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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_sse2_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwCSTab_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;
119 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
121 __m128 dummy_mask,cutoff_mask;
122 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
123 __m128 one = _mm_set1_ps(1.0);
124 __m128 two = _mm_set1_ps(2.0);
130 jindex = nlist->jindex;
132 shiftidx = nlist->shift;
134 shiftvec = fr->shift_vec[0];
135 fshift = fr->fshift[0];
136 facel = _mm_set1_ps(fr->epsfac);
137 charge = mdatoms->chargeA;
138 nvdwtype = fr->ntype;
140 vdwtype = mdatoms->typeA;
142 vftab = kernel_data->table_vdw->data;
143 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
145 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
146 ewtab = fr->ic->tabq_coul_FDV0;
147 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
148 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
150 /* Setup water-specific parameters */
151 inr = nlist->iinr[0];
152 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
153 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
154 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
155 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
157 jq0 = _mm_set1_ps(charge[inr+0]);
158 jq1 = _mm_set1_ps(charge[inr+1]);
159 jq2 = _mm_set1_ps(charge[inr+2]);
160 vdwjidx0A = 2*vdwtype[inr+0];
161 qq00 = _mm_mul_ps(iq0,jq0);
162 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
163 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
164 qq01 = _mm_mul_ps(iq0,jq1);
165 qq02 = _mm_mul_ps(iq0,jq2);
166 qq10 = _mm_mul_ps(iq1,jq0);
167 qq11 = _mm_mul_ps(iq1,jq1);
168 qq12 = _mm_mul_ps(iq1,jq2);
169 qq20 = _mm_mul_ps(iq2,jq0);
170 qq21 = _mm_mul_ps(iq2,jq1);
171 qq22 = _mm_mul_ps(iq2,jq2);
173 /* Avoid stupid compiler warnings */
174 jnrA = jnrB = jnrC = jnrD = 0;
183 for(iidx=0;iidx<4*DIM;iidx++)
188 /* Start outer loop over neighborlists */
189 for(iidx=0; iidx<nri; iidx++)
191 /* Load shift vector for this list */
192 i_shift_offset = DIM*shiftidx[iidx];
194 /* Load limits for loop over neighbors */
195 j_index_start = jindex[iidx];
196 j_index_end = jindex[iidx+1];
198 /* Get outer coordinate index */
200 i_coord_offset = DIM*inr;
202 /* Load i particle coords and add shift vector */
203 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
204 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
206 fix0 = _mm_setzero_ps();
207 fiy0 = _mm_setzero_ps();
208 fiz0 = _mm_setzero_ps();
209 fix1 = _mm_setzero_ps();
210 fiy1 = _mm_setzero_ps();
211 fiz1 = _mm_setzero_ps();
212 fix2 = _mm_setzero_ps();
213 fiy2 = _mm_setzero_ps();
214 fiz2 = _mm_setzero_ps();
216 /* Reset potential sums */
217 velecsum = _mm_setzero_ps();
218 vvdwsum = _mm_setzero_ps();
220 /* Start inner kernel loop */
221 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
224 /* Get j neighbor index, and coordinate index */
229 j_coord_offsetA = DIM*jnrA;
230 j_coord_offsetB = DIM*jnrB;
231 j_coord_offsetC = DIM*jnrC;
232 j_coord_offsetD = DIM*jnrD;
234 /* load j atom coordinates */
235 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
236 x+j_coord_offsetC,x+j_coord_offsetD,
237 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
239 /* Calculate displacement vector */
240 dx00 = _mm_sub_ps(ix0,jx0);
241 dy00 = _mm_sub_ps(iy0,jy0);
242 dz00 = _mm_sub_ps(iz0,jz0);
243 dx01 = _mm_sub_ps(ix0,jx1);
244 dy01 = _mm_sub_ps(iy0,jy1);
245 dz01 = _mm_sub_ps(iz0,jz1);
246 dx02 = _mm_sub_ps(ix0,jx2);
247 dy02 = _mm_sub_ps(iy0,jy2);
248 dz02 = _mm_sub_ps(iz0,jz2);
249 dx10 = _mm_sub_ps(ix1,jx0);
250 dy10 = _mm_sub_ps(iy1,jy0);
251 dz10 = _mm_sub_ps(iz1,jz0);
252 dx11 = _mm_sub_ps(ix1,jx1);
253 dy11 = _mm_sub_ps(iy1,jy1);
254 dz11 = _mm_sub_ps(iz1,jz1);
255 dx12 = _mm_sub_ps(ix1,jx2);
256 dy12 = _mm_sub_ps(iy1,jy2);
257 dz12 = _mm_sub_ps(iz1,jz2);
258 dx20 = _mm_sub_ps(ix2,jx0);
259 dy20 = _mm_sub_ps(iy2,jy0);
260 dz20 = _mm_sub_ps(iz2,jz0);
261 dx21 = _mm_sub_ps(ix2,jx1);
262 dy21 = _mm_sub_ps(iy2,jy1);
263 dz21 = _mm_sub_ps(iz2,jz1);
264 dx22 = _mm_sub_ps(ix2,jx2);
265 dy22 = _mm_sub_ps(iy2,jy2);
266 dz22 = _mm_sub_ps(iz2,jz2);
268 /* Calculate squared distance and things based on it */
269 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
270 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
271 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
272 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
273 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
274 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
275 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
276 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
277 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
279 rinv00 = gmx_mm_invsqrt_ps(rsq00);
280 rinv01 = gmx_mm_invsqrt_ps(rsq01);
281 rinv02 = gmx_mm_invsqrt_ps(rsq02);
282 rinv10 = gmx_mm_invsqrt_ps(rsq10);
283 rinv11 = gmx_mm_invsqrt_ps(rsq11);
284 rinv12 = gmx_mm_invsqrt_ps(rsq12);
285 rinv20 = gmx_mm_invsqrt_ps(rsq20);
286 rinv21 = gmx_mm_invsqrt_ps(rsq21);
287 rinv22 = gmx_mm_invsqrt_ps(rsq22);
289 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
290 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
291 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
292 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
293 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
294 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
295 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
296 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
297 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
299 fjx0 = _mm_setzero_ps();
300 fjy0 = _mm_setzero_ps();
301 fjz0 = _mm_setzero_ps();
302 fjx1 = _mm_setzero_ps();
303 fjy1 = _mm_setzero_ps();
304 fjz1 = _mm_setzero_ps();
305 fjx2 = _mm_setzero_ps();
306 fjy2 = _mm_setzero_ps();
307 fjz2 = _mm_setzero_ps();
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 r00 = _mm_mul_ps(rsq00,rinv00);
315 /* Calculate table index by multiplying r with table scale and truncate to integer */
316 rt = _mm_mul_ps(r00,vftabscale);
317 vfitab = _mm_cvttps_epi32(rt);
318 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
319 vfitab = _mm_slli_epi32(vfitab,3);
321 /* EWALD ELECTROSTATICS */
323 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
324 ewrt = _mm_mul_ps(r00,ewtabscale);
325 ewitab = _mm_cvttps_epi32(ewrt);
326 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
327 ewitab = _mm_slli_epi32(ewitab,2);
328 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
329 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
330 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
331 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
332 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
333 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
334 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
335 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
336 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
338 /* CUBIC SPLINE TABLE DISPERSION */
339 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
340 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
341 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
342 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
343 _MM_TRANSPOSE4_PS(Y,F,G,H);
344 Heps = _mm_mul_ps(vfeps,H);
345 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
346 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
347 vvdw6 = _mm_mul_ps(c6_00,VV);
348 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
349 fvdw6 = _mm_mul_ps(c6_00,FF);
351 /* CUBIC SPLINE TABLE REPULSION */
352 vfitab = _mm_add_epi32(vfitab,ifour);
353 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
354 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
355 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
356 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
357 _MM_TRANSPOSE4_PS(Y,F,G,H);
358 Heps = _mm_mul_ps(vfeps,H);
359 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
360 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
361 vvdw12 = _mm_mul_ps(c12_00,VV);
362 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
363 fvdw12 = _mm_mul_ps(c12_00,FF);
364 vvdw = _mm_add_ps(vvdw12,vvdw6);
365 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velecsum = _mm_add_ps(velecsum,velec);
369 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
371 fscal = _mm_add_ps(felec,fvdw);
373 /* Calculate temporary vectorial force */
374 tx = _mm_mul_ps(fscal,dx00);
375 ty = _mm_mul_ps(fscal,dy00);
376 tz = _mm_mul_ps(fscal,dz00);
378 /* Update vectorial force */
379 fix0 = _mm_add_ps(fix0,tx);
380 fiy0 = _mm_add_ps(fiy0,ty);
381 fiz0 = _mm_add_ps(fiz0,tz);
383 fjx0 = _mm_add_ps(fjx0,tx);
384 fjy0 = _mm_add_ps(fjy0,ty);
385 fjz0 = _mm_add_ps(fjz0,tz);
387 /**************************
388 * CALCULATE INTERACTIONS *
389 **************************/
391 r01 = _mm_mul_ps(rsq01,rinv01);
393 /* EWALD ELECTROSTATICS */
395 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
396 ewrt = _mm_mul_ps(r01,ewtabscale);
397 ewitab = _mm_cvttps_epi32(ewrt);
398 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
399 ewitab = _mm_slli_epi32(ewitab,2);
400 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
401 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
402 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
403 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
404 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
405 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
406 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
407 velec = _mm_mul_ps(qq01,_mm_sub_ps(rinv01,velec));
408 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
410 /* Update potential sum for this i atom from the interaction with this j atom. */
411 velecsum = _mm_add_ps(velecsum,velec);
415 /* Calculate temporary vectorial force */
416 tx = _mm_mul_ps(fscal,dx01);
417 ty = _mm_mul_ps(fscal,dy01);
418 tz = _mm_mul_ps(fscal,dz01);
420 /* Update vectorial force */
421 fix0 = _mm_add_ps(fix0,tx);
422 fiy0 = _mm_add_ps(fiy0,ty);
423 fiz0 = _mm_add_ps(fiz0,tz);
425 fjx1 = _mm_add_ps(fjx1,tx);
426 fjy1 = _mm_add_ps(fjy1,ty);
427 fjz1 = _mm_add_ps(fjz1,tz);
429 /**************************
430 * CALCULATE INTERACTIONS *
