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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_sse2_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_sse2_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
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 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
99 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
100 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
101 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
102 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
103 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
104 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
105 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
113 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
115 __m128i ifour = _mm_set1_epi32(4);
116 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
118 __m128 dummy_mask,cutoff_mask;
119 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
120 __m128 one = _mm_set1_ps(1.0);
121 __m128 two = _mm_set1_ps(2.0);
127 jindex = nlist->jindex;
129 shiftidx = nlist->shift;
131 shiftvec = fr->shift_vec[0];
132 fshift = fr->fshift[0];
133 facel = _mm_set1_ps(fr->epsfac);
134 charge = mdatoms->chargeA;
135 nvdwtype = fr->ntype;
137 vdwtype = mdatoms->typeA;
139 vftab = kernel_data->table_elec->data;
140 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
142 /* Setup water-specific parameters */
143 inr = nlist->iinr[0];
144 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
145 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
146 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
147 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149 jq0 = _mm_set1_ps(charge[inr+0]);
150 jq1 = _mm_set1_ps(charge[inr+1]);
151 jq2 = _mm_set1_ps(charge[inr+2]);
152 vdwjidx0A = 2*vdwtype[inr+0];
153 qq00 = _mm_mul_ps(iq0,jq0);
154 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
155 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
156 qq01 = _mm_mul_ps(iq0,jq1);
157 qq02 = _mm_mul_ps(iq0,jq2);
158 qq10 = _mm_mul_ps(iq1,jq0);
159 qq11 = _mm_mul_ps(iq1,jq1);
160 qq12 = _mm_mul_ps(iq1,jq2);
161 qq20 = _mm_mul_ps(iq2,jq0);
162 qq21 = _mm_mul_ps(iq2,jq1);
163 qq22 = _mm_mul_ps(iq2,jq2);
165 /* Avoid stupid compiler warnings */
166 jnrA = jnrB = jnrC = jnrD = 0;
175 for(iidx=0;iidx<4*DIM;iidx++)
180 /* Start outer loop over neighborlists */
181 for(iidx=0; iidx<nri; iidx++)
183 /* Load shift vector for this list */
184 i_shift_offset = DIM*shiftidx[iidx];
186 /* Load limits for loop over neighbors */
187 j_index_start = jindex[iidx];
188 j_index_end = jindex[iidx+1];
190 /* Get outer coordinate index */
192 i_coord_offset = DIM*inr;
194 /* Load i particle coords and add shift vector */
195 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
196 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
198 fix0 = _mm_setzero_ps();
199 fiy0 = _mm_setzero_ps();
200 fiz0 = _mm_setzero_ps();
201 fix1 = _mm_setzero_ps();
202 fiy1 = _mm_setzero_ps();
203 fiz1 = _mm_setzero_ps();
204 fix2 = _mm_setzero_ps();
205 fiy2 = _mm_setzero_ps();
206 fiz2 = _mm_setzero_ps();
208 /* Reset potential sums */
209 velecsum = _mm_setzero_ps();
210 vvdwsum = _mm_setzero_ps();
212 /* Start inner kernel loop */
213 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
216 /* Get j neighbor index, and coordinate index */
221 j_coord_offsetA = DIM*jnrA;
222 j_coord_offsetB = DIM*jnrB;
223 j_coord_offsetC = DIM*jnrC;
224 j_coord_offsetD = DIM*jnrD;
226 /* load j atom coordinates */
227 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
228 x+j_coord_offsetC,x+j_coord_offsetD,
229 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
231 /* Calculate displacement vector */
232 dx00 = _mm_sub_ps(ix0,jx0);
233 dy00 = _mm_sub_ps(iy0,jy0);
234 dz00 = _mm_sub_ps(iz0,jz0);
235 dx01 = _mm_sub_ps(ix0,jx1);
236 dy01 = _mm_sub_ps(iy0,jy1);
237 dz01 = _mm_sub_ps(iz0,jz1);
238 dx02 = _mm_sub_ps(ix0,jx2);
239 dy02 = _mm_sub_ps(iy0,jy2);
240 dz02 = _mm_sub_ps(iz0,jz2);
241 dx10 = _mm_sub_ps(ix1,jx0);
242 dy10 = _mm_sub_ps(iy1,jy0);
243 dz10 = _mm_sub_ps(iz1,jz0);
244 dx11 = _mm_sub_ps(ix1,jx1);
245 dy11 = _mm_sub_ps(iy1,jy1);
246 dz11 = _mm_sub_ps(iz1,jz1);
247 dx12 = _mm_sub_ps(ix1,jx2);
248 dy12 = _mm_sub_ps(iy1,jy2);
249 dz12 = _mm_sub_ps(iz1,jz2);
250 dx20 = _mm_sub_ps(ix2,jx0);
251 dy20 = _mm_sub_ps(iy2,jy0);
252 dz20 = _mm_sub_ps(iz2,jz0);
253 dx21 = _mm_sub_ps(ix2,jx1);
254 dy21 = _mm_sub_ps(iy2,jy1);
255 dz21 = _mm_sub_ps(iz2,jz1);
256 dx22 = _mm_sub_ps(ix2,jx2);
257 dy22 = _mm_sub_ps(iy2,jy2);
258 dz22 = _mm_sub_ps(iz2,jz2);
260 /* Calculate squared distance and things based on it */
261 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
262 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
263 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
264 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
265 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
266 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
267 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
268 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
269 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
271 rinv00 = gmx_mm_invsqrt_ps(rsq00);
272 rinv01 = gmx_mm_invsqrt_ps(rsq01);
273 rinv02 = gmx_mm_invsqrt_ps(rsq02);
274 rinv10 = gmx_mm_invsqrt_ps(rsq10);
275 rinv11 = gmx_mm_invsqrt_ps(rsq11);
276 rinv12 = gmx_mm_invsqrt_ps(rsq12);
277 rinv20 = gmx_mm_invsqrt_ps(rsq20);
278 rinv21 = gmx_mm_invsqrt_ps(rsq21);
279 rinv22 = gmx_mm_invsqrt_ps(rsq22);
281 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
283 fjx0 = _mm_setzero_ps();
284 fjy0 = _mm_setzero_ps();
285 fjz0 = _mm_setzero_ps();
286 fjx1 = _mm_setzero_ps();
287 fjy1 = _mm_setzero_ps();
288 fjz1 = _mm_setzero_ps();
289 fjx2 = _mm_setzero_ps();
290 fjy2 = _mm_setzero_ps();
291 fjz2 = _mm_setzero_ps();
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
297 r00 = _mm_mul_ps(rsq00,rinv00);
299 /* Calculate table index by multiplying r with table scale and truncate to integer */
300 rt = _mm_mul_ps(r00,vftabscale);
301 vfitab = _mm_cvttps_epi32(rt);
302 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
303 vfitab = _mm_slli_epi32(vfitab,2);
305 /* CUBIC SPLINE TABLE ELECTROSTATICS */
306 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
307 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
308 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
309 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
310 _MM_TRANSPOSE4_PS(Y,F,G,H);
311 Heps = _mm_mul_ps(vfeps,H);
312 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
313 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
314 velec = _mm_mul_ps(qq00,VV);
315 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
316 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
318 /* LENNARD-JONES DISPERSION/REPULSION */
320 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
321 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
322 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
323 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
324 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
326 /* Update potential sum for this i atom from the interaction with this j atom. */
327 velecsum = _mm_add_ps(velecsum,velec);
328 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
330 fscal = _mm_add_ps(felec,fvdw);
332 /* Calculate temporary vectorial force */
333 tx = _mm_mul_ps(fscal,dx00);
334 ty = _mm_mul_ps(fscal,dy00);
335 tz = _mm_mul_ps(fscal,dz00);
337 /* Update vectorial force */
338 fix0 = _mm_add_ps(fix0,tx);
339 fiy0 = _mm_add_ps(fiy0,ty);
340 fiz0 = _mm_add_ps(fiz0,tz);
342 fjx0 = _mm_add_ps(fjx0,tx);
343 fjy0 = _mm_add_ps(fjy0,ty);
344 fjz0 = _mm_add_ps(fjz0,tz);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 r01 = _mm_mul_ps(rsq01,rinv01);
352 /* Calculate table index by multiplying r with table scale and truncate to integer */
353 rt = _mm_mul_ps(r01,vftabscale);
354 vfitab = _mm_cvttps_epi32(rt);
355 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
356 vfitab = _mm_slli_epi32(vfitab,2);
358 /* CUBIC SPLINE TABLE ELECTROSTATICS */
359 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
360 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
361 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
362 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
363 _MM_TRANSPOSE4_PS(Y,F,G,H);
364 Heps = _mm_mul_ps(vfeps,H);
365 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
366 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
367 velec = _mm_mul_ps(qq01,VV);
368 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
369 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velecsum = _mm_add_ps(velecsum,velec);
376 /* Calculate temporary vectorial force */
377 tx = _mm_mul_ps(fscal,dx01);
378 ty = _mm_mul_ps(fscal,dy01);
379 tz = _mm_mul_ps(fscal,dz01);
381 /* Update vectorial force */
382 fix0 = _mm_add_ps(fix0,tx);
383 fiy0 = _mm_add_ps(fiy0,ty);
384 fiz0 = _mm_add_ps(fiz0,tz);
386 fjx1 = _mm_add_ps(fjx1,tx);
387 fjy1 = _mm_add_ps(fjy1,ty);
388 fjz1 = _mm_add_ps(fjz1,tz);
390 /**************************
391 * CALCULATE INTERACTIONS *
392 **************************/
394 r02 = _mm_mul_ps(rsq02,rinv02);
396 /* Calculate table index by multiplying r with table scale and truncate to integer */
397 rt = _mm_mul_ps(r02,vftabscale);
398 vfitab = _mm_cvttps_epi32(rt);
399 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
400 vfitab = _mm_slli_epi32(vfitab,2);
402 /* CUBIC SPLINE TABLE ELECTROSTATICS */
403 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
404 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
405 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
406 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
407 _MM_TRANSPOSE4_PS(Y,F,G,H);
408 Heps = _mm_mul_ps(vfeps,H);
409 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
410 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
411 velec = _mm_mul_ps(qq02,VV);
