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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_single.h"
50 #include "kernelutil_x86_sse4_1_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_sse4_1_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_sse4_1_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_vdw->data;
140 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->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 fjx0 = _mm_setzero_ps();
282 fjy0 = _mm_setzero_ps();
283 fjz0 = _mm_setzero_ps();
284 fjx1 = _mm_setzero_ps();
285 fjy1 = _mm_setzero_ps();
286 fjz1 = _mm_setzero_ps();
287 fjx2 = _mm_setzero_ps();
288 fjy2 = _mm_setzero_ps();
289 fjz2 = _mm_setzero_ps();
291 /**************************
292 * CALCULATE INTERACTIONS *
293 **************************/
295 r00 = _mm_mul_ps(rsq00,rinv00);
297 /* Calculate table index by multiplying r with table scale and truncate to integer */
298 rt = _mm_mul_ps(r00,vftabscale);
299 vfitab = _mm_cvttps_epi32(rt);
300 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
301 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
303 /* CUBIC SPLINE TABLE ELECTROSTATICS */
304 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
305 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
306 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
307 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
308 _MM_TRANSPOSE4_PS(Y,F,G,H);
309 Heps = _mm_mul_ps(vfeps,H);
310 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
311 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
312 velec = _mm_mul_ps(qq00,VV);
313 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
314 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
316 /* CUBIC SPLINE TABLE DISPERSION */
317 vfitab = _mm_add_epi32(vfitab,ifour);
318 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
319 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
320 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
321 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
322 _MM_TRANSPOSE4_PS(Y,F,G,H);
323 Heps = _mm_mul_ps(vfeps,H);
324 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
325 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
326 vvdw6 = _mm_mul_ps(c6_00,VV);
327 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
328 fvdw6 = _mm_mul_ps(c6_00,FF);
330 /* CUBIC SPLINE TABLE REPULSION */
331 vfitab = _mm_add_epi32(vfitab,ifour);
332 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
333 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
334 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
335 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
336 _MM_TRANSPOSE4_PS(Y,F,G,H);
337 Heps = _mm_mul_ps(vfeps,H);
338 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
339 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
340 vvdw12 = _mm_mul_ps(c12_00,VV);
341 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
342 fvdw12 = _mm_mul_ps(c12_00,FF);
343 vvdw = _mm_add_ps(vvdw12,vvdw6);
344 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velecsum = _mm_add_ps(velecsum,velec);
348 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
350 fscal = _mm_add_ps(felec,fvdw);
352 /* Calculate temporary vectorial force */
353 tx = _mm_mul_ps(fscal,dx00);
354 ty = _mm_mul_ps(fscal,dy00);
355 tz = _mm_mul_ps(fscal,dz00);
357 /* Update vectorial force */
358 fix0 = _mm_add_ps(fix0,tx);
359 fiy0 = _mm_add_ps(fiy0,ty);
360 fiz0 = _mm_add_ps(fiz0,tz);
362 fjx0 = _mm_add_ps(fjx0,tx);
363 fjy0 = _mm_add_ps(fjy0,ty);
364 fjz0 = _mm_add_ps(fjz0,tz);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 r01 = _mm_mul_ps(rsq01,rinv01);
372 /* Calculate table index by multiplying r with table scale and truncate to integer */
373 rt = _mm_mul_ps(r01,vftabscale);
374 vfitab = _mm_cvttps_epi32(rt);
375 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
376 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
378 /* CUBIC SPLINE TABLE ELECTROSTATICS */
379 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
380 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
381 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
382 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
383 _MM_TRANSPOSE4_PS(Y,F,G,H);
384 Heps = _mm_mul_ps(vfeps,H);
385 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
386 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
387 velec = _mm_mul_ps(qq01,VV);
388 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
389 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velecsum = _mm_add_ps(velecsum,velec);
396 /* Calculate temporary vectorial force */
397 tx = _mm_mul_ps(fscal,dx01);
398 ty = _mm_mul_ps(fscal,dy01);
399 tz = _mm_mul_ps(fscal,dz01);
401 /* Update vectorial force */
402 fix0 = _mm_add_ps(fix0,tx);
403 fiy0 = _mm_add_ps(fiy0,ty);
404 fiz0 = _mm_add_ps(fiz0,tz);
406 fjx1 = _mm_add_ps(fjx1,tx);
407 fjy1 = _mm_add_ps(fjy1,ty);
408 fjz1 = _mm_add_ps(fjz1,tz);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 r02 = _mm_mul_ps(rsq02,rinv02);
416 /* Calculate table index by multiplying r with table scale and truncate to integer */
417 rt = _mm_mul_ps(r02,vftabscale);
418 vfitab = _mm_cvttps_epi32(rt);
419 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
420 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
422 /* CUBIC SPLINE TABLE ELECTROSTATICS */
423 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
424 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
425 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
426 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
427 _MM_TRANSPOSE4_PS(Y,F,G,H);
428 Heps = _mm_mul_ps(vfeps,H);
429 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
430 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
431 velec = _mm_mul_ps(qq02,VV);
432 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
433 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
435 /* Update potential sum for this i atom from the interaction with this j atom. */
436 velecsum = _mm_add_ps(velecsum,velec);
440 /* Calculate temporary vectorial force */
441 tx = _mm_mul_ps(fscal,dx02);
442 ty = _mm_mul_ps(fscal,dy02);
443 tz = _mm_mul_ps(fscal,dz02);
445 /* Update vectorial force */
446 fix0 = _mm_add_ps(fix0,tx);
447 fiy0 = _mm_add_ps(fiy0,ty);
448 fiz0 = _mm_add_ps(fiz0,tz);
450 fjx2 = _mm_add_ps(fjx2,tx);
451 fjy2 = _mm_add_ps(fjy2,ty);
452 fjz2 = _mm_add_ps(fjz2,tz);
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
458 r10 = _mm_mul_ps(rsq10,rinv10);
460 /* Calculate table index by multiplying r with table scale and truncate to integer */
461 rt = _mm_mul_ps(r10,vftabscale);
462 vfitab = _mm_cvttps_epi32(rt);
463 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
464 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
466 /* CUBIC SPLINE TABLE ELECTROSTATICS */
467 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
468 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
469 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
470 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
471 _MM_TRANSPOSE4_PS(Y,F,G,H);
472 Heps = _mm_mul_ps(vfeps,H);
473 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
474 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
475 velec = _mm_mul_ps(qq10,VV);
476 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
477 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
479 /* Update potential sum for this i atom from the interaction with this j atom. */
480 velecsum = _mm_add_ps(velecsum,velec);
484 /* Calculate temporary vectorial force */
485 tx = _mm_mul_ps(fscal,dx10);
486 ty = _mm_mul_ps(fscal,dy10);
487 tz = _mm_mul_ps(fscal,dz10);
489 /* Update vectorial force */
490 fix1 = _mm_add_ps(fix1,tx);
491 fiy1 = _mm_add_ps(fiy1,ty);
492 fiz1 = _mm_add_ps(fiz1,tz);
494 fjx0 = _mm_add_ps(fjx0,tx);
495 fjy0 = _mm_add_ps(fjy0,ty);
496 fjz0 = _mm_add_ps(fjz0,tz);
498 /**************************
499 * CALCULATE INTERACTIONS *
500 **************************/
502 r11 = _mm_mul_ps(rsq11,rinv11);
504 /* Calculate table index by multiplying r with table scale and truncate to integer */
505 rt = _mm_mul_ps(r11,vftabscale);
506 vfitab = _mm_cvttps_epi32(rt);
507 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
508 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
510 /* CUBIC SPLINE TABLE ELECTROSTATICS */
511 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
512 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
513 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
514 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
515 _MM_TRANSPOSE4_PS(Y,F,G,H);
516 Heps = _mm_mul_ps(vfeps,H);
517 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
518 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
519 velec = _mm_mul_ps(qq11,VV);
520 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
521 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velecsum = _mm_add_ps(velecsum,velec);
528 /* Calculate temporary vectorial force */
529 tx = _mm_mul_ps(fscal,dx11);
530 ty = _mm_mul_ps(fscal,dy11);
531 tz = _mm_mul_ps(fscal,dz11);
533 /* Update vectorial force */
534 fix1 = _mm_add_ps(fix1,tx);
535 fiy1 = _mm_add_ps(fiy1,ty);
536 fiz1 = _mm_add_ps(fiz1,tz);
