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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse2_single.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3W3_VF_sse2_single
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LennardJones
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_VdwLJ_GeomW3W3_VF_sse2_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
91 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
93 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
109 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
110 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
112 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
114 __m128 dummy_mask,cutoff_mask;
115 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
116 __m128 one = _mm_set1_ps(1.0);
117 __m128 two = _mm_set1_ps(2.0);
123 jindex = nlist->jindex;
125 shiftidx = nlist->shift;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = _mm_set1_ps(fr->ic->epsfac);
130 charge = mdatoms->chargeA;
131 nvdwtype = fr->ntype;
133 vdwtype = mdatoms->typeA;
135 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
136 ewtab = fr->ic->tabq_coul_FDV0;
137 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
138 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
143 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
144 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147 jq0 = _mm_set1_ps(charge[inr+0]);
148 jq1 = _mm_set1_ps(charge[inr+1]);
149 jq2 = _mm_set1_ps(charge[inr+2]);
150 vdwjidx0A = 2*vdwtype[inr+0];
151 qq00 = _mm_mul_ps(iq0,jq0);
152 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
153 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
154 qq01 = _mm_mul_ps(iq0,jq1);
155 qq02 = _mm_mul_ps(iq0,jq2);
156 qq10 = _mm_mul_ps(iq1,jq0);
157 qq11 = _mm_mul_ps(iq1,jq1);
158 qq12 = _mm_mul_ps(iq1,jq2);
159 qq20 = _mm_mul_ps(iq2,jq0);
160 qq21 = _mm_mul_ps(iq2,jq1);
161 qq22 = _mm_mul_ps(iq2,jq2);
163 /* Avoid stupid compiler warnings */
164 jnrA = jnrB = jnrC = jnrD = 0;
173 for(iidx=0;iidx<4*DIM;iidx++)
178 /* Start outer loop over neighborlists */
179 for(iidx=0; iidx<nri; iidx++)
181 /* Load shift vector for this list */
182 i_shift_offset = DIM*shiftidx[iidx];
184 /* Load limits for loop over neighbors */
185 j_index_start = jindex[iidx];
186 j_index_end = jindex[iidx+1];
188 /* Get outer coordinate index */
190 i_coord_offset = DIM*inr;
192 /* Load i particle coords and add shift vector */
193 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
194 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
196 fix0 = _mm_setzero_ps();
197 fiy0 = _mm_setzero_ps();
198 fiz0 = _mm_setzero_ps();
199 fix1 = _mm_setzero_ps();
200 fiy1 = _mm_setzero_ps();
201 fiz1 = _mm_setzero_ps();
202 fix2 = _mm_setzero_ps();
203 fiy2 = _mm_setzero_ps();
204 fiz2 = _mm_setzero_ps();
206 /* Reset potential sums */
207 velecsum = _mm_setzero_ps();
208 vvdwsum = _mm_setzero_ps();
210 /* Start inner kernel loop */
211 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
214 /* Get j neighbor index, and coordinate index */
219 j_coord_offsetA = DIM*jnrA;
220 j_coord_offsetB = DIM*jnrB;
221 j_coord_offsetC = DIM*jnrC;
222 j_coord_offsetD = DIM*jnrD;
224 /* load j atom coordinates */
225 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
226 x+j_coord_offsetC,x+j_coord_offsetD,
227 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
229 /* Calculate displacement vector */
230 dx00 = _mm_sub_ps(ix0,jx0);
231 dy00 = _mm_sub_ps(iy0,jy0);
232 dz00 = _mm_sub_ps(iz0,jz0);
233 dx01 = _mm_sub_ps(ix0,jx1);
234 dy01 = _mm_sub_ps(iy0,jy1);
235 dz01 = _mm_sub_ps(iz0,jz1);
236 dx02 = _mm_sub_ps(ix0,jx2);
237 dy02 = _mm_sub_ps(iy0,jy2);
238 dz02 = _mm_sub_ps(iz0,jz2);
239 dx10 = _mm_sub_ps(ix1,jx0);
240 dy10 = _mm_sub_ps(iy1,jy0);
241 dz10 = _mm_sub_ps(iz1,jz0);
242 dx11 = _mm_sub_ps(ix1,jx1);
243 dy11 = _mm_sub_ps(iy1,jy1);
244 dz11 = _mm_sub_ps(iz1,jz1);
245 dx12 = _mm_sub_ps(ix1,jx2);
246 dy12 = _mm_sub_ps(iy1,jy2);
247 dz12 = _mm_sub_ps(iz1,jz2);
248 dx20 = _mm_sub_ps(ix2,jx0);
249 dy20 = _mm_sub_ps(iy2,jy0);
250 dz20 = _mm_sub_ps(iz2,jz0);
251 dx21 = _mm_sub_ps(ix2,jx1);
252 dy21 = _mm_sub_ps(iy2,jy1);
253 dz21 = _mm_sub_ps(iz2,jz1);
254 dx22 = _mm_sub_ps(ix2,jx2);
255 dy22 = _mm_sub_ps(iy2,jy2);
256 dz22 = _mm_sub_ps(iz2,jz2);
258 /* Calculate squared distance and things based on it */
259 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
260 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
261 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
262 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
263 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
264 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
265 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
266 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
267 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
269 rinv00 = sse2_invsqrt_f(rsq00);
270 rinv01 = sse2_invsqrt_f(rsq01);
271 rinv02 = sse2_invsqrt_f(rsq02);
272 rinv10 = sse2_invsqrt_f(rsq10);
273 rinv11 = sse2_invsqrt_f(rsq11);
274 rinv12 = sse2_invsqrt_f(rsq12);
275 rinv20 = sse2_invsqrt_f(rsq20);
276 rinv21 = sse2_invsqrt_f(rsq21);
277 rinv22 = sse2_invsqrt_f(rsq22);
279 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
280 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
281 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
282 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
283 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
284 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
285 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
286 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
287 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
289 fjx0 = _mm_setzero_ps();
290 fjy0 = _mm_setzero_ps();
291 fjz0 = _mm_setzero_ps();
292 fjx1 = _mm_setzero_ps();
293 fjy1 = _mm_setzero_ps();
294 fjz1 = _mm_setzero_ps();
295 fjx2 = _mm_setzero_ps();
296 fjy2 = _mm_setzero_ps();
297 fjz2 = _mm_setzero_ps();
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 r00 = _mm_mul_ps(rsq00,rinv00);
305 /* EWALD ELECTROSTATICS */
307 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
308 ewrt = _mm_mul_ps(r00,ewtabscale);
309 ewitab = _mm_cvttps_epi32(ewrt);
310 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
311 ewitab = _mm_slli_epi32(ewitab,2);
312 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
313 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
314 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
315 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
316 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
317 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
318 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
319 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
320 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
322 /* LENNARD-JONES DISPERSION/REPULSION */
324 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
325 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
326 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
327 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
328 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velecsum = _mm_add_ps(velecsum,velec);
332 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
334 fscal = _mm_add_ps(felec,fvdw);
336 /* Calculate temporary vectorial force */
337 tx = _mm_mul_ps(fscal,dx00);
338 ty = _mm_mul_ps(fscal,dy00);
339 tz = _mm_mul_ps(fscal,dz00);
341 /* Update vectorial force */
342 fix0 = _mm_add_ps(fix0,tx);
343 fiy0 = _mm_add_ps(fiy0,ty);
344 fiz0 = _mm_add_ps(fiz0,tz);
346 fjx0 = _mm_add_ps(fjx0,tx);
347 fjy0 = _mm_add_ps(fjy0,ty);
348 fjz0 = _mm_add_ps(fjz0,tz);
350 /**************************
351 * CALCULATE INTERACTIONS *
352 **************************/
354 r01 = _mm_mul_ps(rsq01,rinv01);
356 /* EWALD ELECTROSTATICS */
358 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
359 ewrt = _mm_mul_ps(r01,ewtabscale);
360 ewitab = _mm_cvttps_epi32(ewrt);
361 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
362 ewitab = _mm_slli_epi32(ewitab,2);
363 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
364 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
365 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
366 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
367 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
368 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
369 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
370 velec = _mm_mul_ps(qq01,_mm_sub_ps(rinv01,velec));
371 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
373 /* Update potential sum for this i atom from the interaction with this j atom. */
374 velecsum = _mm_add_ps(velecsum,velec);
378 /* Calculate temporary vectorial force */
379 tx = _mm_mul_ps(fscal,dx01);
380 ty = _mm_mul_ps(fscal,dy01);
381 tz = _mm_mul_ps(fscal,dz01);
383 /* Update vectorial force */
384 fix0 = _mm_add_ps(fix0,tx);
385 fiy0 = _mm_add_ps(fiy0,ty);
386 fiz0 = _mm_add_ps(fiz0,tz);
388 fjx1 = _mm_add_ps(fjx1,tx);
389 fjy1 = _mm_add_ps(fjy1,ty);
390 fjz1 = _mm_add_ps(fjz1,tz);
392 /**************************
393 * CALCULATE INTERACTIONS *
394 **************************/
396 r02 = _mm_mul_ps(rsq02,rinv02);
398 /* EWALD ELECTROSTATICS */
400 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
401 ewrt = _mm_mul_ps(r02,ewtabscale);
402 ewitab = _mm_cvttps_epi32(ewrt);
403 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
404 ewitab = _mm_slli_epi32(ewitab,2);
405 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
406 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
407 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
408 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