412 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
413 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
415 /* Update potential sum for this i atom from the interaction with this j atom. */
416 velecsum = _mm_add_ps(velecsum,velec);
420 /* Calculate temporary vectorial force */
421 tx = _mm_mul_ps(fscal,dx02);
422 ty = _mm_mul_ps(fscal,dy02);
423 tz = _mm_mul_ps(fscal,dz02);
425 /* Update vectorial force */
426 fix0 = _mm_add_ps(fix0,tx);
427 fiy0 = _mm_add_ps(fiy0,ty);
428 fiz0 = _mm_add_ps(fiz0,tz);
430 fjx2 = _mm_add_ps(fjx2,tx);
431 fjy2 = _mm_add_ps(fjy2,ty);
432 fjz2 = _mm_add_ps(fjz2,tz);
434 /**************************
435 * CALCULATE INTERACTIONS *
436 **************************/
438 r10 = _mm_mul_ps(rsq10,rinv10);
440 /* Calculate table index by multiplying r with table scale and truncate to integer */
441 rt = _mm_mul_ps(r10,vftabscale);
442 vfitab = _mm_cvttps_epi32(rt);
443 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
444 vfitab = _mm_slli_epi32(vfitab,2);
446 /* CUBIC SPLINE TABLE ELECTROSTATICS */
447 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
448 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
449 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
450 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
451 _MM_TRANSPOSE4_PS(Y,F,G,H);
452 Heps = _mm_mul_ps(vfeps,H);
453 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
454 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
455 velec = _mm_mul_ps(qq10,VV);
456 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
457 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
459 /* Update potential sum for this i atom from the interaction with this j atom. */
460 velecsum = _mm_add_ps(velecsum,velec);
464 /* Calculate temporary vectorial force */
465 tx = _mm_mul_ps(fscal,dx10);
466 ty = _mm_mul_ps(fscal,dy10);
467 tz = _mm_mul_ps(fscal,dz10);
469 /* Update vectorial force */
470 fix1 = _mm_add_ps(fix1,tx);
471 fiy1 = _mm_add_ps(fiy1,ty);
472 fiz1 = _mm_add_ps(fiz1,tz);
474 fjx0 = _mm_add_ps(fjx0,tx);
475 fjy0 = _mm_add_ps(fjy0,ty);
476 fjz0 = _mm_add_ps(fjz0,tz);
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 r11 = _mm_mul_ps(rsq11,rinv11);
484 /* Calculate table index by multiplying r with table scale and truncate to integer */
485 rt = _mm_mul_ps(r11,vftabscale);
486 vfitab = _mm_cvttps_epi32(rt);
487 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
488 vfitab = _mm_slli_epi32(vfitab,2);
490 /* CUBIC SPLINE TABLE ELECTROSTATICS */
491 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
492 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
493 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
494 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
495 _MM_TRANSPOSE4_PS(Y,F,G,H);
496 Heps = _mm_mul_ps(vfeps,H);
497 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
498 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
499 velec = _mm_mul_ps(qq11,VV);
500 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
501 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
503 /* Update potential sum for this i atom from the interaction with this j atom. */
504 velecsum = _mm_add_ps(velecsum,velec);
508 /* Calculate temporary vectorial force */
509 tx = _mm_mul_ps(fscal,dx11);
510 ty = _mm_mul_ps(fscal,dy11);
511 tz = _mm_mul_ps(fscal,dz11);
513 /* Update vectorial force */
514 fix1 = _mm_add_ps(fix1,tx);
515 fiy1 = _mm_add_ps(fiy1,ty);
516 fiz1 = _mm_add_ps(fiz1,tz);
518 fjx1 = _mm_add_ps(fjx1,tx);
519 fjy1 = _mm_add_ps(fjy1,ty);
520 fjz1 = _mm_add_ps(fjz1,tz);
522 /**************************
523 * CALCULATE INTERACTIONS *
524 **************************/
526 r12 = _mm_mul_ps(rsq12,rinv12);
528 /* Calculate table index by multiplying r with table scale and truncate to integer */
529 rt = _mm_mul_ps(r12,vftabscale);
530 vfitab = _mm_cvttps_epi32(rt);
531 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
532 vfitab = _mm_slli_epi32(vfitab,2);
534 /* CUBIC SPLINE TABLE ELECTROSTATICS */
535 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
536 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
537 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
538 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
539 _MM_TRANSPOSE4_PS(Y,F,G,H);
540 Heps = _mm_mul_ps(vfeps,H);
541 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
542 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
543 velec = _mm_mul_ps(qq12,VV);
544 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
545 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
547 /* Update potential sum for this i atom from the interaction with this j atom. */
548 velecsum = _mm_add_ps(velecsum,velec);
552 /* Calculate temporary vectorial force */
553 tx = _mm_mul_ps(fscal,dx12);
554 ty = _mm_mul_ps(fscal,dy12);
555 tz = _mm_mul_ps(fscal,dz12);
557 /* Update vectorial force */
558 fix1 = _mm_add_ps(fix1,tx);
559 fiy1 = _mm_add_ps(fiy1,ty);
560 fiz1 = _mm_add_ps(fiz1,tz);
562 fjx2 = _mm_add_ps(fjx2,tx);
563 fjy2 = _mm_add_ps(fjy2,ty);
564 fjz2 = _mm_add_ps(fjz2,tz);
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 r20 = _mm_mul_ps(rsq20,rinv20);
572 /* Calculate table index by multiplying r with table scale and truncate to integer */
573 rt = _mm_mul_ps(r20,vftabscale);
574 vfitab = _mm_cvttps_epi32(rt);
575 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
576 vfitab = _mm_slli_epi32(vfitab,2);
578 /* CUBIC SPLINE TABLE ELECTROSTATICS */
579 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
580 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
581 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
582 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
583 _MM_TRANSPOSE4_PS(Y,F,G,H);
584 Heps = _mm_mul_ps(vfeps,H);
585 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
586 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
587 velec = _mm_mul_ps(qq20,VV);
588 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
589 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
591 /* Update potential sum for this i atom from the interaction with this j atom. */
592 velecsum = _mm_add_ps(velecsum,velec);
596 /* Calculate temporary vectorial force */
597 tx = _mm_mul_ps(fscal,dx20);
598 ty = _mm_mul_ps(fscal,dy20);
599 tz = _mm_mul_ps(fscal,dz20);
601 /* Update vectorial force */
602 fix2 = _mm_add_ps(fix2,tx);
603 fiy2 = _mm_add_ps(fiy2,ty);
604 fiz2 = _mm_add_ps(fiz2,tz);
606 fjx0 = _mm_add_ps(fjx0,tx);
607 fjy0 = _mm_add_ps(fjy0,ty);
608 fjz0 = _mm_add_ps(fjz0,tz);
610 /**************************
611 * CALCULATE INTERACTIONS *
612 **************************/
614 r21 = _mm_mul_ps(rsq21,rinv21);
616 /* Calculate table index by multiplying r with table scale and truncate to integer */
617 rt = _mm_mul_ps(r21,vftabscale);
618 vfitab = _mm_cvttps_epi32(rt);
619 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
620 vfitab = _mm_slli_epi32(vfitab,2);
622 /* CUBIC SPLINE TABLE ELECTROSTATICS */
623 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
624 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
625 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
626 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
627 _MM_TRANSPOSE4_PS(Y,F,G,H);
628 Heps = _mm_mul_ps(vfeps,H);
629 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
630 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
631 velec = _mm_mul_ps(qq21,VV);
632 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
633 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
635 /* Update potential sum for this i atom from the interaction with this j atom. */
636 velecsum = _mm_add_ps(velecsum,velec);
640 /* Calculate temporary vectorial force */
641 tx = _mm_mul_ps(fscal,dx21);
642 ty = _mm_mul_ps(fscal,dy21);
643 tz = _mm_mul_ps(fscal,dz21);
645 /* Update vectorial force */
646 fix2 = _mm_add_ps(fix2,tx);
647 fiy2 = _mm_add_ps(fiy2,ty);
648 fiz2 = _mm_add_ps(fiz2,tz);
650 fjx1 = _mm_add_ps(fjx1,tx);
651 fjy1 = _mm_add_ps(fjy1,ty);
652 fjz1 = _mm_add_ps(fjz1,tz);
654 /**************************
655 * CALCULATE INTERACTIONS *
656 **************************/
658 r22 = _mm_mul_ps(rsq22,rinv22);
660 /* Calculate table index by multiplying r with table scale and truncate to integer */
661 rt = _mm_mul_ps(r22,vftabscale);
662 vfitab = _mm_cvttps_epi32(rt);
663 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
664 vfitab = _mm_slli_epi32(vfitab,2);
666 /* CUBIC SPLINE TABLE ELECTROSTATICS */
667 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
668 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
669 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
670 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
671 _MM_TRANSPOSE4_PS(Y,F,G,H);
672 Heps = _mm_mul_ps(vfeps,H);
673 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
674 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
675 velec = _mm_mul_ps(qq22,VV);
676 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
677 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
679 /* Update potential sum for this i atom from the interaction with this j atom. */
680 velecsum = _mm_add_ps(velecsum,velec);
684 /* Calculate temporary vectorial force */
685 tx = _mm_mul_ps(fscal,dx22);
686 ty = _mm_mul_ps(fscal,dy22);
687 tz = _mm_mul_ps(fscal,dz22);
689 /* Update vectorial force */
690 fix2 = _mm_add_ps(fix2,tx);
691 fiy2 = _mm_add_ps(fiy2,ty);
692 fiz2 = _mm_add_ps(fiz2,tz);
694 fjx2 = _mm_add_ps(fjx2,tx);
695 fjy2 = _mm_add_ps(fjy2,ty);
696 fjz2 = _mm_add_ps(fjz2,tz);
698 fjptrA = f+j_coord_offsetA;
699 fjptrB = f+j_coord_offsetB;
700 fjptrC = f+j_coord_offsetC;
701 fjptrD = f+j_coord_offsetD;
703 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
704 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
706 /* Inner loop uses 400 flops */
712 /* Get j neighbor index, and coordinate index */
713 jnrlistA = jjnr[jidx];
714 jnrlistB = jjnr[jidx+1];
715 jnrlistC = jjnr[jidx+2];
716 jnrlistD = jjnr[jidx+3];
717 /* Sign of each element will be negative for non-real atoms.