538 fjx1 = _mm_add_ps(fjx1,tx);
539 fjy1 = _mm_add_ps(fjy1,ty);
540 fjz1 = _mm_add_ps(fjz1,tz);
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 r12 = _mm_mul_ps(rsq12,rinv12);
548 /* Calculate table index by multiplying r with table scale and truncate to integer */
549 rt = _mm_mul_ps(r12,vftabscale);
550 vfitab = _mm_cvttps_epi32(rt);
551 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
552 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
554 /* CUBIC SPLINE TABLE ELECTROSTATICS */
555 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
556 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
557 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
558 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
559 _MM_TRANSPOSE4_PS(Y,F,G,H);
560 Heps = _mm_mul_ps(vfeps,H);
561 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
562 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
563 velec = _mm_mul_ps(qq12,VV);
564 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
565 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
567 /* Update potential sum for this i atom from the interaction with this j atom. */
568 velecsum = _mm_add_ps(velecsum,velec);
572 /* Calculate temporary vectorial force */
573 tx = _mm_mul_ps(fscal,dx12);
574 ty = _mm_mul_ps(fscal,dy12);
575 tz = _mm_mul_ps(fscal,dz12);
577 /* Update vectorial force */
578 fix1 = _mm_add_ps(fix1,tx);
579 fiy1 = _mm_add_ps(fiy1,ty);
580 fiz1 = _mm_add_ps(fiz1,tz);
582 fjx2 = _mm_add_ps(fjx2,tx);
583 fjy2 = _mm_add_ps(fjy2,ty);
584 fjz2 = _mm_add_ps(fjz2,tz);
586 /**************************
587 * CALCULATE INTERACTIONS *
588 **************************/
590 r20 = _mm_mul_ps(rsq20,rinv20);
592 /* Calculate table index by multiplying r with table scale and truncate to integer */
593 rt = _mm_mul_ps(r20,vftabscale);
594 vfitab = _mm_cvttps_epi32(rt);
595 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
596 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
598 /* CUBIC SPLINE TABLE ELECTROSTATICS */
599 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
600 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
601 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
602 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
603 _MM_TRANSPOSE4_PS(Y,F,G,H);
604 Heps = _mm_mul_ps(vfeps,H);
605 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
606 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
607 velec = _mm_mul_ps(qq20,VV);
608 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
609 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
611 /* Update potential sum for this i atom from the interaction with this j atom. */
612 velecsum = _mm_add_ps(velecsum,velec);
616 /* Calculate temporary vectorial force */
617 tx = _mm_mul_ps(fscal,dx20);
618 ty = _mm_mul_ps(fscal,dy20);
619 tz = _mm_mul_ps(fscal,dz20);
621 /* Update vectorial force */
622 fix2 = _mm_add_ps(fix2,tx);
623 fiy2 = _mm_add_ps(fiy2,ty);
624 fiz2 = _mm_add_ps(fiz2,tz);
626 fjx0 = _mm_add_ps(fjx0,tx);
627 fjy0 = _mm_add_ps(fjy0,ty);
628 fjz0 = _mm_add_ps(fjz0,tz);
630 /**************************
631 * CALCULATE INTERACTIONS *
632 **************************/
634 r21 = _mm_mul_ps(rsq21,rinv21);
636 /* Calculate table index by multiplying r with table scale and truncate to integer */
637 rt = _mm_mul_ps(r21,vftabscale);
638 vfitab = _mm_cvttps_epi32(rt);
639 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
640 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
642 /* CUBIC SPLINE TABLE ELECTROSTATICS */
643 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
644 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
645 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
646 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
647 _MM_TRANSPOSE4_PS(Y,F,G,H);
648 Heps = _mm_mul_ps(vfeps,H);
649 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
650 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
651 velec = _mm_mul_ps(qq21,VV);
652 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
653 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
655 /* Update potential sum for this i atom from the interaction with this j atom. */
656 velecsum = _mm_add_ps(velecsum,velec);
660 /* Calculate temporary vectorial force */
661 tx = _mm_mul_ps(fscal,dx21);
662 ty = _mm_mul_ps(fscal,dy21);
663 tz = _mm_mul_ps(fscal,dz21);
665 /* Update vectorial force */
666 fix2 = _mm_add_ps(fix2,tx);
667 fiy2 = _mm_add_ps(fiy2,ty);
668 fiz2 = _mm_add_ps(fiz2,tz);
670 fjx1 = _mm_add_ps(fjx1,tx);
671 fjy1 = _mm_add_ps(fjy1,ty);
672 fjz1 = _mm_add_ps(fjz1,tz);
674 /**************************
675 * CALCULATE INTERACTIONS *
676 **************************/
678 r22 = _mm_mul_ps(rsq22,rinv22);
680 /* Calculate table index by multiplying r with table scale and truncate to integer */
681 rt = _mm_mul_ps(r22,vftabscale);
682 vfitab = _mm_cvttps_epi32(rt);
683 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
684 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
686 /* CUBIC SPLINE TABLE ELECTROSTATICS */
687 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
688 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
689 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
690 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
691 _MM_TRANSPOSE4_PS(Y,F,G,H);
692 Heps = _mm_mul_ps(vfeps,H);
693 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
694 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
695 velec = _mm_mul_ps(qq22,VV);
696 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
697 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
699 /* Update potential sum for this i atom from the interaction with this j atom. */
700 velecsum = _mm_add_ps(velecsum,velec);
704 /* Calculate temporary vectorial force */
705 tx = _mm_mul_ps(fscal,dx22);
706 ty = _mm_mul_ps(fscal,dy22);
707 tz = _mm_mul_ps(fscal,dz22);
709 /* Update vectorial force */
710 fix2 = _mm_add_ps(fix2,tx);
711 fiy2 = _mm_add_ps(fiy2,ty);
712 fiz2 = _mm_add_ps(fiz2,tz);
714 fjx2 = _mm_add_ps(fjx2,tx);
715 fjy2 = _mm_add_ps(fjy2,ty);
716 fjz2 = _mm_add_ps(fjz2,tz);
718 fjptrA = f+j_coord_offsetA;
719 fjptrB = f+j_coord_offsetB;
720 fjptrC = f+j_coord_offsetC;
721 fjptrD = f+j_coord_offsetD;
723 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
724 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
726 /* Inner loop uses 417 flops */
732 /* Get j neighbor index, and coordinate index */
733 jnrlistA = jjnr[jidx];
734 jnrlistB = jjnr[jidx+1];
735 jnrlistC = jjnr[jidx+2];
736 jnrlistD = jjnr[jidx+3];
737 /* Sign of each element will be negative for non-real atoms.
738 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
739 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
741 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
742 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
743 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
744 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
745 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
746 j_coord_offsetA = DIM*jnrA;
747 j_coord_offsetB = DIM*jnrB;
748 j_coord_offsetC = DIM*jnrC;
749 j_coord_offsetD = DIM*jnrD;
751 /* load j atom coordinates */
752 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
753 x+j_coord_offsetC,x+j_coord_offsetD,
754 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
756 /* Calculate displacement vector */
757 dx00 = _mm_sub_ps(ix0,jx0);
758 dy00 = _mm_sub_ps(iy0,jy0);
759 dz00 = _mm_sub_ps(iz0,jz0);
760 dx01 = _mm_sub_ps(ix0,jx1);
761 dy01 = _mm_sub_ps(iy0,jy1);
762 dz01 = _mm_sub_ps(iz0,jz1);
763 dx02 = _mm_sub_ps(ix0,jx2);
764 dy02 = _mm_sub_ps(iy0,jy2);
765 dz02 = _mm_sub_ps(iz0,jz2);
766 dx10 = _mm_sub_ps(ix1,jx0);
767 dy10 = _mm_sub_ps(iy1,jy0);
768 dz10 = _mm_sub_ps(iz1,jz0);
769 dx11 = _mm_sub_ps(ix1,jx1);
770 dy11 = _mm_sub_ps(iy1,jy1);
771 dz11 = _mm_sub_ps(iz1,jz1);
772 dx12 = _mm_sub_ps(ix1,jx2);
773 dy12 = _mm_sub_ps(iy1,jy2);
774 dz12 = _mm_sub_ps(iz1,jz2);
775 dx20 = _mm_sub_ps(ix2,jx0);
776 dy20 = _mm_sub_ps(iy2,jy0);
777 dz20 = _mm_sub_ps(iz2,jz0);
778 dx21 = _mm_sub_ps(ix2,jx1);
779 dy21 = _mm_sub_ps(iy2,jy1);
780 dz21 = _mm_sub_ps(iz2,jz1);
781 dx22 = _mm_sub_ps(ix2,jx2);
782 dy22 = _mm_sub_ps(iy2,jy2);
783 dz22 = _mm_sub_ps(iz2,jz2);
785 /* Calculate squared distance and things based on it */
786 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
787 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
788 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
789 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
790 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
791 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
792 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
793 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
794 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
796 rinv00 = gmx_mm_invsqrt_ps(rsq00);
797 rinv01 = gmx_mm_invsqrt_ps(rsq01);
798 rinv02 = gmx_mm_invsqrt_ps(rsq02);
799 rinv10 = gmx_mm_invsqrt_ps(rsq10);
800 rinv11 = gmx_mm_invsqrt_ps(rsq11);
801 rinv12 = gmx_mm_invsqrt_ps(rsq12);
802 rinv20 = gmx_mm_invsqrt_ps(rsq20);
803 rinv21 = gmx_mm_invsqrt_ps(rsq21);
804 rinv22 = gmx_mm_invsqrt_ps(rsq22);
806 fjx0 = _mm_setzero_ps();