431 **************************/
433 r02 = _mm_mul_ps(rsq02,rinv02);
435 /* EWALD ELECTROSTATICS */
437 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
438 ewrt = _mm_mul_ps(r02,ewtabscale);
439 ewitab = _mm_cvttps_epi32(ewrt);
440 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
441 ewitab = _mm_slli_epi32(ewitab,2);
442 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
443 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
444 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
445 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
446 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
447 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
448 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
449 velec = _mm_mul_ps(qq02,_mm_sub_ps(rinv02,velec));
450 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
452 /* Update potential sum for this i atom from the interaction with this j atom. */
453 velecsum = _mm_add_ps(velecsum,velec);
457 /* Calculate temporary vectorial force */
458 tx = _mm_mul_ps(fscal,dx02);
459 ty = _mm_mul_ps(fscal,dy02);
460 tz = _mm_mul_ps(fscal,dz02);
462 /* Update vectorial force */
463 fix0 = _mm_add_ps(fix0,tx);
464 fiy0 = _mm_add_ps(fiy0,ty);
465 fiz0 = _mm_add_ps(fiz0,tz);
467 fjx2 = _mm_add_ps(fjx2,tx);
468 fjy2 = _mm_add_ps(fjy2,ty);
469 fjz2 = _mm_add_ps(fjz2,tz);
471 /**************************
472 * CALCULATE INTERACTIONS *
473 **************************/
475 r10 = _mm_mul_ps(rsq10,rinv10);
477 /* EWALD ELECTROSTATICS */
479 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
480 ewrt = _mm_mul_ps(r10,ewtabscale);
481 ewitab = _mm_cvttps_epi32(ewrt);
482 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
483 ewitab = _mm_slli_epi32(ewitab,2);
484 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
485 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
486 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
487 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
488 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
489 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
490 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
491 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
492 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
494 /* Update potential sum for this i atom from the interaction with this j atom. */
495 velecsum = _mm_add_ps(velecsum,velec);
499 /* Calculate temporary vectorial force */
500 tx = _mm_mul_ps(fscal,dx10);
501 ty = _mm_mul_ps(fscal,dy10);
502 tz = _mm_mul_ps(fscal,dz10);
504 /* Update vectorial force */
505 fix1 = _mm_add_ps(fix1,tx);
506 fiy1 = _mm_add_ps(fiy1,ty);
507 fiz1 = _mm_add_ps(fiz1,tz);
509 fjx0 = _mm_add_ps(fjx0,tx);
510 fjy0 = _mm_add_ps(fjy0,ty);
511 fjz0 = _mm_add_ps(fjz0,tz);
513 /**************************
514 * CALCULATE INTERACTIONS *
515 **************************/
517 r11 = _mm_mul_ps(rsq11,rinv11);
519 /* EWALD ELECTROSTATICS */
521 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
522 ewrt = _mm_mul_ps(r11,ewtabscale);
523 ewitab = _mm_cvttps_epi32(ewrt);
524 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
525 ewitab = _mm_slli_epi32(ewitab,2);
526 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
527 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
528 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
529 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
530 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
531 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
532 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
533 velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
534 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
536 /* Update potential sum for this i atom from the interaction with this j atom. */
537 velecsum = _mm_add_ps(velecsum,velec);
541 /* Calculate temporary vectorial force */
542 tx = _mm_mul_ps(fscal,dx11);
543 ty = _mm_mul_ps(fscal,dy11);
544 tz = _mm_mul_ps(fscal,dz11);
546 /* Update vectorial force */
547 fix1 = _mm_add_ps(fix1,tx);
548 fiy1 = _mm_add_ps(fiy1,ty);
549 fiz1 = _mm_add_ps(fiz1,tz);
551 fjx1 = _mm_add_ps(fjx1,tx);
552 fjy1 = _mm_add_ps(fjy1,ty);
553 fjz1 = _mm_add_ps(fjz1,tz);
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 r12 = _mm_mul_ps(rsq12,rinv12);
561 /* EWALD ELECTROSTATICS */
563 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
564 ewrt = _mm_mul_ps(r12,ewtabscale);
565 ewitab = _mm_cvttps_epi32(ewrt);
566 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
567 ewitab = _mm_slli_epi32(ewitab,2);
568 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
569 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
570 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
571 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
572 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
573 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
574 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
575 velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
576 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
578 /* Update potential sum for this i atom from the interaction with this j atom. */
579 velecsum = _mm_add_ps(velecsum,velec);
583 /* Calculate temporary vectorial force */
584 tx = _mm_mul_ps(fscal,dx12);
585 ty = _mm_mul_ps(fscal,dy12);
586 tz = _mm_mul_ps(fscal,dz12);
588 /* Update vectorial force */
589 fix1 = _mm_add_ps(fix1,tx);
590 fiy1 = _mm_add_ps(fiy1,ty);
591 fiz1 = _mm_add_ps(fiz1,tz);
593 fjx2 = _mm_add_ps(fjx2,tx);
594 fjy2 = _mm_add_ps(fjy2,ty);
595 fjz2 = _mm_add_ps(fjz2,tz);
597 /**************************
598 * CALCULATE INTERACTIONS *
599 **************************/
601 r20 = _mm_mul_ps(rsq20,rinv20);
603 /* EWALD ELECTROSTATICS */
605 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
606 ewrt = _mm_mul_ps(r20,ewtabscale);
607 ewitab = _mm_cvttps_epi32(ewrt);
608 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
609 ewitab = _mm_slli_epi32(ewitab,2);
610 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
611 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
612 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
613 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
614 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
615 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
616 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
617 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
618 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
620 /* Update potential sum for this i atom from the interaction with this j atom. */
621 velecsum = _mm_add_ps(velecsum,velec);
625 /* Calculate temporary vectorial force */
626 tx = _mm_mul_ps(fscal,dx20);
627 ty = _mm_mul_ps(fscal,dy20);
628 tz = _mm_mul_ps(fscal,dz20);
630 /* Update vectorial force */
631 fix2 = _mm_add_ps(fix2,tx);
632 fiy2 = _mm_add_ps(fiy2,ty);
633 fiz2 = _mm_add_ps(fiz2,tz);
635 fjx0 = _mm_add_ps(fjx0,tx);
636 fjy0 = _mm_add_ps(fjy0,ty);
637 fjz0 = _mm_add_ps(fjz0,tz);
639 /**************************
640 * CALCULATE INTERACTIONS *
641 **************************/
643 r21 = _mm_mul_ps(rsq21,rinv21);
645 /* EWALD ELECTROSTATICS */
647 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
648 ewrt = _mm_mul_ps(r21,ewtabscale);
649 ewitab = _mm_cvttps_epi32(ewrt);
650 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
651 ewitab = _mm_slli_epi32(ewitab,2);
652 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
653 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
654 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
655 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
656 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
657 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
658 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
659 velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
660 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
662 /* Update potential sum for this i atom from the interaction with this j atom. */
663 velecsum = _mm_add_ps(velecsum,velec);
667 /* Calculate temporary vectorial force */
668 tx = _mm_mul_ps(fscal,dx21);
669 ty = _mm_mul_ps(fscal,dy21);
670 tz = _mm_mul_ps(fscal,dz21);
672 /* Update vectorial force */
673 fix2 = _mm_add_ps(fix2,tx);
674 fiy2 = _mm_add_ps(fiy2,ty);
675 fiz2 = _mm_add_ps(fiz2,tz);
677 fjx1 = _mm_add_ps(fjx1,tx);
678 fjy1 = _mm_add_ps(fjy1,ty);
679 fjz1 = _mm_add_ps(fjz1,tz);
681 /**************************
682 * CALCULATE INTERACTIONS *
683 **************************/
685 r22 = _mm_mul_ps(rsq22,rinv22);
687 /* EWALD ELECTROSTATICS */
689 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
690 ewrt = _mm_mul_ps(r22,ewtabscale);
691 ewitab = _mm_cvttps_epi32(ewrt);
692 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
693 ewitab = _mm_slli_epi32(ewitab,2);
694 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
695 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
696 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
697 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
698 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
699 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
700 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
701 velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
702 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
704 /* Update potential sum for this i atom from the interaction with this j atom. */
705 velecsum = _mm_add_ps(velecsum,velec);
709 /* Calculate temporary vectorial force */
710 tx = _mm_mul_ps(fscal,dx22);
711 ty = _mm_mul_ps(fscal,dy22);
712 tz = _mm_mul_ps(fscal,dz22);
714 /* Update vectorial force */
715 fix2 = _mm_add_ps(fix2,tx);
716 fiy2 = _mm_add_ps(fiy2,ty);
717 fiz2 = _mm_add_ps(fiz2,tz);
719 fjx2 = _mm_add_ps(fjx2,tx);
720 fjy2 = _mm_add_ps(fjy2,ty);
721 fjz2 = _mm_add_ps(fjz2,tz);
723 fjptrA = f+j_coord_offsetA;
724 fjptrB = f+j_coord_offsetB;
725 fjptrC = f+j_coord_offsetC;
726 fjptrD = f+j_coord_offsetD;
728 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
729 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
731 /* Inner loop uses 403 flops */
737 /* Get j neighbor index, and coordinate index */
738 jnrlistA = jjnr[jidx];
739 jnrlistB = jjnr[jidx+1];
740 jnrlistC = jjnr[jidx+2];
741 jnrlistD = jjnr[jidx+3];
742 /* Sign of each element will be negative for non-real atoms.