718 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
719 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
721 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
722 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
723 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
724 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
725 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
726 j_coord_offsetA = DIM*jnrA;
727 j_coord_offsetB = DIM*jnrB;
728 j_coord_offsetC = DIM*jnrC;
729 j_coord_offsetD = DIM*jnrD;
731 /* load j atom coordinates */
732 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
733 x+j_coord_offsetC,x+j_coord_offsetD,
734 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
736 /* Calculate displacement vector */
737 dx00 = _mm_sub_ps(ix0,jx0);
738 dy00 = _mm_sub_ps(iy0,jy0);
739 dz00 = _mm_sub_ps(iz0,jz0);
740 dx01 = _mm_sub_ps(ix0,jx1);
741 dy01 = _mm_sub_ps(iy0,jy1);
742 dz01 = _mm_sub_ps(iz0,jz1);
743 dx02 = _mm_sub_ps(ix0,jx2);
744 dy02 = _mm_sub_ps(iy0,jy2);
745 dz02 = _mm_sub_ps(iz0,jz2);
746 dx10 = _mm_sub_ps(ix1,jx0);
747 dy10 = _mm_sub_ps(iy1,jy0);
748 dz10 = _mm_sub_ps(iz1,jz0);
749 dx11 = _mm_sub_ps(ix1,jx1);
750 dy11 = _mm_sub_ps(iy1,jy1);
751 dz11 = _mm_sub_ps(iz1,jz1);
752 dx12 = _mm_sub_ps(ix1,jx2);
753 dy12 = _mm_sub_ps(iy1,jy2);
754 dz12 = _mm_sub_ps(iz1,jz2);
755 dx20 = _mm_sub_ps(ix2,jx0);
756 dy20 = _mm_sub_ps(iy2,jy0);
757 dz20 = _mm_sub_ps(iz2,jz0);
758 dx21 = _mm_sub_ps(ix2,jx1);
759 dy21 = _mm_sub_ps(iy2,jy1);
760 dz21 = _mm_sub_ps(iz2,jz1);
761 dx22 = _mm_sub_ps(ix2,jx2);
762 dy22 = _mm_sub_ps(iy2,jy2);
763 dz22 = _mm_sub_ps(iz2,jz2);
765 /* Calculate squared distance and things based on it */
766 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
767 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
768 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
769 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
770 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
771 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
772 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
773 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
774 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
776 rinv00 = gmx_mm_invsqrt_ps(rsq00);
777 rinv01 = gmx_mm_invsqrt_ps(rsq01);
778 rinv02 = gmx_mm_invsqrt_ps(rsq02);
779 rinv10 = gmx_mm_invsqrt_ps(rsq10);
780 rinv11 = gmx_mm_invsqrt_ps(rsq11);
781 rinv12 = gmx_mm_invsqrt_ps(rsq12);
782 rinv20 = gmx_mm_invsqrt_ps(rsq20);
783 rinv21 = gmx_mm_invsqrt_ps(rsq21);
784 rinv22 = gmx_mm_invsqrt_ps(rsq22);
786 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
788 fjx0 = _mm_setzero_ps();
789 fjy0 = _mm_setzero_ps();
790 fjz0 = _mm_setzero_ps();
791 fjx1 = _mm_setzero_ps();
792 fjy1 = _mm_setzero_ps();
793 fjz1 = _mm_setzero_ps();
794 fjx2 = _mm_setzero_ps();
795 fjy2 = _mm_setzero_ps();
796 fjz2 = _mm_setzero_ps();
798 /**************************
799 * CALCULATE INTERACTIONS *
800 **************************/
802 r00 = _mm_mul_ps(rsq00,rinv00);
803 r00 = _mm_andnot_ps(dummy_mask,r00);
805 /* Calculate table index by multiplying r with table scale and truncate to integer */
806 rt = _mm_mul_ps(r00,vftabscale);
807 vfitab = _mm_cvttps_epi32(rt);
808 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
809 vfitab = _mm_slli_epi32(vfitab,2);
811 /* CUBIC SPLINE TABLE ELECTROSTATICS */
812 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
813 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
814 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
815 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
816 _MM_TRANSPOSE4_PS(Y,F,G,H);
817 Heps = _mm_mul_ps(vfeps,H);
818 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
819 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
820 velec = _mm_mul_ps(qq00,VV);
821 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
822 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
824 /* LENNARD-JONES DISPERSION/REPULSION */
826 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
827 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
828 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
829 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
830 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
832 /* Update potential sum for this i atom from the interaction with this j atom. */
833 velec = _mm_andnot_ps(dummy_mask,velec);
834 velecsum = _mm_add_ps(velecsum,velec);
835 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
836 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
838 fscal = _mm_add_ps(felec,fvdw);
840 fscal = _mm_andnot_ps(dummy_mask,fscal);
842 /* Calculate temporary vectorial force */
843 tx = _mm_mul_ps(fscal,dx00);
844 ty = _mm_mul_ps(fscal,dy00);
845 tz = _mm_mul_ps(fscal,dz00);
847 /* Update vectorial force */
848 fix0 = _mm_add_ps(fix0,tx);
849 fiy0 = _mm_add_ps(fiy0,ty);
850 fiz0 = _mm_add_ps(fiz0,tz);
852 fjx0 = _mm_add_ps(fjx0,tx);
853 fjy0 = _mm_add_ps(fjy0,ty);
854 fjz0 = _mm_add_ps(fjz0,tz);
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 r01 = _mm_mul_ps(rsq01,rinv01);
861 r01 = _mm_andnot_ps(dummy_mask,r01);
863 /* Calculate table index by multiplying r with table scale and truncate to integer */
864 rt = _mm_mul_ps(r01,vftabscale);
865 vfitab = _mm_cvttps_epi32(rt);
866 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
867 vfitab = _mm_slli_epi32(vfitab,2);
869 /* CUBIC SPLINE TABLE ELECTROSTATICS */
870 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
871 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
872 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
873 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
874 _MM_TRANSPOSE4_PS(Y,F,G,H);
875 Heps = _mm_mul_ps(vfeps,H);
876 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
877 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
878 velec = _mm_mul_ps(qq01,VV);
879 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
880 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
882 /* Update potential sum for this i atom from the interaction with this j atom. */
883 velec = _mm_andnot_ps(dummy_mask,velec);
884 velecsum = _mm_add_ps(velecsum,velec);
888 fscal = _mm_andnot_ps(dummy_mask,fscal);
890 /* Calculate temporary vectorial force */
891 tx = _mm_mul_ps(fscal,dx01);
892 ty = _mm_mul_ps(fscal,dy01);
893 tz = _mm_mul_ps(fscal,dz01);
895 /* Update vectorial force */
896 fix0 = _mm_add_ps(fix0,tx);
897 fiy0 = _mm_add_ps(fiy0,ty);
898 fiz0 = _mm_add_ps(fiz0,tz);
900 fjx1 = _mm_add_ps(fjx1,tx);
901 fjy1 = _mm_add_ps(fjy1,ty);
902 fjz1 = _mm_add_ps(fjz1,tz);
904 /**************************
905 * CALCULATE INTERACTIONS *
906 **************************/
908 r02 = _mm_mul_ps(rsq02,rinv02);
909 r02 = _mm_andnot_ps(dummy_mask,r02);
911 /* Calculate table index by multiplying r with table scale and truncate to integer */
912 rt = _mm_mul_ps(r02,vftabscale);
913 vfitab = _mm_cvttps_epi32(rt);
914 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
915 vfitab = _mm_slli_epi32(vfitab,2);
917 /* CUBIC SPLINE TABLE ELECTROSTATICS */
918 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
919 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
920 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
921 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
922 _MM_TRANSPOSE4_PS(Y,F,G,H);
923 Heps = _mm_mul_ps(vfeps,H);
924 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
925 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
926 velec = _mm_mul_ps(qq02,VV);
927 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
928 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
930 /* Update potential sum for this i atom from the interaction with this j atom. */
931 velec = _mm_andnot_ps(dummy_mask,velec);
932 velecsum = _mm_add_ps(velecsum,velec);
936 fscal = _mm_andnot_ps(dummy_mask,fscal);
938 /* Calculate temporary vectorial force */
939 tx = _mm_mul_ps(fscal,dx02);
940 ty = _mm_mul_ps(fscal,dy02);
941 tz = _mm_mul_ps(fscal,dz02);
943 /* Update vectorial force */
944 fix0 = _mm_add_ps(fix0,tx);
945 fiy0 = _mm_add_ps(fiy0,ty);
946 fiz0 = _mm_add_ps(fiz0,tz);
948 fjx2 = _mm_add_ps(fjx2,tx);
949 fjy2 = _mm_add_ps(fjy2,ty);
950 fjz2 = _mm_add_ps(fjz2,tz);
952 /**************************
953 * CALCULATE INTERACTIONS *
954 **************************/
956 r10 = _mm_mul_ps(rsq10,rinv10);
957 r10 = _mm_andnot_ps(dummy_mask,r10);
959 /* Calculate table index by multiplying r with table scale and truncate to integer */
960 rt = _mm_mul_ps(r10,vftabscale);
961 vfitab = _mm_cvttps_epi32(rt);
962 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
963 vfitab = _mm_slli_epi32(vfitab,2);
965 /* CUBIC SPLINE TABLE ELECTROSTATICS */
966 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
967 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
968 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
969 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
970 _MM_TRANSPOSE4_PS(Y,F,G,H);
971 Heps = _mm_mul_ps(vfeps,H);
972 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
973 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
974 velec = _mm_mul_ps(qq10,VV);
975 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
976 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
978 /* Update potential sum for this i atom from the interaction with this j atom. */
979 velec = _mm_andnot_ps(dummy_mask,velec);
980 velecsum = _mm_add_ps(velecsum,velec);
984 fscal = _mm_andnot_ps(dummy_mask,fscal);
986 /* Calculate temporary vectorial force */
987 tx = _mm_mul_ps(fscal,dx10);
988 ty = _mm_mul_ps(fscal,dy10);
989 tz = _mm_mul_ps(fscal,dz10);
991 /* Update vectorial force */
992 fix1 = _mm_add_ps(fix1,tx);
993 fiy1 = _mm_add_ps(fiy1,ty);
994 fiz1 = _mm_add_ps(fiz1,tz);
996 fjx0 = _mm_add_ps(fjx0,tx);
997 fjy0 = _mm_add_ps(fjy0,ty);
998 fjz0 = _mm_add_ps(fjz0,tz);
1000 /**************************
1001 * CALCULATE INTERACTIONS *
