MM_TRANSPOSE4_PS(Y,F,G,H);
1718 Heps = _mm_mul_ps(vfeps,H);
1719 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1720 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1721 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1725 /* Calculate temporary vectorial force */
1726 tx = _mm_mul_ps(fscal,dx13);
1727 ty = _mm_mul_ps(fscal,dy13);
1728 tz = _mm_mul_ps(fscal,dz13);
1730 /* Update vectorial force */
1731 fix1 = _mm_add_ps(fix1,tx);
1732 fiy1 = _mm_add_ps(fiy1,ty);
1733 fiz1 = _mm_add_ps(fiz1,tz);
1735 fjx3 = _mm_add_ps(fjx3,tx);
1736 fjy3 = _mm_add_ps(fjy3,ty);
1737 fjz3 = _mm_add_ps(fjz3,tz);
1739 /**************************
1740 * CALCULATE INTERACTIONS *
1741 **************************/
1743 r21 = _mm_mul_ps(rsq21,rinv21);
1745 /* Calculate table index by multiplying r with table scale and truncate to integer */
1746 rt = _mm_mul_ps(r21,vftabscale);
1747 vfitab = _mm_cvttps_epi32(rt);
1748 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1749 vfitab = _mm_slli_epi32(vfitab,2);
1751 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1752 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1753 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1754 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1755 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1756 _MM_TRANSPOSE4_PS(Y,F,G,H);
1757 Heps = _mm_mul_ps(vfeps,H);
1758 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1759 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1760 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1764 /* Calculate temporary vectorial force */
1765 tx = _mm_mul_ps(fscal,dx21);
1766 ty = _mm_mul_ps(fscal,dy21);
1767 tz = _mm_mul_ps(fscal,dz21);
1769 /* Update vectorial force */
1770 fix2 = _mm_add_ps(fix2,tx);
1771 fiy2 = _mm_add_ps(fiy2,ty);
1772 fiz2 = _mm_add_ps(fiz2,tz);
1774 fjx1 = _mm_add_ps(fjx1,tx);
1775 fjy1 = _mm_add_ps(fjy1,ty);
1776 fjz1 = _mm_add_ps(fjz1,tz);
1778 /**************************
1779 * CALCULATE INTERACTIONS *
1780 **************************/
1782 r22 = _mm_mul_ps(rsq22,rinv22);
1784 /* Calculate table index by multiplying r with table scale and truncate to integer */
1785 rt = _mm_mul_ps(r22,vftabscale);
1786 vfitab = _mm_cvttps_epi32(rt);
1787 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1788 vfitab = _mm_slli_epi32(vfitab,2);
1790 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1791 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1792 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1793 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1794 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1795 _MM_TRANSPOSE4_PS(Y,F,G,H);
1796 Heps = _mm_mul_ps(vfeps,H);
1797 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1798 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1799 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1803 /* Calculate temporary vectorial force */
1804 tx = _mm_mul_ps(fscal,dx22);
1805 ty = _mm_mul_ps(fscal,dy22);
1806 tz = _mm_mul_ps(fscal,dz22);
1808 /* Update vectorial force */
1809 fix2 = _mm_add_ps(fix2,tx);
1810 fiy2 = _mm_add_ps(fiy2,ty);
1811 fiz2 = _mm_add_ps(fiz2,tz);
1813 fjx2 = _mm_add_ps(fjx2,tx);
1814 fjy2 = _mm_add_ps(fjy2,ty);
1815 fjz2 = _mm_add_ps(fjz2,tz);
1817 /**************************
1818 * CALCULATE INTERACTIONS *
1819 **************************/
1821 r23 = _mm_mul_ps(rsq23,rinv23);
1823 /* Calculate table index by multiplying r with table scale and truncate to integer */
1824 rt = _mm_mul_ps(r23,vftabscale);
1825 vfitab = _mm_cvttps_epi32(rt);
1826 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1827 vfitab = _mm_slli_epi32(vfitab,2);