807 fjy0 = _mm_setzero_ps();
808 fjz0 = _mm_setzero_ps();
809 fjx1 = _mm_setzero_ps();
810 fjy1 = _mm_setzero_ps();
811 fjz1 = _mm_setzero_ps();
812 fjx2 = _mm_setzero_ps();
813 fjy2 = _mm_setzero_ps();
814 fjz2 = _mm_setzero_ps();
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 r00 = _mm_mul_ps(rsq00,rinv00);
821 r00 = _mm_andnot_ps(dummy_mask,r00);
823 /* Calculate table index by multiplying r with table scale and truncate to integer */
824 rt = _mm_mul_ps(r00,vftabscale);
825 vfitab = _mm_cvttps_epi32(rt);
826 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
827 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
829 /* CUBIC SPLINE TABLE ELECTROSTATICS */
830 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
831 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
832 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
833 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
834 _MM_TRANSPOSE4_PS(Y,F,G,H);
835 Heps = _mm_mul_ps(vfeps,H);
836 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
837 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
838 velec = _mm_mul_ps(qq00,VV);
839 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
840 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
842 /* CUBIC SPLINE TABLE DISPERSION */
843 vfitab = _mm_add_epi32(vfitab,ifour);
844 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
845 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
846 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
847 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
848 _MM_TRANSPOSE4_PS(Y,F,G,H);
849 Heps = _mm_mul_ps(vfeps,H);
850 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
851 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
852 vvdw6 = _mm_mul_ps(c6_00,VV);
853 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
854 fvdw6 = _mm_mul_ps(c6_00,FF);
856 /* CUBIC SPLINE TABLE REPULSION */
857 vfitab = _mm_add_epi32(vfitab,ifour);
858 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
859 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
860 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
861 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
862 _MM_TRANSPOSE4_PS(Y,F,G,H);
863 Heps = _mm_mul_ps(vfeps,H);
864 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
865 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
866 vvdw12 = _mm_mul_ps(c12_00,VV);
867 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
868 fvdw12 = _mm_mul_ps(c12_00,FF);
869 vvdw = _mm_add_ps(vvdw12,vvdw6);
870 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
872 /* Update potential sum for this i atom from the interaction with this j atom. */
873 velec = _mm_andnot_ps(dummy_mask,velec);
874 velecsum = _mm_add_ps(velecsum,velec);
875 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
876 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
878 fscal = _mm_add_ps(felec,fvdw);
880 fscal = _mm_andnot_ps(dummy_mask,fscal);
882 /* Calculate temporary vectorial force */
883 tx = _mm_mul_ps(fscal,dx00);
884 ty = _mm_mul_ps(fscal,dy00);
885 tz = _mm_mul_ps(fscal,dz00);
887 /* Update vectorial force */
888 fix0 = _mm_add_ps(fix0,tx);
889 fiy0 = _mm_add_ps(fiy0,ty);
890 fiz0 = _mm_add_ps(fiz0,tz);
892 fjx0 = _mm_add_ps(fjx0,tx);
893 fjy0 = _mm_add_ps(fjy0,ty);
894 fjz0 = _mm_add_ps(fjz0,tz);
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 r01 = _mm_mul_ps(rsq01,rinv01);
901 r01 = _mm_andnot_ps(dummy_mask,r01);
903 /* Calculate table index by multiplying r with table scale and truncate to integer */
904 rt = _mm_mul_ps(r01,vftabscale);
905 vfitab = _mm_cvttps_epi32(rt);
906 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
907 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
909 /* CUBIC SPLINE TABLE ELECTROSTATICS */
910 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
911 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
912 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
913 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
914 _MM_TRANSPOSE4_PS(Y,F,G,H);
915 Heps = _mm_mul_ps(vfeps,H);
916 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
917 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
918 velec = _mm_mul_ps(qq01,VV);
919 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
920 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
922 /* Update potential sum for this i atom from the interaction with this j atom. */
923 velec = _mm_andnot_ps(dummy_mask,velec);
924 velecsum = _mm_add_ps(velecsum,velec);
928 fscal = _mm_andnot_ps(dummy_mask,fscal);
930 /* Calculate temporary vectorial force */
931 tx = _mm_mul_ps(fscal,dx01);
932 ty = _mm_mul_ps(fscal,dy01);
933 tz = _mm_mul_ps(fscal,dz01);
935 /* Update vectorial force */
936 fix0 = _mm_add_ps(fix0,tx);
937 fiy0 = _mm_add_ps(fiy0,ty);
938 fiz0 = _mm_add_ps(fiz0,tz);
940 fjx1 = _mm_add_ps(fjx1,tx);
941 fjy1 = _mm_add_ps(fjy1,ty);
942 fjz1 = _mm_add_ps(fjz1,tz);
944 /**************************
945 * CALCULATE INTERACTIONS *
946 **************************/
948 r02 = _mm_mul_ps(rsq02,rinv02);
949 r02 = _mm_andnot_ps(dummy_mask,r02);
951 /* Calculate table index by multiplying r with table scale and truncate to integer */
952 rt = _mm_mul_ps(r02,vftabscale);
953 vfitab = _mm_cvttps_epi32(rt);
954 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
955 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
957 /* CUBIC SPLINE TABLE ELECTROSTATICS */
958 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
959 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
960 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
961 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
962 _MM_TRANSPOSE4_PS(Y,F,G,H);
963 Heps = _mm_mul_ps(vfeps,H);
964 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
965 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
966 velec = _mm_mul_ps(qq02,VV);
967 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
968 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
970 /* Update potential sum for this i atom from the interaction with this j atom. */
971 velec = _mm_andnot_ps(dummy_mask,velec);
972 velecsum = _mm_add_ps(velecsum,velec);
976 fscal = _mm_andnot_ps(dummy_mask,fscal);
978 /* Calculate temporary vectorial force */
979 tx = _mm_mul_ps(fscal,dx02);
980 ty = _mm_mul_ps(fscal,dy02);
981 tz = _mm_mul_ps(fscal,dz02);
983 /* Update vectorial force */
984 fix0 = _mm_add_ps(fix0,tx);
985 fiy0 = _mm_add_ps(fiy0,ty);
986 fiz0 = _mm_add_ps(fiz0,tz);
988 fjx2 = _mm_add_ps(fjx2,tx);
989 fjy2 = _mm_add_ps(fjy2,ty);
990 fjz2 = _mm_add_ps(fjz2,tz);
992 /**************************
993 * CALCULATE INTERACTIONS *
994 **************************/
996 r10 = _mm_mul_ps(rsq10,rinv10);
997 r10 = _mm_andnot_ps(dummy_mask,r10);
999 /* Calculate table index by multiplying r with table scale and truncate to integer */
1000 rt = _mm_mul_ps(r10,vftabscale);
1001 vfitab = _mm_cvttps_epi32(rt);
1002 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1003 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1005 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1006 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1007 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1008 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1009 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1010 _MM_TRANSPOSE4_PS(Y,F,G,H);
1011 Heps = _mm_mul_ps(vfeps,H);
1012 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1013 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1014 velec = _mm_mul_ps(qq10,VV);
1015 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1016 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1018 /* Update potential sum for this i atom from the interaction with this j atom. */
1019 velec = _mm_andnot_ps(dummy_mask,velec);
1020 velecsum = _mm_add_ps(velecsum,velec);
1024 fscal = _mm_andnot_ps(dummy_mask,fscal);
1026 /* Calculate temporary vectorial force */
1027 tx = _mm_mul_ps(fscal,dx10);
1028 ty = _mm_mul_ps(fscal,dy10);
1029 tz = _mm_mul_ps(fscal,dz10);
1031 /* Update vectorial force */
1032 fix1 = _mm_add_ps(fix1,tx);
1033 fiy1 = _mm_add_ps(fiy1,ty);
1034 fiz1 = _mm_add_ps(fiz1,tz);
1036 fjx0 = _mm_add_ps(fjx0,tx);
1037 fjy0 = _mm_add_ps(fjy0,ty);
1038 fjz0 = _mm_add_ps(fjz0,tz);
1040 /**************************
1041 * CALCULATE INTERACTIONS *
1042 **************************/
1044 r11 = _mm_mul_ps(rsq11,rinv11);
1045 r11 = _mm_andnot_ps(dummy_mask,r11);
1047 /* Calculate table index by multiplying r with table scale and truncate to integer */
1048 rt = _mm_mul_ps(r11,vftabscale);
1049 vfitab = _mm_cvttps_epi32(rt);
1050 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1051 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1053 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1054 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1055 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1056 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1057 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1058 _MM_TRANSPOSE4_PS(Y,F,G,H);
1059 Heps = _mm_mul_ps(vfeps,H);
1060 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1061 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1062 velec = _mm_mul_ps(qq11,VV);