1002 **************************/
1004 r11 = _mm_mul_ps(rsq11,rinv11);
1005 r11 = _mm_andnot_ps(dummy_mask,r11);
1007 /* Calculate table index by multiplying r with table scale and truncate to integer */
1008 rt = _mm_mul_ps(r11,vftabscale);
1009 vfitab = _mm_cvttps_epi32(rt);
1010 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1011 vfitab = _mm_slli_epi32(vfitab,2);
1013 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1014 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1015 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1016 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1017 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1018 _MM_TRANSPOSE4_PS(Y,F,G,H);
1019 Heps = _mm_mul_ps(vfeps,H);
1020 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1021 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1022 velec = _mm_mul_ps(qq11,VV);
1023 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1024 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1026 /* Update potential sum for this i atom from the interaction with this j atom. */
1027 velec = _mm_andnot_ps(dummy_mask,velec);
1028 velecsum = _mm_add_ps(velecsum,velec);
1032 fscal = _mm_andnot_ps(dummy_mask,fscal);
1034 /* Calculate temporary vectorial force */
1035 tx = _mm_mul_ps(fscal,dx11);
1036 ty = _mm_mul_ps(fscal,dy11);
1037 tz = _mm_mul_ps(fscal,dz11);
1039 /* Update vectorial force */
1040 fix1 = _mm_add_ps(fix1,tx);
1041 fiy1 = _mm_add_ps(fiy1,ty);
1042 fiz1 = _mm_add_ps(fiz1,tz);
1044 fjx1 = _mm_add_ps(fjx1,tx);
1045 fjy1 = _mm_add_ps(fjy1,ty);
1046 fjz1 = _mm_add_ps(fjz1,tz);
1048 /**************************
1049 * CALCULATE INTERACTIONS *
1050 **************************/
1052 r12 = _mm_mul_ps(rsq12,rinv12);
1053 r12 = _mm_andnot_ps(dummy_mask,r12);
1055 /* Calculate table index by multiplying r with table scale and truncate to integer */
1056 rt = _mm_mul_ps(r12,vftabscale);
1057 vfitab = _mm_cvttps_epi32(rt);
1058 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1059 vfitab = _mm_slli_epi32(vfitab,2);
1061 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1062 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1063 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1064 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1065 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1066 _MM_TRANSPOSE4_PS(Y,F,G,H);
1067 Heps = _mm_mul_ps(vfeps,H);
1068 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1069 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1070 velec = _mm_mul_ps(qq12,VV);
1071 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1072 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1074 /* Update potential sum for this i atom from the interaction with this j atom. */
1075 velec = _mm_andnot_ps(dummy_mask,velec);
1076 velecsum = _mm_add_ps(velecsum,velec);
1080 fscal = _mm_andnot_ps(dummy_mask,fscal);
1082 /* Calculate temporary vectorial force */
1083 tx = _mm_mul_ps(fscal,dx12);
1084 ty = _mm_mul_ps(fscal,dy12);
1085 tz = _mm_mul_ps(fscal,dz12);
1087 /* Update vectorial force */
1088 fix1 = _mm_add_ps(fix1,tx);
1089 fiy1 = _mm_add_ps(fiy1,ty);
1090 fiz1 = _mm_add_ps(fiz1,tz);
1092 fjx2 = _mm_add_ps(fjx2,tx);
1093 fjy2 = _mm_add_ps(fjy2,ty);
1094 fjz2 = _mm_add_ps(fjz2,tz);
1096 /**************************
1097 * CALCULATE INTERACTIONS *
1098 **************************/
1100 r20 = _mm_mul_ps(rsq20,rinv20);
1101 r20 = _mm_andnot_ps(dummy_mask,r20);
1103 /* Calculate table index by multiplying r with table scale and truncate to integer */
1104 rt = _mm_mul_ps(r20,vftabscale);
1105 vfitab = _mm_cvttps_epi32(rt);
1106 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1107 vfitab = _mm_slli_epi32(vfitab,2);
1109 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1110 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1111 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1112 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1113 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1114 _MM_TRANSPOSE4_PS(Y,F,G,H);
1115 Heps = _mm_mul_ps(vfeps,H);
1116 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1117 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1118 velec = _mm_mul_ps(qq20,VV);
1119 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1120 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1122 /* Update potential sum for this i atom from the interaction with this j atom. */
1123 velec = _mm_andnot_ps(dummy_mask,velec);
1124 velecsum = _mm_add_ps(velecsum,velec);
1128 fscal = _mm_andnot_ps(dummy_mask,fscal);
1130 /* Calculate temporary vectorial force */
1131 tx = _mm_mul_ps(fscal,dx20);
1132 ty = _mm_mul_ps(fscal,dy20);
1133 tz = _mm_mul_ps(fscal,dz20);
1135 /* Update vectorial force */
1136 fix2 = _mm_add_ps(fix2,tx);
1137 fiy2 = _mm_add_ps(fiy2,ty);
1138 fiz2 = _mm_add_ps(fiz2,tz);
1140 fjx0 = _mm_add_ps(fjx0,tx);
1141 fjy0 = _mm_add_ps(fjy0,ty);
1142 fjz0 = _mm_add_ps(fjz0,tz);
1144 /**************************
1145 * CALCULATE INTERACTIONS *
1146 **************************/
1148 r21 = _mm_mul_ps(rsq21,rinv21);
1149 r21 = _mm_andnot_ps(dummy_mask,r21);
1151 /* Calculate table index by multiplying r with table scale and truncate to integer */
1152 rt = _mm_mul_ps(r21,vftabscale);
1153 vfitab = _mm_cvttps_epi32(rt);
1154 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1155 vfitab = _mm_slli_epi32(vfitab,2);
1157 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1158 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1159 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1160 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1161 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1162 _MM_TRANSPOSE4_PS(Y,F,G,H);
1163 Heps = _mm_mul_ps(vfeps,H);
1164 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1165 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1166 velec = _mm_mul_ps(qq21,VV);
1167 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1168 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1170 /* Update potential sum for this i atom from the interaction with this j atom. */
1171 velec = _mm_andnot_ps(dummy_mask,velec);
1172 velecsum = _mm_add_ps(velecsum,velec);
1176 fscal = _mm_andnot_ps(dummy_mask,fscal);
1178 /* Calculate temporary vectorial force */
1179 tx = _mm_mul_ps(fscal,dx21);
1180 ty = _mm_mul_ps(fscal,dy21);
1181 tz = _mm_mul_ps(fscal,dz21);
1183 /* Update vectorial force */
1184 fix2 = _mm_add_ps(fix2,tx);
1185 fiy2 = _mm_add_ps(fiy2,ty);
1186 fiz2 = _mm_add_ps(fiz2,tz);
1188 fjx1 = _mm_add_ps(fjx1,tx);
1189 fjy1 = _mm_add_ps(fjy1,ty);
1190 fjz1 = _mm_add_ps(fjz1,tz);
1192 /**************************
1193 * CALCULATE INTERACTIONS *
1194 **************************/
1196 r22 = _mm_mul_ps(rsq22,rinv22);
1197 r22 = _mm_andnot_ps(dummy_mask,r22);
1199 /* Calculate table index by multiplying r with table scale and truncate to integer */
1200 rt = _mm_mul_ps(r22,vftabscale);
1201 vfitab = _mm_cvttps_epi32(rt);
1202 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1203 vfitab = _mm_slli_epi32(vfitab,2);
1205 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1206 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1207 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1208 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1209 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1210 _MM_TRANSPOSE4_PS(Y,F,G,H);
1211 Heps = _mm_mul_ps(vfeps,H);
1212 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1213 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1214 velec = _mm_mul_ps(qq22,VV);
1215 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1216 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1218 /* Update potential sum for this i atom from the interaction with this j atom. */
1219 velec = _mm_andnot_ps(dummy_mask,velec);
1220 velecsum = _mm_add_ps(velecsum,velec);
1224 fscal = _mm_andnot_ps(dummy_mask,fscal);
1226 /* Calculate temporary vectorial force */
1227 tx = _mm_mul_ps(fscal,dx22);
1228 ty = _mm_mul_ps(fscal,dy22);
1229 tz = _mm_mul_ps(fscal,dz22);
1231 /* Update vectorial force */
1232 fix2 = _mm_add_ps(fix2,tx);
1233 fiy2 = _mm_add_ps(fiy2,ty);
1234 fiz2 = _mm_add_ps(fiz2,tz);
1236 fjx2 = _mm_add_ps(fjx2,tx);
1237 fjy2 = _mm_add_ps(fjy2,ty);
1238 fjz2 = _mm_add_ps(fjz2,tz);
1240 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1241 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1242 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1243 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1245 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1246 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1248 /* Inner loop uses 409 flops */
1251 /* End of innermost loop */
1253 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1254 f+i_coord_offset,fshift+i_shift_offset);
1257 /* Update potential energies */
1258 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1259 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1261 /* Increment number of inner iterations */
1262 inneriter += j_index_end - j_index_start;
1264 /* Outer loop uses 20 flops */
1267 /* Increment number of outer iterations */
1270 /* Update outer/inner flops */
1272 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*409);
1275 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_sse2_single
1276 * Electrostatics interaction: CubicSplineTable
1277 * VdW interaction: LennardJones
1278 * Geometry: Water3-Water3
1279 * Calculate force/pot: Force
1282 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_sse2_single
1283 (t_nblist * gmx_restrict nlist,
1284 rvec * gmx_restrict xx,
1285 rvec * gmx_restrict ff,
1286 t_forcerec * gmx_restrict fr,
1287 t_mdatoms * gmx_restrict mdatoms,
1288 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1289 t_nrnb * gmx_restrict nrnb)
1291 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1292 * just 0 for non-waters.