409 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
410 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
411 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
412 velec = _mm_mul_ps(qq02,_mm_sub_ps(rinv02,velec));
413 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
415 /* Update potential sum for this i atom from the interaction with this j atom. */
416 velecsum = _mm_add_ps(velecsum,velec);
420 /* Calculate temporary vectorial force */
421 tx = _mm_mul_ps(fscal,dx02);
422 ty = _mm_mul_ps(fscal,dy02);
423 tz = _mm_mul_ps(fscal,dz02);
425 /* Update vectorial force */
426 fix0 = _mm_add_ps(fix0,tx);
427 fiy0 = _mm_add_ps(fiy0,ty);
428 fiz0 = _mm_add_ps(fiz0,tz);
430 fjx2 = _mm_add_ps(fjx2,tx);
431 fjy2 = _mm_add_ps(fjy2,ty);
432 fjz2 = _mm_add_ps(fjz2,tz);
434 /**************************
435 * CALCULATE INTERACTIONS *
436 **************************/
438 r10 = _mm_mul_ps(rsq10,rinv10);
440 /* EWALD ELECTROSTATICS */
442 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
443 ewrt = _mm_mul_ps(r10,ewtabscale);
444 ewitab = _mm_cvttps_epi32(ewrt);
445 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
446 ewitab = _mm_slli_epi32(ewitab,2);
447 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
448 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
449 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
450 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
451 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
452 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
453 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
454 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
455 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
457 /* Update potential sum for this i atom from the interaction with this j atom. */
458 velecsum = _mm_add_ps(velecsum,velec);
462 /* Calculate temporary vectorial force */
463 tx = _mm_mul_ps(fscal,dx10);
464 ty = _mm_mul_ps(fscal,dy10);
465 tz = _mm_mul_ps(fscal,dz10);
467 /* Update vectorial force */
468 fix1 = _mm_add_ps(fix1,tx);
469 fiy1 = _mm_add_ps(fiy1,ty);
470 fiz1 = _mm_add_ps(fiz1,tz);
472 fjx0 = _mm_add_ps(fjx0,tx);
473 fjy0 = _mm_add_ps(fjy0,ty);
474 fjz0 = _mm_add_ps(fjz0,tz);
476 /**************************
477 * CALCULATE INTERACTIONS *
478 **************************/
480 r11 = _mm_mul_ps(rsq11,rinv11);
482 /* EWALD ELECTROSTATICS */
484 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
485 ewrt = _mm_mul_ps(r11,ewtabscale);
486 ewitab = _mm_cvttps_epi32(ewrt);
487 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
488 ewitab = _mm_slli_epi32(ewitab,2);
489 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
490 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
491 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
492 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
493 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
494 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
495 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
496 velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
497 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
499 /* Update potential sum for this i atom from the interaction with this j atom. */
500 velecsum = _mm_add_ps(velecsum,velec);
504 /* Calculate temporary vectorial force */
505 tx = _mm_mul_ps(fscal,dx11);
506 ty = _mm_mul_ps(fscal,dy11);
507 tz = _mm_mul_ps(fscal,dz11);
509 /* Update vectorial force */
510 fix1 = _mm_add_ps(fix1,tx);
511 fiy1 = _mm_add_ps(fiy1,ty);
512 fiz1 = _mm_add_ps(fiz1,tz);
514 fjx1 = _mm_add_ps(fjx1,tx);
515 fjy1 = _mm_add_ps(fjy1,ty);
516 fjz1 = _mm_add_ps(fjz1,tz);
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
522 r12 = _mm_mul_ps(rsq12,rinv12);
524 /* EWALD ELECTROSTATICS */
526 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
527 ewrt = _mm_mul_ps(r12,ewtabscale);
528 ewitab = _mm_cvttps_epi32(ewrt);
529 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
530 ewitab = _mm_slli_epi32(ewitab,2);
531 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
532 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
533 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
534 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
535 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
536 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
537 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
538 velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
539 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
541 /* Update potential sum for this i atom from the interaction with this j atom. */
542 velecsum = _mm_add_ps(velecsum,velec);
546 /* Calculate temporary vectorial force */
547 tx = _mm_mul_ps(fscal,dx12);
548 ty = _mm_mul_ps(fscal,dy12);
549 tz = _mm_mul_ps(fscal,dz12);
551 /* Update vectorial force */
552 fix1 = _mm_add_ps(fix1,tx);
553 fiy1 = _mm_add_ps(fiy1,ty);
554 fiz1 = _mm_add_ps(fiz1,tz);
556 fjx2 = _mm_add_ps(fjx2,tx);
557 fjy2 = _mm_add_ps(fjy2,ty);
558 fjz2 = _mm_add_ps(fjz2,tz);
560 /**************************
561 * CALCULATE INTERACTIONS *
562 **************************/
564 r20 = _mm_mul_ps(rsq20,rinv20);
566 /* EWALD ELECTROSTATICS */
568 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
569 ewrt = _mm_mul_ps(r20,ewtabscale);
570 ewitab = _mm_cvttps_epi32(ewrt);
571 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
572 ewitab = _mm_slli_epi32(ewitab,2);
573 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
574 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
575 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
576 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
577 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
578 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
579 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
580 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
581 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
583 /* Update potential sum for this i atom from the interaction with this j atom. */
584 velecsum = _mm_add_ps(velecsum,velec);
588 /* Calculate temporary vectorial force */
589 tx = _mm_mul_ps(fscal,dx20);
590 ty = _mm_mul_ps(fscal,dy20);
591 tz = _mm_mul_ps(fscal,dz20);
593 /* Update vectorial force */
594 fix2 = _mm_add_ps(fix2,tx);
595 fiy2 = _mm_add_ps(fiy2,ty);
596 fiz2 = _mm_add_ps(fiz2,tz);
598 fjx0 = _mm_add_ps(fjx0,tx);
599 fjy0 = _mm_add_ps(fjy0,ty);
600 fjz0 = _mm_add_ps(fjz0,tz);
602 /**************************
603 * CALCULATE INTERACTIONS *
604 **************************/
606 r21 = _mm_mul_ps(rsq21,rinv21);
608 /* EWALD ELECTROSTATICS */
610 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
611 ewrt = _mm_mul_ps(r21,ewtabscale);
612 ewitab = _mm_cvttps_epi32(ewrt);
613 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
614 ewitab = _mm_slli_epi32(ewitab,2);
615 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
616 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
617 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
618 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
619 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
620 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
621 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
622 velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
623 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
625 /* Update potential sum for this i atom from the interaction with this j atom. */
626 velecsum = _mm_add_ps(velecsum,velec);
630 /* Calculate temporary vectorial force */
631 tx = _mm_mul_ps(fscal,dx21);
632 ty = _mm_mul_ps(fscal,dy21);
633 tz = _mm_mul_ps(fscal,dz21);
635 /* Update vectorial force */
636 fix2 = _mm_add_ps(fix2,tx);
637 fiy2 = _mm_add_ps(fiy2,ty);
638 fiz2 = _mm_add_ps(fiz2,tz);
640 fjx1 = _mm_add_ps(fjx1,tx);
641 fjy1 = _mm_add_ps(fjy1,ty);
642 fjz1 = _mm_add_ps(fjz1,tz);
644 /**************************
645 * CALCULATE INTERACTIONS *
646 **************************/
648 r22 = _mm_mul_ps(rsq22,rinv22);
650 /* EWALD ELECTROSTATICS */
652 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
653 ewrt = _mm_mul_ps(r22,ewtabscale);
654 ewitab = _mm_cvttps_epi32(ewrt);
655 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
656 ewitab = _mm_slli_epi32(ewitab,2);
657 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
658 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
659 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
660 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
661 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
662 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
663 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
664 velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
665 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
667 /* Update potential sum for this i atom from the interaction with this j atom. */
668 velecsum = _mm_add_ps(velecsum,velec);
672 /* Calculate temporary vectorial force */
673 tx = _mm_mul_ps(fscal,dx22);
674 ty = _mm_mul_ps(fscal,dy22);
675 tz = _mm_mul_ps(fscal,dz22);
677 /* Update vectorial force */
678 fix2 = _mm_add_ps(fix2,tx);
679 fiy2 = _mm_add_ps(fiy2,ty);
680 fiz2 = _mm_add_ps(fiz2,tz);
682 fjx2 = _mm_add_ps(fjx2,tx);
683 fjy2 = _mm_add_ps(fjy2,ty);
684 fjz2 = _mm_add_ps(fjz2,tz);
686 fjptrA = f+j_coord_offsetA;
687 fjptrB = f+j_coord_offsetB;
688 fjptrC = f+j_coord_offsetC;
689 fjptrD = f+j_coord_offsetD;
691 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
692 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
694 /* Inner loop uses 381 flops */
700 /* Get j neighbor index, and coordinate index */
701 jnrlistA = jjnr[jidx];
702 jnrlistB = jjnr[jidx+1];
703 jnrlistC = jjnr[jidx+2];
704 jnrlistD = jjnr[jidx+3];
705 /* Sign of each element will be negative for non-real atoms.
