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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_VF_avx_128_fma_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 AVX_128, 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 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 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
116 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
118 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
119 real rswitch_scalar,d_scalar;
120 __m128 dummy_mask,cutoff_mask;
121 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
122 __m128 one = _mm_set1_ps(1.0);
123 __m128 two = _mm_set1_ps(2.0);
129 jindex = nlist->jindex;
131 shiftidx = nlist->shift;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm_set1_ps(fr->epsfac);
136 charge = mdatoms->chargeA;
137 nvdwtype = fr->ntype;
139 vdwtype = mdatoms->typeA;
141 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
142 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
143 beta2 = _mm_mul_ps(beta,beta);
144 beta3 = _mm_mul_ps(beta,beta2);
145 ewtab = fr->ic->tabq_coul_FDV0;
146 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
147 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
149 /* Setup water-specific parameters */
150 inr = nlist->iinr[0];
151 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
152 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
153 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
154 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
156 jq0 = _mm_set1_ps(charge[inr+0]);
157 jq1 = _mm_set1_ps(charge[inr+1]);
158 jq2 = _mm_set1_ps(charge[inr+2]);
159 vdwjidx0A = 2*vdwtype[inr+0];
160 qq00 = _mm_mul_ps(iq0,jq0);
161 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
162 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
163 qq01 = _mm_mul_ps(iq0,jq1);
164 qq02 = _mm_mul_ps(iq0,jq2);
165 qq10 = _mm_mul_ps(iq1,jq0);
166 qq11 = _mm_mul_ps(iq1,jq1);
167 qq12 = _mm_mul_ps(iq1,jq2);
168 qq20 = _mm_mul_ps(iq2,jq0);
169 qq21 = _mm_mul_ps(iq2,jq1);
170 qq22 = _mm_mul_ps(iq2,jq2);
172 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
173 rcutoff_scalar = fr->rcoulomb;
174 rcutoff = _mm_set1_ps(rcutoff_scalar);
175 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
177 rswitch_scalar = fr->rcoulomb_switch;
178 rswitch = _mm_set1_ps(rswitch_scalar);
179 /* Setup switch parameters */
180 d_scalar = rcutoff_scalar-rswitch_scalar;
181 d = _mm_set1_ps(d_scalar);
182 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
183 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
184 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
185 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
186 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
187 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
189 /* Avoid stupid compiler warnings */
190 jnrA = jnrB = jnrC = jnrD = 0;
199 for(iidx=0;iidx<4*DIM;iidx++)
204 /* Start outer loop over neighborlists */
205 for(iidx=0; iidx<nri; iidx++)
207 /* Load shift vector for this list */
208 i_shift_offset = DIM*shiftidx[iidx];
210 /* Load limits for loop over neighbors */
211 j_index_start = jindex[iidx];
212 j_index_end = jindex[iidx+1];
214 /* Get outer coordinate index */
216 i_coord_offset = DIM*inr;
218 /* Load i particle coords and add shift vector */
219 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
220 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
222 fix0 = _mm_setzero_ps();
223 fiy0 = _mm_setzero_ps();
224 fiz0 = _mm_setzero_ps();
225 fix1 = _mm_setzero_ps();
226 fiy1 = _mm_setzero_ps();
227 fiz1 = _mm_setzero_ps();
228 fix2 = _mm_setzero_ps();
229 fiy2 = _mm_setzero_ps();
230 fiz2 = _mm_setzero_ps();
232 /* Reset potential sums */
233 velecsum = _mm_setzero_ps();
234 vvdwsum = _mm_setzero_ps();
236 /* Start inner kernel loop */
237 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
240 /* Get j neighbor index, and coordinate index */
245 j_coord_offsetA = DIM*jnrA;
246 j_coord_offsetB = DIM*jnrB;
247 j_coord_offsetC = DIM*jnrC;
248 j_coord_offsetD = DIM*jnrD;
250 /* load j atom coordinates */
251 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
252 x+j_coord_offsetC,x+j_coord_offsetD,
253 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
255 /* Calculate displacement vector */
256 dx00 = _mm_sub_ps(ix0,jx0);
257 dy00 = _mm_sub_ps(iy0,jy0);
258 dz00 = _mm_sub_ps(iz0,jz0);
259 dx01 = _mm_sub_ps(ix0,jx1);
260 dy01 = _mm_sub_ps(iy0,jy1);
261 dz01 = _mm_sub_ps(iz0,jz1);
262 dx02 = _mm_sub_ps(ix0,jx2);
263 dy02 = _mm_sub_ps(iy0,jy2);
264 dz02 = _mm_sub_ps(iz0,jz2);
265 dx10 = _mm_sub_ps(ix1,jx0);
266 dy10 = _mm_sub_ps(iy1,jy0);
267 dz10 = _mm_sub_ps(iz1,jz0);
268 dx11 = _mm_sub_ps(ix1,jx1);
269 dy11 = _mm_sub_ps(iy1,jy1);
270 dz11 = _mm_sub_ps(iz1,jz1);
271 dx12 = _mm_sub_ps(ix1,jx2);
272 dy12 = _mm_sub_ps(iy1,jy2);
273 dz12 = _mm_sub_ps(iz1,jz2);
274 dx20 = _mm_sub_ps(ix2,jx0);
275 dy20 = _mm_sub_ps(iy2,jy0);
276 dz20 = _mm_sub_ps(iz2,jz0);
277 dx21 = _mm_sub_ps(ix2,jx1);
278 dy21 = _mm_sub_ps(iy2,jy1);
279 dz21 = _mm_sub_ps(iz2,jz1);
280 dx22 = _mm_sub_ps(ix2,jx2);
281 dy22 = _mm_sub_ps(iy2,jy2);
282 dz22 = _mm_sub_ps(iz2,jz2);
284 /* Calculate squared distance and things based on it */
285 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
286 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
287 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
288 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
289 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
290 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
291 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
292 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
293 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
295 rinv00 = gmx_mm_invsqrt_ps(rsq00);
296 rinv01 = gmx_mm_invsqrt_ps(rsq01);
297 rinv02 = gmx_mm_invsqrt_ps(rsq02);
298 rinv10 = gmx_mm_invsqrt_ps(rsq10);
299 rinv11 = gmx_mm_invsqrt_ps(rsq11);
300 rinv12 = gmx_mm_invsqrt_ps(rsq12);
301 rinv20 = gmx_mm_invsqrt_ps(rsq20);
302 rinv21 = gmx_mm_invsqrt_ps(rsq21);
303 rinv22 = gmx_mm_invsqrt_ps(rsq22);
305 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
306 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
307 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
308 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
309 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
310 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
311 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
312 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
313 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
315 fjx0 = _mm_setzero_ps();
316 fjy0 = _mm_setzero_ps();
317 fjz0 = _mm_setzero_ps();
318 fjx1 = _mm_setzero_ps();
319 fjy1 = _mm_setzero_ps();
320 fjz1 = _mm_setzero_ps();
321 fjx2 = _mm_setzero_ps();
322 fjy2 = _mm_setzero_ps();
323 fjz2 = _mm_setzero_ps();
325 /**************************
326 * CALCULATE INTERACTIONS *
327 **************************/
329 if (gmx_mm_any_lt(rsq00,rcutoff2))
332 r00 = _mm_mul_ps(rsq00,rinv00);
334 /* EWALD ELECTROSTATICS */
336 /* Analytical PME correction */
337 zeta2 = _mm_mul_ps(beta2,rsq00);
338 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
339 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
340 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
341 felec = _mm_mul_ps(qq00,felec);
342 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
343 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
344 velec = _mm_mul_ps(qq00,velec);