1293 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1294 * jnr indices corresponding to data put in the four positions in the SIMD register.
1296 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1297 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1298 int jnrA,jnrB,jnrC,jnrD;
1299 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1300 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1301 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1302 real rcutoff_scalar;
1303 real *shiftvec,*fshift,*x,*f;
1304 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1305 real scratch[4*DIM];
1306 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1308 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1310 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1312 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1313 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1314 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1315 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1316 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1317 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1318 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1319 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1320 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1321 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1322 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1323 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1324 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1325 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1326 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1327 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1328 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1331 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1334 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1335 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1337 __m128i ifour = _mm_set1_epi32(4);
1338 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1340 __m128 dummy_mask,cutoff_mask;
1341 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1342 __m128 one = _mm_set1_ps(1.0);
1343 __m128 two = _mm_set1_ps(2.0);
1349 jindex = nlist->jindex;
1351 shiftidx = nlist->shift;
1353 shiftvec = fr->shift_vec[0];
1354 fshift = fr->fshift[0];
1355 facel = _mm_set1_ps(fr->epsfac);
1356 charge = mdatoms->chargeA;
1357 nvdwtype = fr->ntype;
1358 vdwparam = fr->nbfp;
1359 vdwtype = mdatoms->typeA;
1361 vftab = kernel_data->table_elec->data;
1362 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
1364 /* Setup water-specific parameters */
1365 inr = nlist->iinr[0];
1366 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1367 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1368 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1369 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1371 jq0 = _mm_set1_ps(charge[inr+0]);
1372 jq1 = _mm_set1_ps(charge[inr+1]);
1373 jq2 = _mm_set1_ps(charge[inr+2]);
1374 vdwjidx0A = 2*vdwtype[inr+0];
1375 qq00 = _mm_mul_ps(iq0,jq0);
1376 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1377 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1378 qq01 = _mm_mul_ps(iq0,jq1);
1379 qq02 = _mm_mul_ps(iq0,jq2);
1380 qq10 = _mm_mul_ps(iq1,jq0);
1381 qq11 = _mm_mul_ps(iq1,jq1);
1382 qq12 = _mm_mul_ps(iq1,jq2);
1383 qq20 = _mm_mul_ps(iq2,jq0);
1384 qq21 = _mm_mul_ps(iq2,jq1);
1385 qq22 = _mm_mul_ps(iq2,jq2);
1387 /* Avoid stupid compiler warnings */
1388 jnrA = jnrB = jnrC = jnrD = 0;
1389 j_coord_offsetA = 0;
1390 j_coord_offsetB = 0;
1391 j_coord_offsetC = 0;
1392 j_coord_offsetD = 0;
1397 for(iidx=0;iidx<4*DIM;iidx++)
1399 scratch[iidx] = 0.0;
1402 /* Start outer loop over neighborlists */
1403 for(iidx=0; iidx<nri; iidx++)
1405 /* Load shift vector for this list */
1406 i_shift_offset = DIM*shiftidx[iidx];
1408 /* Load limits for loop over neighbors */
1409 j_index_start = jindex[iidx];
1410 j_index_end = jindex[iidx+1];
1412 /* Get outer coordinate index */
1414 i_coord_offset = DIM*inr;
1416 /* Load i particle coords and add shift vector */
1417 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1418 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1420 fix0 = _mm_setzero_ps();
1421 fiy0 = _mm_setzero_ps();
1422 fiz0 = _mm_setzero_ps();
1423 fix1 = _mm_setzero_ps();
1424 fiy1 = _mm_setzero_ps();
1425 fiz1 = _mm_setzero_ps();
1426 fix2 = _mm_setzero_ps();
1427 fiy2 = _mm_setzero_ps();
1428 fiz2 = _mm_setzero_ps();
1430 /* Start inner kernel loop */
1431 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1434 /* Get j neighbor index, and coordinate index */
1436 jnrB = jjnr[jidx+1];
1437 jnrC = jjnr[jidx+2];
1438 jnrD = jjnr[jidx+3];
1439 j_coord_offsetA = DIM*jnrA;
1440 j_coord_offsetB = DIM*jnrB;
1441 j_coord_offsetC = DIM*jnrC;
1442 j_coord_offsetD = DIM*jnrD;
1444 /* load j atom coordinates */
1445 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1446 x+j_coord_offsetC,x+j_coord_offsetD,
1447 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1449 /* Calculate displacement vector */
1450 dx00 = _mm_sub_ps(ix0,jx0);
1451 dy00 = _mm_sub_ps(iy0,jy0);
1452 dz00 = _mm_sub_ps(iz0,jz0);
1453 dx01 = _mm_sub_ps(ix0,jx1);
1454 dy01 = _mm_sub_ps(iy0,jy1);
1455 dz01 = _mm_sub_ps(iz0,jz1);
1456 dx02 = _mm_sub_ps(ix0,jx2);
1457 dy02 = _mm_sub_ps(iy0,jy2);
1458 dz02 = _mm_sub_ps(iz0,jz2);
1459 dx10 = _mm_sub_ps(ix1,jx0);
1460 dy10 = _mm_sub_ps(iy1,jy0);
1461 dz10 = _mm_sub_ps(iz1,jz0);
1462 dx11 = _mm_sub_ps(ix1,jx1);
1463 dy11 = _mm_sub_ps(iy1,jy1);
1464 dz11 = _mm_sub_ps(iz1,jz1);
1465 dx12 = _mm_sub_ps(ix1,jx2);
1466 dy12 = _mm_sub_ps(iy1,jy2);
1467 dz12 = _mm_sub_ps(iz1,jz2);
1468 dx20 = _mm_sub_ps(ix2,jx0);
1469 dy20 = _mm_sub_ps(iy2,jy0);
1470 dz20 = _mm_sub_ps(iz2,jz0);
1471 dx21 = _mm_sub_ps(ix2,jx1);
1472 dy21 = _mm_sub_ps(iy2,jy1);
1473 dz21 = _mm_sub_ps(iz2,jz1);
1474 dx22 = _mm_sub_ps(ix2,jx2);
1475 dy22 = _mm_sub_ps(iy2,jy2);
1476 dz22 = _mm_sub_ps(iz2,jz2);
1478 /* Calculate squared distance and things based on it */
1479 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1480 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1481 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1482 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1483 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1484 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1485 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1486 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1487 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1489 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1490 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1491 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1492 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1493 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1494 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1495 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1496 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1497 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1499 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1501 fjx0 = _mm_setzero_ps();
1502 fjy0 = _mm_setzero_ps();
1503 fjz0 = _mm_setzero_ps();
1504 fjx1 = _mm_setzero_ps();
1505 fjy1 = _mm_setzero_ps();
1506 fjz1 = _mm_setzero_ps();
1507 fjx2 = _mm_setzero_ps();
1508 fjy2 = _mm_setzero_ps();
1509 fjz2 = _mm_setzero_ps();
1511 /**************************
1512 * CALCULATE INTERACTIONS *
1513 **************************/
1515 r00 = _mm_mul_ps(rsq00,rinv00);
1517 /* Calculate table index by multiplying r with table scale and truncate to integer */
1518 rt = _mm_mul_ps(r00,vftabscale);
1519 vfitab = _mm_cvttps_epi32(rt);
1520 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1521 vfitab = _mm_slli_epi32(vfitab,2);
1523 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1524 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1525 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1526 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1527 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1528 _MM_TRANSPOSE4_PS(Y,F,G,H);
1529 Heps = _mm_mul_ps(vfeps,H);
1530 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1531 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1532 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1534 /* LENNARD-JONES DISPERSION/REPULSION */
1536 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1537 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1539 fscal = _mm_add_ps(felec,fvdw);
1541 /* Calculate temporary vectorial force */
1542 tx = _mm_mul_ps(fscal,dx00);
1543 ty = _mm_mul_ps(fscal,dy00);
1544 tz = _mm_mul_ps(fscal,dz00);
1546 /* Update vectorial force */
1547 fix0 = _mm_add_ps(fix0,tx);
1548 fiy0 = _mm_add_ps(fiy0,ty);
1549 fiz0 = _mm_add_ps(fiz0,tz);
1551 fjx0 = _mm_add_ps(fjx0,tx);
1552 fjy0 = _mm_add_ps(fjy0,ty);
1553 fjz0 = _mm_add_ps(fjz0,tz);
1555 /**************************
1556 * CALCULATE INTERACTIONS *
1557 **************************/
1559 r01 = _mm_mul_ps(rsq01,rinv01);
1561 /* Calculate table index by multiplying r with table scale and truncate to integer */
1562 rt = _mm_mul_ps(r01,vftabscale);
1563 vfitab = _mm_cvttps_epi32(rt);
1564 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1565 vfitab = _mm_slli_epi32(vfitab,2);
1567 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1568 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1569 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1570 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1571 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1572 _MM_TRANSPOSE4_PS(Y,F,G,H);
1573 Heps = _mm_mul_ps(vfeps,H);
1574 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1575 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1576 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
1580 /* Calculate temporary vectorial force */
1581 tx = _mm_mul_ps(fscal,dx01);
1582 ty = _mm_mul_ps(fscal,dy01);