743 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
744 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
746 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
747 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
748 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
749 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
750 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
751 j_coord_offsetA = DIM*jnrA;
752 j_coord_offsetB = DIM*jnrB;
753 j_coord_offsetC = DIM*jnrC;
754 j_coord_offsetD = DIM*jnrD;
756 /* load j atom coordinates */
757 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
758 x+j_coord_offsetC,x+j_coord_offsetD,
759 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
761 /* Calculate displacement vector */
762 dx00 = _mm_sub_ps(ix0,jx0);
763 dy00 = _mm_sub_ps(iy0,jy0);
764 dz00 = _mm_sub_ps(iz0,jz0);
765 dx01 = _mm_sub_ps(ix0,jx1);
766 dy01 = _mm_sub_ps(iy0,jy1);
767 dz01 = _mm_sub_ps(iz0,jz1);
768 dx02 = _mm_sub_ps(ix0,jx2);
769 dy02 = _mm_sub_ps(iy0,jy2);
770 dz02 = _mm_sub_ps(iz0,jz2);
771 dx10 = _mm_sub_ps(ix1,jx0);
772 dy10 = _mm_sub_ps(iy1,jy0);
773 dz10 = _mm_sub_ps(iz1,jz0);
774 dx11 = _mm_sub_ps(ix1,jx1);
775 dy11 = _mm_sub_ps(iy1,jy1);
776 dz11 = _mm_sub_ps(iz1,jz1);
777 dx12 = _mm_sub_ps(ix1,jx2);
778 dy12 = _mm_sub_ps(iy1,jy2);
779 dz12 = _mm_sub_ps(iz1,jz2);
780 dx20 = _mm_sub_ps(ix2,jx0);
781 dy20 = _mm_sub_ps(iy2,jy0);
782 dz20 = _mm_sub_ps(iz2,jz0);
783 dx21 = _mm_sub_ps(ix2,jx1);
784 dy21 = _mm_sub_ps(iy2,jy1);
785 dz21 = _mm_sub_ps(iz2,jz1);
786 dx22 = _mm_sub_ps(ix2,jx2);
787 dy22 = _mm_sub_ps(iy2,jy2);
788 dz22 = _mm_sub_ps(iz2,jz2);
790 /* Calculate squared distance and things based on it */
791 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
792 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
793 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
794 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
795 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
796 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
797 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
798 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
799 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
801 rinv00 = gmx_mm_invsqrt_ps(rsq00);
802 rinv01 = gmx_mm_invsqrt_ps(rsq01);
803 rinv02 = gmx_mm_invsqrt_ps(rsq02);
804 rinv10 = gmx_mm_invsqrt_ps(rsq10);
805 rinv11 = gmx_mm_invsqrt_ps(rsq11);
806 rinv12 = gmx_mm_invsqrt_ps(rsq12);
807 rinv20 = gmx_mm_invsqrt_ps(rsq20);
808 rinv21 = gmx_mm_invsqrt_ps(rsq21);
809 rinv22 = gmx_mm_invsqrt_ps(rsq22);
811 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
812 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
813 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
814 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
815 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
816 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
817 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
818 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
819 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
821 fjx0 = _mm_setzero_ps();
822 fjy0 = _mm_setzero_ps();
823 fjz0 = _mm_setzero_ps();
824 fjx1 = _mm_setzero_ps();
825 fjy1 = _mm_setzero_ps();
826 fjz1 = _mm_setzero_ps();
827 fjx2 = _mm_setzero_ps();
828 fjy2 = _mm_setzero_ps();
829 fjz2 = _mm_setzero_ps();
831 /**************************
832 * CALCULATE INTERACTIONS *
833 **************************/
835 r00 = _mm_mul_ps(rsq00,rinv00);
836 r00 = _mm_andnot_ps(dummy_mask,r00);
838 /* Calculate table index by multiplying r with table scale and truncate to integer */
839 rt = _mm_mul_ps(r00,vftabscale);
840 vfitab = _mm_cvttps_epi32(rt);
841 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
842 vfitab = _mm_slli_epi32(vfitab,3);
844 /* EWALD ELECTROSTATICS */
846 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
847 ewrt = _mm_mul_ps(r00,ewtabscale);
848 ewitab = _mm_cvttps_epi32(ewrt);
849 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
850 ewitab = _mm_slli_epi32(ewitab,2);
851 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
852 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
853 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
854 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
855 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
856 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
857 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
858 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
859 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
861 /* CUBIC SPLINE TABLE DISPERSION */
862 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
863 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
864 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
865 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
866 _MM_TRANSPOSE4_PS(Y,F,G,H);
867 Heps = _mm_mul_ps(vfeps,H);
868 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
869 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
870 vvdw6 = _mm_mul_ps(c6_00,VV);
871 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
872 fvdw6 = _mm_mul_ps(c6_00,FF);
874 /* CUBIC SPLINE TABLE REPULSION */
875 vfitab = _mm_add_epi32(vfitab,ifour);
876 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
877 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
878 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
879 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
880 _MM_TRANSPOSE4_PS(Y,F,G,H);
881 Heps = _mm_mul_ps(vfeps,H);
882 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
883 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
884 vvdw12 = _mm_mul_ps(c12_00,VV);
885 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
886 fvdw12 = _mm_mul_ps(c12_00,FF);
887 vvdw = _mm_add_ps(vvdw12,vvdw6);
888 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
890 /* Update potential sum for this i atom from the interaction with this j atom. */
891 velec = _mm_andnot_ps(dummy_mask,velec);
892 velecsum = _mm_add_ps(velecsum,velec);
893 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
894 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
896 fscal = _mm_add_ps(felec,fvdw);
898 fscal = _mm_andnot_ps(dummy_mask,fscal);
900 /* Calculate temporary vectorial force */
901 tx = _mm_mul_ps(fscal,dx00);
902 ty = _mm_mul_ps(fscal,dy00);
903 tz = _mm_mul_ps(fscal,dz00);
905 /* Update vectorial force */
906 fix0 = _mm_add_ps(fix0,tx);
907 fiy0 = _mm_add_ps(fiy0,ty);
908 fiz0 = _mm_add_ps(fiz0,tz);
910 fjx0 = _mm_add_ps(fjx0,tx);
911 fjy0 = _mm_add_ps(fjy0,ty);
912 fjz0 = _mm_add_ps(fjz0,tz);
914 /**************************
915 * CALCULATE INTERACTIONS *
916 **************************/
918 r01 = _mm_mul_ps(rsq01,rinv01);
919 r01 = _mm_andnot_ps(dummy_mask,r01);
921 /* EWALD ELECTROSTATICS */
923 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
924 ewrt = _mm_mul_ps(r01,ewtabscale);
925 ewitab = _mm_cvttps_epi32(ewrt);
926 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
927 ewitab = _mm_slli_epi32(ewitab,2);
928 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
929 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
930 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
931 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
932 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
933 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
934 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
935 velec = _mm_mul_ps(qq01,_mm_sub_ps(rinv01,velec));
936 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
938 /* Update potential sum for this i atom from the interaction with this j atom. */
939 velec = _mm_andnot_ps(dummy_mask,velec);
940 velecsum = _mm_add_ps(velecsum,velec);
944 fscal = _mm_andnot_ps(dummy_mask,fscal);
946 /* Calculate temporary vectorial force */
947 tx = _mm_mul_ps(fscal,dx01);
948 ty = _mm_mul_ps(fscal,dy01);
949 tz = _mm_mul_ps(fscal,dz01);
951 /* Update vectorial force */
952 fix0 = _mm_add_ps(fix0,tx);
953 fiy0 = _mm_add_ps(fiy0,ty);
954 fiz0 = _mm_add_ps(fiz0,tz);
956 fjx1 = _mm_add_ps(fjx1,tx);
957 fjy1 = _mm_add_ps(fjy1,ty);
958 fjz1 = _mm_add_ps(fjz1,tz);
960 /**************************
961 * CALCULATE INTERACTIONS *
962 **************************/
964 r02 = _mm_mul_ps(rsq02,rinv02);
965 r02 = _mm_andnot_ps(dummy_mask,r02);
967 /* EWALD ELECTROSTATICS */
969 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
970 ewrt = _mm_mul_ps(r02,ewtabscale);
971 ewitab = _mm_cvttps_epi32(ewrt);
972 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
973 ewitab = _mm_slli_epi32(ewitab,2);
974 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
975 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
976 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
977 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
978 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
979 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
980 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
981 velec = _mm_mul_ps(qq02,_mm_sub_ps(rinv02,velec));
982 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
984 /* Update potential sum for this i atom from the interaction with this j atom. */
985 velec = _mm_andnot_ps(dummy_mask,velec);
986 velecsum = _mm_add_ps(velecsum,velec);
990 fscal = _mm_andnot_ps(dummy_mask,fscal);
992 /* Calculate temporary vectorial force */
993 tx = _mm_mul_ps(fscal,dx02);
994 ty = _mm_mul_ps(fscal,dy02);
995 tz = _mm_mul_ps(fscal,dz02);
997 /* Update vectorial force */
998 fix0 = _mm_add_ps(fix0,tx);
999 fiy0 = _mm_add_ps(fiy0,ty);
1000 fiz0 = _mm_add_ps(fiz0,tz);
1002 fjx2 = _mm_add_ps(fjx2,tx);
1003 fjy2 = _mm_add_ps(fjy2,ty);
1004 fjz2 = _mm_add_ps(fjz2,tz);