346 /* LENNARD-JONES DISPERSION/REPULSION */
348 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
349 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
350 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
351 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
352 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
354 d = _mm_sub_ps(r00,rswitch);
355 d = _mm_max_ps(d,_mm_setzero_ps());
356 d2 = _mm_mul_ps(d,d);
357 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
359 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
361 /* Evaluate switch function */
362 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
363 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
364 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
365 velec = _mm_mul_ps(velec,sw);
366 vvdw = _mm_mul_ps(vvdw,sw);
367 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velec = _mm_and_ps(velec,cutoff_mask);
371 velecsum = _mm_add_ps(velecsum,velec);
372 vvdw = _mm_and_ps(vvdw,cutoff_mask);
373 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
375 fscal = _mm_add_ps(felec,fvdw);
377 fscal = _mm_and_ps(fscal,cutoff_mask);
379 /* Update vectorial force */
380 fix0 = _mm_macc_ps(dx00,fscal,fix0);
381 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
382 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
384 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
385 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
386 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
390 /**************************
391 * CALCULATE INTERACTIONS *
392 **************************/
394 if (gmx_mm_any_lt(rsq01,rcutoff2))
397 r01 = _mm_mul_ps(rsq01,rinv01);
399 /* EWALD ELECTROSTATICS */
401 /* Analytical PME correction */
402 zeta2 = _mm_mul_ps(beta2,rsq01);
403 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
404 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
405 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
406 felec = _mm_mul_ps(qq01,felec);
407 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
408 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
409 velec = _mm_mul_ps(qq01,velec);
411 d = _mm_sub_ps(r01,rswitch);
412 d = _mm_max_ps(d,_mm_setzero_ps());
413 d2 = _mm_mul_ps(d,d);
414 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
416 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
418 /* Evaluate switch function */
419 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
420 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv01,_mm_mul_ps(velec,dsw)) );
421 velec = _mm_mul_ps(velec,sw);
422 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
424 /* Update potential sum for this i atom from the interaction with this j atom. */
425 velec = _mm_and_ps(velec,cutoff_mask);
426 velecsum = _mm_add_ps(velecsum,velec);
430 fscal = _mm_and_ps(fscal,cutoff_mask);
432 /* Update vectorial force */
433 fix0 = _mm_macc_ps(dx01,fscal,fix0);
434 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
435 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
437 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
438 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
439 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
447 if (gmx_mm_any_lt(rsq02,rcutoff2))
450 r02 = _mm_mul_ps(rsq02,rinv02);
452 /* EWALD ELECTROSTATICS */
454 /* Analytical PME correction */
455 zeta2 = _mm_mul_ps(beta2,rsq02);
456 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
457 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
458 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
459 felec = _mm_mul_ps(qq02,felec);
460 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
461 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
462 velec = _mm_mul_ps(qq02,velec);
464 d = _mm_sub_ps(r02,rswitch);
465 d = _mm_max_ps(d,_mm_setzero_ps());
466 d2 = _mm_mul_ps(d,d);
467 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
469 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
471 /* Evaluate switch function */
472 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
473 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv02,_mm_mul_ps(velec,dsw)) );
474 velec = _mm_mul_ps(velec,sw);
475 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velec = _mm_and_ps(velec,cutoff_mask);
479 velecsum = _mm_add_ps(velecsum,velec);
483 fscal = _mm_and_ps(fscal,cutoff_mask);
485 /* Update vectorial force */
486 fix0 = _mm_macc_ps(dx02,fscal,fix0);
487 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
488 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
490 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
491 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
492 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 if (gmx_mm_any_lt(rsq10,rcutoff2))
503 r10 = _mm_mul_ps(rsq10,rinv10);
505 /* EWALD ELECTROSTATICS */
507 /* Analytical PME correction */
508 zeta2 = _mm_mul_ps(beta2,rsq10);
509 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
510 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
511 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
512 felec = _mm_mul_ps(qq10,felec);
513 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
514 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
515 velec = _mm_mul_ps(qq10,velec);
517 d = _mm_sub_ps(r10,rswitch);
518 d = _mm_max_ps(d,_mm_setzero_ps());
519 d2 = _mm_mul_ps(d,d);
520 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
522 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
524 /* Evaluate switch function */
525 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
526 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
527 velec = _mm_mul_ps(velec,sw);
528 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
530 /* Update potential sum for this i atom from the interaction with this j atom. */
531 velec = _mm_and_ps(velec,cutoff_mask);
532 velecsum = _mm_add_ps(velecsum,velec);
536 fscal = _mm_and_ps(fscal,cutoff_mask);
538 /* Update vectorial force */
539 fix1 = _mm_macc_ps(dx10,fscal,fix1);
540 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
541 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
543 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
544 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
545 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 if (gmx_mm_any_lt(rsq11,rcutoff2))
556 r11 = _mm_mul_ps(rsq11,rinv11);
558 /* EWALD ELECTROSTATICS */
560 /* Analytical PME correction */
561 zeta2 = _mm_mul_ps(beta2,rsq11);
562 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
563 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
564 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
565 felec = _mm_mul_ps(qq11,felec);
566 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
567 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
568 velec = _mm_mul_ps(qq11,velec);
570 d = _mm_sub_ps(r11,rswitch);
571 d = _mm_max_ps(d,_mm_setzero_ps());
572 d2 = _mm_mul_ps(d,d);
573 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
575 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
577 /* Evaluate switch function */
578 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
579 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
580 velec = _mm_mul_ps(velec,sw);
581 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
583 /* Update potential sum for this i atom from the interaction with this j atom. */
584 velec = _mm_and_ps(velec,cutoff_mask);
585 velecsum = _mm_add_ps(velecsum,velec);
589 fscal = _mm_and_ps(fscal,cutoff_mask);
591 /* Update vectorial force */