1583 tz = _mm_mul_ps(fscal,dz01);
1585 /* Update vectorial force */
1586 fix0 = _mm_add_ps(fix0,tx);
1587 fiy0 = _mm_add_ps(fiy0,ty);
1588 fiz0 = _mm_add_ps(fiz0,tz);
1590 fjx1 = _mm_add_ps(fjx1,tx);
1591 fjy1 = _mm_add_ps(fjy1,ty);
1592 fjz1 = _mm_add_ps(fjz1,tz);
1594 /**************************
1595 * CALCULATE INTERACTIONS *
1596 **************************/
1598 r02 = _mm_mul_ps(rsq02,rinv02);
1600 /* Calculate table index by multiplying r with table scale and truncate to integer */
1601 rt = _mm_mul_ps(r02,vftabscale);
1602 vfitab = _mm_cvttps_epi32(rt);
1603 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1604 vfitab = _mm_slli_epi32(vfitab,2);
1606 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1607 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1608 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1609 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1610 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1611 _MM_TRANSPOSE4_PS(Y,F,G,H);
1612 Heps = _mm_mul_ps(vfeps,H);
1613 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1614 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1615 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
1619 /* Calculate temporary vectorial force */
1620 tx = _mm_mul_ps(fscal,dx02);
1621 ty = _mm_mul_ps(fscal,dy02);
1622 tz = _mm_mul_ps(fscal,dz02);
1624 /* Update vectorial force */
1625 fix0 = _mm_add_ps(fix0,tx);
1626 fiy0 = _mm_add_ps(fiy0,ty);
1627 fiz0 = _mm_add_ps(fiz0,tz);
1629 fjx2 = _mm_add_ps(fjx2,tx);
1630 fjy2 = _mm_add_ps(fjy2,ty);
1631 fjz2 = _mm_add_ps(fjz2,tz);
1633 /**************************
1634 * CALCULATE INTERACTIONS *
1635 **************************/
1637 r10 = _mm_mul_ps(rsq10,rinv10);
1639 /* Calculate table index by multiplying r with table scale and truncate to integer */
1640 rt = _mm_mul_ps(r10,vftabscale);
1641 vfitab = _mm_cvttps_epi32(rt);
1642 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1643 vfitab = _mm_slli_epi32(vfitab,2);
1645 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1646 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1647 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1648 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1649 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1650 _MM_TRANSPOSE4_PS(Y,F,G,H);
1651 Heps = _mm_mul_ps(vfeps,H);
1652 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1653 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1654 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1658 /* Calculate temporary vectorial force */
1659 tx = _mm_mul_ps(fscal,dx10);
1660 ty = _mm_mul_ps(fscal,dy10);
1661 tz = _mm_mul_ps(fscal,dz10);
1663 /* Update vectorial force */
1664 fix1 = _mm_add_ps(fix1,tx);
1665 fiy1 = _mm_add_ps(fiy1,ty);
1666 fiz1 = _mm_add_ps(fiz1,tz);
1668 fjx0 = _mm_add_ps(fjx0,tx);
1669 fjy0 = _mm_add_ps(fjy0,ty);
1670 fjz0 = _mm_add_ps(fjz0,tz);
1672 /**************************
1673 * CALCULATE INTERACTIONS *
1674 **************************/
1676 r11 = _mm_mul_ps(rsq11,rinv11);
1678 /* Calculate table index by multiplying r with table scale and truncate to integer */
1679 rt = _mm_mul_ps(r11,vftabscale);
1680 vfitab = _mm_cvttps_epi32(rt);
1681 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1682 vfitab = _mm_slli_epi32(vfitab,2);
1684 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1685 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1686 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1687 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1688 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1689 _MM_TRANSPOSE4_PS(Y,F,G,H);
1690 Heps = _mm_mul_ps(vfeps,H);
1691 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1692 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1693 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1697 /* Calculate temporary vectorial force */
1698 tx = _mm_mul_ps(fscal,dx11);
1699 ty = _mm_mul_ps(fscal,dy11);
1700 tz = _mm_mul_ps(fscal,dz11);
1702 /* Update vectorial force */
1703 fix1 = _mm_add_ps(fix1,tx);
1704 fiy1 = _mm_add_ps(fiy1,ty);
1705 fiz1 = _mm_add_ps(fiz1,tz);
1707 fjx1 = _mm_add_ps(fjx1,tx);
1708 fjy1 = _mm_add_ps(fjy1,ty);
1709 fjz1 = _mm_add_ps(fjz1,tz);
1711 /**************************
1712 * CALCULATE INTERACTIONS *
1713 **************************/
1715 r12 = _mm_mul_ps(rsq12,rinv12);
1717 /* Calculate table index by multiplying r with table scale and truncate to integer */
1718 rt = _mm_mul_ps(r12,vftabscale);
1719 vfitab = _mm_cvttps_epi32(rt);
1720 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1721 vfitab = _mm_slli_epi32(vfitab,2);
1723 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1724 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1725 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1726 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1727 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1728 _MM_TRANSPOSE4_PS(Y,F,G,H);
1729 Heps = _mm_mul_ps(vfeps,H);
1730 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1731 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1732 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1736 /* Calculate temporary vectorial force */
1737 tx = _mm_mul_ps(fscal,dx12);
1738 ty = _mm_mul_ps(fscal,dy12);
1739 tz = _mm_mul_ps(fscal,dz12);
1741 /* Update vectorial force */
1742 fix1 = _mm_add_ps(fix1,tx);
1743 fiy1 = _mm_add_ps(fiy1,ty);
1744 fiz1 = _mm_add_ps(fiz1,tz);
1746 fjx2 = _mm_add_ps(fjx2,tx);
1747 fjy2 = _mm_add_ps(fjy2,ty);
1748 fjz2 = _mm_add_ps(fjz2,tz);
1750 /**************************
1751 * CALCULATE INTERACTIONS *
1752 **************************/
1754 r20 = _mm_mul_ps(rsq20,rinv20);
1756 /* Calculate table index by multiplying r with table scale and truncate to integer */
1757 rt = _mm_mul_ps(r20,vftabscale);
1758 vfitab = _mm_cvttps_epi32(rt);
1759 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1760 vfitab = _mm_slli_epi32(vfitab,2);
1762 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1763 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1764 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1765 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1766 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1767 _MM_TRANSPOSE4_PS(Y,F,G,H);
1768 Heps = _mm_mul_ps(vfeps,H);
1769 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1770 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1771 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1775 /* Calculate temporary vectorial force */
1776 tx = _mm_mul_ps(fscal,dx20);
1777 ty = _mm_mul_ps(fscal,dy20);
1778 tz = _mm_mul_ps(fscal,dz20);
1780 /* Update vectorial force */
1781 fix2 = _mm_add_ps(fix2,tx);
1782 fiy2 = _mm_add_ps(fiy2,ty);
1783 fiz2 = _mm_add_ps(fiz2,tz);
1785 fjx0 = _mm_add_ps(fjx0,tx);
1786 fjy0 = _mm_add_ps(fjy0,ty);
1787 fjz0 = _mm_add_ps(fjz0,tz);
1789 /**************************
1790 * CALCULATE INTERACTIONS *
1791 **************************/
1793 r21 = _mm_mul_ps(rsq21,rinv21);
1795 /* Calculate table index by multiplying r with table scale and truncate to integer */
1796 rt = _mm_mul_ps(r21,vftabscale);
1797 vfitab = _mm_cvttps_epi32(rt);
1798 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1799 vfitab = _mm_slli_epi32(vfitab,2);
1801 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1802 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1803 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1804 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1805 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1806 _MM_TRANSPOSE4_PS(Y,F,G,H);
1807 Heps = _mm_mul_ps(vfeps,H);
1808 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1809 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1810 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1814 /* Calculate temporary vectorial force */
1815 tx = _mm_mul_ps(fscal,dx21);
1816 ty = _mm_mul_ps(fscal,dy21);
1817 tz = _mm_mul_ps(fscal,dz21);
1819 /* Update vectorial force */
1820 fix2 = _mm_add_ps(fix2,tx);
1821 fiy2 = _mm_add_ps(fiy2,ty);
1822 fiz2 = _mm_add_ps(fiz2,tz);
1824 fjx1 = _mm_add_ps(fjx1,tx);
1825 fjy1 = _mm_add_ps(fjy1,ty);
1826 fjz1 = _mm_add_ps(fjz1,tz);
1828 /**************************
1829 * CALCULATE INTERACTIONS *
1830 **************************/
1832 r22 = _mm_mul_ps(rsq22,rinv22);
1834 /* Calculate table index by multiplying r with table scale and truncate to integer */
1835 rt = _mm_mul_ps(r22,vftabscale);
1836 vfitab = _mm_cvttps_epi32(rt);
1837 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1838 vfitab = _mm_slli_epi32(vfitab,2);
1840 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1841 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1842 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1843 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1844 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1845 _MM_TRANSPOSE4_PS(Y,F,G,H);
1846 Heps = _mm_mul_ps(vfeps,H);
1847 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1848 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1849 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1853 /* Calculate temporary vectorial force */
1854 tx = _mm_mul_ps(fscal,dx22);
1855 ty = _mm_mul_ps(fscal,dy22);
1856 tz = _mm_mul_ps(fscal,dz22);
1858 /* Update vectorial force */
1859 fix2 = _mm_add_ps(fix2,tx);
1860 fiy2 = _mm_add_ps(fiy2,ty);
1861 fiz2 = _mm_add_ps(fiz2,tz);
1863 fjx2 = _mm_add_ps(fjx2,tx);
1864 fjy2 = _mm_add_ps(fjy2,ty);
1865 fjz2 = _mm_add_ps(fjz2,tz);
1867 fjptrA = f+j_coord_offsetA;
1868 fjptrB = f+j_coord_offsetB;
1869 fjptrC = f+j_coord_offsetC;
1870 fjptrD = f+j_coord_offsetD;
1872 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1873 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1875 /* Inner loop uses 359 flops */
1878 if(jidx<j_index_end)
1881 /* Get j neighbor index, and coordinate index */
1882 jnrlistA = jjnr[jidx];
1883 jnrlistB = jjnr[jidx+1];
1884 jnrlistC = jjnr[jidx+2];
1885 jnrlistD = jjnr[jidx+3];
1886 /* Sign of each element will be negative for non-real atoms.