1006 /**************************
1007 * CALCULATE INTERACTIONS *
1008 **************************/
1010 r10 = _mm_mul_ps(rsq10,rinv10);
1011 r10 = _mm_andnot_ps(dummy_mask,r10);
1013 /* EWALD ELECTROSTATICS */
1015 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1016 ewrt = _mm_mul_ps(r10,ewtabscale);
1017 ewitab = _mm_cvttps_epi32(ewrt);
1018 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1019 ewitab = _mm_slli_epi32(ewitab,2);
1020 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1021 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1022 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1023 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1024 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1025 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1026 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1027 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1028 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1030 /* Update potential sum for this i atom from the interaction with this j atom. */
1031 velec = _mm_andnot_ps(dummy_mask,velec);
1032 velecsum = _mm_add_ps(velecsum,velec);
1036 fscal = _mm_andnot_ps(dummy_mask,fscal);
1038 /* Calculate temporary vectorial force */
1039 tx = _mm_mul_ps(fscal,dx10);
1040 ty = _mm_mul_ps(fscal,dy10);
1041 tz = _mm_mul_ps(fscal,dz10);
1043 /* Update vectorial force */
1044 fix1 = _mm_add_ps(fix1,tx);
1045 fiy1 = _mm_add_ps(fiy1,ty);
1046 fiz1 = _mm_add_ps(fiz1,tz);
1048 fjx0 = _mm_add_ps(fjx0,tx);
1049 fjy0 = _mm_add_ps(fjy0,ty);
1050 fjz0 = _mm_add_ps(fjz0,tz);
1052 /**************************
1053 * CALCULATE INTERACTIONS *
1054 **************************/
1056 r11 = _mm_mul_ps(rsq11,rinv11);
1057 r11 = _mm_andnot_ps(dummy_mask,r11);
1059 /* EWALD ELECTROSTATICS */
1061 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1062 ewrt = _mm_mul_ps(r11,ewtabscale);
1063 ewitab = _mm_cvttps_epi32(ewrt);
1064 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1065 ewitab = _mm_slli_epi32(ewitab,2);
1066 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1067 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1068 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1069 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1070 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1071 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1072 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1073 velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
1074 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1076 /* Update potential sum for this i atom from the interaction with this j atom. */
1077 velec = _mm_andnot_ps(dummy_mask,velec);
1078 velecsum = _mm_add_ps(velecsum,velec);
1082 fscal = _mm_andnot_ps(dummy_mask,fscal);
1084 /* Calculate temporary vectorial force */
1085 tx = _mm_mul_ps(fscal,dx11);
1086 ty = _mm_mul_ps(fscal,dy11);
1087 tz = _mm_mul_ps(fscal,dz11);
1089 /* Update vectorial force */
1090 fix1 = _mm_add_ps(fix1,tx);
1091 fiy1 = _mm_add_ps(fiy1,ty);
1092 fiz1 = _mm_add_ps(fiz1,tz);
1094 fjx1 = _mm_add_ps(fjx1,tx);
1095 fjy1 = _mm_add_ps(fjy1,ty);
1096 fjz1 = _mm_add_ps(fjz1,tz);
1098 /**************************
1099 * CALCULATE INTERACTIONS *
1100 **************************/
1102 r12 = _mm_mul_ps(rsq12,rinv12);
1103 r12 = _mm_andnot_ps(dummy_mask,r12);
1105 /* EWALD ELECTROSTATICS */
1107 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1108 ewrt = _mm_mul_ps(r12,ewtabscale);
1109 ewitab = _mm_cvttps_epi32(ewrt);
1110 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1111 ewitab = _mm_slli_epi32(ewitab,2);
1112 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1113 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1114 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1115 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1116 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1117 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1118 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1119 velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
1120 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
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,dx12);
1132 ty = _mm_mul_ps(fscal,dy12);
1133 tz = _mm_mul_ps(fscal,dz12);
1135 /* Update vectorial force */
1136 fix1 = _mm_add_ps(fix1,tx);
1137 fiy1 = _mm_add_ps(fiy1,ty);
1138 fiz1 = _mm_add_ps(fiz1,tz);
1140 fjx2 = _mm_add_ps(fjx2,tx);
1141 fjy2 = _mm_add_ps(fjy2,ty);
1142 fjz2 = _mm_add_ps(fjz2,tz);
1144 /**************************
1145 * CALCULATE INTERACTIONS *
1146 **************************/
1148 r20 = _mm_mul_ps(rsq20,rinv20);
1149 r20 = _mm_andnot_ps(dummy_mask,r20);
1151 /* EWALD ELECTROSTATICS */
1153 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1154 ewrt = _mm_mul_ps(r20,ewtabscale);
1155 ewitab = _mm_cvttps_epi32(ewrt);
1156 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1157 ewitab = _mm_slli_epi32(ewitab,2);
1158 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1159 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1160 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1161 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1162 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1163 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1164 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1165 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1166 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1168 /* Update potential sum for this i atom from the interaction with this j atom. */
1169 velec = _mm_andnot_ps(dummy_mask,velec);
1170 velecsum = _mm_add_ps(velecsum,velec);
1174 fscal = _mm_andnot_ps(dummy_mask,fscal);
1176 /* Calculate temporary vectorial force */
1177 tx = _mm_mul_ps(fscal,dx20);
1178 ty = _mm_mul_ps(fscal,dy20);
1179 tz = _mm_mul_ps(fscal,dz20);
1181 /* Update vectorial force */
1182 fix2 = _mm_add_ps(fix2,tx);
1183 fiy2 = _mm_add_ps(fiy2,ty);
1184 fiz2 = _mm_add_ps(fiz2,tz);
1186 fjx0 = _mm_add_ps(fjx0,tx);
1187 fjy0 = _mm_add_ps(fjy0,ty);
1188 fjz0 = _mm_add_ps(fjz0,tz);
1190 /**************************
1191 * CALCULATE INTERACTIONS *
1192 **************************/
1194 r21 = _mm_mul_ps(rsq21,rinv21);
1195 r21 = _mm_andnot_ps(dummy_mask,r21);
1197 /* EWALD ELECTROSTATICS */
1199 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1200 ewrt = _mm_mul_ps(r21,ewtabscale);
1201 ewitab = _mm_cvttps_epi32(ewrt);
1202 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1203 ewitab = _mm_slli_epi32(ewitab,2);
1204 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1205 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1206 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1207 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1208 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1209 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1210 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1211 velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
1212 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1214 /* Update potential sum for this i atom from the interaction with this j atom. */
1215 velec = _mm_andnot_ps(dummy_mask,velec);
1216 velecsum = _mm_add_ps(velecsum,velec);
1220 fscal = _mm_andnot_ps(dummy_mask,fscal);
1222 /* Calculate temporary vectorial force */
1223 tx = _mm_mul_ps(fscal,dx21);
1224 ty = _mm_mul_ps(fscal,dy21);
1225 tz = _mm_mul_ps(fscal,dz21);
1227 /* Update vectorial force */
1228 fix2 = _mm_add_ps(fix2,tx);
1229 fiy2 = _mm_add_ps(fiy2,ty);
1230 fiz2 = _mm_add_ps(fiz2,tz);
1232 fjx1 = _mm_add_ps(fjx1,tx);
1233 fjy1 = _mm_add_ps(fjy1,ty);
1234 fjz1 = _mm_add_ps(fjz1,tz);
1236 /**************************
1237 * CALCULATE INTERACTIONS *
1238 **************************/
1240 r22 = _mm_mul_ps(rsq22,rinv22);
1241 r22 = _mm_andnot_ps(dummy_mask,r22);
1243 /* EWALD ELECTROSTATICS */
1245 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1246 ewrt = _mm_mul_ps(r22,ewtabscale);
1247 ewitab = _mm_cvttps_epi32(ewrt);
1248 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1249 ewitab = _mm_slli_epi32(ewitab,2);
1250 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1251 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1252 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1253 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1254 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1255 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1256 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1257 velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
1258 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1260 /* Update potential sum for this i atom from the interaction with this j atom. */
1261 velec = _mm_andnot_ps(dummy_mask,velec);
1262 velecsum = _mm_add_ps(velecsum,velec);
1266 fscal = _mm_andnot_ps(dummy_mask,fscal);
1268 /* Calculate temporary vectorial force */
1269 tx = _mm_mul_ps(fscal,dx22);
1270 ty = _mm_mul_ps(fscal,dy22);
1271 tz = _mm_mul_ps(fscal,dz22);
1273 /* Update vectorial force */
1274 fix2 = _mm_add_ps(fix2,tx);
1275 fiy2 = _mm_add_ps(fiy2,ty);
1276 fiz2 = _mm_add_ps(fiz2,tz);
1278 fjx2 = _mm_add_ps(fjx2,tx);
1279 fjy2 = _mm_add_ps(fjy2,ty);
1280 fjz2 = _mm_add_ps(fjz2,tz);
1282 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1283 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1284 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1285 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1287 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1288 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1290 /* Inner loop uses 412 flops */
1293 /* End of innermost loop */
1295 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1296 f+i_coord_offset,fshift+i_shift_offset);