1829 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1830 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1831 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1832 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1833 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1834 _MM_TRANSPOSE4_PS(Y,F,G,H);
1835 Heps = _mm_mul_ps(vfeps,H);
1836 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1837 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1838 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1842 /* Calculate temporary vectorial force */
1843 tx = _mm_mul_ps(fscal,dx23);
1844 ty = _mm_mul_ps(fscal,dy23);
1845 tz = _mm_mul_ps(fscal,dz23);
1847 /* Update vectorial force */
1848 fix2 = _mm_add_ps(fix2,tx);
1849 fiy2 = _mm_add_ps(fiy2,ty);
1850 fiz2 = _mm_add_ps(fiz2,tz);
1852 fjx3 = _mm_add_ps(fjx3,tx);
1853 fjy3 = _mm_add_ps(fjy3,ty);
1854 fjz3 = _mm_add_ps(fjz3,tz);
1856 /**************************
1857 * CALCULATE INTERACTIONS *
1858 **************************/
1860 r31 = _mm_mul_ps(rsq31,rinv31);
1862 /* Calculate table index by multiplying r with table scale and truncate to integer */
1863 rt = _mm_mul_ps(r31,vftabscale);
1864 vfitab = _mm_cvttps_epi32(rt);
1865 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1866 vfitab = _mm_slli_epi32(vfitab,2);
1868 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1869 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1870 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1871 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1872 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1873 _MM_TRANSPOSE4_PS(Y,F,G,H);
1874 Heps = _mm_mul_ps(vfeps,H);
1875 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1876 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1877 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1881 /* Calculate temporary vectorial force */
1882 tx = _mm_mul_ps(fscal,dx31);
1883 ty = _mm_mul_ps(fscal,dy31);
1884 tz = _mm_mul_ps(fscal,dz31);
1886 /* Update vectorial force */
1887 fix3 = _mm_add_ps(fix3,tx);
1888 fiy3 = _mm_add_ps(fiy3,ty);
1889 fiz3 = _mm_add_ps(fiz3,tz);
1891 fjx1 = _mm_add_ps(fjx1,tx);
1892 fjy1 = _mm_add_ps(fjy1,ty);
1893 fjz1 = _mm_add_ps(fjz1,tz);
1895 /**************************
1896 * CALCULATE INTERACTIONS *
1897 **************************/
1899 r32 = _mm_mul_ps(rsq32,rinv32);
1901 /* Calculate table index by multiplying r with table scale and truncate to integer */
1902 rt = _mm_mul_ps(r32,vftabscale);
1903 vfitab = _mm_cvttps_epi32(rt);
1904 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1905 vfitab = _mm_slli_epi32(vfitab,2);
1907 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1908 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1909 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1910 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1911 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1912 _MM_TRANSPOSE4_PS(Y,F,G,H);
1913 Heps = _mm_mul_ps(vfeps,H);
1914 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1915 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1916 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1920 /* Calculate temporary vectorial force */
1921 tx = _mm_mul_ps(fscal,dx32);
1922 ty = _mm_mul_ps(fscal,dy32);
1923 tz = _mm_mul_ps(fscal,dz32);
1925 /* Update vectorial force */
1926 fix3 = _mm_add_ps(fix3,tx);
1927 fiy3 = _mm_add_ps(fiy3,ty);
1928 fiz3 = _mm_add_ps(fiz3,tz);
1930 fjx2 = _mm_add_ps(fjx2,tx);
1931 fjy2 = _mm_add_ps(fjy2,ty);
1932 fjz2 = _mm_add_ps(fjz2,tz);
1934 /**************************
1935 * CALCULATE INTERACTIONS *
1936 **************************/
1938 r33 = _mm_mul_ps(rsq33,rinv33);
1940 /* Calculate table index by multiplying r with table scale and truncate to integer */
1941 rt = _mm_mul_ps(r33,vftabscale);
1942 vfitab = _mm_cvttps_epi32(rt);