1887 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1888 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1890 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1891 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1892 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1893 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1894 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1895 j_coord_offsetA = DIM*jnrA;
1896 j_coord_offsetB = DIM*jnrB;
1897 j_coord_offsetC = DIM*jnrC;
1898 j_coord_offsetD = DIM*jnrD;
1900 /* load j atom coordinates */
1901 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1902 x+j_coord_offsetC,x+j_coord_offsetD,
1903 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1905 /* Calculate displacement vector */
1906 dx00 = _mm_sub_ps(ix0,jx0);
1907 dy00 = _mm_sub_ps(iy0,jy0);
1908 dz00 = _mm_sub_ps(iz0,jz0);
1909 dx01 = _mm_sub_ps(ix0,jx1);
1910 dy01 = _mm_sub_ps(iy0,jy1);
1911 dz01 = _mm_sub_ps(iz0,jz1);
1912 dx02 = _mm_sub_ps(ix0,jx2);
1913 dy02 = _mm_sub_ps(iy0,jy2);
1914 dz02 = _mm_sub_ps(iz0,jz2);
1915 dx10 = _mm_sub_ps(ix1,jx0);
1916 dy10 = _mm_sub_ps(iy1,jy0);
1917 dz10 = _mm_sub_ps(iz1,jz0);
1918 dx11 = _mm_sub_ps(ix1,jx1);
1919 dy11 = _mm_sub_ps(iy1,jy1);
1920 dz11 = _mm_sub_ps(iz1,jz1);
1921 dx12 = _mm_sub_ps(ix1,jx2);
1922 dy12 = _mm_sub_ps(iy1,jy2);
1923 dz12 = _mm_sub_ps(iz1,jz2);
1924 dx20 = _mm_sub_ps(ix2,jx0);
1925 dy20 = _mm_sub_ps(iy2,jy0);
1926 dz20 = _mm_sub_ps(iz2,jz0);
1927 dx21 = _mm_sub_ps(ix2,jx1);
1928 dy21 = _mm_sub_ps(iy2,jy1);
1929 dz21 = _mm_sub_ps(iz2,jz1);
1930 dx22 = _mm_sub_ps(ix2,jx2);
1931 dy22 = _mm_sub_ps(iy2,jy2);
1932 dz22 = _mm_sub_ps(iz2,jz2);
1934 /* Calculate squared distance and things based on it */
1935 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1936 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1937 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1938 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1939 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1940 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1941 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1942 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1943 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1945 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1946 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1947 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1948 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1949 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1950 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1951 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1952 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1953 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1955 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1957 fjx0 = _mm_setzero_ps();
1958 fjy0 = _mm_setzero_ps();
1959 fjz0 = _mm_setzero_ps();
1960 fjx1 = _mm_setzero_ps();
1961 fjy1 = _mm_setzero_ps();
1962 fjz1 = _mm_setzero_ps();
1963 fjx2 = _mm_setzero_ps();
1964 fjy2 = _mm_setzero_ps();
1965 fjz2 = _mm_setzero_ps();
1967 /**************************
1968 * CALCULATE INTERACTIONS *
1969 **************************/
1971 r00 = _mm_mul_ps(rsq00,rinv00);
1972 r00 = _mm_andnot_ps(dummy_mask,r00);
1974 /* Calculate table index by multiplying r with table scale and truncate to integer */
1975 rt = _mm_mul_ps(r00,vftabscale);
1976 vfitab = _mm_cvttps_epi32(rt);
1977 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1978 vfitab = _mm_slli_epi32(vfitab,2);
1980 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1981 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1982 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1983 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1984 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1985 _MM_TRANSPOSE4_PS(Y,F,G,H);
1986 Heps = _mm_mul_ps(vfeps,H);
1987 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1988 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1989 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1991 /* LENNARD-JONES DISPERSION/REPULSION */
1993 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1994 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1996 fscal = _mm_add_ps(felec,fvdw);
1998 fscal = _mm_andnot_ps(dummy_mask,fscal);
2000 /* Calculate temporary vectorial force */
2001 tx = _mm_mul_ps(fscal,dx00);
2002 ty = _mm_mul_ps(fscal,dy00);
2003 tz = _mm_mul_ps(fscal,dz00);
2005 /* Update vectorial force */
2006 fix0 = _mm_add_ps(fix0,tx);
2007 fiy0 = _mm_add_ps(fiy0,ty);
2008 fiz0 = _mm_add_ps(fiz0,tz);
2010 fjx0 = _mm_add_ps(fjx0,tx);
2011 fjy0 = _mm_add_ps(fjy0,ty);
2012 fjz0 = _mm_add_ps(fjz0,tz);
2014 /**************************
2015 * CALCULATE INTERACTIONS *
2016 **************************/
2018 r01 = _mm_mul_ps(rsq01,rinv01);
2019 r01 = _mm_andnot_ps(dummy_mask,r01);
2021 /* Calculate table index by multiplying r with table scale and truncate to integer */
2022 rt = _mm_mul_ps(r01,vftabscale);
2023 vfitab = _mm_cvttps_epi32(rt);
2024 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2025 vfitab = _mm_slli_epi32(vfitab,2);
2027 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2028 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2029 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2030 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2031 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2032 _MM_TRANSPOSE4_PS(Y,F,G,H);
2033 Heps = _mm_mul_ps(vfeps,H);
2034 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2035 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2036 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
2040 fscal = _mm_andnot_ps(dummy_mask,fscal);
2042 /* Calculate temporary vectorial force */
2043 tx = _mm_mul_ps(fscal,dx01);
2044 ty = _mm_mul_ps(fscal,dy01);
2045 tz = _mm_mul_ps(fscal,dz01);
2047 /* Update vectorial force */
2048 fix0 = _mm_add_ps(fix0,tx);
2049 fiy0 = _mm_add_ps(fiy0,ty);
2050 fiz0 = _mm_add_ps(fiz0,tz);
2052 fjx1 = _mm_add_ps(fjx1,tx);
2053 fjy1 = _mm_add_ps(fjy1,ty);
2054 fjz1 = _mm_add_ps(fjz1,tz);
2056 /**************************
2057 * CALCULATE INTERACTIONS *
2058 **************************/
2060 r02 = _mm_mul_ps(rsq02,rinv02);
2061 r02 = _mm_andnot_ps(dummy_mask,r02);
2063 /* Calculate table index by multiplying r with table scale and truncate to integer */
2064 rt = _mm_mul_ps(r02,vftabscale);
2065 vfitab = _mm_cvttps_epi32(rt);
2066 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2067 vfitab = _mm_slli_epi32(vfitab,2);
2069 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2070 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2071 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2072 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2073 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2074 _MM_TRANSPOSE4_PS(Y,F,G,H);
2075 Heps = _mm_mul_ps(vfeps,H);
2076 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2077 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2078 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
2082 fscal = _mm_andnot_ps(dummy_mask,fscal);
2084 /* Calculate temporary vectorial force */
2085 tx = _mm_mul_ps(fscal,dx02);
2086 ty = _mm_mul_ps(fscal,dy02);
2087 tz = _mm_mul_ps(fscal,dz02);
2089 /* Update vectorial force */
2090 fix0 = _mm_add_ps(fix0,tx);
2091 fiy0 = _mm_add_ps(fiy0,ty);
2092 fiz0 = _mm_add_ps(fiz0,tz);
2094 fjx2 = _mm_add_ps(fjx2,tx);
2095 fjy2 = _mm_add_ps(fjy2,ty);
2096 fjz2 = _mm_add_ps(fjz2,tz);
2098 /**************************
2099 * CALCULATE INTERACTIONS *
2100 **************************/
2102 r10 = _mm_mul_ps(rsq10,rinv10);
2103 r10 = _mm_andnot_ps(dummy_mask,r10);
2105 /* Calculate table index by multiplying r with table scale and truncate to integer */
2106 rt = _mm_mul_ps(r10,vftabscale);
2107 vfitab = _mm_cvttps_epi32(rt);
2108 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2109 vfitab = _mm_slli_epi32(vfitab,2);
2111 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2112 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2113 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2114 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2115 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2116 _MM_TRANSPOSE4_PS(Y,F,G,H);
2117 Heps = _mm_mul_ps(vfeps,H);