1063 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1064 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1066 /* Update potential sum for this i atom from the interaction with this j atom. */
1067 velec = _mm_andnot_ps(dummy_mask,velec);
1068 velecsum = _mm_add_ps(velecsum,velec);
1072 fscal = _mm_andnot_ps(dummy_mask,fscal);
1074 /* Calculate temporary vectorial force */
1075 tx = _mm_mul_ps(fscal,dx11);
1076 ty = _mm_mul_ps(fscal,dy11);
1077 tz = _mm_mul_ps(fscal,dz11);
1079 /* Update vectorial force */
1080 fix1 = _mm_add_ps(fix1,tx);
1081 fiy1 = _mm_add_ps(fiy1,ty);
1082 fiz1 = _mm_add_ps(fiz1,tz);
1084 fjx1 = _mm_add_ps(fjx1,tx);
1085 fjy1 = _mm_add_ps(fjy1,ty);
1086 fjz1 = _mm_add_ps(fjz1,tz);
1088 /**************************
1089 * CALCULATE INTERACTIONS *
1090 **************************/
1092 r12 = _mm_mul_ps(rsq12,rinv12);
1093 r12 = _mm_andnot_ps(dummy_mask,r12);
1095 /* Calculate table index by multiplying r with table scale and truncate to integer */
1096 rt = _mm_mul_ps(r12,vftabscale);
1097 vfitab = _mm_cvttps_epi32(rt);
1098 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1099 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1101 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1102 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1103 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1104 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1105 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1106 _MM_TRANSPOSE4_PS(Y,F,G,H);
1107 Heps = _mm_mul_ps(vfeps,H);
1108 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1109 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1110 velec = _mm_mul_ps(qq12,VV);
1111 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1112 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1114 /* Update potential sum for this i atom from the interaction with this j atom. */
1115 velec = _mm_andnot_ps(dummy_mask,velec);
1116 velecsum = _mm_add_ps(velecsum,velec);
1120 fscal = _mm_andnot_ps(dummy_mask,fscal);
1122 /* Calculate temporary vectorial force */
1123 tx = _mm_mul_ps(fscal,dx12);
1124 ty = _mm_mul_ps(fscal,dy12);
1125 tz = _mm_mul_ps(fscal,dz12);
1127 /* Update vectorial force */
1128 fix1 = _mm_add_ps(fix1,tx);
1129 fiy1 = _mm_add_ps(fiy1,ty);
1130 fiz1 = _mm_add_ps(fiz1,tz);
1132 fjx2 = _mm_add_ps(fjx2,tx);
1133 fjy2 = _mm_add_ps(fjy2,ty);
1134 fjz2 = _mm_add_ps(fjz2,tz);
1136 /**************************
1137 * CALCULATE INTERACTIONS *
1138 **************************/
1140 r20 = _mm_mul_ps(rsq20,rinv20);
1141 r20 = _mm_andnot_ps(dummy_mask,r20);
1143 /* Calculate table index by multiplying r with table scale and truncate to integer */
1144 rt = _mm_mul_ps(r20,vftabscale);
1145 vfitab = _mm_cvttps_epi32(rt);
1146 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1147 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1149 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1150 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1151 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1152 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1153 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1154 _MM_TRANSPOSE4_PS(Y,F,G,H);
1155 Heps = _mm_mul_ps(vfeps,H);
1156 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1157 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1158 velec = _mm_mul_ps(qq20,VV);
1159 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1160 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1162 /* Update potential sum for this i atom from the interaction with this j atom. */
1163 velec = _mm_andnot_ps(dummy_mask,velec);
1164 velecsum = _mm_add_ps(velecsum,velec);
1168 fscal = _mm_andnot_ps(dummy_mask,fscal);
1170 /* Calculate temporary vectorial force */
1171 tx = _mm_mul_ps(fscal,dx20);
1172 ty = _mm_mul_ps(fscal,dy20);
1173 tz = _mm_mul_ps(fscal,dz20);
1175 /* Update vectorial force */
1176 fix2 = _mm_add_ps(fix2,tx);
1177 fiy2 = _mm_add_ps(fiy2,ty);
1178 fiz2 = _mm_add_ps(fiz2,tz);
1180 fjx0 = _mm_add_ps(fjx0,tx);
1181 fjy0 = _mm_add_ps(fjy0,ty);
1182 fjz0 = _mm_add_ps(fjz0,tz);
1184 /**************************
1185 * CALCULATE INTERACTIONS *
1186 **************************/
1188 r21 = _mm_mul_ps(rsq21,rinv21);
1189 r21 = _mm_andnot_ps(dummy_mask,r21);
1191 /* Calculate table index by multiplying r with table scale and truncate to integer */
1192 rt = _mm_mul_ps(r21,vftabscale);
1193 vfitab = _mm_cvttps_epi32(rt);
1194 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1195 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1197 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1198 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1199 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1200 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1201 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1202 _MM_TRANSPOSE4_PS(Y,F,G,H);
1203 Heps = _mm_mul_ps(vfeps,H);
1204 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1205 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1206 velec = _mm_mul_ps(qq21,VV);
1207 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1208 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1210 /* Update potential sum for this i atom from the interaction with this j atom. */
1211 velec = _mm_andnot_ps(dummy_mask,velec);
1212 velecsum = _mm_add_ps(velecsum,velec);
1216 fscal = _mm_andnot_ps(dummy_mask,fscal);
1218 /* Calculate temporary vectorial force */
1219 tx = _mm_mul_ps(fscal,dx21);
1220 ty = _mm_mul_ps(fscal,dy21);
1221 tz = _mm_mul_ps(fscal,dz21);
1223 /* Update vectorial force */
1224 fix2 = _mm_add_ps(fix2,tx);
1225 fiy2 = _mm_add_ps(fiy2,ty);
1226 fiz2 = _mm_add_ps(fiz2,tz);
1228 fjx1 = _mm_add_ps(fjx1,tx);
1229 fjy1 = _mm_add_ps(fjy1,ty);
1230 fjz1 = _mm_add_ps(fjz1,tz);
1232 /**************************
1233 * CALCULATE INTERACTIONS *
1234 **************************/
1236 r22 = _mm_mul_ps(rsq22,rinv22);
1237 r22 = _mm_andnot_ps(dummy_mask,r22);
1239 /* Calculate table index by multiplying r with table scale and truncate to integer */
1240 rt = _mm_mul_ps(r22,vftabscale);
1241 vfitab = _mm_cvttps_epi32(rt);
1242 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1243 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1245 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1246 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1247 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1248 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1249 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1250 _MM_TRANSPOSE4_PS(Y,F,G,H);
1251 Heps = _mm_mul_ps(vfeps,H);
1252 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1253 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1254 velec = _mm_mul_ps(qq22,VV);
1255 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1256 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1258 /* Update potential sum for this i atom from the interaction with this j atom. */
1259 velec = _mm_andnot_ps(dummy_mask,velec);
1260 velecsum = _mm_add_ps(velecsum,velec);
1264 fscal = _mm_andnot_ps(dummy_mask,fscal);
1266 /* Calculate temporary vectorial force */
1267 tx = _mm_mul_ps(fscal,dx22);
1268 ty = _mm_mul_ps(fscal,dy22);
1269 tz = _mm_mul_ps(fscal,dz22);
1271 /* Update vectorial force */
1272 fix2 = _mm_add_ps(fix2,tx);
1273 fiy2 = _mm_add_ps(fiy2,ty);
1274 fiz2 = _mm_add_ps(fiz2,tz);
1276 fjx2 = _mm_add_ps(fjx2,tx);
1277 fjy2 = _mm_add_ps(fjy2,ty);
1278 fjz2 = _mm_add_ps(fjz2,tz);
1280 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1281 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1282 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1283 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1285 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1286 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1288 /* Inner loop uses 426 flops */
1291 /* End of innermost loop */
1293 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1294 f+i_coord_offset,fshift+i_shift_offset);
1297 /* Update potential energies */
1298 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1299 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1301 /* Increment number of inner iterations */
1302 inneriter += j_index_end - j_index_start;
1304 /* Outer loop uses 20 flops */
1307 /* Increment number of outer iterations */
1310 /* Update outer/inner flops */
1312 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*426);
1315 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_sse4_1_single
1316 * Electrostatics interaction: CubicSplineTable
1317 * VdW interaction: CubicSplineTable
1318 * Geometry: Water3-Water3
1319 * Calculate force/pot: Force
1322 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_sse4_1_single
1323 (t_nblist * gmx_restrict nlist,
1324 rvec * gmx_restrict xx,
1325 rvec * gmx_restrict ff,
1326 t_forcerec * gmx_restrict fr,
1327 t_mdatoms * gmx_restrict mdatoms,
1328 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1329 t_nrnb * gmx_restrict nrnb)
1331 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1332 * just 0 for non-waters.
1333 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1334 * jnr indices corresponding to data put in the four positions in the SIMD register.