1943 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1944 vfitab = _mm_slli_epi32(vfitab,2);
1946 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1947 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1948 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1949 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1950 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1951 _MM_TRANSPOSE4_PS(Y,F,G,H);
1952 Heps = _mm_mul_ps(vfeps,H);
1953 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1954 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1955 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1959 /* Calculate temporary vectorial force */
1960 tx = _mm_mul_ps(fscal,dx33);
1961 ty = _mm_mul_ps(fscal,dy33);
1962 tz = _mm_mul_ps(fscal,dz33);
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 fjx3 = _mm_add_ps(fjx3,tx);
1970 fjy3 = _mm_add_ps(fjy3,ty);
1971 fjz3 = _mm_add_ps(fjz3,tz);
1973 fjptrA = f+j_coord_offsetA;
1974 fjptrB = f+j_coord_offsetB;
1975 fjptrC = f+j_coord_offsetC;
1976 fjptrD = f+j_coord_offsetD;
1978 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1979 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1980 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1982 /* Inner loop uses 381 flops */
1985 if(jidx<j_index_end)
1988 /* Get j neighbor index, and coordinate index */
1989 jnrlistA = jjnr[jidx];
1990 jnrlistB = jjnr[jidx+1];
1991 jnrlistC = jjnr[jidx+2];
1992 jnrlistD = jjnr[jidx+3];
1993 /* Sign of each element will be negative for non-real atoms.
1994 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1995 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1997 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1998 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1999 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2000 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2001 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2002 j_coord_offsetA = DIM*jnrA;
2003 j_coord_offsetB = DIM*jnrB;
2004 j_coord_offsetC = DIM*jnrC;
2005 j_coord_offsetD = DIM*jnrD;
2007 /* load j atom coordinates */
2008 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2009 x+j_coord_offsetC,x+j_coord_offsetD,
2010 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2011 &jy2,&jz2,&jx3,&jy3,&jz3);
2013 /* Calculate displacement vector */
2014 dx00 = _mm_sub_ps(ix0,jx0);
2015 dy00 = _mm_sub_ps(iy0,jy0);
2016 dz00 = _mm_sub_ps(iz0,jz0);
2017 dx11 = _mm_sub_ps(ix1,jx1);
2018 dy11 = _mm_sub_ps(iy1,jy1);
2019 dz11 = _mm_sub_ps(iz1,jz1);
2020 dx12 = _mm_sub_ps(ix1,jx2);
2021 dy12 = _mm_sub_ps(iy1,jy2);
2022 dz12 = _mm_sub_ps(iz1,jz2);
2023 dx13 = _mm_sub_ps(ix1,jx3);
2024 dy13 = _mm_sub_ps(iy1,jy3);
2025 dz13 = _mm_sub_ps(iz1,jz3);
2026 dx21 = _mm_sub_ps(ix2,jx1);
2027 dy21 = _mm_sub_ps(iy2,jy1);
2028 dz21 = _mm_sub_ps(iz2,jz1);
2029 dx22 = _mm_sub_ps(ix2,jx2);
2030 dy22 = _mm_sub_ps(iy2,jy2);
2031 dz22 = _mm_sub_ps(iz2,jz2);
2032 dx23 = _mm_sub_ps(ix2,jx3);
2033 dy23 = _mm_sub_ps(iy2,jy3);
2034 dz23 = _mm_sub_ps(iz2,jz3);
2035 dx31 = _mm_sub_ps(ix3,jx1);
2036 dy31 = _mm_sub_ps(iy3,jy1);
2037 dz31 = _mm_sub_ps(iz3,jz1);
2038 dx32 = _mm_sub_ps(ix3,jx2);
2039 dy32 = _mm_sub_ps(iy3,jy2);
2040 dz32 = _mm_sub_ps(iz3,jz2);
2041 dx33 = _mm_sub_ps(ix3,jx3);
2042 dy33 = _mm_sub_ps(iy3,jy3);
2043 dz33 = _mm_sub_ps(iz3,jz3);
2045 /* Calculate squared distance and things based on it */