592 fix1 = _mm_macc_ps(dx11,fscal,fix1);
593 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
594 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
596 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
597 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
598 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
602 /**************************
603 * CALCULATE INTERACTIONS *
604 **************************/
606 if (gmx_mm_any_lt(rsq12,rcutoff2))
609 r12 = _mm_mul_ps(rsq12,rinv12);
611 /* EWALD ELECTROSTATICS */
613 /* Analytical PME correction */
614 zeta2 = _mm_mul_ps(beta2,rsq12);
615 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
616 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
617 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
618 felec = _mm_mul_ps(qq12,felec);
619 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
620 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
621 velec = _mm_mul_ps(qq12,velec);
623 d = _mm_sub_ps(r12,rswitch);
624 d = _mm_max_ps(d,_mm_setzero_ps());
625 d2 = _mm_mul_ps(d,d);
626 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
628 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
630 /* Evaluate switch function */
631 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
632 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
633 velec = _mm_mul_ps(velec,sw);
634 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
636 /* Update potential sum for this i atom from the interaction with this j atom. */
637 velec = _mm_and_ps(velec,cutoff_mask);
638 velecsum = _mm_add_ps(velecsum,velec);
642 fscal = _mm_and_ps(fscal,cutoff_mask);
644 /* Update vectorial force */
645 fix1 = _mm_macc_ps(dx12,fscal,fix1);
646 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
647 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
649 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
650 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
651 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
655 /**************************
656 * CALCULATE INTERACTIONS *
657 **************************/
659 if (gmx_mm_any_lt(rsq20,rcutoff2))
662 r20 = _mm_mul_ps(rsq20,rinv20);
664 /* EWALD ELECTROSTATICS */
666 /* Analytical PME correction */
667 zeta2 = _mm_mul_ps(beta2,rsq20);
668 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
669 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
670 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
671 felec = _mm_mul_ps(qq20,felec);
672 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
673 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
674 velec = _mm_mul_ps(qq20,velec);
676 d = _mm_sub_ps(r20,rswitch);
677 d = _mm_max_ps(d,_mm_setzero_ps());
678 d2 = _mm_mul_ps(d,d);
679 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
681 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
683 /* Evaluate switch function */
684 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
685 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
686 velec = _mm_mul_ps(velec,sw);
687 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
689 /* Update potential sum for this i atom from the interaction with this j atom. */
690 velec = _mm_and_ps(velec,cutoff_mask);
691 velecsum = _mm_add_ps(velecsum,velec);
695 fscal = _mm_and_ps(fscal,cutoff_mask);
697 /* Update vectorial force */
698 fix2 = _mm_macc_ps(dx20,fscal,fix2);
699 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
700 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
702 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
703 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
704 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
708 /**************************
709 * CALCULATE INTERACTIONS *
710 **************************/
712 if (gmx_mm_any_lt(rsq21,rcutoff2))
715 r21 = _mm_mul_ps(rsq21,rinv21);
717 /* EWALD ELECTROSTATICS */
719 /* Analytical PME correction */
720 zeta2 = _mm_mul_ps(beta2,rsq21);
721 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
722 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
723 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
724 felec = _mm_mul_ps(qq21,felec);
725 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
726 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
727 velec = _mm_mul_ps(qq21,velec);
729 d = _mm_sub_ps(r21,rswitch);
730 d = _mm_max_ps(d,_mm_setzero_ps());
731 d2 = _mm_mul_ps(d,d);
732 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
734 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
736 /* Evaluate switch function */
737 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
738 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
739 velec = _mm_mul_ps(velec,sw);
740 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
742 /* Update potential sum for this i atom from the interaction with this j atom. */
743 velec = _mm_and_ps(velec,cutoff_mask);
744 velecsum = _mm_add_ps(velecsum,velec);
748 fscal = _mm_and_ps(fscal,cutoff_mask);
750 /* Update vectorial force */
751 fix2 = _mm_macc_ps(dx21,fscal,fix2);
752 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
753 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
755 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
756 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
757 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
761 /**************************
762 * CALCULATE INTERACTIONS *
763 **************************/
765 if (gmx_mm_any_lt(rsq22,rcutoff2))
768 r22 = _mm_mul_ps(rsq22,rinv22);
770 /* EWALD ELECTROSTATICS */
772 /* Analytical PME correction */
773 zeta2 = _mm_mul_ps(beta2,rsq22);
774 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
775 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
776 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
777 felec = _mm_mul_ps(qq22,felec);
778 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
779 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
780 velec = _mm_mul_ps(qq22,velec);
782 d = _mm_sub_ps(r22,rswitch);
783 d = _mm_max_ps(d,_mm_setzero_ps());
784 d2 = _mm_mul_ps(d,d);
785 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
787 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
789 /* Evaluate switch function */
790 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
791 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
792 velec = _mm_mul_ps(velec,sw);
793 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
795 /* Update potential sum for this i atom from the interaction with this j atom. */
796 velec = _mm_and_ps(velec,cutoff_mask);
797 velecsum = _mm_add_ps(velecsum,velec);
801 fscal = _mm_and_ps(fscal,cutoff_mask);
803 /* Update vectorial force */
804 fix2 = _mm_macc_ps(dx22,fscal,fix2);
805 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
806 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
808 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
809 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
810 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
814 fjptrA = f+j_coord_offsetA;
815 fjptrB = f+j_coord_offsetB;
816 fjptrC = f+j_coord_offsetC;
817 fjptrD = f+j_coord_offsetD;
819 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
820 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
822 /* Inner loop uses 495 flops */
828 /* Get j neighbor index, and coordinate index */
829 jnrlistA = jjnr[jidx];
830 jnrlistB = jjnr[jidx+1];
831 jnrlistC = jjnr[jidx+2];
832 jnrlistD = jjnr[jidx+3];
833 /* Sign of each element will be negative for non-real atoms.