1299 /* Update potential energies */
1300 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1301 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1303 /* Increment number of inner iterations */
1304 inneriter += j_index_end - j_index_start;
1306 /* Outer loop uses 20 flops */
1309 /* Increment number of outer iterations */
1312 /* Update outer/inner flops */
1314 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*412);
1317 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_sse2_single
1318 * Electrostatics interaction: Ewald
1319 * VdW interaction: CubicSplineTable
1320 * Geometry: Water3-Water3
1321 * Calculate force/pot: Force
1324 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_sse2_single
1325 (t_nblist * gmx_restrict nlist,
1326 rvec * gmx_restrict xx,
1327 rvec * gmx_restrict ff,
1328 t_forcerec * gmx_restrict fr,
1329 t_mdatoms * gmx_restrict mdatoms,
1330 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1331 t_nrnb * gmx_restrict nrnb)
1333 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1334 * just 0 for non-waters.
1335 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1336 * jnr indices corresponding to data put in the four positions in the SIMD register.
1338 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1339 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1340 int jnrA,jnrB,jnrC,jnrD;
1341 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1342 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1343 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1344 real rcutoff_scalar;
1345 real *shiftvec,*fshift,*x,*f;
1346 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1347 real scratch[4*DIM];
1348 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1350 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1352 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1354 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1355 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1356 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1357 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1358 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1359 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1360 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1361 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1362 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1363 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1364 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1365 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1366 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1367 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1368 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1369 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1370 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1373 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1376 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1377 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1379 __m128i ifour = _mm_set1_epi32(4);
1380 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1383 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1385 __m128 dummy_mask,cutoff_mask;
1386 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1387 __m128 one = _mm_set1_ps(1.0);
1388 __m128 two = _mm_set1_ps(2.0);
1394 jindex = nlist->jindex;
1396 shiftidx = nlist->shift;
1398 shiftvec = fr->shift_vec[0];
1399 fshift = fr->fshift[0];
1400 facel = _mm_set1_ps(fr->epsfac);
1401 charge = mdatoms->chargeA;
1402 nvdwtype = fr->ntype;
1403 vdwparam = fr->nbfp;
1404 vdwtype = mdatoms->typeA;
1406 vftab = kernel_data->table_vdw->data;
1407 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1409 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1410 ewtab = fr->ic->tabq_coul_F;
1411 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1412 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1414 /* Setup water-specific parameters */
1415 inr = nlist->iinr[0];
1416 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1417 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1418 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1419 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1421 jq0 = _mm_set1_ps(charge[inr+0]);
1422 jq1 = _mm_set1_ps(charge[inr+1]);
1423 jq2 = _mm_set1_ps(charge[inr+2]);
1424 vdwjidx0A = 2*vdwtype[inr+0];
1425 qq00 = _mm_mul_ps(iq0,jq0);
1426 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1427 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1428 qq01 = _mm_mul_ps(iq0,jq1);
1429 qq02 = _mm_mul_ps(iq0,jq2);
1430 qq10 = _mm_mul_ps(iq1,jq0);
1431 qq11 = _mm_mul_ps(iq1,jq1);
1432 qq12 = _mm_mul_ps(iq1,jq2);
1433 qq20 = _mm_mul_ps(iq2,jq0);
1434 qq21 = _mm_mul_ps(iq2,jq1);
1435 qq22 = _mm_mul_ps(iq2,jq2);
1437 /* Avoid stupid compiler warnings */
1438 jnrA = jnrB = jnrC = jnrD = 0;
1439 j_coord_offsetA = 0;
1440 j_coord_offsetB = 0;
1441 j_coord_offsetC = 0;
1442 j_coord_offsetD = 0;
1447 for(iidx=0;iidx<4*DIM;iidx++)
1449 scratch[iidx] = 0.0;
1452 /* Start outer loop over neighborlists */
1453 for(iidx=0; iidx<nri; iidx++)
1455 /* Load shift vector for this list */
1456 i_shift_offset = DIM*shiftidx[iidx];
1458 /* Load limits for loop over neighbors */
1459 j_index_start = jindex[iidx];
1460 j_index_end = jindex[iidx+1];
1462 /* Get outer coordinate index */
1464 i_coord_offset = DIM*inr;
1466 /* Load i particle coords and add shift vector */
1467 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1468 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1470 fix0 = _mm_setzero_ps();
1471 fiy0 = _mm_setzero_ps();
1472 fiz0 = _mm_setzero_ps();
1473 fix1 = _mm_setzero_ps();
1474 fiy1 = _mm_setzero_ps();
1475 fiz1 = _mm_setzero_ps();
1476 fix2 = _mm_setzero_ps();
1477 fiy2 = _mm_setzero_ps();
1478 fiz2 = _mm_setzero_ps();
1480 /* Start inner kernel loop */
1481 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1484 /* Get j neighbor index, and coordinate index */
1486 jnrB = jjnr[jidx+1];
1487 jnrC = jjnr[jidx+2];
1488 jnrD = jjnr[jidx+3];
1489 j_coord_offsetA = DIM*jnrA;
1490 j_coord_offsetB = DIM*jnrB;
1491 j_coord_offsetC = DIM*jnrC;
1492 j_coord_offsetD = DIM*jnrD;
1494 /* load j atom coordinates */
1495 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1496 x+j_coord_offsetC,x+j_coord_offsetD,
1497 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1499 /* Calculate displacement vector */
1500 dx00 = _mm_sub_ps(ix0,jx0);
1501 dy00 = _mm_sub_ps(iy0,jy0);
1502 dz00 = _mm_sub_ps(iz0,jz0);
1503 dx01 = _mm_sub_ps(ix0,jx1);
1504 dy01 = _mm_sub_ps(iy0,jy1);
1505 dz01 = _mm_sub_ps(iz0,jz1);
1506 dx02 = _mm_sub_ps(ix0,jx2);
1507 dy02 = _mm_sub_ps(iy0,jy2);
1508 dz02 = _mm_sub_ps(iz0,jz2);
1509 dx10 = _mm_sub_ps(ix1,jx0);
1510 dy10 = _mm_sub_ps(iy1,jy0);
1511 dz10 = _mm_sub_ps(iz1,jz0);
1512 dx11 = _mm_sub_ps(ix1,jx1);
1513 dy11 = _mm_sub_ps(iy1,jy1);
1514 dz11 = _mm_sub_ps(iz1,jz1);
1515 dx12 = _mm_sub_ps(ix1,jx2);
1516 dy12 = _mm_sub_ps(iy1,jy2);
1517 dz12 = _mm_sub_ps(iz1,jz2);
1518 dx20 = _mm_sub_ps(ix2,jx0);
1519 dy20 = _mm_sub_ps(iy2,jy0);
1520 dz20 = _mm_sub_ps(iz2,jz0);
1521 dx21 = _mm_sub_ps(ix2,jx1);
1522 dy21 = _mm_sub_ps(iy2,jy1);
1523 dz21 = _mm_sub_ps(iz2,jz1);
1524 dx22 = _mm_sub_ps(ix2,jx2);
1525 dy22 = _mm_sub_ps(iy2,jy2);
1526 dz22 = _mm_sub_ps(iz2,jz2);
1528 /* Calculate squared distance and things based on it */
1529 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1530 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1531 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1532 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1533 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1534 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1535 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1536 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1537 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1539 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1540 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1541 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1542 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1543 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1544 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1545 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1546 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1547 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1549 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1550 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1551 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1552 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1553 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1554 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1555 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1556 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1557 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1559 fjx0 = _mm_setzero_ps();
1560 fjy0 = _mm_setzero_ps();
1561 fjz0 = _mm_setzero_ps();
1562 fjx1 = _mm_setzero_ps();
1563 fjy1 = _mm_setzero_ps();
1564 fjz1 = _mm_setzero_ps();
1565 fjx2 = _mm_setzero_ps();
1566 fjy2 = _mm_setzero_ps();
1567 fjz2 = _mm_setzero_ps();
1569 /**************************
1570 * CALCULATE INTERACTIONS *
1571 **************************/
1573 r00 = _mm_mul_ps(rsq00,rinv00);
1575 /* Calculate table index by multiplying r with table scale and truncate to integer */
1576 rt = _mm_mul_ps(r00,vftabscale);
1577 vfitab = _mm_cvttps_epi32(rt);
1578 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1579 vfitab = _mm_slli_epi32(vfitab,3);
1581 /* EWALD ELECTROSTATICS */