706 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
707 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
709 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
710 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
711 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
712 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
713 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
714 j_coord_offsetA = DIM*jnrA;
715 j_coord_offsetB = DIM*jnrB;
716 j_coord_offsetC = DIM*jnrC;
717 j_coord_offsetD = DIM*jnrD;
719 /* load j atom coordinates */
720 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
721 x+j_coord_offsetC,x+j_coord_offsetD,
722 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
724 /* Calculate displacement vector */
725 dx00 = _mm_sub_ps(ix0,jx0);
726 dy00 = _mm_sub_ps(iy0,jy0);
727 dz00 = _mm_sub_ps(iz0,jz0);
728 dx01 = _mm_sub_ps(ix0,jx1);
729 dy01 = _mm_sub_ps(iy0,jy1);
730 dz01 = _mm_sub_ps(iz0,jz1);
731 dx02 = _mm_sub_ps(ix0,jx2);
732 dy02 = _mm_sub_ps(iy0,jy2);
733 dz02 = _mm_sub_ps(iz0,jz2);
734 dx10 = _mm_sub_ps(ix1,jx0);
735 dy10 = _mm_sub_ps(iy1,jy0);
736 dz10 = _mm_sub_ps(iz1,jz0);
737 dx11 = _mm_sub_ps(ix1,jx1);
738 dy11 = _mm_sub_ps(iy1,jy1);
739 dz11 = _mm_sub_ps(iz1,jz1);
740 dx12 = _mm_sub_ps(ix1,jx2);
741 dy12 = _mm_sub_ps(iy1,jy2);
742 dz12 = _mm_sub_ps(iz1,jz2);
743 dx20 = _mm_sub_ps(ix2,jx0);
744 dy20 = _mm_sub_ps(iy2,jy0);
745 dz20 = _mm_sub_ps(iz2,jz0);
746 dx21 = _mm_sub_ps(ix2,jx1);
747 dy21 = _mm_sub_ps(iy2,jy1);
748 dz21 = _mm_sub_ps(iz2,jz1);
749 dx22 = _mm_sub_ps(ix2,jx2);
750 dy22 = _mm_sub_ps(iy2,jy2);
751 dz22 = _mm_sub_ps(iz2,jz2);
753 /* Calculate squared distance and things based on it */
754 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
755 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
756 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
757 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
758 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
759 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
760 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
761 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
762 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
764 rinv00 = sse2_invsqrt_f(rsq00);
765 rinv01 = sse2_invsqrt_f(rsq01);
766 rinv02 = sse2_invsqrt_f(rsq02);
767 rinv10 = sse2_invsqrt_f(rsq10);
768 rinv11 = sse2_invsqrt_f(rsq11);
769 rinv12 = sse2_invsqrt_f(rsq12);
770 rinv20 = sse2_invsqrt_f(rsq20);
771 rinv21 = sse2_invsqrt_f(rsq21);
772 rinv22 = sse2_invsqrt_f(rsq22);
774 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
775 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
776 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
777 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
778 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
779 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
780 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
781 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
782 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
784 fjx0 = _mm_setzero_ps();
785 fjy0 = _mm_setzero_ps();
786 fjz0 = _mm_setzero_ps();
787 fjx1 = _mm_setzero_ps();
788 fjy1 = _mm_setzero_ps();
789 fjz1 = _mm_setzero_ps();
790 fjx2 = _mm_setzero_ps();
791 fjy2 = _mm_setzero_ps();
792 fjz2 = _mm_setzero_ps();
794 /**************************
795 * CALCULATE INTERACTIONS *
796 **************************/
798 r00 = _mm_mul_ps(rsq00,rinv00);
799 r00 = _mm_andnot_ps(dummy_mask,r00);
801 /* EWALD ELECTROSTATICS */
803 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
804 ewrt = _mm_mul_ps(r00,ewtabscale);
805 ewitab = _mm_cvttps_epi32(ewrt);
806 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
807 ewitab = _mm_slli_epi32(ewitab,2);
808 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
809 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
810 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
811 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
812 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
813 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
814 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
815 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
816 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
818 /* LENNARD-JONES DISPERSION/REPULSION */
820 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
821 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
822 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
823 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
824 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
826 /* Update potential sum for this i atom from the interaction with this j atom. */
827 velec = _mm_andnot_ps(dummy_mask,velec);
828 velecsum = _mm_add_ps(velecsum,velec);
829 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
830 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
832 fscal = _mm_add_ps(felec,fvdw);
834 fscal = _mm_andnot_ps(dummy_mask,fscal);
836 /* Calculate temporary vectorial force */
837 tx = _mm_mul_ps(fscal,dx00);
838 ty = _mm_mul_ps(fscal,dy00);
839 tz = _mm_mul_ps(fscal,dz00);
841 /* Update vectorial force */
842 fix0 = _mm_add_ps(fix0,tx);
843 fiy0 = _mm_add_ps(fiy0,ty);
844 fiz0 = _mm_add_ps(fiz0,tz);
846 fjx0 = _mm_add_ps(fjx0,tx);
847 fjy0 = _mm_add_ps(fjy0,ty);
848 fjz0 = _mm_add_ps(fjz0,tz);
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
854 r01 = _mm_mul_ps(rsq01,rinv01);
855 r01 = _mm_andnot_ps(dummy_mask,r01);
857 /* EWALD ELECTROSTATICS */
859 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
860 ewrt = _mm_mul_ps(r01,ewtabscale);
861 ewitab = _mm_cvttps_epi32(ewrt);
862 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
863 ewitab = _mm_slli_epi32(ewitab,2);
864 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
865 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
866 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
867 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
868 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
869 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
870 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
871 velec = _mm_mul_ps(qq01,_mm_sub_ps(rinv01,velec));
872 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
874 /* Update potential sum for this i atom from the interaction with this j atom. */
875 velec = _mm_andnot_ps(dummy_mask,velec);
876 velecsum = _mm_add_ps(velecsum,velec);
880 fscal = _mm_andnot_ps(dummy_mask,fscal);
882 /* Calculate temporary vectorial force */
883 tx = _mm_mul_ps(fscal,dx01);
884 ty = _mm_mul_ps(fscal,dy01);
885 tz = _mm_mul_ps(fscal,dz01);
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 fjx1 = _mm_add_ps(fjx1,tx);
893 fjy1 = _mm_add_ps(fjy1,ty);
894 fjz1 = _mm_add_ps(fjz1,tz);
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 r02 = _mm_mul_ps(rsq02,rinv02);
901 r02 = _mm_andnot_ps(dummy_mask,r02);
903 /* EWALD ELECTROSTATICS */
905 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
906 ewrt = _mm_mul_ps(r02,ewtabscale);
907 ewitab = _mm_cvttps_epi32(ewrt);
908 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
909 ewitab = _mm_slli_epi32(ewitab,2);
910 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
911 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
912 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
913 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
914 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
915 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
916 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
917 velec = _mm_mul_ps(qq02,_mm_sub_ps(rinv02,velec));
918 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
920 /* Update potential sum for this i atom from the interaction with this j atom. */
921 velec = _mm_andnot_ps(dummy_mask,velec);
922 velecsum = _mm_add_ps(velecsum,velec);
926 fscal = _mm_andnot_ps(dummy_mask,fscal);
928 /* Calculate temporary vectorial force */
929 tx = _mm_mul_ps(fscal,dx02);
930 ty = _mm_mul_ps(fscal,dy02);
931 tz = _mm_mul_ps(fscal,dz02);
933 /* Update vectorial force */
934 fix0 = _mm_add_ps(fix0,tx);
935 fiy0 = _mm_add_ps(fiy0,ty);
936 fiz0 = _mm_add_ps(fiz0,tz);
938 fjx2 = _mm_add_ps(fjx2,tx);
939 fjy2 = _mm_add_ps(fjy2,ty);
940 fjz2 = _mm_add_ps(fjz2,tz);
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
946 r10 = _mm_mul_ps(rsq10,rinv10);
947 r10 = _mm_andnot_ps(dummy_mask,r10);
949 /* EWALD ELECTROSTATICS */
951 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
952 ewrt = _mm_mul_ps(r10,ewtabscale);
953 ewitab = _mm_cvttps_epi32(ewrt);
954 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
955 ewitab = _mm_slli_epi32(ewitab,2);
956 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
957 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
958 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
959 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
960 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
961 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
962 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
963 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
964 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
966 /* Update potential sum for this i atom from the interaction with this j atom. */
967 velec = _mm_andnot_ps(dummy_mask,velec);
968 velecsum = _mm_add_ps(velecsum,velec);
972 fscal = _mm_andnot_ps(dummy_mask,fscal);
974 /* Calculate temporary vectorial force */
975 tx = _mm_mul_ps(fscal,dx10);
976 ty = _mm_mul_ps(fscal,dy10);
977 tz = _mm_mul_ps(fscal,dz10);