834 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
835 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
837 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
838 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
839 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
840 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
841 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
842 j_coord_offsetA = DIM*jnrA;
843 j_coord_offsetB = DIM*jnrB;
844 j_coord_offsetC = DIM*jnrC;
845 j_coord_offsetD = DIM*jnrD;
847 /* load j atom coordinates */
848 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
849 x+j_coord_offsetC,x+j_coord_offsetD,
850 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
852 /* Calculate displacement vector */
853 dx00 = _mm_sub_ps(ix0,jx0);
854 dy00 = _mm_sub_ps(iy0,jy0);
855 dz00 = _mm_sub_ps(iz0,jz0);
856 dx01 = _mm_sub_ps(ix0,jx1);
857 dy01 = _mm_sub_ps(iy0,jy1);
858 dz01 = _mm_sub_ps(iz0,jz1);
859 dx02 = _mm_sub_ps(ix0,jx2);
860 dy02 = _mm_sub_ps(iy0,jy2);
861 dz02 = _mm_sub_ps(iz0,jz2);
862 dx10 = _mm_sub_ps(ix1,jx0);
863 dy10 = _mm_sub_ps(iy1,jy0);
864 dz10 = _mm_sub_ps(iz1,jz0);
865 dx11 = _mm_sub_ps(ix1,jx1);
866 dy11 = _mm_sub_ps(iy1,jy1);
867 dz11 = _mm_sub_ps(iz1,jz1);
868 dx12 = _mm_sub_ps(ix1,jx2);
869 dy12 = _mm_sub_ps(iy1,jy2);
870 dz12 = _mm_sub_ps(iz1,jz2);
871 dx20 = _mm_sub_ps(ix2,jx0);
872 dy20 = _mm_sub_ps(iy2,jy0);
873 dz20 = _mm_sub_ps(iz2,jz0);
874 dx21 = _mm_sub_ps(ix2,jx1);
875 dy21 = _mm_sub_ps(iy2,jy1);
876 dz21 = _mm_sub_ps(iz2,jz1);
877 dx22 = _mm_sub_ps(ix2,jx2);
878 dy22 = _mm_sub_ps(iy2,jy2);
879 dz22 = _mm_sub_ps(iz2,jz2);
881 /* Calculate squared distance and things based on it */
882 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
883 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
884 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
885 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
886 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
887 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
888 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
889 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
890 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
892 rinv00 = gmx_mm_invsqrt_ps(rsq00);
893 rinv01 = gmx_mm_invsqrt_ps(rsq01);
894 rinv02 = gmx_mm_invsqrt_ps(rsq02);
895 rinv10 = gmx_mm_invsqrt_ps(rsq10);
896 rinv11 = gmx_mm_invsqrt_ps(rsq11);
897 rinv12 = gmx_mm_invsqrt_ps(rsq12);
898 rinv20 = gmx_mm_invsqrt_ps(rsq20);
899 rinv21 = gmx_mm_invsqrt_ps(rsq21);
900 rinv22 = gmx_mm_invsqrt_ps(rsq22);
902 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
903 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
904 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
905 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
906 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
907 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
908 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
909 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
910 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
912 fjx0 = _mm_setzero_ps();
913 fjy0 = _mm_setzero_ps();
914 fjz0 = _mm_setzero_ps();
915 fjx1 = _mm_setzero_ps();
916 fjy1 = _mm_setzero_ps();
917 fjz1 = _mm_setzero_ps();
918 fjx2 = _mm_setzero_ps();
919 fjy2 = _mm_setzero_ps();
920 fjz2 = _mm_setzero_ps();
922 /**************************
923 * CALCULATE INTERACTIONS *
924 **************************/
926 if (gmx_mm_any_lt(rsq00,rcutoff2))
929 r00 = _mm_mul_ps(rsq00,rinv00);
930 r00 = _mm_andnot_ps(dummy_mask,r00);
932 /* EWALD ELECTROSTATICS */
934 /* Analytical PME correction */
935 zeta2 = _mm_mul_ps(beta2,rsq00);
936 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
937 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
938 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
939 felec = _mm_mul_ps(qq00,felec);
940 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
941 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
942 velec = _mm_mul_ps(qq00,velec);
944 /* LENNARD-JONES DISPERSION/REPULSION */
946 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
947 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
948 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
949 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
950 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
952 d = _mm_sub_ps(r00,rswitch);
953 d = _mm_max_ps(d,_mm_setzero_ps());
954 d2 = _mm_mul_ps(d,d);
955 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
957 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
959 /* Evaluate switch function */
960 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
961 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
962 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
963 velec = _mm_mul_ps(velec,sw);
964 vvdw = _mm_mul_ps(vvdw,sw);
965 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
967 /* Update potential sum for this i atom from the interaction with this j atom. */
968 velec = _mm_and_ps(velec,cutoff_mask);
969 velec = _mm_andnot_ps(dummy_mask,velec);
970 velecsum = _mm_add_ps(velecsum,velec);
971 vvdw = _mm_and_ps(vvdw,cutoff_mask);
972 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
973 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
975 fscal = _mm_add_ps(felec,fvdw);
977 fscal = _mm_and_ps(fscal,cutoff_mask);
979 fscal = _mm_andnot_ps(dummy_mask,fscal);
981 /* Update vectorial force */
982 fix0 = _mm_macc_ps(dx00,fscal,fix0);
983 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
984 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
986 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
987 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
988 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
992 /**************************
993 * CALCULATE INTERACTIONS *
994 **************************/
996 if (gmx_mm_any_lt(rsq01,rcutoff2))
999 r01 = _mm_mul_ps(rsq01,rinv01);
1000 r01 = _mm_andnot_ps(dummy_mask,r01);
1002 /* EWALD ELECTROSTATICS */
1004 /* Analytical PME correction */
1005 zeta2 = _mm_mul_ps(beta2,rsq01);
1006 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
1007 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1008 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1009 felec = _mm_mul_ps(qq01,felec);
1010 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1011 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
1012 velec = _mm_mul_ps(qq01,velec);
1014 d = _mm_sub_ps(r01,rswitch);
1015 d = _mm_max_ps(d,_mm_setzero_ps());
1016 d2 = _mm_mul_ps(d,d);
1017 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1019 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1021 /* Evaluate switch function */
1022 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1023 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv01,_mm_mul_ps(velec,dsw)) );
1024 velec = _mm_mul_ps(velec,sw);
1025 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1027 /* Update potential sum for this i atom from the interaction with this j atom. */
1028 velec = _mm_and_ps(velec,cutoff_mask);
1029 velec = _mm_andnot_ps(dummy_mask,velec);
1030 velecsum = _mm_add_ps(velecsum,velec);
1034 fscal = _mm_and_ps(fscal,cutoff_mask);
1036 fscal = _mm_andnot_ps(dummy_mask,fscal);
1038 /* Update vectorial force */