1336 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1337 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1338 int jnrA,jnrB,jnrC,jnrD;
1339 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1340 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1341 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1342 real rcutoff_scalar;
1343 real *shiftvec,*fshift,*x,*f;
1344 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1345 real scratch[4*DIM];
1346 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1348 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1350 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1352 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1353 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1354 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1355 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1356 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1357 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1358 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1359 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1360 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1361 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1362 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1363 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1364 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1365 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1366 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1367 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1368 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1371 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1374 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1375 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1377 __m128i ifour = _mm_set1_epi32(4);
1378 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1380 __m128 dummy_mask,cutoff_mask;
1381 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1382 __m128 one = _mm_set1_ps(1.0);
1383 __m128 two = _mm_set1_ps(2.0);
1389 jindex = nlist->jindex;
1391 shiftidx = nlist->shift;
1393 shiftvec = fr->shift_vec[0];
1394 fshift = fr->fshift[0];
1395 facel = _mm_set1_ps(fr->epsfac);
1396 charge = mdatoms->chargeA;
1397 nvdwtype = fr->ntype;
1398 vdwparam = fr->nbfp;
1399 vdwtype = mdatoms->typeA;
1401 vftab = kernel_data->table_elec_vdw->data;
1402 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
1404 /* Setup water-specific parameters */
1405 inr = nlist->iinr[0];
1406 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1407 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1408 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1409 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1411 jq0 = _mm_set1_ps(charge[inr+0]);
1412 jq1 = _mm_set1_ps(charge[inr+1]);
1413 jq2 = _mm_set1_ps(charge[inr+2]);
1414 vdwjidx0A = 2*vdwtype[inr+0];
1415 qq00 = _mm_mul_ps(iq0,jq0);
1416 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1417 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1418 qq01 = _mm_mul_ps(iq0,jq1);
1419 qq02 = _mm_mul_ps(iq0,jq2);
1420 qq10 = _mm_mul_ps(iq1,jq0);
1421 qq11 = _mm_mul_ps(iq1,jq1);
1422 qq12 = _mm_mul_ps(iq1,jq2);
1423 qq20 = _mm_mul_ps(iq2,jq0);
1424 qq21 = _mm_mul_ps(iq2,jq1);
1425 qq22 = _mm_mul_ps(iq2,jq2);
1427 /* Avoid stupid compiler warnings */
1428 jnrA = jnrB = jnrC = jnrD = 0;
1429 j_coord_offsetA = 0;
1430 j_coord_offsetB = 0;
1431 j_coord_offsetC = 0;
1432 j_coord_offsetD = 0;
1437 for(iidx=0;iidx<4*DIM;iidx++)
1439 scratch[iidx] = 0.0;
1442 /* Start outer loop over neighborlists */
1443 for(iidx=0; iidx<nri; iidx++)
1445 /* Load shift vector for this list */
1446 i_shift_offset = DIM*shiftidx[iidx];
1448 /* Load limits for loop over neighbors */
1449 j_index_start = jindex[iidx];
1450 j_index_end = jindex[iidx+1];
1452 /* Get outer coordinate index */
1454 i_coord_offset = DIM*inr;
1456 /* Load i particle coords and add shift vector */
1457 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1458 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1460 fix0 = _mm_setzero_ps();
1461 fiy0 = _mm_setzero_ps();
1462 fiz0 = _mm_setzero_ps();
1463 fix1 = _mm_setzero_ps();
1464 fiy1 = _mm_setzero_ps();
1465 fiz1 = _mm_setzero_ps();
1466 fix2 = _mm_setzero_ps();
1467 fiy2 = _mm_setzero_ps();
1468 fiz2 = _mm_setzero_ps();
1470 /* Start inner kernel loop */
1471 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1474 /* Get j neighbor index, and coordinate index */
1476 jnrB = jjnr[jidx+1];
1477 jnrC = jjnr[jidx+2];
1478 jnrD = jjnr[jidx+3];
1479 j_coord_offsetA = DIM*jnrA;
1480 j_coord_offsetB = DIM*jnrB;
1481 j_coord_offsetC = DIM*jnrC;
1482 j_coord_offsetD = DIM*jnrD;
1484 /* load j atom coordinates */
1485 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1486 x+j_coord_offsetC,x+j_coord_offsetD,
1487 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1489 /* Calculate displacement vector */
1490 dx00 = _mm_sub_ps(ix0,jx0);
1491 dy00 = _mm_sub_ps(iy0,jy0);
1492 dz00 = _mm_sub_ps(iz0,jz0);
1493 dx01 = _mm_sub_ps(ix0,jx1);
1494 dy01 = _mm_sub_ps(iy0,jy1);
1495 dz01 = _mm_sub_ps(iz0,jz1);
1496 dx02 = _mm_sub_ps(ix0,jx2);
1497 dy02 = _mm_sub_ps(iy0,jy2);
1498 dz02 = _mm_sub_ps(iz0,jz2);
1499 dx10 = _mm_sub_ps(ix1,jx0);
1500 dy10 = _mm_sub_ps(iy1,jy0);
1501 dz10 = _mm_sub_ps(iz1,jz0);
1502 dx11 = _mm_sub_ps(ix1,jx1);
1503 dy11 = _mm_sub_ps(iy1,jy1);
1504 dz11 = _mm_sub_ps(iz1,jz1);
1505 dx12 = _mm_sub_ps(ix1,jx2);
1506 dy12 = _mm_sub_ps(iy1,jy2);
1507 dz12 = _mm_sub_ps(iz1,jz2);
1508 dx20 = _mm_sub_ps(ix2,jx0);
1509 dy20 = _mm_sub_ps(iy2,jy0);
1510 dz20 = _mm_sub_ps(iz2,jz0);
1511 dx21 = _mm_sub_ps(ix2,jx1);
1512 dy21 = _mm_sub_ps(iy2,jy1);
1513 dz21 = _mm_sub_ps(iz2,jz1);
1514 dx22 = _mm_sub_ps(ix2,jx2);
1515 dy22 = _mm_sub_ps(iy2,jy2);
1516 dz22 = _mm_sub_ps(iz2,jz2);
1518 /* Calculate squared distance and things based on it */
1519 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1520 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1521 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1522 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1523 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1524 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1525 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1526 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1527 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1529 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1530 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1531 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1532 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1533 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1534 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1535 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1536 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1537 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1539 fjx0 = _mm_setzero_ps();
1540 fjy0 = _mm_setzero_ps();
1541 fjz0 = _mm_setzero_ps();
1542 fjx1 = _mm_setzero_ps();
1543 fjy1 = _mm_setzero_ps();
1544 fjz1 = _mm_setzero_ps();
1545 fjx2 = _mm_setzero_ps();
1546 fjy2 = _mm_setzero_ps();
1547 fjz2 = _mm_setzero_ps();
1549 /**************************
1550 * CALCULATE INTERACTIONS *
1551 **************************/
1553 r00 = _mm_mul_ps(rsq00,rinv00);
1555 /* Calculate table index by multiplying r with table scale and truncate to integer */
1556 rt = _mm_mul_ps(r00,vftabscale);
1557 vfitab = _mm_cvttps_epi32(rt);
1558 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1559 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1561 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1562 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1563 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1564 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1565 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1566 _MM_TRANSPOSE4_PS(Y,F,G,H);
1567 Heps = _mm_mul_ps(vfeps,H);
1568 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1569 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1570 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1572 /* CUBIC SPLINE TABLE DISPERSION */
1573 vfitab = _mm_add_epi32(vfitab,ifour);
1574 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1575 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1576 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1577 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1578 _MM_TRANSPOSE4_PS(Y,F,G,H);
1579 Heps = _mm_mul_ps(vfeps,H);
1580 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1581 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1582 fvdw6 = _mm_mul_ps(c6_00,FF);
1584 /* CUBIC SPLINE TABLE REPULSION */
1585 vfitab = _mm_add_epi32(vfitab,ifour);
1586 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1587 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1588 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1589 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1590 _MM_TRANSPOSE4_PS(Y,F,G,H);
1591 Heps = _mm_mul_ps(vfeps,H);
1592 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1593 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1594 fvdw12 = _mm_mul_ps(c12_00,FF);
1595 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1597 fscal = _mm_add_ps(felec,fvdw);
1599 /* Calculate temporary vectorial force */
1600 tx = _mm_mul_ps(fscal,dx00);
1601 ty = _mm_mul_ps(fscal,dy00);
1602 tz = _mm_mul_ps(fscal,dz00);
1604 /* Update vectorial force */
1605 fix0 = _mm_add_ps(fix0,tx);
1606 fiy0 = _mm_add_ps(fiy0,ty);
1607 fiz0 = _mm_add_ps(fiz0,tz);
1609 fjx0 = _mm_add_ps(fjx0,tx);
1610 fjy0 = _mm_add_ps(fjy0,ty);
1611 fjz0 = _mm_add_ps(fjz0,tz);
1613 /**************************
1614 * CALCULATE INTERACTIONS *
1615 **************************/
1617 r01 = _mm_mul_ps(rsq01,rinv01);
1619 /* Calculate table index by multiplying r with table scale and truncate to integer */
1620 rt = _mm_mul_ps(r01,vftabscale);
1621 vfitab = _mm_cvttps_epi32(rt);
1622 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1623 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1625 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1626 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1627 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1628 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1629 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1630 _MM_TRANSPOSE4_PS(Y,F,G,H);