2046 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2047 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2048 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2049 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2050 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2051 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2052 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2053 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2054 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2055 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2057 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2058 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2059 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2060 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2061 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2062 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2063 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2064 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2065 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2067 rinvsq00 = gmx_mm_inv_ps(rsq00);
2069 fjx0 = _mm_setzero_ps();
2070 fjy0 = _mm_setzero_ps();
2071 fjz0 = _mm_setzero_ps();
2072 fjx1 = _mm_setzero_ps();
2073 fjy1 = _mm_setzero_ps();
2074 fjz1 = _mm_setzero_ps();
2075 fjx2 = _mm_setzero_ps();
2076 fjy2 = _mm_setzero_ps();
2077 fjz2 = _mm_setzero_ps();
2078 fjx3 = _mm_setzero_ps();
2079 fjy3 = _mm_setzero_ps();
2080 fjz3 = _mm_setzero_ps();
2082 /**************************
2083 * CALCULATE INTERACTIONS *
2084 **************************/
2086 /* LENNARD-JONES DISPERSION/REPULSION */
2088 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2089 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
2093 fscal = _mm_andnot_ps(dummy_mask,fscal);
2095 /* Calculate temporary vectorial force */
2096 tx = _mm_mul_ps(fscal,dx00);
2097 ty = _mm_mul_ps(fscal,dy00);
2098 tz = _mm_mul_ps(fscal,dz00);
2100 /* Update vectorial force */
2101 fix0 = _mm_add_ps(fix0,tx);
2102 fiy0 = _mm_add_ps(fiy0,ty);
2103 fiz0 = _mm_add_ps(fiz0,tz);
2105 fjx0 = _mm_add_ps(fjx0,tx);
2106 fjy0 = _mm_add_ps(fjy0,ty);
2107 fjz0 = _mm_add_ps(fjz0,tz);
2109 /**************************
2110 * CALCULATE INTERACTIONS *
2111 **************************/
2113 r11 = _mm_mul_ps(rsq11,rinv11);
2114 r11 = _mm_andnot_ps(dummy_mask,r11);
2116 /* Calculate table index by multiplying r with table scale and truncate to integer */
2117 rt = _mm_mul_ps(r11,vftabscale);
2118 vfitab = _mm_cvttps_epi32(rt);
2119 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2120 vfitab = _mm_slli_epi32(vfitab,2);
2122 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2123 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2124 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2125 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2126 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2127 _MM_TRANSPOSE4_PS(Y,F,G,H);
2128 Heps = _mm_mul_ps(vfeps,H);
2129 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2130 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2131 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2135 fscal = _mm_andnot_ps(dummy_mask,fscal);
2137 /* Calculate temporary vectorial force */
2138 tx = _mm_mul_ps(fscal,dx11);
2139 ty = _mm_mul_ps(fscal,dy11);
2140 tz = _mm_mul_ps(fscal,dz11);
2142 /* Update vectorial force */
2143 fix1 = _mm_add_ps(fix1,tx);
2144 fiy1 = _mm_add_ps(fiy1,ty);
2145 fiz1 = _mm_add_ps(fiz1,tz);
2147 fjx1 = _mm_add_ps(fjx1,tx);
2148 fjy1 = _mm_add_ps(fjy1,ty);
2149 fjz1 = _mm_add_ps(fjz1,tz);
2151 /**************************
2152 * CALCULATE INTERACTIONS *
2153 **************************/
2155 r12 = _mm_mul_ps(rsq12,rinv12);
2156 r12 = _mm_andnot_ps(dummy_mask,r12);
2158 /* Calculate table index by multiplying r with table scale and truncate to integer */
2159 rt = _mm_mul_ps(r12,vftabscale);
2160 vfitab = _mm_cvttps_epi32(rt);
2161 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2162 vfitab = _mm_slli_epi32(vfitab,2);
2164 /* CUBIC SPLINE TABLE ELECTROSTATICS */