1039 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1040 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1041 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1043 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1044 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1045 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1049 /**************************
1050 * CALCULATE INTERACTIONS *
1051 **************************/
1053 if (gmx_mm_any_lt(rsq02,rcutoff2))
1056 r02 = _mm_mul_ps(rsq02,rinv02);
1057 r02 = _mm_andnot_ps(dummy_mask,r02);
1059 /* EWALD ELECTROSTATICS */
1061 /* Analytical PME correction */
1062 zeta2 = _mm_mul_ps(beta2,rsq02);
1063 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
1064 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1065 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1066 felec = _mm_mul_ps(qq02,felec);
1067 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1068 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
1069 velec = _mm_mul_ps(qq02,velec);
1071 d = _mm_sub_ps(r02,rswitch);
1072 d = _mm_max_ps(d,_mm_setzero_ps());
1073 d2 = _mm_mul_ps(d,d);
1074 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1076 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1078 /* Evaluate switch function */
1079 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1080 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv02,_mm_mul_ps(velec,dsw)) );
1081 velec = _mm_mul_ps(velec,sw);
1082 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1084 /* Update potential sum for this i atom from the interaction with this j atom. */
1085 velec = _mm_and_ps(velec,cutoff_mask);
1086 velec = _mm_andnot_ps(dummy_mask,velec);
1087 velecsum = _mm_add_ps(velecsum,velec);
1091 fscal = _mm_and_ps(fscal,cutoff_mask);
1093 fscal = _mm_andnot_ps(dummy_mask,fscal);
1095 /* Update vectorial force */
1096 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1097 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1098 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1100 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1101 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1102 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1106 /**************************
1107 * CALCULATE INTERACTIONS *
1108 **************************/
1110 if (gmx_mm_any_lt(rsq10,rcutoff2))
1113 r10 = _mm_mul_ps(rsq10,rinv10);
1114 r10 = _mm_andnot_ps(dummy_mask,r10);
1116 /* EWALD ELECTROSTATICS */
1118 /* Analytical PME correction */
1119 zeta2 = _mm_mul_ps(beta2,rsq10);
1120 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1121 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1122 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1123 felec = _mm_mul_ps(qq10,felec);
1124 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1125 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
1126 velec = _mm_mul_ps(qq10,velec);
1128 d = _mm_sub_ps(r10,rswitch);
1129 d = _mm_max_ps(d,_mm_setzero_ps());
1130 d2 = _mm_mul_ps(d,d);
1131 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1133 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1135 /* Evaluate switch function */
1136 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1137 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1138 velec = _mm_mul_ps(velec,sw);
1139 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1141 /* Update potential sum for this i atom from the interaction with this j atom. */
1142 velec = _mm_and_ps(velec,cutoff_mask);
1143 velec = _mm_andnot_ps(dummy_mask,velec);
1144 velecsum = _mm_add_ps(velecsum,velec);
1148 fscal = _mm_and_ps(fscal,cutoff_mask);
1150 fscal = _mm_andnot_ps(dummy_mask,fscal);
1152 /* Update vectorial force */
1153 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1154 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1155 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1157 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1158 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1159 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1163 /**************************
1164 * CALCULATE INTERACTIONS *
1165 **************************/
1167 if (gmx_mm_any_lt(rsq11,rcutoff2))
1170 r11 = _mm_mul_ps(rsq11,rinv11);
1171 r11 = _mm_andnot_ps(dummy_mask,r11);
1173 /* EWALD ELECTROSTATICS */
1175 /* Analytical PME correction */
1176 zeta2 = _mm_mul_ps(beta2,rsq11);
1177 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1178 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1179 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1180 felec = _mm_mul_ps(qq11,felec);
1181 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1182 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
1183 velec = _mm_mul_ps(qq11,velec);
1185 d = _mm_sub_ps(r11,rswitch);
1186 d = _mm_max_ps(d,_mm_setzero_ps());
1187 d2 = _mm_mul_ps(d,d);
1188 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1190 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1192 /* Evaluate switch function */
1193 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1194 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
1195 velec = _mm_mul_ps(velec,sw);
1196 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1198 /* Update potential sum for this i atom from the interaction with this j atom. */
1199 velec = _mm_and_ps(velec,cutoff_mask);
1200 velec = _mm_andnot_ps(dummy_mask,velec);
1201 velecsum = _mm_add_ps(velecsum,velec);
1205 fscal = _mm_and_ps(fscal,cutoff_mask);
1207 fscal = _mm_andnot_ps(dummy_mask,fscal);
1209 /* Update vectorial force */
1210 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1211 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1212 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1214 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1215 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1216 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1220 /**************************
1221 * CALCULATE INTERACTIONS *
1222 **************************/
1224 if (gmx_mm_any_lt(rsq12,rcutoff2))
1227 r12 = _mm_mul_ps(rsq12,rinv12);
1228 r12 = _mm_andnot_ps(dummy_mask,r12);
1230 /* EWALD ELECTROSTATICS */
1232 /* Analytical PME correction */
1233 zeta2 = _mm_mul_ps(beta2,rsq12);
1234 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1235 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1236 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1237 felec = _mm_mul_ps(qq12,felec);
1238 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1239 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
1240 velec = _mm_mul_ps(qq12,velec);
1242 d = _mm_sub_ps(r12,rswitch);
1243 d = _mm_max_ps(d,_mm_setzero_ps());
1244 d2 = _mm_mul_ps(d,d);
1245 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1247 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1249 /* Evaluate switch function */
1250 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1251 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
1252 velec = _mm_mul_ps(velec,sw);
1253 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1255 /* Update potential sum for this i atom from the interaction with this j atom. */
1256 velec = _mm_and_ps(velec,cutoff_mask);
1257 velec = _mm_andnot_ps(dummy_mask,velec);
1258 velecsum = _mm_add_ps(velecsum,velec);
1262 fscal = _mm_and_ps(fscal,cutoff_mask);
1264 fscal = _mm_andnot_ps(dummy_mask,fscal);
1266 /* Update vectorial force */
1267 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1268 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1269 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1271 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1272 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1273 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1277 /**************************