1631 Heps = _mm_mul_ps(vfeps,H);
1632 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1633 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1634 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
1638 /* Calculate temporary vectorial force */
1639 tx = _mm_mul_ps(fscal,dx01);
1640 ty = _mm_mul_ps(fscal,dy01);
1641 tz = _mm_mul_ps(fscal,dz01);
1643 /* Update vectorial force */
1644 fix0 = _mm_add_ps(fix0,tx);
1645 fiy0 = _mm_add_ps(fiy0,ty);
1646 fiz0 = _mm_add_ps(fiz0,tz);
1648 fjx1 = _mm_add_ps(fjx1,tx);
1649 fjy1 = _mm_add_ps(fjy1,ty);
1650 fjz1 = _mm_add_ps(fjz1,tz);
1652 /**************************
1653 * CALCULATE INTERACTIONS *
1654 **************************/
1656 r02 = _mm_mul_ps(rsq02,rinv02);
1658 /* Calculate table index by multiplying r with table scale and truncate to integer */
1659 rt = _mm_mul_ps(r02,vftabscale);
1660 vfitab = _mm_cvttps_epi32(rt);
1661 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1662 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1664 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1665 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1666 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1667 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1668 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1669 _MM_TRANSPOSE4_PS(Y,F,G,H);
1670 Heps = _mm_mul_ps(vfeps,H);
1671 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1672 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1673 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
1677 /* Calculate temporary vectorial force */
1678 tx = _mm_mul_ps(fscal,dx02);
1679 ty = _mm_mul_ps(fscal,dy02);
1680 tz = _mm_mul_ps(fscal,dz02);
1682 /* Update vectorial force */
1683 fix0 = _mm_add_ps(fix0,tx);
1684 fiy0 = _mm_add_ps(fiy0,ty);
1685 fiz0 = _mm_add_ps(fiz0,tz);
1687 fjx2 = _mm_add_ps(fjx2,tx);
1688 fjy2 = _mm_add_ps(fjy2,ty);
1689 fjz2 = _mm_add_ps(fjz2,tz);
1691 /**************************
1692 * CALCULATE INTERACTIONS *
1693 **************************/
1695 r10 = _mm_mul_ps(rsq10,rinv10);
1697 /* Calculate table index by multiplying r with table scale and truncate to integer */
1698 rt = _mm_mul_ps(r10,vftabscale);
1699 vfitab = _mm_cvttps_epi32(rt);
1700 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1701 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1703 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1704 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1705 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1706 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1707 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1708 _MM_TRANSPOSE4_PS(Y,F,G,H);
1709 Heps = _mm_mul_ps(vfeps,H);
1710 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1711 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1712 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1716 /* Calculate temporary vectorial force */
1717 tx = _mm_mul_ps(fscal,dx10);
1718 ty = _mm_mul_ps(fscal,dy10);
1719 tz = _mm_mul_ps(fscal,dz10);
1721 /* Update vectorial force */
1722 fix1 = _mm_add_ps(fix1,tx);
1723 fiy1 = _mm_add_ps(fiy1,ty);
1724 fiz1 = _mm_add_ps(fiz1,tz);
1726 fjx0 = _mm_add_ps(fjx0,tx);
1727 fjy0 = _mm_add_ps(fjy0,ty);
1728 fjz0 = _mm_add_ps(fjz0,tz);
1730 /**************************
1731 * CALCULATE INTERACTIONS *
1732 **************************/
1734 r11 = _mm_mul_ps(rsq11,rinv11);
1736 /* Calculate table index by multiplying r with table scale and truncate to integer */
1737 rt = _mm_mul_ps(r11,vftabscale);
1738 vfitab = _mm_cvttps_epi32(rt);
1739 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1740 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1742 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1743 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1744 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1745 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1746 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1747 _MM_TRANSPOSE4_PS(Y,F,G,H);
1748 Heps = _mm_mul_ps(vfeps,H);
1749 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1750 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1751 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1755 /* Calculate temporary vectorial force */
1756 tx = _mm_mul_ps(fscal,dx11);
1757 ty = _mm_mul_ps(fscal,dy11);
1758 tz = _mm_mul_ps(fscal,dz11);
1760 /* Update vectorial force */
1761 fix1 = _mm_add_ps(fix1,tx);
1762 fiy1 = _mm_add_ps(fiy1,ty);
1763 fiz1 = _mm_add_ps(fiz1,tz);
1765 fjx1 = _mm_add_ps(fjx1,tx);
1766 fjy1 = _mm_add_ps(fjy1,ty);
1767 fjz1 = _mm_add_ps(fjz1,tz);
1769 /**************************
1770 * CALCULATE INTERACTIONS *
1771 **************************/
1773 r12 = _mm_mul_ps(rsq12,rinv12);
1775 /* Calculate table index by multiplying r with table scale and truncate to integer */
1776 rt = _mm_mul_ps(r12,vftabscale);
1777 vfitab = _mm_cvttps_epi32(rt);
1778 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1779 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1781 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1782 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1783 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1784 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1785 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1786 _MM_TRANSPOSE4_PS(Y,F,G,H);
1787 Heps = _mm_mul_ps(vfeps,H);
1788 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1789 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1790 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1794 /* Calculate temporary vectorial force */
1795 tx = _mm_mul_ps(fscal,dx12);
1796 ty = _mm_mul_ps(fscal,dy12);
1797 tz = _mm_mul_ps(fscal,dz12);
1799 /* Update vectorial force */
1800 fix1 = _mm_add_ps(fix1,tx);
1801 fiy1 = _mm_add_ps(fiy1,ty);
1802 fiz1 = _mm_add_ps(fiz1,tz);
1804 fjx2 = _mm_add_ps(fjx2,tx);
1805 fjy2 = _mm_add_ps(fjy2,ty);
1806 fjz2 = _mm_add_ps(fjz2,tz);
1808 /**************************
1809 * CALCULATE INTERACTIONS *
1810 **************************/
1812 r20 = _mm_mul_ps(rsq20,rinv20);
1814 /* Calculate table index by multiplying r with table scale and truncate to integer */
1815 rt = _mm_mul_ps(r20,vftabscale);
1816 vfitab = _mm_cvttps_epi32(rt);
1817 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1818 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1820 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1821 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1822 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1823 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1824 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1825 _MM_TRANSPOSE4_PS(Y,F,G,H);
1826 Heps = _mm_mul_ps(vfeps,H);
1827 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1828 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1829 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1833 /* Calculate temporary vectorial force */
1834 tx = _mm_mul_ps(fscal,dx20);
1835 ty = _mm_mul_ps(fscal,dy20);
1836 tz = _mm_mul_ps(fscal,dz20);
1838 /* Update vectorial force */
1839 fix2 = _mm_add_ps(fix2,tx);
1840 fiy2 = _mm_add_ps(fiy2,ty);
1841 fiz2 = _mm_add_ps(fiz2,tz);
1843 fjx0 = _mm_add_ps(fjx0,tx);
1844 fjy0 = _mm_add_ps(fjy0,ty);
1845 fjz0 = _mm_add_ps(fjz0,tz);
1847 /**************************
1848 * CALCULATE INTERACTIONS *
1849 **************************/
1851 r21 = _mm_mul_ps(rsq21,rinv21);
1853 /* Calculate table index by multiplying r with table scale and truncate to integer */
1854 rt = _mm_mul_ps(r21,vftabscale);
1855 vfitab = _mm_cvttps_epi32(rt);
1856 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1857 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1859 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1860 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1861 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1862 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1863 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1864 _MM_TRANSPOSE4_PS(Y,F,G,H);
1865 Heps = _mm_mul_ps(vfeps,H);
1866 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1867 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1868 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1872 /* Calculate temporary vectorial force */
1873 tx = _mm_mul_ps(fscal,dx21);
1874 ty = _mm_mul_ps(fscal,dy21);
1875 tz = _mm_mul_ps(fscal,dz21);
1877 /* Update vectorial force */
1878 fix2 = _mm_add_ps(fix2,tx);
1879 fiy2 = _mm_add_ps(fiy2,ty);
1880 fiz2 = _mm_add_ps(fiz2,tz);
1882 fjx1 = _mm_add_ps(fjx1,tx);
1883 fjy1 = _mm_add_ps(fjy1,ty);
1884 fjz1 = _mm_add_ps(fjz1,tz);
1886 /**************************
1887 * CALCULATE INTERACTIONS *
1888 **************************/
1890 r22 = _mm_mul_ps(rsq22,rinv22);
1892 /* Calculate table index by multiplying r with table scale and truncate to integer */
1893 rt = _mm_mul_ps(r22,vftabscale);
1894 vfitab = _mm_cvttps_epi32(rt);
1895 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1896 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1898 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1899 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1900 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1901 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1902 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1903 _MM_TRANSPOSE4_PS(Y,F,G,H);
1904 Heps = _mm_mul_ps(vfeps,H);
1905 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1906 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1907 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1911 /* Calculate temporary vectorial force */
1912 tx = _mm_mul_ps(fscal,dx22);
1913 ty = _mm_mul_ps(fscal,dy22);
1914 tz = _mm_mul_ps(fscal,dz22);
1916 /* Update vectorial force */
1917 fix2 = _mm_add_ps(fix2,tx);
1918 fiy2 = _mm_add_ps(fiy2,ty);
1919 fiz2 = _mm_add_ps(fiz2,tz);
1921 fjx2 = _mm_add_ps(fjx2,tx);
1922 fjy2 = _mm_add_ps(fjy2,ty);
1923 fjz2 = _mm_add_ps(fjz2,tz);
1925 fjptrA = f+j_coord_offsetA;
1926 fjptrB = f+j_coord_offsetB;
1927 fjptrC = f+j_coord_offsetC;
1928 fjptrD = f+j_coord_offsetD;
1930 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1931 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1933 /* Inner loop uses 373 flops */
1936 if(jidx<j_index_end)
1939 /* Get j neighbor index, and coordinate index */
1940 jnrlistA = jjnr[jidx];
1941 jnrlistB = jjnr[jidx+1];
1942 jnrlistC = jjnr[jidx+2];
1943 jnrlistD = jjnr[jidx+3];
1944 /* Sign of each element will be negative for non-real atoms.