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 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2177 fscal = _mm_andnot_ps(dummy_mask,fscal);
2179 /* Calculate temporary vectorial force */
2180 tx = _mm_mul_ps(fscal,dx12);
2181 ty = _mm_mul_ps(fscal,dy12);
2182 tz = _mm_mul_ps(fscal,dz12);
2184 /* Update vectorial force */
2185 fix1 = _mm_add_ps(fix1,tx);
2186 fiy1 = _mm_add_ps(fiy1,ty);
2187 fiz1 = _mm_add_ps(fiz1,tz);
2189 fjx2 = _mm_add_ps(fjx2,tx);
2190 fjy2 = _mm_add_ps(fjy2,ty);
2191 fjz2 = _mm_add_ps(fjz2,tz);
2193 /**************************
2194 * CALCULATE INTERACTIONS *
2195 **************************/
2197 r13 = _mm_mul_ps(rsq13,rinv13);
2198 r13 = _mm_andnot_ps(dummy_mask,r13);
2200 /* Calculate table index by multiplying r with table scale and truncate to integer */
2201 rt = _mm_mul_ps(r13,vftabscale);
2202 vfitab = _mm_cvttps_epi32(rt);
2203 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2204 vfitab = _mm_slli_epi32(vfitab,2);
2206 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2207 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2208 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2209 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2210 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2211 _MM_TRANSPOSE4_PS(Y,F,G,H);
2212 Heps = _mm_mul_ps(vfeps,H);
2213 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2214 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2215 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
2219 fscal = _mm_andnot_ps(dummy_mask,fscal);
2221 /* Calculate temporary vectorial force */
2222 tx = _mm_mul_ps(fscal,dx13);
2223 ty = _mm_mul_ps(fscal,dy13);
2224 tz = _mm_mul_ps(fscal,dz13);
2226 /* Update vectorial force */
2227 fix1 = _mm_add_ps(fix1,tx);
2228 fiy1 = _mm_add_ps(fiy1,ty);
2229 fiz1 = _mm_add_ps(fiz1,tz);
2231 fjx3 = _mm_add_ps(fjx3,tx);
2232 fjy3 = _mm_add_ps(fjy3,ty);
2233 fjz3 = _mm_add_ps(fjz3,tz);
2235 /**************************
2236 * CALCULATE INTERACTIONS *
2237 **************************/
2239 r21 = _mm_mul_ps(rsq21,rinv21);
2240 r21 = _mm_andnot_ps(dummy_mask,r21);
2242 /* Calculate table index by multiplying r with table scale and truncate to integer */
2243 rt = _mm_mul_ps(r21,vftabscale);
2244 vfitab = _mm_cvttps_epi32(rt);
2245 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2246 vfitab = _mm_slli_epi32(vfitab,2);
2248 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2249 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2250 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2251 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2252 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2253 _MM_TRANSPOSE4_PS(Y,F,G,H);
2254 Heps = _mm_mul_ps(vfeps,H);
2255 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2256 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2257 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2261 fscal = _mm_andnot_ps(dummy_mask,fscal);
2263 /* Calculate temporary vectorial force */
2264 tx = _mm_mul_ps(fscal,dx21);
2265 ty = _mm_mul_ps(fscal,dy21);
2266 tz = _mm_mul_ps(fscal,dz21);
2268 /* Update vectorial force */
2269 fix2 = _mm_add_ps(fix2,tx);
2270 fiy2 = _mm_add_ps(fiy2,ty);
2271 fiz2 = _mm_add_ps(fiz2,tz);
2273 fjx1 = _mm_add_ps(fjx1,tx);
2274 fjy1 = _mm_add_ps(fjy1,ty);
2275 fjz1 = _mm_add_ps(fjz1,tz);
2277 /**************************
2278 * CALCULATE INTERACTIONS *
2279 **************************/
2281 r22 = _mm_mul_ps(rsq22,rinv22);
2282 r22 = _mm_andnot_ps(dummy_mask,r22);
2284 /* Calculate table index by multiplying r with table scale and truncate to integer */
2285 rt = _mm_mul_ps(r22,vftabscale);
2286 vfitab = _mm_cvttps_epi32(rt);
2287 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2288 vfitab = _mm_slli_epi32(vfitab,2);