1278 * CALCULATE INTERACTIONS *
1279 **************************/
1281 if (gmx_mm_any_lt(rsq20,rcutoff2))
1284 r20 = _mm_mul_ps(rsq20,rinv20);
1285 r20 = _mm_andnot_ps(dummy_mask,r20);
1287 /* EWALD ELECTROSTATICS */
1289 /* Analytical PME correction */
1290 zeta2 = _mm_mul_ps(beta2,rsq20);
1291 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1292 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1293 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1294 felec = _mm_mul_ps(qq20,felec);
1295 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1296 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
1297 velec = _mm_mul_ps(qq20,velec);
1299 d = _mm_sub_ps(r20,rswitch);
1300 d = _mm_max_ps(d,_mm_setzero_ps());
1301 d2 = _mm_mul_ps(d,d);
1302 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1304 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1306 /* Evaluate switch function */
1307 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1308 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1309 velec = _mm_mul_ps(velec,sw);
1310 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1312 /* Update potential sum for this i atom from the interaction with this j atom. */
1313 velec = _mm_and_ps(velec,cutoff_mask);
1314 velec = _mm_andnot_ps(dummy_mask,velec);
1315 velecsum = _mm_add_ps(velecsum,velec);
1319 fscal = _mm_and_ps(fscal,cutoff_mask);
1321 fscal = _mm_andnot_ps(dummy_mask,fscal);
1323 /* Update vectorial force */
1324 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1325 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1326 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1328 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1329 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1330 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1334 /**************************
1335 * CALCULATE INTERACTIONS *
1336 **************************/
1338 if (gmx_mm_any_lt(rsq21,rcutoff2))
1341 r21 = _mm_mul_ps(rsq21,rinv21);
1342 r21 = _mm_andnot_ps(dummy_mask,r21);
1344 /* EWALD ELECTROSTATICS */
1346 /* Analytical PME correction */
1347 zeta2 = _mm_mul_ps(beta2,rsq21);
1348 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1349 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1350 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1351 felec = _mm_mul_ps(qq21,felec);
1352 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1353 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
1354 velec = _mm_mul_ps(qq21,velec);
1356 d = _mm_sub_ps(r21,rswitch);
1357 d = _mm_max_ps(d,_mm_setzero_ps());
1358 d2 = _mm_mul_ps(d,d);
1359 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1361 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1363 /* Evaluate switch function */
1364 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1365 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
1366 velec = _mm_mul_ps(velec,sw);
1367 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1369 /* Update potential sum for this i atom from the interaction with this j atom. */
1370 velec = _mm_and_ps(velec,cutoff_mask);
1371 velec = _mm_andnot_ps(dummy_mask,velec);
1372 velecsum = _mm_add_ps(velecsum,velec);
1376 fscal = _mm_and_ps(fscal,cutoff_mask);
1378 fscal = _mm_andnot_ps(dummy_mask,fscal);
1380 /* Update vectorial force */
1381 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1382 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1383 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1385 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1386 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1387 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1391 /**************************
1392 * CALCULATE INTERACTIONS *
1393 **************************/
1395 if (gmx_mm_any_lt(rsq22,rcutoff2))
1398 r22 = _mm_mul_ps(rsq22,rinv22);
1399 r22 = _mm_andnot_ps(dummy_mask,r22);
1401 /* EWALD ELECTROSTATICS */
1403 /* Analytical PME correction */
1404 zeta2 = _mm_mul_ps(beta2,rsq22);
1405 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1406 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1407 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1408 felec = _mm_mul_ps(qq22,felec);
1409 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1410 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
1411 velec = _mm_mul_ps(qq22,velec);
1413 d = _mm_sub_ps(r22,rswitch);
1414 d = _mm_max_ps(d,_mm_setzero_ps());
1415 d2 = _mm_mul_ps(d,d);
1416 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1418 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1420 /* Evaluate switch function */
1421 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1422 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
1423 velec = _mm_mul_ps(velec,sw);
1424 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1426 /* Update potential sum for this i atom from the interaction with this j atom. */
1427 velec = _mm_and_ps(velec,cutoff_mask);
1428 velec = _mm_andnot_ps(dummy_mask,velec);
1429 velecsum = _mm_add_ps(velecsum,velec);
1433 fscal = _mm_and_ps(fscal,cutoff_mask);
1435 fscal = _mm_andnot_ps(dummy_mask,fscal);
1437 /* Update vectorial force */
1438 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1439 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1440 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1442 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1443 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1444 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1448 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1449 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1450 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1451 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1453 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1454 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1456 /* Inner loop uses 504 flops */
1459 /* End of innermost loop */
1461 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1462 f+i_coord_offset,fshift+i_shift_offset);
1465 /* Update potential energies */
1466 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1467 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1469 /* Increment number of inner iterations */
1470 inneriter += j_index_end - j_index_start;
1472 /* Outer loop uses 20 flops */
1475 /* Increment number of outer iterations */
1478 /* Update outer/inner flops */
1480 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*504);
1483 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_F_avx_128_fma_single
1484 * Electrostatics interaction: Ewald
1485 * VdW interaction: LennardJones
1486 * Geometry: Water3-Water3
1487 * Calculate force/pot: Force
1490 nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_F_avx_128_fma_single
1491 (t_nblist * gmx_restrict nlist,
1492 rvec * gmx_restrict xx,
1493 rvec * gmx_restrict ff,
1494 t_forcerec * gmx_restrict fr,
1495 t_mdatoms * gmx_restrict mdatoms,
1496 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1497 t_nrnb * gmx_restrict nrnb)
1499 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1500 * just 0 for non-waters.
1501 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1502 * jnr indices corresponding to data put in the four positions in the SIMD register.