1945 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1946 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1948 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1949 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1950 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1951 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1952 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1953 j_coord_offsetA = DIM*jnrA;
1954 j_coord_offsetB = DIM*jnrB;
1955 j_coord_offsetC = DIM*jnrC;
1956 j_coord_offsetD = DIM*jnrD;
1958 /* load j atom coordinates */
1959 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1960 x+j_coord_offsetC,x+j_coord_offsetD,
1961 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1963 /* Calculate displacement vector */
1964 dx00 = _mm_sub_ps(ix0,jx0);
1965 dy00 = _mm_sub_ps(iy0,jy0);
1966 dz00 = _mm_sub_ps(iz0,jz0);
1967 dx01 = _mm_sub_ps(ix0,jx1);
1968 dy01 = _mm_sub_ps(iy0,jy1);
1969 dz01 = _mm_sub_ps(iz0,jz1);
1970 dx02 = _mm_sub_ps(ix0,jx2);
1971 dy02 = _mm_sub_ps(iy0,jy2);
1972 dz02 = _mm_sub_ps(iz0,jz2);
1973 dx10 = _mm_sub_ps(ix1,jx0);
1974 dy10 = _mm_sub_ps(iy1,jy0);
1975 dz10 = _mm_sub_ps(iz1,jz0);
1976 dx11 = _mm_sub_ps(ix1,jx1);
1977 dy11 = _mm_sub_ps(iy1,jy1);
1978 dz11 = _mm_sub_ps(iz1,jz1);
1979 dx12 = _mm_sub_ps(ix1,jx2);
1980 dy12 = _mm_sub_ps(iy1,jy2);
1981 dz12 = _mm_sub_ps(iz1,jz2);
1982 dx20 = _mm_sub_ps(ix2,jx0);
1983 dy20 = _mm_sub_ps(iy2,jy0);
1984 dz20 = _mm_sub_ps(iz2,jz0);
1985 dx21 = _mm_sub_ps(ix2,jx1);
1986 dy21 = _mm_sub_ps(iy2,jy1);
1987 dz21 = _mm_sub_ps(iz2,jz1);
1988 dx22 = _mm_sub_ps(ix2,jx2);
1989 dy22 = _mm_sub_ps(iy2,jy2);
1990 dz22 = _mm_sub_ps(iz2,jz2);
1992 /* Calculate squared distance and things based on it */
1993 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1994 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1995 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1996 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1997 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1998 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1999 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
2000 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2001 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2003 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2004 rinv01 = gmx_mm_invsqrt_ps(rsq01);
2005 rinv02 = gmx_mm_invsqrt_ps(rsq02);
2006 rinv10 = gmx_mm_invsqrt_ps(rsq10);
2007 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2008 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2009 rinv20 = gmx_mm_invsqrt_ps(rsq20);
2010 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2011 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2013 fjx0 = _mm_setzero_ps();
2014 fjy0 = _mm_setzero_ps();
2015 fjz0 = _mm_setzero_ps();
2016 fjx1 = _mm_setzero_ps();
2017 fjy1 = _mm_setzero_ps();
2018 fjz1 = _mm_setzero_ps();
2019 fjx2 = _mm_setzero_ps();
2020 fjy2 = _mm_setzero_ps();
2021 fjz2 = _mm_setzero_ps();
2023 /**************************
2024 * CALCULATE INTERACTIONS *
2025 **************************/
2027 r00 = _mm_mul_ps(rsq00,rinv00);
2028 r00 = _mm_andnot_ps(dummy_mask,r00);
2030 /* Calculate table index by multiplying r with table scale and truncate to integer */
2031 rt = _mm_mul_ps(r00,vftabscale);
2032 vfitab = _mm_cvttps_epi32(rt);
2033 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2034 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2036 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2037 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2038 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2039 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2040 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2041 _MM_TRANSPOSE4_PS(Y,F,G,H);
2042 Heps = _mm_mul_ps(vfeps,H);
2043 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2044 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2045 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
2047 /* CUBIC SPLINE TABLE DISPERSION */
2048 vfitab = _mm_add_epi32(vfitab,ifour);
2049 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2050 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2051 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2052 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2053 _MM_TRANSPOSE4_PS(Y,F,G,H);
2054 Heps = _mm_mul_ps(vfeps,H);
2055 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2056 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2057 fvdw6 = _mm_mul_ps(c6_00,FF);
2059 /* CUBIC SPLINE TABLE REPULSION */
2060 vfitab = _mm_add_epi32(vfitab,ifour);
2061 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2062 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2063 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2064 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2065 _MM_TRANSPOSE4_PS(Y,F,G,H);
2066 Heps = _mm_mul_ps(vfeps,H);
2067 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2068 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2069 fvdw12 = _mm_mul_ps(c12_00,FF);
2070 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
2072 fscal = _mm_add_ps(felec,fvdw);
2074 fscal = _mm_andnot_ps(dummy_mask,fscal);
2076 /* Calculate temporary vectorial force */
2077 tx = _mm_mul_ps(fscal,dx00);
2078 ty = _mm_mul_ps(fscal,dy00);
2079 tz = _mm_mul_ps(fscal,dz00);
2081 /* Update vectorial force */
2082 fix0 = _mm_add_ps(fix0,tx);
2083 fiy0 = _mm_add_ps(fiy0,ty);
2084 fiz0 = _mm_add_ps(fiz0,tz);
2086 fjx0 = _mm_add_ps(fjx0,tx);
2087 fjy0 = _mm_add_ps(fjy0,ty);
2088 fjz0 = _mm_add_ps(fjz0,tz);
2090 /**************************
2091 * CALCULATE INTERACTIONS *
2092 **************************/
2094 r01 = _mm_mul_ps(rsq01,rinv01);
2095 r01 = _mm_andnot_ps(dummy_mask,r01);
2097 /* Calculate table index by multiplying r with table scale and truncate to integer */
2098 rt = _mm_mul_ps(r01,vftabscale);
2099 vfitab = _mm_cvttps_epi32(rt);
2100 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2101 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2103 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2104 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2105 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2106 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2107 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2108 _MM_TRANSPOSE4_PS(Y,F,G,H);
2109 Heps = _mm_mul_ps(vfeps,H);
2110 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2111 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2112 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
2116 fscal = _mm_andnot_ps(dummy_mask,fscal);
2118 /* Calculate temporary vectorial force */
2119 tx = _mm_mul_ps(fscal,dx01);
2120 ty = _mm_mul_ps(fscal,dy01);
2121 tz = _mm_mul_ps(fscal,dz01);
2123 /* Update vectorial force */
2124 fix0 = _mm_add_ps(fix0,tx);
2125 fiy0 = _mm_add_ps(fiy0,ty);
2126 fiz0 = _mm_add_ps(fiz0,tz);
2128 fjx1 = _mm_add_ps(fjx1,tx);
2129 fjy1 = _mm_add_ps(fjy1,ty);
2130 fjz1 = _mm_add_ps(fjz1,tz);
2132 /**************************
2133 * CALCULATE INTERACTIONS *
2134 **************************/
2136 r02 = _mm_mul_ps(rsq02,rinv02);
2137 r02 = _mm_andnot_ps(dummy_mask,r02);
2139 /* Calculate table index by multiplying r with table scale and truncate to integer */
2140 rt = _mm_mul_ps(r02,vftabscale);
2141 vfitab = _mm_cvttps_epi32(rt);
2142 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2143 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2145 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2146 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2147 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2148 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2149 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2150 _MM_TRANSPOSE4_PS(Y,F,G,H);
2151 Heps = _mm_mul_ps(vfeps,H);
2152 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2153 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2154 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
2158 fscal = _mm_andnot_ps(dummy_mask,fscal);
2160 /* Calculate temporary vectorial force */
2161 tx = _mm_mul_ps(fscal,dx02);
2162 ty = _mm_mul_ps(fscal,dy02);
2163 tz = _mm_mul_ps(fscal,dz02);
2165 /* Update vectorial force */
2166 fix0 = _mm_add_ps(fix0,tx);
2167 fiy0 = _mm_add_ps(fiy0,ty);
2168 fiz0 = _mm_add_ps(fiz0,tz);
2170 fjx2 = _mm_add_ps(fjx2,tx);
2171 fjy2 = _mm_add_ps(fjy2,ty);
2172 fjz2 = _mm_add_ps(fjz2,tz);
2174 /**************************
2175 * CALCULATE INTERACTIONS *
2176 **************************/
2178 r10 = _mm_mul_ps(rsq10,rinv10);
2179 r10 = _mm_andnot_ps(dummy_mask,r10);
2181 /* Calculate table index by multiplying r with table scale and truncate to integer */
2182 rt = _mm_mul_ps(r10,vftabscale);
2183 vfitab = _mm_cvttps_epi32(rt);