979 /* Update vectorial force */
980 fix1 = _mm_add_ps(fix1,tx);
981 fiy1 = _mm_add_ps(fiy1,ty);
982 fiz1 = _mm_add_ps(fiz1,tz);
984 fjx0 = _mm_add_ps(fjx0,tx);
985 fjy0 = _mm_add_ps(fjy0,ty);
986 fjz0 = _mm_add_ps(fjz0,tz);
988 /**************************
989 * CALCULATE INTERACTIONS *
990 **************************/
992 r11 = _mm_mul_ps(rsq11,rinv11);
993 r11 = _mm_andnot_ps(dummy_mask,r11);
995 /* EWALD ELECTROSTATICS */
997 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
998 ewrt = _mm_mul_ps(r11,ewtabscale);
999 ewitab = _mm_cvttps_epi32(ewrt);
1000 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1001 ewitab = _mm_slli_epi32(ewitab,2);
1002 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1003 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1004 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1005 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1006 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1007 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1008 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1009 velec = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
1010 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1012 /* Update potential sum for this i atom from the interaction with this j atom. */
1013 velec = _mm_andnot_ps(dummy_mask,velec);
1014 velecsum = _mm_add_ps(velecsum,velec);
1018 fscal = _mm_andnot_ps(dummy_mask,fscal);
1020 /* Calculate temporary vectorial force */
1021 tx = _mm_mul_ps(fscal,dx11);
1022 ty = _mm_mul_ps(fscal,dy11);
1023 tz = _mm_mul_ps(fscal,dz11);
1025 /* Update vectorial force */
1026 fix1 = _mm_add_ps(fix1,tx);
1027 fiy1 = _mm_add_ps(fiy1,ty);
1028 fiz1 = _mm_add_ps(fiz1,tz);
1030 fjx1 = _mm_add_ps(fjx1,tx);
1031 fjy1 = _mm_add_ps(fjy1,ty);
1032 fjz1 = _mm_add_ps(fjz1,tz);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 r12 = _mm_mul_ps(rsq12,rinv12);
1039 r12 = _mm_andnot_ps(dummy_mask,r12);
1041 /* EWALD ELECTROSTATICS */
1043 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1044 ewrt = _mm_mul_ps(r12,ewtabscale);
1045 ewitab = _mm_cvttps_epi32(ewrt);
1046 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1047 ewitab = _mm_slli_epi32(ewitab,2);
1048 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1049 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1050 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1051 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1052 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1053 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1054 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1055 velec = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
1056 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1058 /* Update potential sum for this i atom from the interaction with this j atom. */
1059 velec = _mm_andnot_ps(dummy_mask,velec);
1060 velecsum = _mm_add_ps(velecsum,velec);
1064 fscal = _mm_andnot_ps(dummy_mask,fscal);
1066 /* Calculate temporary vectorial force */
1067 tx = _mm_mul_ps(fscal,dx12);
1068 ty = _mm_mul_ps(fscal,dy12);
1069 tz = _mm_mul_ps(fscal,dz12);
1071 /* Update vectorial force */
1072 fix1 = _mm_add_ps(fix1,tx);
1073 fiy1 = _mm_add_ps(fiy1,ty);
1074 fiz1 = _mm_add_ps(fiz1,tz);
1076 fjx2 = _mm_add_ps(fjx2,tx);
1077 fjy2 = _mm_add_ps(fjy2,ty);
1078 fjz2 = _mm_add_ps(fjz2,tz);
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1084 r20 = _mm_mul_ps(rsq20,rinv20);
1085 r20 = _mm_andnot_ps(dummy_mask,r20);
1087 /* EWALD ELECTROSTATICS */
1089 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1090 ewrt = _mm_mul_ps(r20,ewtabscale);
1091 ewitab = _mm_cvttps_epi32(ewrt);
1092 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1093 ewitab = _mm_slli_epi32(ewitab,2);
1094 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1095 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1096 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1097 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1098 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1099 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1100 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1101 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1102 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1104 /* Update potential sum for this i atom from the interaction with this j atom. */
1105 velec = _mm_andnot_ps(dummy_mask,velec);
1106 velecsum = _mm_add_ps(velecsum,velec);
1110 fscal = _mm_andnot_ps(dummy_mask,fscal);
1112 /* Calculate temporary vectorial force */
1113 tx = _mm_mul_ps(fscal,dx20);
1114 ty = _mm_mul_ps(fscal,dy20);
1115 tz = _mm_mul_ps(fscal,dz20);
1117 /* Update vectorial force */
1118 fix2 = _mm_add_ps(fix2,tx);
1119 fiy2 = _mm_add_ps(fiy2,ty);
1120 fiz2 = _mm_add_ps(fiz2,tz);
1122 fjx0 = _mm_add_ps(fjx0,tx);
1123 fjy0 = _mm_add_ps(fjy0,ty);
1124 fjz0 = _mm_add_ps(fjz0,tz);
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1130 r21 = _mm_mul_ps(rsq21,rinv21);
1131 r21 = _mm_andnot_ps(dummy_mask,r21);
1133 /* EWALD ELECTROSTATICS */
1135 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1136 ewrt = _mm_mul_ps(r21,ewtabscale);
1137 ewitab = _mm_cvttps_epi32(ewrt);
1138 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1139 ewitab = _mm_slli_epi32(ewitab,2);
1140 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1141 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1142 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1143 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1144 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1145 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1146 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1147 velec = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
1148 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1150 /* Update potential sum for this i atom from the interaction with this j atom. */
1151 velec = _mm_andnot_ps(dummy_mask,velec);
1152 velecsum = _mm_add_ps(velecsum,velec);
1156 fscal = _mm_andnot_ps(dummy_mask,fscal);
1158 /* Calculate temporary vectorial force */
1159 tx = _mm_mul_ps(fscal,dx21);
1160 ty = _mm_mul_ps(fscal,dy21);
1161 tz = _mm_mul_ps(fscal,dz21);
1163 /* Update vectorial force */
1164 fix2 = _mm_add_ps(fix2,tx);
1165 fiy2 = _mm_add_ps(fiy2,ty);
1166 fiz2 = _mm_add_ps(fiz2,tz);
1168 fjx1 = _mm_add_ps(fjx1,tx);
1169 fjy1 = _mm_add_ps(fjy1,ty);
1170 fjz1 = _mm_add_ps(fjz1,tz);
1172 /**************************
1173 * CALCULATE INTERACTIONS *
1174 **************************/
1176 r22 = _mm_mul_ps(rsq22,rinv22);
1177 r22 = _mm_andnot_ps(dummy_mask,r22);
1179 /* EWALD ELECTROSTATICS */
1181 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1182 ewrt = _mm_mul_ps(r22,ewtabscale);
1183 ewitab = _mm_cvttps_epi32(ewrt);
1184 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1185 ewitab = _mm_slli_epi32(ewitab,2);
1186 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1187 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1188 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1189 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1190 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1191 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1192 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1193 velec = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
1194 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1196 /* Update potential sum for this i atom from the interaction with this j atom. */
1197 velec = _mm_andnot_ps(dummy_mask,velec);
1198 velecsum = _mm_add_ps(velecsum,velec);
1202 fscal = _mm_andnot_ps(dummy_mask,fscal);
1204 /* Calculate temporary vectorial force */
1205 tx = _mm_mul_ps(fscal,dx22);
1206 ty = _mm_mul_ps(fscal,dy22);
1207 tz = _mm_mul_ps(fscal,dz22);
1209 /* Update vectorial force */
1210 fix2 = _mm_add_ps(fix2,tx);
1211 fiy2 = _mm_add_ps(fiy2,ty);
1212 fiz2 = _mm_add_ps(fiz2,tz);
1214 fjx2 = _mm_add_ps(fjx2,tx);
1215 fjy2 = _mm_add_ps(fjy2,ty);
1216 fjz2 = _mm_add_ps(fjz2,tz);
1218 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1219 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1220 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1221 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1223 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1224 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1226 /* Inner loop uses 390 flops */
1229 /* End of innermost loop */
1231 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1232 f+i_coord_offset,fshift+i_shift_offset);
1235 /* Update potential energies */
1236 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1237 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1239 /* Increment number of inner iterations */
1240 inneriter += j_index_end - j_index_start;
1242 /* Outer loop uses 20 flops */
1245 /* Increment number of outer iterations */
1248 /* Update outer/inner flops */
1250 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*390);
1253 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_sse2_single
1254 * Electrostatics interaction: Ewald
1255 * VdW interaction: LennardJones
1256 * Geometry: Water3-Water3
1257 * Calculate force/pot: Force
1260 nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_sse2_single
1261 (t_nblist * gmx_restrict nlist,
1262 rvec * gmx_restrict xx,
1263 rvec * gmx_restrict ff,
1264 struct t_forcerec * gmx_restrict fr,
1265 t_mdatoms * gmx_restrict mdatoms,
1266 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1267 t_nrnb * gmx_restrict nrnb)
1269 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1270 * just 0 for non-waters.