1504 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1505 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1506 int jnrA,jnrB,jnrC,jnrD;
1507 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1508 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1509 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1510 real rcutoff_scalar;
1511 real *shiftvec,*fshift,*x,*f;
1512 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1513 real scratch[4*DIM];
1514 __m128 fscal,rcutoff,rcutoff2,jidxall;
1516 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1518 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1520 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1521 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1522 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1523 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1524 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1525 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1526 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1527 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1528 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1529 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1530 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1531 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1532 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1533 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1534 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1535 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1536 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1539 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1542 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1543 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1545 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1546 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1548 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1549 real rswitch_scalar,d_scalar;
1550 __m128 dummy_mask,cutoff_mask;
1551 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1552 __m128 one = _mm_set1_ps(1.0);
1553 __m128 two = _mm_set1_ps(2.0);
1559 jindex = nlist->jindex;
1561 shiftidx = nlist->shift;
1563 shiftvec = fr->shift_vec[0];
1564 fshift = fr->fshift[0];
1565 facel = _mm_set1_ps(fr->epsfac);
1566 charge = mdatoms->chargeA;
1567 nvdwtype = fr->ntype;
1568 vdwparam = fr->nbfp;
1569 vdwtype = mdatoms->typeA;
1571 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1572 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1573 beta2 = _mm_mul_ps(beta,beta);
1574 beta3 = _mm_mul_ps(beta,beta2);
1575 ewtab = fr->ic->tabq_coul_FDV0;
1576 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1577 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1579 /* Setup water-specific parameters */
1580 inr = nlist->iinr[0];
1581 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1582 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1583 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1584 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1586 jq0 = _mm_set1_ps(charge[inr+0]);
1587 jq1 = _mm_set1_ps(charge[inr+1]);
1588 jq2 = _mm_set1_ps(charge[inr+2]);
1589 vdwjidx0A = 2*vdwtype[inr+0];
1590 qq00 = _mm_mul_ps(iq0,jq0);
1591 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1592 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1593 qq01 = _mm_mul_ps(iq0,jq1);
1594 qq02 = _mm_mul_ps(iq0,jq2);
1595 qq10 = _mm_mul_ps(iq1,jq0);
1596 qq11 = _mm_mul_ps(iq1,jq1);
1597 qq12 = _mm_mul_ps(iq1,jq2);
1598 qq20 = _mm_mul_ps(iq2,jq0);
1599 qq21 = _mm_mul_ps(iq2,jq1);
1600 qq22 = _mm_mul_ps(iq2,jq2);
1602 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1603 rcutoff_scalar = fr->rcoulomb;
1604 rcutoff = _mm_set1_ps(rcutoff_scalar);
1605 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1607 rswitch_scalar = fr->rcoulomb_switch;
1608 rswitch = _mm_set1_ps(rswitch_scalar);
1609 /* Setup switch parameters */
1610 d_scalar = rcutoff_scalar-rswitch_scalar;
1611 d = _mm_set1_ps(d_scalar);
1612 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1613 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1614 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1615 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1616 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1617 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1619 /* Avoid stupid compiler warnings */
1620 jnrA = jnrB = jnrC = jnrD = 0;
1621 j_coord_offsetA = 0;
1622 j_coord_offsetB = 0;
1623 j_coord_offsetC = 0;
1624 j_coord_offsetD = 0;
1629 for(iidx=0;iidx<4*DIM;iidx++)
1631 scratch[iidx] = 0.0;
1634 /* Start outer loop over neighborlists */
1635 for(iidx=0; iidx<nri; iidx++)
1637 /* Load shift vector for this list */
1638 i_shift_offset = DIM*shiftidx[iidx];
1640 /* Load limits for loop over neighbors */
1641 j_index_start = jindex[iidx];
1642 j_index_end = jindex[iidx+1];
1644 /* Get outer coordinate index */
1646 i_coord_offset = DIM*inr;
1648 /* Load i particle coords and add shift vector */
1649 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1650 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1652 fix0 = _mm_setzero_ps();
1653 fiy0 = _mm_setzero_ps();
1654 fiz0 = _mm_setzero_ps();
1655 fix1 = _mm_setzero_ps();
1656 fiy1 = _mm_setzero_ps();
1657 fiz1 = _mm_setzero_ps();
1658 fix2 = _mm_setzero_ps();
1659 fiy2 = _mm_setzero_ps();
1660 fiz2 = _mm_setzero_ps();
1662 /* Start inner kernel loop */
1663 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1666 /* Get j neighbor index, and coordinate index */
1668 jnrB = jjnr[jidx+1];
1669 jnrC = jjnr[jidx+2];
1670 jnrD = jjnr[jidx+3];
1671 j_coord_offsetA = DIM*jnrA;
1672 j_coord_offsetB = DIM*jnrB;
1673 j_coord_offsetC = DIM*jnrC;
1674 j_coord_offsetD = DIM*jnrD;
1676 /* load j atom coordinates */
1677 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1678 x+j_coord_offsetC,x+j_coord_offsetD,
1679 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1681 /* Calculate displacement vector */
1682 dx00 = _mm_sub_ps(ix0,jx0);
1683 dy00 = _mm_sub_ps(iy0,jy0);
1684 dz00 = _mm_sub_ps(iz0,jz0);
1685 dx01 = _mm_sub_ps(ix0,jx1);
1686 dy01 = _mm_sub_ps(iy0,jy1);
1687 dz01 = _mm_sub_ps(iz0,jz1);
1688 dx02 = _mm_sub_ps(ix0,jx2);
1689 dy02 = _mm_sub_ps(iy0,jy2);
1690 dz02 = _mm_sub_ps(iz0,jz2);
1691 dx10 = _mm_sub_ps(ix1,jx0);
1692 dy10 = _mm_sub_ps(iy1,jy0);
1693 dz10 = _mm_sub_ps(iz1,jz0);
1694 dx11 = _mm_sub_ps(ix1,jx1);
1695 dy11 = _mm_sub_ps(iy1,jy1);
1696 dz11 = _mm_sub_ps(iz1,jz1);
1697 dx12 = _mm_sub_ps(ix1,jx2);
1698 dy12 = _mm_sub_ps(iy1,jy2);
1699 dz12 = _mm_sub_ps(iz1,jz2);
1700 dx20 = _mm_sub_ps(ix2,jx0);
1701 dy20 = _mm_sub_ps(iy2,jy0);
1702 dz20 = _mm_sub_ps(iz2,jz0);
1703 dx21 = _mm_sub_ps(ix2,jx1);
1704 dy21 = _mm_sub_ps(iy2,jy1);
1705 dz21 = _mm_sub_ps(iz2,jz1);
1706 dx22 = _mm_sub_ps(ix2,jx2);
1707 dy22 = _mm_sub_ps(iy2,jy2);
1708 dz22 = _mm_sub_ps(iz2,jz2);
1710 /* Calculate squared distance and things based on it */
1711 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1712 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1713 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1714 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1715 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1716 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1717 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1718 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1719 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1721 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1722 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1723 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1724 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1725 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1726 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1727 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1728 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1729 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1731 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1732 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1733 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1734 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1735 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1736 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1737 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1738 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1739 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1741 fjx0 = _mm_setzero_ps();
1742 fjy0 = _mm_setzero_ps();
1743 fjz0 = _mm_setzero_ps();
1744 fjx1 = _mm_setzero_ps();
1745 fjy1 = _mm_setzero_ps();
1746 fjz1 = _mm_setzero_ps();
1747 fjx2 = _mm_setzero_ps();
1748 fjy2 = _mm_setzero_ps();
1749 fjz2 = _mm_setzero_ps();
1751 /**************************
1752 * CALCULATE INTERACTIONS *
1753 **************************/
1755 if (gmx_mm_any_lt(rsq00,rcutoff2))
1758 r00 = _mm_mul_ps(rsq00,rinv00);
1760 /* EWALD ELECTROSTATICS */
1762 /* Analytical PME correction */
1763 zeta2 = _mm_mul_ps(beta2,rsq00);
1764 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1765 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1766 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1767 felec = _mm_mul_ps(qq00,felec);
1768 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1769 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
1770 velec = _mm_mul_ps(qq00,velec);
1772 /* LENNARD-JONES DISPERSION/REPULSION */
1774 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1775 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1776 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1777 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1778 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1780 d = _mm_sub_ps(r00,rswitch);
1781 d = _mm_max_ps(d,_mm_setzero_ps());