1583 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1584 ewrt = _mm_mul_ps(r00,ewtabscale);
1585 ewitab = _mm_cvttps_epi32(ewrt);
1586 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1587 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1588 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1590 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1591 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1593 /* CUBIC SPLINE TABLE DISPERSION */
1594 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1595 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1596 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1597 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1598 _MM_TRANSPOSE4_PS(Y,F,G,H);
1599 Heps = _mm_mul_ps(vfeps,H);
1600 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1601 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1602 fvdw6 = _mm_mul_ps(c6_00,FF);
1604 /* CUBIC SPLINE TABLE REPULSION */
1605 vfitab = _mm_add_epi32(vfitab,ifour);
1606 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1607 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1608 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1609 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1610 _MM_TRANSPOSE4_PS(Y,F,G,H);
1611 Heps = _mm_mul_ps(vfeps,H);
1612 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1613 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1614 fvdw12 = _mm_mul_ps(c12_00,FF);
1615 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1617 fscal = _mm_add_ps(felec,fvdw);
1619 /* Calculate temporary vectorial force */
1620 tx = _mm_mul_ps(fscal,dx00);
1621 ty = _mm_mul_ps(fscal,dy00);
1622 tz = _mm_mul_ps(fscal,dz00);
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 fjx0 = _mm_add_ps(fjx0,tx);
1630 fjy0 = _mm_add_ps(fjy0,ty);
1631 fjz0 = _mm_add_ps(fjz0,tz);
1633 /**************************
1634 * CALCULATE INTERACTIONS *
1635 **************************/
1637 r01 = _mm_mul_ps(rsq01,rinv01);
1639 /* EWALD ELECTROSTATICS */
1641 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1642 ewrt = _mm_mul_ps(r01,ewtabscale);
1643 ewitab = _mm_cvttps_epi32(ewrt);
1644 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1645 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1646 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1648 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1649 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1653 /* Calculate temporary vectorial force */
1654 tx = _mm_mul_ps(fscal,dx01);
1655 ty = _mm_mul_ps(fscal,dy01);
1656 tz = _mm_mul_ps(fscal,dz01);
1658 /* Update vectorial force */
1659 fix0 = _mm_add_ps(fix0,tx);
1660 fiy0 = _mm_add_ps(fiy0,ty);
1661 fiz0 = _mm_add_ps(fiz0,tz);
1663 fjx1 = _mm_add_ps(fjx1,tx);
1664 fjy1 = _mm_add_ps(fjy1,ty);
1665 fjz1 = _mm_add_ps(fjz1,tz);
1667 /**************************
1668 * CALCULATE INTERACTIONS *
1669 **************************/
1671 r02 = _mm_mul_ps(rsq02,rinv02);
1673 /* EWALD ELECTROSTATICS */
1675 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1676 ewrt = _mm_mul_ps(r02,ewtabscale);
1677 ewitab = _mm_cvttps_epi32(ewrt);
1678 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1679 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1680 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1682 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1683 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1687 /* Calculate temporary vectorial force */
1688 tx = _mm_mul_ps(fscal,dx02);
1689 ty = _mm_mul_ps(fscal,dy02);
1690 tz = _mm_mul_ps(fscal,dz02);
1692 /* Update vectorial force */
1693 fix0 = _mm_add_ps(fix0,tx);
1694 fiy0 = _mm_add_ps(fiy0,ty);
1695 fiz0 = _mm_add_ps(fiz0,tz);
1697 fjx2 = _mm_add_ps(fjx2,tx);
1698 fjy2 = _mm_add_ps(fjy2,ty);
1699 fjz2 = _mm_add_ps(fjz2,tz);
1701 /**************************
1702 * CALCULATE INTERACTIONS *
1703 **************************/
1705 r10 = _mm_mul_ps(rsq10,rinv10);
1707 /* EWALD ELECTROSTATICS */
1709 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1710 ewrt = _mm_mul_ps(r10,ewtabscale);
1711 ewitab = _mm_cvttps_epi32(ewrt);
1712 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1713 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1714 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1716 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1717 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1721 /* Calculate temporary vectorial force */
1722 tx = _mm_mul_ps(fscal,dx10);
1723 ty = _mm_mul_ps(fscal,dy10);
1724 tz = _mm_mul_ps(fscal,dz10);
1726 /* Update vectorial force */
1727 fix1 = _mm_add_ps(fix1,tx);
1728 fiy1 = _mm_add_ps(fiy1,ty);
1729 fiz1 = _mm_add_ps(fiz1,tz);
1731 fjx0 = _mm_add_ps(fjx0,tx);
1732 fjy0 = _mm_add_ps(fjy0,ty);
1733 fjz0 = _mm_add_ps(fjz0,tz);
1735 /**************************
1736 * CALCULATE INTERACTIONS *
1737 **************************/
1739 r11 = _mm_mul_ps(rsq11,rinv11);
1741 /* EWALD ELECTROSTATICS */
1743 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1744 ewrt = _mm_mul_ps(r11,ewtabscale);
1745 ewitab = _mm_cvttps_epi32(ewrt);
1746 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1747 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1748 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1750 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1751 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
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 /* EWALD ELECTROSTATICS */
1777 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1778 ewrt = _mm_mul_ps(r12,ewtabscale);
1779 ewitab = _mm_cvttps_epi32(ewrt);
1780 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1781 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1782 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1784 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1785 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1789 /* Calculate temporary vectorial force */
1790 tx = _mm_mul_ps(fscal,dx12);
1791 ty = _mm_mul_ps(fscal,dy12);
1792 tz = _mm_mul_ps(fscal,dz12);
1794 /* Update vectorial force */
1795 fix1 = _mm_add_ps(fix1,tx);
1796 fiy1 = _mm_add_ps(fiy1,ty);
1797 fiz1 = _mm_add_ps(fiz1,tz);
1799 fjx2 = _mm_add_ps(fjx2,tx);
1800 fjy2 = _mm_add_ps(fjy2,ty);
1801 fjz2 = _mm_add_ps(fjz2,tz);
1803 /**************************
1804 * CALCULATE INTERACTIONS *
1805 **************************/
1807 r20 = _mm_mul_ps(rsq20,rinv20);
1809 /* EWALD ELECTROSTATICS */
1811 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1812 ewrt = _mm_mul_ps(r20,ewtabscale);
1813 ewitab = _mm_cvttps_epi32(ewrt);
1814 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1815 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1816 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1818 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1819 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1823 /* Calculate temporary vectorial force */
1824 tx = _mm_mul_ps(fscal,dx20);
1825 ty = _mm_mul_ps(fscal,dy20);
1826 tz = _mm_mul_ps(fscal,dz20);
1828 /* Update vectorial force */
1829 fix2 = _mm_add_ps(fix2,tx);
1830 fiy2 = _mm_add_ps(fiy2,ty);
1831 fiz2 = _mm_add_ps(fiz2,tz);
1833 fjx0 = _mm_add_ps(fjx0,tx);
1834 fjy0 = _mm_add_ps(fjy0,ty);
1835 fjz0 = _mm_add_ps(fjz0,tz);
1837 /**************************
1838 * CALCULATE INTERACTIONS *
1839 **************************/
1841 r21 = _mm_mul_ps(rsq21,rinv21);
1843 /* EWALD ELECTROSTATICS */
1845 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1846 ewrt = _mm_mul_ps(r21,ewtabscale);
1847 ewitab = _mm_cvttps_epi32(ewrt);
1848 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1849 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1850 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1852 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1853 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1857 /* Calculate temporary vectorial force */
1858 tx = _mm_mul_ps(fscal,dx21);
1859 ty = _mm_mul_ps(fscal,dy21);
1860 tz = _mm_mul_ps(fscal,dz21);
1862 /* Update vectorial force */
1863 fix2 = _mm_add_ps(fix2,tx);
1864 fiy2 = _mm_add_ps(fiy2,ty);
1865 fiz2 = _mm_add_ps(fiz2,tz);
1867 fjx1 = _mm_add_ps(fjx1,tx);
1868 fjy1 = _mm_add_ps(fjy1,ty);
1869 fjz1 = _mm_add_ps(fjz1,tz);
1871 /**************************
1872 * CALCULATE INTERACTIONS *
1873 **************************/
1875 r22 = _mm_mul_ps(rsq22,rinv22);
1877 /* EWALD ELECTROSTATICS */
1879 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1880 ewrt = _mm_mul_ps(r22,ewtabscale);
1881 ewitab = _mm_cvttps_epi32(ewrt);
1882 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1883 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1884 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1886 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1887 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1891 /* Calculate temporary vectorial force */
1892 tx = _mm_mul_ps(fscal,dx22);
1893 ty = _mm_mul_ps(fscal,dy22);
1894 tz = _mm_mul_ps(fscal,dz22);
1896 /* Update vectorial force */
1897 fix2 = _mm_add_ps(fix2,tx);
1898 fiy2 = _mm_add_ps(fiy2,ty);
1899 fiz2 = _mm_add_ps(fiz2,tz);
1901 fjx2 = _mm_add_ps(fjx2,tx);
1902 fjy2 = _mm_add_ps(fjy2,ty);
1903 fjz2 = _mm_add_ps(fjz2,tz);
1905 fjptrA = f+j_coord_offsetA;
1906 fjptrB = f+j_coord_offsetB;
1907 fjptrC = f+j_coord_offsetC;
1908 fjptrD = f+j_coord_offsetD;
1910 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1911 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1913 /* Inner loop uses 350 flops */
1916 if(jidx<j_index_end)
1919 /* Get j neighbor index, and coordinate index */
1920 jnrlistA = jjnr[jidx];
1921 jnrlistB = jjnr[jidx+1];
1922 jnrlistC = jjnr[jidx+2];
1923 jnrlistD = jjnr[jidx+3];
1924 /* Sign of each element will be negative for non-real atoms.