1271 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1272 * jnr indices corresponding to data put in the four positions in the SIMD register.
1274 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1275 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1276 int jnrA,jnrB,jnrC,jnrD;
1277 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1278 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1279 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1280 real rcutoff_scalar;
1281 real *shiftvec,*fshift,*x,*f;
1282 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1283 real scratch[4*DIM];
1284 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1286 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1288 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1290 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1291 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1292 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1293 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1294 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1295 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1296 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1297 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1298 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1299 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1300 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1301 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1302 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1303 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1304 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1305 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1306 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1309 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1312 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1313 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1315 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1317 __m128 dummy_mask,cutoff_mask;
1318 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1319 __m128 one = _mm_set1_ps(1.0);
1320 __m128 two = _mm_set1_ps(2.0);
1326 jindex = nlist->jindex;
1328 shiftidx = nlist->shift;
1330 shiftvec = fr->shift_vec[0];
1331 fshift = fr->fshift[0];
1332 facel = _mm_set1_ps(fr->ic->epsfac);
1333 charge = mdatoms->chargeA;
1334 nvdwtype = fr->ntype;
1335 vdwparam = fr->nbfp;
1336 vdwtype = mdatoms->typeA;
1338 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1339 ewtab = fr->ic->tabq_coul_F;
1340 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1341 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1343 /* Setup water-specific parameters */
1344 inr = nlist->iinr[0];
1345 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1346 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1347 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1348 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1350 jq0 = _mm_set1_ps(charge[inr+0]);
1351 jq1 = _mm_set1_ps(charge[inr+1]);
1352 jq2 = _mm_set1_ps(charge[inr+2]);
1353 vdwjidx0A = 2*vdwtype[inr+0];
1354 qq00 = _mm_mul_ps(iq0,jq0);
1355 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1356 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1357 qq01 = _mm_mul_ps(iq0,jq1);
1358 qq02 = _mm_mul_ps(iq0,jq2);
1359 qq10 = _mm_mul_ps(iq1,jq0);
1360 qq11 = _mm_mul_ps(iq1,jq1);
1361 qq12 = _mm_mul_ps(iq1,jq2);
1362 qq20 = _mm_mul_ps(iq2,jq0);
1363 qq21 = _mm_mul_ps(iq2,jq1);
1364 qq22 = _mm_mul_ps(iq2,jq2);
1366 /* Avoid stupid compiler warnings */
1367 jnrA = jnrB = jnrC = jnrD = 0;
1368 j_coord_offsetA = 0;
1369 j_coord_offsetB = 0;
1370 j_coord_offsetC = 0;
1371 j_coord_offsetD = 0;
1376 for(iidx=0;iidx<4*DIM;iidx++)
1378 scratch[iidx] = 0.0;
1381 /* Start outer loop over neighborlists */
1382 for(iidx=0; iidx<nri; iidx++)
1384 /* Load shift vector for this list */
1385 i_shift_offset = DIM*shiftidx[iidx];
1387 /* Load limits for loop over neighbors */
1388 j_index_start = jindex[iidx];
1389 j_index_end = jindex[iidx+1];
1391 /* Get outer coordinate index */
1393 i_coord_offset = DIM*inr;
1395 /* Load i particle coords and add shift vector */
1396 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1397 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1399 fix0 = _mm_setzero_ps();
1400 fiy0 = _mm_setzero_ps();
1401 fiz0 = _mm_setzero_ps();
1402 fix1 = _mm_setzero_ps();
1403 fiy1 = _mm_setzero_ps();
1404 fiz1 = _mm_setzero_ps();
1405 fix2 = _mm_setzero_ps();
1406 fiy2 = _mm_setzero_ps();
1407 fiz2 = _mm_setzero_ps();
1409 /* Start inner kernel loop */
1410 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1413 /* Get j neighbor index, and coordinate index */
1415 jnrB = jjnr[jidx+1];
1416 jnrC = jjnr[jidx+2];
1417 jnrD = jjnr[jidx+3];
1418 j_coord_offsetA = DIM*jnrA;
1419 j_coord_offsetB = DIM*jnrB;
1420 j_coord_offsetC = DIM*jnrC;
1421 j_coord_offsetD = DIM*jnrD;
1423 /* load j atom coordinates */
1424 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1425 x+j_coord_offsetC,x+j_coord_offsetD,
1426 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1428 /* Calculate displacement vector */
1429 dx00 = _mm_sub_ps(ix0,jx0);
1430 dy00 = _mm_sub_ps(iy0,jy0);
1431 dz00 = _mm_sub_ps(iz0,jz0);
1432 dx01 = _mm_sub_ps(ix0,jx1);
1433 dy01 = _mm_sub_ps(iy0,jy1);
1434 dz01 = _mm_sub_ps(iz0,jz1);
1435 dx02 = _mm_sub_ps(ix0,jx2);
1436 dy02 = _mm_sub_ps(iy0,jy2);
1437 dz02 = _mm_sub_ps(iz0,jz2);
1438 dx10 = _mm_sub_ps(ix1,jx0);
1439 dy10 = _mm_sub_ps(iy1,jy0);
1440 dz10 = _mm_sub_ps(iz1,jz0);
1441 dx11 = _mm_sub_ps(ix1,jx1);
1442 dy11 = _mm_sub_ps(iy1,jy1);
1443 dz11 = _mm_sub_ps(iz1,jz1);
1444 dx12 = _mm_sub_ps(ix1,jx2);
1445 dy12 = _mm_sub_ps(iy1,jy2);
1446 dz12 = _mm_sub_ps(iz1,jz2);
1447 dx20 = _mm_sub_ps(ix2,jx0);
1448 dy20 = _mm_sub_ps(iy2,jy0);
1449 dz20 = _mm_sub_ps(iz2,jz0);
1450 dx21 = _mm_sub_ps(ix2,jx1);
1451 dy21 = _mm_sub_ps(iy2,jy1);
1452 dz21 = _mm_sub_ps(iz2,jz1);
1453 dx22 = _mm_sub_ps(ix2,jx2);
1454 dy22 = _mm_sub_ps(iy2,jy2);
1455 dz22 = _mm_sub_ps(iz2,jz2);
1457 /* Calculate squared distance and things based on it */
1458 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1459 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1460 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1461 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1462 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1463 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1464 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1465 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1466 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1468 rinv00 = sse2_invsqrt_f(rsq00);
1469 rinv01 = sse2_invsqrt_f(rsq01);
1470 rinv02 = sse2_invsqrt_f(rsq02);
1471 rinv10 = sse2_invsqrt_f(rsq10);
1472 rinv11 = sse2_invsqrt_f(rsq11);
1473 rinv12 = sse2_invsqrt_f(rsq12);
1474 rinv20 = sse2_invsqrt_f(rsq20);
1475 rinv21 = sse2_invsqrt_f(rsq21);
1476 rinv22 = sse2_invsqrt_f(rsq22);
1478 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1479 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1480 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1481 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1482 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1483 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1484 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1485 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1486 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1488 fjx0 = _mm_setzero_ps();
1489 fjy0 = _mm_setzero_ps();
1490 fjz0 = _mm_setzero_ps();
1491 fjx1 = _mm_setzero_ps();
1492 fjy1 = _mm_setzero_ps();
1493 fjz1 = _mm_setzero_ps();
1494 fjx2 = _mm_setzero_ps();
1495 fjy2 = _mm_setzero_ps();
1496 fjz2 = _mm_setzero_ps();
1498 /**************************
1499 * CALCULATE INTERACTIONS *
1500 **************************/
1502 r00 = _mm_mul_ps(rsq00,rinv00);
1504 /* EWALD ELECTROSTATICS */
1506 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1507 ewrt = _mm_mul_ps(r00,ewtabscale);
1508 ewitab = _mm_cvttps_epi32(ewrt);
1509 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1510 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1511 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1513 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1514 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1516 /* LENNARD-JONES DISPERSION/REPULSION */
1518 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1519 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1521 fscal = _mm_add_ps(felec,fvdw);
1523 /* Calculate temporary vectorial force */
1524 tx = _mm_mul_ps(fscal,dx00);