2290 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2291 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2292 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2293 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2294 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2295 _MM_TRANSPOSE4_PS(Y,F,G,H);
2296 Heps = _mm_mul_ps(vfeps,H);
2297 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2298 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2299 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2303 fscal = _mm_andnot_ps(dummy_mask,fscal);
2305 /* Calculate temporary vectorial force */
2306 tx = _mm_mul_ps(fscal,dx22);
2307 ty = _mm_mul_ps(fscal,dy22);
2308 tz = _mm_mul_ps(fscal,dz22);
2310 /* Update vectorial force */
2311 fix2 = _mm_add_ps(fix2,tx);
2312 fiy2 = _mm_add_ps(fiy2,ty);
2313 fiz2 = _mm_add_ps(fiz2,tz);
2315 fjx2 = _mm_add_ps(fjx2,tx);
2316 fjy2 = _mm_add_ps(fjy2,ty);
2317 fjz2 = _mm_add_ps(fjz2,tz);
2319 /**************************
2320 * CALCULATE INTERACTIONS *
2321 **************************/
2323 r23 = _mm_mul_ps(rsq23,rinv23);
2324 r23 = _mm_andnot_ps(dummy_mask,r23);
2326 /* Calculate table index by multiplying r with table scale and truncate to integer */
2327 rt = _mm_mul_ps(r23,vftabscale);
2328 vfitab = _mm_cvttps_epi32(rt);
2329 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2330 vfitab = _mm_slli_epi32(vfitab,2);
2332 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2333 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2334 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2335 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2336 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2337 _MM_TRANSPOSE4_PS(Y,F,G,H);
2338 Heps = _mm_mul_ps(vfeps,H);
2339 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2340 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2341 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
2345 fscal = _mm_andnot_ps(dummy_mask,fscal);
2347 /* Calculate temporary vectorial force */
2348 tx = _mm_mul_ps(fscal,dx23);
2349 ty = _mm_mul_ps(fscal,dy23);
2350 tz = _mm_mul_ps(fscal,dz23);
2352 /* Update vectorial force */
2353 fix2 = _mm_add_ps(fix2,tx);
2354 fiy2 = _mm_add_ps(fiy2,ty);
2355 fiz2 = _mm_add_ps(fiz2,tz);
2357 fjx3 = _mm_add_ps(fjx3,tx);
2358 fjy3 = _mm_add_ps(fjy3,ty);
2359 fjz3 = _mm_add_ps(fjz3,tz);
2361 /**************************
2362 * CALCULATE INTERACTIONS *
2363 **************************/
2365 r31 = _mm_mul_ps(rsq31,rinv31);
2366 r31 = _mm_andnot_ps(dummy_mask,r31);
2368 /* Calculate table index by multiplying r with table scale and truncate to integer */
2369 rt = _mm_mul_ps(r31,vftabscale);
2370 vfitab = _mm_cvttps_epi32(rt);
2371 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2372 vfitab = _mm_slli_epi32(vfitab,2);
2374 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2375 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2376 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2377 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2378 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2379 _MM_TRANSPOSE4_PS(Y,F,G,H);
2380 Heps = _mm_mul_ps(vfeps,H);
2381 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2382 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2383 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
2387 fscal = _mm_andnot_ps(dummy_mask,fscal);
2389 /* Calculate temporary vectorial force */
2390 tx = _mm_mul_ps(fscal,dx31);
2391 ty = _mm_mul_ps(fscal,dy31);
2392 tz = _mm_mul_ps(fscal,dz31);
2394 /* Update vectorial force */
2395 fix3 = _mm_add_ps(fix3,tx);
2396 fiy3 = _mm_add_ps(fiy3,ty);
2397 fiz3 = _mm_add_ps(fiz3,tz);
2399 fjx1 = _mm_add_ps(fjx1,tx);