1925 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1926 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1928 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1929 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1930 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1931 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1932 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1933 j_coord_offsetA = DIM*jnrA;
1934 j_coord_offsetB = DIM*jnrB;
1935 j_coord_offsetC = DIM*jnrC;
1936 j_coord_offsetD = DIM*jnrD;
1938 /* load j atom coordinates */
1939 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1940 x+j_coord_offsetC,x+j_coord_offsetD,
1941 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1943 /* Calculate displacement vector */
1944 dx00 = _mm_sub_ps(ix0,jx0);
1945 dy00 = _mm_sub_ps(iy0,jy0);
1946 dz00 = _mm_sub_ps(iz0,jz0);
1947 dx01 = _mm_sub_ps(ix0,jx1);
1948 dy01 = _mm_sub_ps(iy0,jy1);
1949 dz01 = _mm_sub_ps(iz0,jz1);
1950 dx02 = _mm_sub_ps(ix0,jx2);
1951 dy02 = _mm_sub_ps(iy0,jy2);
1952 dz02 = _mm_sub_ps(iz0,jz2);
1953 dx10 = _mm_sub_ps(ix1,jx0);
1954 dy10 = _mm_sub_ps(iy1,jy0);
1955 dz10 = _mm_sub_ps(iz1,jz0);
1956 dx11 = _mm_sub_ps(ix1,jx1);
1957 dy11 = _mm_sub_ps(iy1,jy1);
1958 dz11 = _mm_sub_ps(iz1,jz1);
1959 dx12 = _mm_sub_ps(ix1,jx2);
1960 dy12 = _mm_sub_ps(iy1,jy2);
1961 dz12 = _mm_sub_ps(iz1,jz2);
1962 dx20 = _mm_sub_ps(ix2,jx0);
1963 dy20 = _mm_sub_ps(iy2,jy0);
1964 dz20 = _mm_sub_ps(iz2,jz0);
1965 dx21 = _mm_sub_ps(ix2,jx1);
1966 dy21 = _mm_sub_ps(iy2,jy1);
1967 dz21 = _mm_sub_ps(iz2,jz1);
1968 dx22 = _mm_sub_ps(ix2,jx2);
1969 dy22 = _mm_sub_ps(iy2,jy2);
1970 dz22 = _mm_sub_ps(iz2,jz2);
1972 /* Calculate squared distance and things based on it */
1973 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1974 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1975 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1976 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1977 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1978 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1979 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1980 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1981 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1983 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1984 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1985 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1986 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1987 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1988 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1989 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1990 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1991 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1993 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1994 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1995 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1996 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1997 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1998 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1999 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
2000 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2001 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2003 fjx0 = _mm_setzero_ps();
2004 fjy0 = _mm_setzero_ps();
2005 fjz0 = _mm_setzero_ps();
2006 fjx1 = _mm_setzero_ps();
2007 fjy1 = _mm_setzero_ps();
2008 fjz1 = _mm_setzero_ps();
2009 fjx2 = _mm_setzero_ps();
2010 fjy2 = _mm_setzero_ps();
2011 fjz2 = _mm_setzero_ps();
2013 /**************************
2014 * CALCULATE INTERACTIONS *
2015 **************************/
2017 r00 = _mm_mul_ps(rsq00,rinv00);
2018 r00 = _mm_andnot_ps(dummy_mask,r00);
2020 /* Calculate table index by multiplying r with table scale and truncate to integer */
2021 rt = _mm_mul_ps(r00,vftabscale);
2022 vfitab = _mm_cvttps_epi32(rt);
2023 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2024 vfitab = _mm_slli_epi32(vfitab,3);
2026 /* EWALD ELECTROSTATICS */
2028 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2029 ewrt = _mm_mul_ps(r00,ewtabscale);
2030 ewitab = _mm_cvttps_epi32(ewrt);
2031 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2032 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2033 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2035 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2036 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
2038 /* CUBIC SPLINE TABLE DISPERSION */
2039 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2040 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2041 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2042 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2043 _MM_TRANSPOSE4_PS(Y,F,G,H);
2044 Heps = _mm_mul_ps(vfeps,H);
2045 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2046 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2047 fvdw6 = _mm_mul_ps(c6_00,FF);
2049 /* CUBIC SPLINE TABLE REPULSION */
2050 vfitab = _mm_add_epi32(vfitab,ifour);
2051 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2052 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2053 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2054 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2055 _MM_TRANSPOSE4_PS(Y,F,G,H);
2056 Heps = _mm_mul_ps(vfeps,H);
2057 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2058 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2059 fvdw12 = _mm_mul_ps(c12_00,FF);
2060 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
2062 fscal = _mm_add_ps(felec,fvdw);
2064 fscal = _mm_andnot_ps(dummy_mask,fscal);
2066 /* Calculate temporary vectorial force */
2067 tx = _mm_mul_ps(fscal,dx00);
2068 ty = _mm_mul_ps(fscal,dy00);
2069 tz = _mm_mul_ps(fscal,dz00);
2071 /* Update vectorial force */
2072 fix0 = _mm_add_ps(fix0,tx);
2073 fiy0 = _mm_add_ps(fiy0,ty);
2074 fiz0 = _mm_add_ps(fiz0,tz);
2076 fjx0 = _mm_add_ps(fjx0,tx);
2077 fjy0 = _mm_add_ps(fjy0,ty);
2078 fjz0 = _mm_add_ps(fjz0,tz);
2080 /**************************
2081 * CALCULATE INTERACTIONS *
2082 **************************/
2084 r01 = _mm_mul_ps(rsq01,rinv01);
2085 r01 = _mm_andnot_ps(dummy_mask,r01);
2087 /* EWALD ELECTROSTATICS */
2089 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2090 ewrt = _mm_mul_ps(r01,ewtabscale);
2091 ewitab = _mm_cvttps_epi32(ewrt);
2092 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2093 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2094 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2096 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2097 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
2101 fscal = _mm_andnot_ps(dummy_mask,fscal);
2103 /* Calculate temporary vectorial force */
2104 tx = _mm_mul_ps(fscal,dx01);
2105 ty = _mm_mul_ps(fscal,dy01);
2106 tz = _mm_mul_ps(fscal,dz01);
2108 /* Update vectorial force */
2109 fix0 = _mm_add_ps(fix0,tx);
2110 fiy0 = _mm_add_ps(fiy0,ty);
2111 fiz0 = _mm_add_ps(fiz0,tz);
2113 fjx1 = _mm_add_ps(fjx1,tx);
2114 fjy1 = _mm_add_ps(fjy1,ty);
2115 fjz1 = _mm_add_ps(fjz1,tz);
2117 /**************************
2118 * CALCULATE INTERACTIONS *
2119 **************************/
2121 r02 = _mm_mul_ps(rsq02,rinv02);
2122 r02 = _mm_andnot_ps(dummy_mask,r02);
2124 /* EWALD ELECTROSTATICS */
2126 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2127 ewrt = _mm_mul_ps(r02,ewtabscale);
2128 ewitab = _mm_cvttps_epi32(ewrt);
2129 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2130 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2131 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2133 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2134 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