1525 ty = _mm_mul_ps(fscal,dy00);
1526 tz = _mm_mul_ps(fscal,dz00);
1528 /* Update vectorial force */
1529 fix0 = _mm_add_ps(fix0,tx);
1530 fiy0 = _mm_add_ps(fiy0,ty);
1531 fiz0 = _mm_add_ps(fiz0,tz);
1533 fjx0 = _mm_add_ps(fjx0,tx);
1534 fjy0 = _mm_add_ps(fjy0,ty);
1535 fjz0 = _mm_add_ps(fjz0,tz);
1537 /**************************
1538 * CALCULATE INTERACTIONS *
1539 **************************/
1541 r01 = _mm_mul_ps(rsq01,rinv01);
1543 /* EWALD ELECTROSTATICS */
1545 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1546 ewrt = _mm_mul_ps(r01,ewtabscale);
1547 ewitab = _mm_cvttps_epi32(ewrt);
1548 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1549 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1550 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1552 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1553 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1557 /* Calculate temporary vectorial force */
1558 tx = _mm_mul_ps(fscal,dx01);
1559 ty = _mm_mul_ps(fscal,dy01);
1560 tz = _mm_mul_ps(fscal,dz01);
1562 /* Update vectorial force */
1563 fix0 = _mm_add_ps(fix0,tx);
1564 fiy0 = _mm_add_ps(fiy0,ty);
1565 fiz0 = _mm_add_ps(fiz0,tz);
1567 fjx1 = _mm_add_ps(fjx1,tx);
1568 fjy1 = _mm_add_ps(fjy1,ty);
1569 fjz1 = _mm_add_ps(fjz1,tz);
1571 /**************************
1572 * CALCULATE INTERACTIONS *
1573 **************************/
1575 r02 = _mm_mul_ps(rsq02,rinv02);
1577 /* EWALD ELECTROSTATICS */
1579 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1580 ewrt = _mm_mul_ps(r02,ewtabscale);
1581 ewitab = _mm_cvttps_epi32(ewrt);
1582 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1583 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1584 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1586 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1587 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1591 /* Calculate temporary vectorial force */
1592 tx = _mm_mul_ps(fscal,dx02);
1593 ty = _mm_mul_ps(fscal,dy02);
1594 tz = _mm_mul_ps(fscal,dz02);
1596 /* Update vectorial force */
1597 fix0 = _mm_add_ps(fix0,tx);
1598 fiy0 = _mm_add_ps(fiy0,ty);
1599 fiz0 = _mm_add_ps(fiz0,tz);
1601 fjx2 = _mm_add_ps(fjx2,tx);
1602 fjy2 = _mm_add_ps(fjy2,ty);
1603 fjz2 = _mm_add_ps(fjz2,tz);
1605 /**************************
1606 * CALCULATE INTERACTIONS *
1607 **************************/
1609 r10 = _mm_mul_ps(rsq10,rinv10);
1611 /* EWALD ELECTROSTATICS */
1613 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1614 ewrt = _mm_mul_ps(r10,ewtabscale);
1615 ewitab = _mm_cvttps_epi32(ewrt);
1616 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1617 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1618 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1620 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1621 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1625 /* Calculate temporary vectorial force */
1626 tx = _mm_mul_ps(fscal,dx10);
1627 ty = _mm_mul_ps(fscal,dy10);
1628 tz = _mm_mul_ps(fscal,dz10);
1630 /* Update vectorial force */
1631 fix1 = _mm_add_ps(fix1,tx);
1632 fiy1 = _mm_add_ps(fiy1,ty);
1633 fiz1 = _mm_add_ps(fiz1,tz);
1635 fjx0 = _mm_add_ps(fjx0,tx);
1636 fjy0 = _mm_add_ps(fjy0,ty);
1637 fjz0 = _mm_add_ps(fjz0,tz);
1639 /**************************
1640 * CALCULATE INTERACTIONS *
1641 **************************/
1643 r11 = _mm_mul_ps(rsq11,rinv11);
1645 /* EWALD ELECTROSTATICS */
1647 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1648 ewrt = _mm_mul_ps(r11,ewtabscale);
1649 ewitab = _mm_cvttps_epi32(ewrt);
1650 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1651 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1652 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1654 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1655 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1659 /* Calculate temporary vectorial force */
1660 tx = _mm_mul_ps(fscal,dx11);
1661 ty = _mm_mul_ps(fscal,dy11);
1662 tz = _mm_mul_ps(fscal,dz11);
1664 /* Update vectorial force */
1665 fix1 = _mm_add_ps(fix1,tx);
1666 fiy1 = _mm_add_ps(fiy1,ty);
1667 fiz1 = _mm_add_ps(fiz1,tz);
1669 fjx1 = _mm_add_ps(fjx1,tx);
1670 fjy1 = _mm_add_ps(fjy1,ty);
1671 fjz1 = _mm_add_ps(fjz1,tz);
1673 /**************************
1674 * CALCULATE INTERACTIONS *
1675 **************************/
1677 r12 = _mm_mul_ps(rsq12,rinv12);
1679 /* EWALD ELECTROSTATICS */
1681 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1682 ewrt = _mm_mul_ps(r12,ewtabscale);
1683 ewitab = _mm_cvttps_epi32(ewrt);
1684 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1685 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1686 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1688 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1689 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1693 /* Calculate temporary vectorial force */
1694 tx = _mm_mul_ps(fscal,dx12);
1695 ty = _mm_mul_ps(fscal,dy12);
1696 tz = _mm_mul_ps(fscal,dz12);
1698 /* Update vectorial force */
1699 fix1 = _mm_add_ps(fix1,tx);
1700 fiy1 = _mm_add_ps(fiy1,ty);
1701 fiz1 = _mm_add_ps(fiz1,tz);
1703 fjx2 = _mm_add_ps(fjx2,tx);
1704 fjy2 = _mm_add_ps(fjy2,ty);
1705 fjz2 = _mm_add_ps(fjz2,tz);
1707 /**************************
1708 * CALCULATE INTERACTIONS *
1709 **************************/
1711 r20 = _mm_mul_ps(rsq20,rinv20);
1713 /* EWALD ELECTROSTATICS */
1715 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1716 ewrt = _mm_mul_ps(r20,ewtabscale);
1717 ewitab = _mm_cvttps_epi32(ewrt);
1718 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1719 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1720 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1722 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1723 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1727 /* Calculate temporary vectorial force */
1728 tx = _mm_mul_ps(fscal,dx20);
1729 ty = _mm_mul_ps(fscal,dy20);
1730 tz = _mm_mul_ps(fscal,dz20);
1732 /* Update vectorial force */
1733 fix2 = _mm_add_ps(fix2,tx);
1734 fiy2 = _mm_add_ps(fiy2,ty);
1735 fiz2 = _mm_add_ps(fiz2,tz);
1737 fjx0 = _mm_add_ps(fjx0,tx);
1738 fjy0 = _mm_add_ps(fjy0,ty);
1739 fjz0 = _mm_add_ps(fjz0,tz);
1741 /**************************
1742 * CALCULATE INTERACTIONS *
1743 **************************/
1745 r21 = _mm_mul_ps(rsq21,rinv21);
1747 /* EWALD ELECTROSTATICS */
1749 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1750 ewrt = _mm_mul_ps(r21,ewtabscale);
1751 ewitab = _mm_cvttps_epi32(ewrt);
1752 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1753 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1754 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1756 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1757 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1761 /* Calculate temporary vectorial force */
1762 tx = _mm_mul_ps(fscal,dx21);
1763 ty = _mm_mul_ps(fscal,dy21);
1764 tz = _mm_mul_ps(fscal,dz21);
1766 /* Update vectorial force */
1767 fix2 = _mm_add_ps(fix2,tx);
1768 fiy2 = _mm_add_ps(fiy2,ty);
1769 fiz2 = _mm_add_ps(fiz2,tz);
1771 fjx1 = _mm_add_ps(fjx1,tx);
1772 fjy1 = _mm_add_ps(fjy1,ty);
1773 fjz1 = _mm_add_ps(fjz1,tz);
1775 /**************************
1776 * CALCULATE INTERACTIONS *
1777 **************************/
1779 r22 = _mm_mul_ps(rsq22,rinv22);
1781 /* EWALD ELECTROSTATICS */
1783 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1784 ewrt = _mm_mul_ps(r22,ewtabscale);
1785 ewitab = _mm_cvttps_epi32(ewrt);
1786 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1787 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1788 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1790 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1791 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1795 /* Calculate temporary vectorial force */
1796 tx = _mm_mul_ps(fscal,dx22);
1797 ty = _mm_mul_ps(fscal,dy22);
1798 tz = _mm_mul_ps(fscal,dz22);
1800 /* Update vectorial force */
1801 fix2 = _mm_add_ps(fix2,tx);
1802 fiy2 = _mm_add_ps(fiy2,ty);
1803 fiz2 = _mm_add_ps(fiz2,tz);
1805 fjx2 = _mm_add_ps(fjx2,tx);
1806 fjy2 = _mm_add_ps(fjy2,ty);
1807 fjz2 = _mm_add_ps(fjz2,tz);
1809 fjptrA = f+j_coord_offsetA;
1810 fjptrB = f+j_coord_offsetB;
1811 fjptrC = f+j_coord_offsetC;
1812 fjptrD = f+j_coord_offsetD;
1814 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1815 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1817 /* Inner loop uses 331 flops */
1820 if(jidx<j_index_end)
1823 /* Get j neighbor index, and coordinate index */
1824 jnrlistA = jjnr[jidx];
1825 jnrlistB = jjnr[jidx+1];
1826 jnrlistC = jjnr[jidx+2];
1827 jnrlistD = jjnr[jidx+3];
1828 /* Sign of each element will be negative for non-real atoms.