2184 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2185 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2187 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2188 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2189 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2190 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2191 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2192 _MM_TRANSPOSE4_PS(Y,F,G,H);
2193 Heps = _mm_mul_ps(vfeps,H);
2194 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2195 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2196 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
2200 fscal = _mm_andnot_ps(dummy_mask,fscal);
2202 /* Calculate temporary vectorial force */
2203 tx = _mm_mul_ps(fscal,dx10);
2204 ty = _mm_mul_ps(fscal,dy10);
2205 tz = _mm_mul_ps(fscal,dz10);
2207 /* Update vectorial force */
2208 fix1 = _mm_add_ps(fix1,tx);
2209 fiy1 = _mm_add_ps(fiy1,ty);
2210 fiz1 = _mm_add_ps(fiz1,tz);
2212 fjx0 = _mm_add_ps(fjx0,tx);
2213 fjy0 = _mm_add_ps(fjy0,ty);
2214 fjz0 = _mm_add_ps(fjz0,tz);
2216 /**************************
2217 * CALCULATE INTERACTIONS *
2218 **************************/
2220 r11 = _mm_mul_ps(rsq11,rinv11);
2221 r11 = _mm_andnot_ps(dummy_mask,r11);
2223 /* Calculate table index by multiplying r with table scale and truncate to integer */
2224 rt = _mm_mul_ps(r11,vftabscale);
2225 vfitab = _mm_cvttps_epi32(rt);
2226 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2227 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2229 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2230 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2231 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2232 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2233 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2234 _MM_TRANSPOSE4_PS(Y,F,G,H);
2235 Heps = _mm_mul_ps(vfeps,H);
2236 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2237 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2238 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2242 fscal = _mm_andnot_ps(dummy_mask,fscal);
2244 /* Calculate temporary vectorial force */
2245 tx = _mm_mul_ps(fscal,dx11);
2246 ty = _mm_mul_ps(fscal,dy11);
2247 tz = _mm_mul_ps(fscal,dz11);
2249 /* Update vectorial force */
2250 fix1 = _mm_add_ps(fix1,tx);
2251 fiy1 = _mm_add_ps(fiy1,ty);
2252 fiz1 = _mm_add_ps(fiz1,tz);
2254 fjx1 = _mm_add_ps(fjx1,tx);
2255 fjy1 = _mm_add_ps(fjy1,ty);
2256 fjz1 = _mm_add_ps(fjz1,tz);
2258 /**************************
2259 * CALCULATE INTERACTIONS *
2260 **************************/
2262 r12 = _mm_mul_ps(rsq12,rinv12);
2263 r12 = _mm_andnot_ps(dummy_mask,r12);
2265 /* Calculate table index by multiplying r with table scale and truncate to integer */
2266 rt = _mm_mul_ps(r12,vftabscale);
2267 vfitab = _mm_cvttps_epi32(rt);
2268 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2269 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2271 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2272 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2273 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2274 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2275 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2276 _MM_TRANSPOSE4_PS(Y,F,G,H);
2277 Heps = _mm_mul_ps(vfeps,H);
2278 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2279 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2280 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2284 fscal = _mm_andnot_ps(dummy_mask,fscal);
2286 /* Calculate temporary vectorial force */
2287 tx = _mm_mul_ps(fscal,dx12);
2288 ty = _mm_mul_ps(fscal,dy12);
2289 tz = _mm_mul_ps(fscal,dz12);
2291 /* Update vectorial force */
2292 fix1 = _mm_add_ps(fix1,tx);
2293 fiy1 = _mm_add_ps(fiy1,ty);
2294 fiz1 = _mm_add_ps(fiz1,tz);
2296 fjx2 = _mm_add_ps(fjx2,tx);
2297 fjy2 = _mm_add_ps(fjy2,ty);
2298 fjz2 = _mm_add_ps(fjz2,tz);
2300 /**************************
2301 * CALCULATE INTERACTIONS *
2302 **************************/
2304 r20 = _mm_mul_ps(rsq20,rinv20);
2305 r20 = _mm_andnot_ps(dummy_mask,r20);
2307 /* Calculate table index by multiplying r with table scale and truncate to integer */
2308 rt = _mm_mul_ps(r20,vftabscale);
2309 vfitab = _mm_cvttps_epi32(rt);
2310 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2311 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2313 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2314 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2315 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2316 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2317 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2318 _MM_TRANSPOSE4_PS(Y,F,G,H);
2319 Heps = _mm_mul_ps(vfeps,H);
2320 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2321 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2322 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
2326 fscal = _mm_andnot_ps(dummy_mask,fscal);
2328 /* Calculate temporary vectorial force */
2329 tx = _mm_mul_ps(fscal,dx20);
2330 ty = _mm_mul_ps(fscal,dy20);
2331 tz = _mm_mul_ps(fscal,dz20);
2333 /* Update vectorial force */
2334 fix2 = _mm_add_ps(fix2,tx);
2335 fiy2 = _mm_add_ps(fiy2,ty);
2336 fiz2 = _mm_add_ps(fiz2,tz);
2338 fjx0 = _mm_add_ps(fjx0,tx);
2339 fjy0 = _mm_add_ps(fjy0,ty);
2340 fjz0 = _mm_add_ps(fjz0,tz);
2342 /**************************
2343 * CALCULATE INTERACTIONS *
2344 **************************/
2346 r21 = _mm_mul_ps(rsq21,rinv21);
2347 r21 = _mm_andnot_ps(dummy_mask,r21);
2349 /* Calculate table index by multiplying r with table scale and truncate to integer */
2350 rt = _mm_mul_ps(r21,vftabscale);
2351 vfitab = _mm_cvttps_epi32(rt);
2352 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2353 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2355 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2356 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2357 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2358 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2359 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2360 _MM_TRANSPOSE4_PS(Y,F,G,H);
2361 Heps = _mm_mul_ps(vfeps,H);
2362 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2363 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2364 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2368 fscal = _mm_andnot_ps(dummy_mask,fscal);
2370 /* Calculate temporary vectorial force */
2371 tx = _mm_mul_ps(fscal,dx21);
2372 ty = _mm_mul_ps(fscal,dy21);
2373 tz = _mm_mul_ps(fscal,dz21);
2375 /* Update vectorial force */
2376 fix2 = _mm_add_ps(fix2,tx);
2377 fiy2 = _mm_add_ps(fiy2,ty);
2378 fiz2 = _mm_add_ps(fiz2,tz);
2380 fjx1 = _mm_add_ps(fjx1,tx);
2381 fjy1 = _mm_add_ps(fjy1,ty);
2382 fjz1 = _mm_add_ps(fjz1,tz);
2384 /**************************
2385 * CALCULATE INTERACTIONS *
2386 **************************/
2388 r22 = _mm_mul_ps(rsq22,rinv22);
2389 r22 = _mm_andnot_ps(dummy_mask,r22);
2391 /* Calculate table index by multiplying r with table scale and truncate to integer */
2392 rt = _mm_mul_ps(r22,vftabscale);
2393 vfitab = _mm_cvttps_epi32(rt);
2394 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2395 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2397 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2398 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2399 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2400 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2401 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2402 _MM_TRANSPOSE4_PS(Y,F,G,H);
2403 Heps = _mm_mul_ps(vfeps,H);
2404 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2405 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2406 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2410 fscal = _mm_andnot_ps(dummy_mask,fscal);
2412 /* Calculate temporary vectorial force */
2413 tx = _mm_mul_ps(fscal,dx22);
2414 ty = _mm_mul_ps(fscal,dy22);
2415 tz = _mm_mul_ps(fscal,dz22);
2417 /* Update vectorial force */
2418 fix2 = _mm_add_ps(fix2,tx);
2419 fiy2 = _mm_add_ps(fiy2,ty);
2420 fiz2 = _mm_add_ps(fiz2,tz);
2422 fjx2 = _mm_add_ps(fjx2,tx);
2423 fjy2 = _mm_add_ps(fjy2,ty);
2424 fjz2 = _mm_add_ps(fjz2,tz);
2426 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2427 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2428 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2429 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2431 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2432 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2434 /* Inner loop uses 382 flops */
2437 /* End of innermost loop */
2439 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2440 f+i_coord_offset,fshift+i_shift_offset);
2442 /* Increment number of inner iterations */
2443 inneriter += j_index_end - j_index_start;
2445 /* Outer loop uses 18 flops */
2448 /* Increment number of outer iterations */
2451 /* Update outer/inner flops */
2453 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*382);