2138 fscal = _mm_andnot_ps(dummy_mask,fscal);
2140 /* Calculate temporary vectorial force */
2141 tx = _mm_mul_ps(fscal,dx02);
2142 ty = _mm_mul_ps(fscal,dy02);
2143 tz = _mm_mul_ps(fscal,dz02);
2145 /* Update vectorial force */
2146 fix0 = _mm_add_ps(fix0,tx);
2147 fiy0 = _mm_add_ps(fiy0,ty);
2148 fiz0 = _mm_add_ps(fiz0,tz);
2150 fjx2 = _mm_add_ps(fjx2,tx);
2151 fjy2 = _mm_add_ps(fjy2,ty);
2152 fjz2 = _mm_add_ps(fjz2,tz);
2154 /**************************
2155 * CALCULATE INTERACTIONS *
2156 **************************/
2158 r10 = _mm_mul_ps(rsq10,rinv10);
2159 r10 = _mm_andnot_ps(dummy_mask,r10);
2161 /* EWALD ELECTROSTATICS */
2163 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2164 ewrt = _mm_mul_ps(r10,ewtabscale);
2165 ewitab = _mm_cvttps_epi32(ewrt);
2166 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2167 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2168 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2170 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2171 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
2175 fscal = _mm_andnot_ps(dummy_mask,fscal);
2177 /* Calculate temporary vectorial force */
2178 tx = _mm_mul_ps(fscal,dx10);
2179 ty = _mm_mul_ps(fscal,dy10);
2180 tz = _mm_mul_ps(fscal,dz10);
2182 /* Update vectorial force */
2183 fix1 = _mm_add_ps(fix1,tx);
2184 fiy1 = _mm_add_ps(fiy1,ty);
2185 fiz1 = _mm_add_ps(fiz1,tz);
2187 fjx0 = _mm_add_ps(fjx0,tx);
2188 fjy0 = _mm_add_ps(fjy0,ty);
2189 fjz0 = _mm_add_ps(fjz0,tz);
2191 /**************************
2192 * CALCULATE INTERACTIONS *
2193 **************************/
2195 r11 = _mm_mul_ps(rsq11,rinv11);
2196 r11 = _mm_andnot_ps(dummy_mask,r11);
2198 /* EWALD ELECTROSTATICS */
2200 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2201 ewrt = _mm_mul_ps(r11,ewtabscale);
2202 ewitab = _mm_cvttps_epi32(ewrt);
2203 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2204 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2205 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2207 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2208 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2212 fscal = _mm_andnot_ps(dummy_mask,fscal);
2214 /* Calculate temporary vectorial force */
2215 tx = _mm_mul_ps(fscal,dx11);
2216 ty = _mm_mul_ps(fscal,dy11);
2217 tz = _mm_mul_ps(fscal,dz11);
2219 /* Update vectorial force */
2220 fix1 = _mm_add_ps(fix1,tx);
2221 fiy1 = _mm_add_ps(fiy1,ty);
2222 fiz1 = _mm_add_ps(fiz1,tz);
2224 fjx1 = _mm_add_ps(fjx1,tx);
2225 fjy1 = _mm_add_ps(fjy1,ty);
2226 fjz1 = _mm_add_ps(fjz1,tz);
2228 /**************************
2229 * CALCULATE INTERACTIONS *
2230 **************************/
2232 r12 = _mm_mul_ps(rsq12,rinv12);
2233 r12 = _mm_andnot_ps(dummy_mask,r12);
2235 /* EWALD ELECTROSTATICS */
2237 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2238 ewrt = _mm_mul_ps(r12,ewtabscale);
2239 ewitab = _mm_cvttps_epi32(ewrt);
2240 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2241 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2242 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2244 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2245 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2249 fscal = _mm_andnot_ps(dummy_mask,fscal);
2251 /* Calculate temporary vectorial force */
2252 tx = _mm_mul_ps(fscal,dx12);
2253 ty = _mm_mul_ps(fscal,dy12);
2254 tz = _mm_mul_ps(fscal,dz12);
2256 /* Update vectorial force */
2257 fix1 = _mm_add_ps(fix1,tx);
2258 fiy1 = _mm_add_ps(fiy1,ty);
2259 fiz1 = _mm_add_ps(fiz1,tz);
2261 fjx2 = _mm_add_ps(fjx2,tx);
2262 fjy2 = _mm_add_ps(fjy2,ty);
2263 fjz2 = _mm_add_ps(fjz2,tz);
2265 /**************************
2266 * CALCULATE INTERACTIONS *
2267 **************************/
2269 r20 = _mm_mul_ps(rsq20,rinv20);
2270 r20 = _mm_andnot_ps(dummy_mask,r20);
2272 /* EWALD ELECTROSTATICS */
2274 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2275 ewrt = _mm_mul_ps(r20,ewtabscale);
2276 ewitab = _mm_cvttps_epi32(ewrt);
2277 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2278 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2279 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2281 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2282 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
2286 fscal = _mm_andnot_ps(dummy_mask,fscal);
2288 /* Calculate temporary vectorial force */
2289 tx = _mm_mul_ps(fscal,dx20);
2290 ty = _mm_mul_ps(fscal,dy20);
2291 tz = _mm_mul_ps(fscal,dz20);
2293 /* Update vectorial force */
2294 fix2 = _mm_add_ps(fix2,tx);
2295 fiy2 = _mm_add_ps(fiy2,ty);
2296 fiz2 = _mm_add_ps(fiz2,tz);
2298 fjx0 = _mm_add_ps(fjx0,tx);
2299 fjy0 = _mm_add_ps(fjy0,ty);
2300 fjz0 = _mm_add_ps(fjz0,tz);
2302 /**************************
2303 * CALCULATE INTERACTIONS *
2304 **************************/
2306 r21 = _mm_mul_ps(rsq21,rinv21);
2307 r21 = _mm_andnot_ps(dummy_mask,r21);
2309 /* EWALD ELECTROSTATICS */
2311 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2312 ewrt = _mm_mul_ps(r21,ewtabscale);
2313 ewitab = _mm_cvttps_epi32(ewrt);
2314 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2315 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2316 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2318 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2319 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2323 fscal = _mm_andnot_ps(dummy_mask,fscal);
2325 /* Calculate temporary vectorial force */
2326 tx = _mm_mul_ps(fscal,dx21);
2327 ty = _mm_mul_ps(fscal,dy21);
2328 tz = _mm_mul_ps(fscal,dz21);
2330 /* Update vectorial force */
2331 fix2 = _mm_add_ps(fix2,tx);
2332 fiy2 = _mm_add_ps(fiy2,ty);
2333 fiz2 = _mm_add_ps(fiz2,tz);
2335 fjx1 = _mm_add_ps(fjx1,tx);
2336 fjy1 = _mm_add_ps(fjy1,ty);
2337 fjz1 = _mm_add_ps(fjz1,tz);
2339 /**************************
2340 * CALCULATE INTERACTIONS *
2341 **************************/
2343 r22 = _mm_mul_ps(rsq22,rinv22);
2344 r22 = _mm_andnot_ps(dummy_mask,r22);
2346 /* EWALD ELECTROSTATICS */
2348 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2349 ewrt = _mm_mul_ps(r22,ewtabscale);
2350 ewitab = _mm_cvttps_epi32(ewrt);
2351 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2352 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2353 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2355 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2356 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2360 fscal = _mm_andnot_ps(dummy_mask,fscal);
2362 /* Calculate temporary vectorial force */
2363 tx = _mm_mul_ps(fscal,dx22);
2364 ty = _mm_mul_ps(fscal,dy22);
2365 tz = _mm_mul_ps(fscal,dz22);
2367 /* Update vectorial force */
2368 fix2 = _mm_add_ps(fix2,tx);
2369 fiy2 = _mm_add_ps(fiy2,ty);
2370 fiz2 = _mm_add_ps(fiz2,tz);
2372 fjx2 = _mm_add_ps(fjx2,tx);
2373 fjy2 = _mm_add_ps(fjy2,ty);
2374 fjz2 = _mm_add_ps(fjz2,tz);
2376 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2377 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2378 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2379 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2381 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2382 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2384 /* Inner loop uses 359 flops */
2387 /* End of innermost loop */
2389 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2390 f+i_coord_offset,fshift+i_shift_offset);
2392 /* Increment number of inner iterations */
2393 inneriter += j_index_end - j_index_start;
2395 /* Outer loop uses 18 flops */
2398 /* Increment number of outer iterations */
2401 /* Update outer/inner flops */
2403 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*359);