1829 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1830 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1832 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1833 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1834 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1835 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1836 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1837 j_coord_offsetA = DIM*jnrA;
1838 j_coord_offsetB = DIM*jnrB;
1839 j_coord_offsetC = DIM*jnrC;
1840 j_coord_offsetD = DIM*jnrD;
1842 /* load j atom coordinates */
1843 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1844 x+j_coord_offsetC,x+j_coord_offsetD,
1845 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1847 /* Calculate displacement vector */
1848 dx00 = _mm_sub_ps(ix0,jx0);
1849 dy00 = _mm_sub_ps(iy0,jy0);
1850 dz00 = _mm_sub_ps(iz0,jz0);
1851 dx01 = _mm_sub_ps(ix0,jx1);
1852 dy01 = _mm_sub_ps(iy0,jy1);
1853 dz01 = _mm_sub_ps(iz0,jz1);
1854 dx02 = _mm_sub_ps(ix0,jx2);
1855 dy02 = _mm_sub_ps(iy0,jy2);
1856 dz02 = _mm_sub_ps(iz0,jz2);
1857 dx10 = _mm_sub_ps(ix1,jx0);
1858 dy10 = _mm_sub_ps(iy1,jy0);
1859 dz10 = _mm_sub_ps(iz1,jz0);
1860 dx11 = _mm_sub_ps(ix1,jx1);
1861 dy11 = _mm_sub_ps(iy1,jy1);
1862 dz11 = _mm_sub_ps(iz1,jz1);
1863 dx12 = _mm_sub_ps(ix1,jx2);
1864 dy12 = _mm_sub_ps(iy1,jy2);
1865 dz12 = _mm_sub_ps(iz1,jz2);
1866 dx20 = _mm_sub_ps(ix2,jx0);
1867 dy20 = _mm_sub_ps(iy2,jy0);
1868 dz20 = _mm_sub_ps(iz2,jz0);
1869 dx21 = _mm_sub_ps(ix2,jx1);
1870 dy21 = _mm_sub_ps(iy2,jy1);
1871 dz21 = _mm_sub_ps(iz2,jz1);
1872 dx22 = _mm_sub_ps(ix2,jx2);
1873 dy22 = _mm_sub_ps(iy2,jy2);
1874 dz22 = _mm_sub_ps(iz2,jz2);
1876 /* Calculate squared distance and things based on it */
1877 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1878 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1879 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1880 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1881 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1882 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1883 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1884 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1885 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1887 rinv00 = sse2_invsqrt_f(rsq00);
1888 rinv01 = sse2_invsqrt_f(rsq01);
1889 rinv02 = sse2_invsqrt_f(rsq02);
1890 rinv10 = sse2_invsqrt_f(rsq10);
1891 rinv11 = sse2_invsqrt_f(rsq11);
1892 rinv12 = sse2_invsqrt_f(rsq12);
1893 rinv20 = sse2_invsqrt_f(rsq20);
1894 rinv21 = sse2_invsqrt_f(rsq21);
1895 rinv22 = sse2_invsqrt_f(rsq22);
1897 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1898 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1899 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1900 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1901 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1902 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1903 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1904 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1905 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1907 fjx0 = _mm_setzero_ps();
1908 fjy0 = _mm_setzero_ps();
1909 fjz0 = _mm_setzero_ps();
1910 fjx1 = _mm_setzero_ps();
1911 fjy1 = _mm_setzero_ps();
1912 fjz1 = _mm_setzero_ps();
1913 fjx2 = _mm_setzero_ps();
1914 fjy2 = _mm_setzero_ps();
1915 fjz2 = _mm_setzero_ps();
1917 /**************************
1918 * CALCULATE INTERACTIONS *
1919 **************************/
1921 r00 = _mm_mul_ps(rsq00,rinv00);
1922 r00 = _mm_andnot_ps(dummy_mask,r00);
1924 /* EWALD ELECTROSTATICS */
1926 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1927 ewrt = _mm_mul_ps(r00,ewtabscale);
1928 ewitab = _mm_cvttps_epi32(ewrt);
1929 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1930 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1931 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1933 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1934 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1936 /* LENNARD-JONES DISPERSION/REPULSION */
1938 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1939 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1941 fscal = _mm_add_ps(felec,fvdw);
1943 fscal = _mm_andnot_ps(dummy_mask,fscal);
1945 /* Calculate temporary vectorial force */
1946 tx = _mm_mul_ps(fscal,dx00);
1947 ty = _mm_mul_ps(fscal,dy00);
1948 tz = _mm_mul_ps(fscal,dz00);
1950 /* Update vectorial force */
1951 fix0 = _mm_add_ps(fix0,tx);
1952 fiy0 = _mm_add_ps(fiy0,ty);
1953 fiz0 = _mm_add_ps(fiz0,tz);
1955 fjx0 = _mm_add_ps(fjx0,tx);
1956 fjy0 = _mm_add_ps(fjy0,ty);
1957 fjz0 = _mm_add_ps(fjz0,tz);
1959 /**************************
1960 * CALCULATE INTERACTIONS *
1961 **************************/
1963 r01 = _mm_mul_ps(rsq01,rinv01);
1964 r01 = _mm_andnot_ps(dummy_mask,r01);
1966 /* EWALD ELECTROSTATICS */
1968 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1969 ewrt = _mm_mul_ps(r01,ewtabscale);
1970 ewitab = _mm_cvttps_epi32(ewrt);
1971 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1972 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1973 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1975 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1976 felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1980 fscal = _mm_andnot_ps(dummy_mask,fscal);
1982 /* Calculate temporary vectorial force */
1983 tx = _mm_mul_ps(fscal,dx01);
1984 ty = _mm_mul_ps(fscal,dy01);
1985 tz = _mm_mul_ps(fscal,dz01);
1987 /* Update vectorial force */
1988 fix0 = _mm_add_ps(fix0,tx);
1989 fiy0 = _mm_add_ps(fiy0,ty);
1990 fiz0 = _mm_add_ps(fiz0,tz);
1992 fjx1 = _mm_add_ps(fjx1,tx);
1993 fjy1 = _mm_add_ps(fjy1,ty);
1994 fjz1 = _mm_add_ps(fjz1,tz);
1996 /**************************
1997 * CALCULATE INTERACTIONS *
1998 **************************/
2000 r02 = _mm_mul_ps(rsq02,rinv02);
2001 r02 = _mm_andnot_ps(dummy_mask,r02);
2003 /* EWALD ELECTROSTATICS */
2005 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2006 ewrt = _mm_mul_ps(r02,ewtabscale);
2007 ewitab = _mm_cvttps_epi32(ewrt);
2008 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2009 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2010 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2012 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2013 felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
2017 fscal = _mm_andnot_ps(dummy_mask,fscal);
2019 /* Calculate temporary vectorial force */
2020 tx = _mm_mul_ps(fscal,dx02);
2021 ty = _mm_mul_ps(fscal,dy02);
2022 tz = _mm_mul_ps(fscal,dz02);
2024 /* Update vectorial force */
2025 fix0 = _mm_add_ps(fix0,tx);
2026 fiy0 = _mm_add_ps(fiy0,ty);
2027 fiz0 = _mm_add_ps(fiz0,tz);
2029 fjx2 = _mm_add_ps(fjx2,tx);
2030 fjy2 = _mm_add_ps(fjy2,ty);
2031 fjz2 = _mm_add_ps(fjz2,tz);
2033 /**************************
2034 * CALCULATE INTERACTIONS *
2035 **************************/
2037 r10 = _mm_mul_ps(rsq10,rinv10);
2038 r10 = _mm_andnot_ps(dummy_mask,r10);
2040 /* EWALD ELECTROSTATICS */