2118 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2119 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2120 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
2124 fscal = _mm_andnot_ps(dummy_mask,fscal);
2126 /* Calculate temporary vectorial force */
2127 tx = _mm_mul_ps(fscal,dx10);
2128 ty = _mm_mul_ps(fscal,dy10);
2129 tz = _mm_mul_ps(fscal,dz10);
2131 /* Update vectorial force */
2132 fix1 = _mm_add_ps(fix1,tx);
2133 fiy1 = _mm_add_ps(fiy1,ty);
2134 fiz1 = _mm_add_ps(fiz1,tz);
2136 fjx0 = _mm_add_ps(fjx0,tx);
2137 fjy0 = _mm_add_ps(fjy0,ty);
2138 fjz0 = _mm_add_ps(fjz0,tz);
2140 /**************************
2141 * CALCULATE INTERACTIONS *
2142 **************************/
2144 r11 = _mm_mul_ps(rsq11,rinv11);
2145 r11 = _mm_andnot_ps(dummy_mask,r11);
2147 /* Calculate table index by multiplying r with table scale and truncate to integer */
2148 rt = _mm_mul_ps(r11,vftabscale);
2149 vfitab = _mm_cvttps_epi32(rt);
2150 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2151 vfitab = _mm_slli_epi32(vfitab,2);
2153 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2154 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2155 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2156 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2157 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2158 _MM_TRANSPOSE4_PS(Y,F,G,H);
2159 Heps = _mm_mul_ps(vfeps,H);
2160 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2161 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2162 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2166 fscal = _mm_andnot_ps(dummy_mask,fscal);
2168 /* Calculate temporary vectorial force */
2169 tx = _mm_mul_ps(fscal,dx11);
2170 ty = _mm_mul_ps(fscal,dy11);
2171 tz = _mm_mul_ps(fscal,dz11);
2173 /* Update vectorial force */
2174 fix1 = _mm_add_ps(fix1,tx);
2175 fiy1 = _mm_add_ps(fiy1,ty);
2176 fiz1 = _mm_add_ps(fiz1,tz);
2178 fjx1 = _mm_add_ps(fjx1,tx);
2179 fjy1 = _mm_add_ps(fjy1,ty);
2180 fjz1 = _mm_add_ps(fjz1,tz);
2182 /**************************
2183 * CALCULATE INTERACTIONS *
2184 **************************/
2186 r12 = _mm_mul_ps(rsq12,rinv12);
2187 r12 = _mm_andnot_ps(dummy_mask,r12);
2189 /* Calculate table index by multiplying r with table scale and truncate to integer */
2190 rt = _mm_mul_ps(r12,vftabscale);
2191 vfitab = _mm_cvttps_epi32(rt);
2192 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2193 vfitab = _mm_slli_epi32(vfitab,2);
2195 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2196 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2197 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2198 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2199 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2200 _MM_TRANSPOSE4_PS(Y,F,G,H);
2201 Heps = _mm_mul_ps(vfeps,H);
2202 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2203 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2204 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2208 fscal = _mm_andnot_ps(dummy_mask,fscal);
2210 /* Calculate temporary vectorial force */
2211 tx = _mm_mul_ps(fscal,dx12);
2212 ty = _mm_mul_ps(fscal,dy12);
2213 tz = _mm_mul_ps(fscal,dz12);
2215 /* Update vectorial force */
2216 fix1 = _mm_add_ps(fix1,tx);
2217 fiy1 = _mm_add_ps(fiy1,ty);
2218 fiz1 = _mm_add_ps(fiz1,tz);
2220 fjx2 = _mm_add_ps(fjx2,tx);
2221 fjy2 = _mm_add_ps(fjy2,ty);
2222 fjz2 = _mm_add_ps(fjz2,tz);
2224 /**************************
2225 * CALCULATE INTERACTIONS *
2226 **************************/
2228 r20 = _mm_mul_ps(rsq20,rinv20);
2229 r20 = _mm_andnot_ps(dummy_mask,r20);
2231 /* Calculate table index by multiplying r with table scale and truncate to integer */
2232 rt = _mm_mul_ps(r20,vftabscale);
2233 vfitab = _mm_cvttps_epi32(rt);
2234 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2235 vfitab = _mm_slli_epi32(vfitab,2);
2237 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2238 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2239 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2240 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2241 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2242 _MM_TRANSPOSE4_PS(Y,F,G,H);
2243 Heps = _mm_mul_ps(vfeps,H);
2244 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2245 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2246 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
2250 fscal = _mm_andnot_ps(dummy_mask,fscal);
2252 /* Calculate temporary vectorial force */
2253 tx = _mm_mul_ps(fscal,dx20);
2254 ty = _mm_mul_ps(fscal,dy20);
2255 tz = _mm_mul_ps(fscal,dz20);
2257 /* Update vectorial force */
2258 fix2 = _mm_add_ps(fix2,tx);
2259 fiy2 = _mm_add_ps(fiy2,ty);
2260 fiz2 = _mm_add_ps(fiz2,tz);
2262 fjx0 = _mm_add_ps(fjx0,tx);
2263 fjy0 = _mm_add_ps(fjy0,ty);
2264 fjz0 = _mm_add_ps(fjz0,tz);
2266 /**************************
2267 * CALCULATE INTERACTIONS *
2268 **************************/
2270 r21 = _mm_mul_ps(rsq21,rinv21);
2271 r21 = _mm_andnot_ps(dummy_mask,r21);
2273 /* Calculate table index by multiplying r with table scale and truncate to integer */
2274 rt = _mm_mul_ps(r21,vftabscale);
2275 vfitab = _mm_cvttps_epi32(rt);
2276 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2277 vfitab = _mm_slli_epi32(vfitab,2);
2279 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2280 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2281 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2282 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2283 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2284 _MM_TRANSPOSE4_PS(Y,F,G,H);
2285 Heps = _mm_mul_ps(vfeps,H);
2286 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2287 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2288 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2292 fscal = _mm_andnot_ps(dummy_mask,fscal);
2294 /* Calculate temporary vectorial force */
2295 tx = _mm_mul_ps(fscal,dx21);
2296 ty = _mm_mul_ps(fscal,dy21);
2297 tz = _mm_mul_ps(fscal,dz21);
2299 /* Update vectorial force */
2300 fix2 = _mm_add_ps(fix2,tx);
2301 fiy2 = _mm_add_ps(fiy2,ty);
2302 fiz2 = _mm_add_ps(fiz2,tz);
2304 fjx1 = _mm_add_ps(fjx1,tx);
2305 fjy1 = _mm_add_ps(fjy1,ty);
2306 fjz1 = _mm_add_ps(fjz1,tz);
2308 /**************************
2309 * CALCULATE INTERACTIONS *
2310 **************************/
2312 r22 = _mm_mul_ps(rsq22,rinv22);
2313 r22 = _mm_andnot_ps(dummy_mask,r22);
2315 /* Calculate table index by multiplying r with table scale and truncate to integer */
2316 rt = _mm_mul_ps(r22,vftabscale);
2317 vfitab = _mm_cvttps_epi32(rt);
2318 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2319 vfitab = _mm_slli_epi32(vfitab,2);
2321 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2322 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2323 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2324 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2325 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2326 _MM_TRANSPOSE4_PS(Y,F,G,H);
2327 Heps = _mm_mul_ps(vfeps,H);
2328 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2329 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2330 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2334 fscal = _mm_andnot_ps(dummy_mask,fscal);
2336 /* Calculate temporary vectorial force */
2337 tx = _mm_mul_ps(fscal,dx22);
2338 ty = _mm_mul_ps(fscal,dy22);
2339 tz = _mm_mul_ps(fscal,dz22);
2341 /* Update vectorial force */
2342 fix2 = _mm_add_ps(fix2,tx);
2343 fiy2 = _mm_add_ps(fiy2,ty);
2344 fiz2 = _mm_add_ps(fiz2,tz);
2346 fjx2 = _mm_add_ps(fjx2,tx);
2347 fjy2 = _mm_add_ps(fjy2,ty);
2348 fjz2 = _mm_add_ps(fjz2,tz);
2350 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2351 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2352 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2353 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2355 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2356 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2358 /* Inner loop uses 368 flops */
2361 /* End of innermost loop */
2363 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2364 f+i_coord_offset,fshift+i_shift_offset);
2366 /* Increment number of inner iterations */
2367 inneriter += j_index_end - j_index_start;
2369 /* Outer loop uses 18 flops */
2372 /* Increment number of outer iterations */
2375 /* Update outer/inner flops */
2377 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*368);