2400 fjy1 = _mm_add_ps(fjy1,ty);
2401 fjz1 = _mm_add_ps(fjz1,tz);
2403 /**************************
2404 * CALCULATE INTERACTIONS *
2405 **************************/
2407 r32 = _mm_mul_ps(rsq32,rinv32);
2408 r32 = _mm_andnot_ps(dummy_mask,r32);
2410 /* Calculate table index by multiplying r with table scale and truncate to integer */
2411 rt = _mm_mul_ps(r32,vftabscale);
2412 vfitab = _mm_cvttps_epi32(rt);
2413 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2414 vfitab = _mm_slli_epi32(vfitab,2);
2416 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2417 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2418 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2419 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2420 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2421 _MM_TRANSPOSE4_PS(Y,F,G,H);
2422 Heps = _mm_mul_ps(vfeps,H);
2423 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2424 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2425 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2429 fscal = _mm_andnot_ps(dummy_mask,fscal);
2431 /* Calculate temporary vectorial force */
2432 tx = _mm_mul_ps(fscal,dx32);
2433 ty = _mm_mul_ps(fscal,dy32);
2434 tz = _mm_mul_ps(fscal,dz32);
2436 /* Update vectorial force */
2437 fix3 = _mm_add_ps(fix3,tx);
2438 fiy3 = _mm_add_ps(fiy3,ty);
2439 fiz3 = _mm_add_ps(fiz3,tz);
2441 fjx2 = _mm_add_ps(fjx2,tx);
2442 fjy2 = _mm_add_ps(fjy2,ty);
2443 fjz2 = _mm_add_ps(fjz2,tz);
2445 /**************************
2446 * CALCULATE INTERACTIONS *
2447 **************************/
2449 r33 = _mm_mul_ps(rsq33,rinv33);
2450 r33 = _mm_andnot_ps(dummy_mask,r33);
2452 /* Calculate table index by multiplying r with table scale and truncate to integer */
2453 rt = _mm_mul_ps(r33,vftabscale);
2454 vfitab = _mm_cvttps_epi32(rt);
2455 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2456 vfitab = _mm_slli_epi32(vfitab,2);
2458 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2459 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2460 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2461 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2462 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2463 _MM_TRANSPOSE4_PS(Y,F,G,H);
2464 Heps = _mm_mul_ps(vfeps,H);
2465 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2466 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2467 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2471 fscal = _mm_andnot_ps(dummy_mask,fscal);
2473 /* Calculate temporary vectorial force */
2474 tx = _mm_mul_ps(fscal,dx33);
2475 ty = _mm_mul_ps(fscal,dy33);
2476 tz = _mm_mul_ps(fscal,dz33);
2478 /* Update vectorial force */
2479 fix3 = _mm_add_ps(fix3,tx);
2480 fiy3 = _mm_add_ps(fiy3,ty);
2481 fiz3 = _mm_add_ps(fiz3,tz);
2483 fjx3 = _mm_add_ps(fjx3,tx);
2484 fjy3 = _mm_add_ps(fjy3,ty);
2485 fjz3 = _mm_add_ps(fjz3,tz);
2487 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2488 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2489 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2490 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2492 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2493 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2494 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2496 /* Inner loop uses 390 flops */
2499 /* End of innermost loop */
2501 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2502 f+i_coord_offset,fshift+i_shift_offset);
2504 /* Increment number of inner iterations */
2505 inneriter += j_index_end - j_index_start;
2507 /* Outer loop uses 24 flops */
2510 /* Increment number of outer iterations */
2513 /* Update outer/inner flops */
2515 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*390);