2042 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2043 ewrt = _mm_mul_ps(r10,ewtabscale);
2044 ewitab = _mm_cvttps_epi32(ewrt);
2045 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2046 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2047 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2049 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2050 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
2054 fscal = _mm_andnot_ps(dummy_mask,fscal);
2056 /* Calculate temporary vectorial force */
2057 tx = _mm_mul_ps(fscal,dx10);
2058 ty = _mm_mul_ps(fscal,dy10);
2059 tz = _mm_mul_ps(fscal,dz10);
2061 /* Update vectorial force */
2062 fix1 = _mm_add_ps(fix1,tx);
2063 fiy1 = _mm_add_ps(fiy1,ty);
2064 fiz1 = _mm_add_ps(fiz1,tz);
2066 fjx0 = _mm_add_ps(fjx0,tx);
2067 fjy0 = _mm_add_ps(fjy0,ty);
2068 fjz0 = _mm_add_ps(fjz0,tz);
2070 /**************************
2071 * CALCULATE INTERACTIONS *
2072 **************************/
2074 r11 = _mm_mul_ps(rsq11,rinv11);
2075 r11 = _mm_andnot_ps(dummy_mask,r11);
2077 /* EWALD ELECTROSTATICS */
2079 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2080 ewrt = _mm_mul_ps(r11,ewtabscale);
2081 ewitab = _mm_cvttps_epi32(ewrt);
2082 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2083 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2084 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2086 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2087 felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2091 fscal = _mm_andnot_ps(dummy_mask,fscal);
2093 /* Calculate temporary vectorial force */
2094 tx = _mm_mul_ps(fscal,dx11);
2095 ty = _mm_mul_ps(fscal,dy11);
2096 tz = _mm_mul_ps(fscal,dz11);
2098 /* Update vectorial force */
2099 fix1 = _mm_add_ps(fix1,tx);
2100 fiy1 = _mm_add_ps(fiy1,ty);
2101 fiz1 = _mm_add_ps(fiz1,tz);
2103 fjx1 = _mm_add_ps(fjx1,tx);
2104 fjy1 = _mm_add_ps(fjy1,ty);
2105 fjz1 = _mm_add_ps(fjz1,tz);
2107 /**************************
2108 * CALCULATE INTERACTIONS *
2109 **************************/
2111 r12 = _mm_mul_ps(rsq12,rinv12);
2112 r12 = _mm_andnot_ps(dummy_mask,r12);
2114 /* EWALD ELECTROSTATICS */
2116 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2117 ewrt = _mm_mul_ps(r12,ewtabscale);
2118 ewitab = _mm_cvttps_epi32(ewrt);
2119 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2120 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2121 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2123 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2124 felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2128 fscal = _mm_andnot_ps(dummy_mask,fscal);
2130 /* Calculate temporary vectorial force */
2131 tx = _mm_mul_ps(fscal,dx12);
2132 ty = _mm_mul_ps(fscal,dy12);
2133 tz = _mm_mul_ps(fscal,dz12);
2135 /* Update vectorial force */
2136 fix1 = _mm_add_ps(fix1,tx);
2137 fiy1 = _mm_add_ps(fiy1,ty);
2138 fiz1 = _mm_add_ps(fiz1,tz);
2140 fjx2 = _mm_add_ps(fjx2,tx);
2141 fjy2 = _mm_add_ps(fjy2,ty);
2142 fjz2 = _mm_add_ps(fjz2,tz);
2144 /**************************
2145 * CALCULATE INTERACTIONS *
2146 **************************/
2148 r20 = _mm_mul_ps(rsq20,rinv20);
2149 r20 = _mm_andnot_ps(dummy_mask,r20);
2151 /* EWALD ELECTROSTATICS */
2153 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2154 ewrt = _mm_mul_ps(r20,ewtabscale);
2155 ewitab = _mm_cvttps_epi32(ewrt);
2156 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2157 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2158 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2160 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2161 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
2165 fscal = _mm_andnot_ps(dummy_mask,fscal);
2167 /* Calculate temporary vectorial force */
2168 tx = _mm_mul_ps(fscal,dx20);
2169 ty = _mm_mul_ps(fscal,dy20);
2170 tz = _mm_mul_ps(fscal,dz20);
2172 /* Update vectorial force */
2173 fix2 = _mm_add_ps(fix2,tx);
2174 fiy2 = _mm_add_ps(fiy2,ty);
2175 fiz2 = _mm_add_ps(fiz2,tz);
2177 fjx0 = _mm_add_ps(fjx0,tx);
2178 fjy0 = _mm_add_ps(fjy0,ty);
2179 fjz0 = _mm_add_ps(fjz0,tz);
2181 /**************************
2182 * CALCULATE INTERACTIONS *
2183 **************************/
2185 r21 = _mm_mul_ps(rsq21,rinv21);
2186 r21 = _mm_andnot_ps(dummy_mask,r21);
2188 /* EWALD ELECTROSTATICS */
2190 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2191 ewrt = _mm_mul_ps(r21,ewtabscale);
2192 ewitab = _mm_cvttps_epi32(ewrt);
2193 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2194 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2195 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2197 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2198 felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2202 fscal = _mm_andnot_ps(dummy_mask,fscal);
2204 /* Calculate temporary vectorial force */
2205 tx = _mm_mul_ps(fscal,dx21);
2206 ty = _mm_mul_ps(fscal,dy21);
2207 tz = _mm_mul_ps(fscal,dz21);
2209 /* Update vectorial force */
2210 fix2 = _mm_add_ps(fix2,tx);
2211 fiy2 = _mm_add_ps(fiy2,ty);
2212 fiz2 = _mm_add_ps(fiz2,tz);
2214 fjx1 = _mm_add_ps(fjx1,tx);
2215 fjy1 = _mm_add_ps(fjy1,ty);
2216 fjz1 = _mm_add_ps(fjz1,tz);
2218 /**************************
2219 * CALCULATE INTERACTIONS *
2220 **************************/
2222 r22 = _mm_mul_ps(rsq22,rinv22);
2223 r22 = _mm_andnot_ps(dummy_mask,r22);
2225 /* EWALD ELECTROSTATICS */
2227 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2228 ewrt = _mm_mul_ps(r22,ewtabscale);
2229 ewitab = _mm_cvttps_epi32(ewrt);
2230 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2231 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2232 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2234 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2235 felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2239 fscal = _mm_andnot_ps(dummy_mask,fscal);
2241 /* Calculate temporary vectorial force */
2242 tx = _mm_mul_ps(fscal,dx22);
2243 ty = _mm_mul_ps(fscal,dy22);
2244 tz = _mm_mul_ps(fscal,dz22);
2246 /* Update vectorial force */
2247 fix2 = _mm_add_ps(fix2,tx);
2248 fiy2 = _mm_add_ps(fiy2,ty);
2249 fiz2 = _mm_add_ps(fiz2,tz);
2251 fjx2 = _mm_add_ps(fjx2,tx);
2252 fjy2 = _mm_add_ps(fjy2,ty);
2253 fjz2 = _mm_add_ps(fjz2,tz);
2255 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2256 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2257 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2258 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2260 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2261 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2263 /* Inner loop uses 340 flops */
2266 /* End of innermost loop */
2268 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2269 f+i_coord_offset,fshift+i_shift_offset);
2271 /* Increment number of inner iterations */
2272 inneriter += j_index_end - j_index_start;
2274 /* Outer loop uses 18 flops */
2277 /* Increment number of outer iterations */
2280 /* Update outer/inner flops */
2282 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*340);