1782 d2 = _mm_mul_ps(d,d);
1783 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1785 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1787 /* Evaluate switch function */
1788 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1789 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
1790 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1791 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1793 fscal = _mm_add_ps(felec,fvdw);
1795 fscal = _mm_and_ps(fscal,cutoff_mask);
1797 /* Update vectorial force */
1798 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1799 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1800 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1802 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1803 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1804 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1808 /**************************
1809 * CALCULATE INTERACTIONS *
1810 **************************/
1812 if (gmx_mm_any_lt(rsq01,rcutoff2))
1815 r01 = _mm_mul_ps(rsq01,rinv01);
1817 /* EWALD ELECTROSTATICS */
1819 /* Analytical PME correction */
1820 zeta2 = _mm_mul_ps(beta2,rsq01);
1821 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
1822 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1823 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1824 felec = _mm_mul_ps(qq01,felec);
1825 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1826 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
1827 velec = _mm_mul_ps(qq01,velec);
1829 d = _mm_sub_ps(r01,rswitch);
1830 d = _mm_max_ps(d,_mm_setzero_ps());
1831 d2 = _mm_mul_ps(d,d);
1832 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1834 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1836 /* Evaluate switch function */
1837 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1838 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv01,_mm_mul_ps(velec,dsw)) );
1839 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1843 fscal = _mm_and_ps(fscal,cutoff_mask);
1845 /* Update vectorial force */
1846 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1847 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1848 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1850 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1851 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1852 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1856 /**************************
1857 * CALCULATE INTERACTIONS *
1858 **************************/
1860 if (gmx_mm_any_lt(rsq02,rcutoff2))
1863 r02 = _mm_mul_ps(rsq02,rinv02);
1865 /* EWALD ELECTROSTATICS */
1867 /* Analytical PME correction */
1868 zeta2 = _mm_mul_ps(beta2,rsq02);
1869 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
1870 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1871 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1872 felec = _mm_mul_ps(qq02,felec);
1873 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1874 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
1875 velec = _mm_mul_ps(qq02,velec);
1877 d = _mm_sub_ps(r02,rswitch);
1878 d = _mm_max_ps(d,_mm_setzero_ps());
1879 d2 = _mm_mul_ps(d,d);
1880 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1882 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1884 /* Evaluate switch function */
1885 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1886 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv02,_mm_mul_ps(velec,dsw)) );
1887 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1891 fscal = _mm_and_ps(fscal,cutoff_mask);
1893 /* Update vectorial force */
1894 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1895 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1896 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1898 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1899 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1900 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1904 /**************************
1905 * CALCULATE INTERACTIONS *
1906 **************************/
1908 if (gmx_mm_any_lt(rsq10,rcutoff2))
1911 r10 = _mm_mul_ps(rsq10,rinv10);
1913 /* EWALD ELECTROSTATICS */
1915 /* Analytical PME correction */
1916 zeta2 = _mm_mul_ps(beta2,rsq10);
1917 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1918 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1919 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1920 felec = _mm_mul_ps(qq10,felec);
1921 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1922 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
1923 velec = _mm_mul_ps(qq10,velec);
1925 d = _mm_sub_ps(r10,rswitch);
1926 d = _mm_max_ps(d,_mm_setzero_ps());
1927 d2 = _mm_mul_ps(d,d);
1928 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1930 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1932 /* Evaluate switch function */
1933 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1934 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1935 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1939 fscal = _mm_and_ps(fscal,cutoff_mask);
1941 /* Update vectorial force */
1942 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1943 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1944 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1946 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1947 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1948 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1952 /**************************
1953 * CALCULATE INTERACTIONS *
1954 **************************/
1956 if (gmx_mm_any_lt(rsq11,rcutoff2))
1959 r11 = _mm_mul_ps(rsq11,rinv11);
1961 /* EWALD ELECTROSTATICS */
1963 /* Analytical PME correction */
1964 zeta2 = _mm_mul_ps(beta2,rsq11);
1965 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1966 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1967 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1968 felec = _mm_mul_ps(qq11,felec);
1969 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1970 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
1971 velec = _mm_mul_ps(qq11,velec);
1973 d = _mm_sub_ps(r11,rswitch);
1974 d = _mm_max_ps(d,_mm_setzero_ps());
1975 d2 = _mm_mul_ps(d,d);
1976 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1978 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1980 /* Evaluate switch function */
1981 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1982 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
1983 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1987 fscal = _mm_and_ps(fscal,cutoff_mask);
1989 /* Update vectorial force */
1990 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1991 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1992 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1994 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1995 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1996 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2000 /**************************
2001 * CALCULATE INTERACTIONS *
2002 **************************/
2004 if (gmx_mm_any_lt(rsq12,rcutoff2))
2007 r12 = _mm_mul_ps(rsq12,rinv12);
2009 /* EWALD ELECTROSTATICS */
2011 /* Analytical PME correction */
2012 zeta2 = _mm_mul_ps(beta2,rsq12);
2013 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
2014 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2015 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2016 felec = _mm_mul_ps(qq12,felec);
2017 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2018 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
2019 velec = _mm_mul_ps(qq12,velec);
2021 d = _mm_sub_ps(r12,rswitch);
2022 d = _mm_max_ps(d,_mm_setzero_ps());
2023 d2 = _mm_mul_ps(d,d);
2024 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2026 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2028 /* Evaluate switch function */
2029 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2030 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
2031 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2035 fscal = _mm_and_ps(fscal,cutoff_mask);
2037 /* Update vectorial force */
2038 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2039 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2040 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2042 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2043 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2044 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2048 /**************************
2049 * CALCULATE INTERACTIONS *
2050 **************************/
2052 if (gmx_mm_any_lt(rsq20,rcutoff2))
2055 r20 = _mm_mul_ps(rsq20,rinv20);
2057 /* EWALD ELECTROSTATICS */
2059 /* Analytical PME correction */
2060 zeta2 = _mm_mul_ps(beta2,rsq20);
2061 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
2062 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2063 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2064 felec = _mm_mul_ps(qq20,felec);
2065 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2066 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
2067 velec = _mm_mul_ps(qq20,velec);
2069 d = _mm_sub_ps(r20,rswitch);
2070 d = _mm_max_ps(d,_mm_setzero_ps());
2071 d2 = _mm_mul_ps(d,d);
2072 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2074 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2076 /* Evaluate switch function */
2077 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2078 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
2079 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
2083 fscal = _mm_and_ps(fscal,cutoff_mask);
2085 /* Update vectorial force */
2086 fix2 = _mm_macc_ps(dx20,fscal,fix2);
2087 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
2088 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
2090 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
2091 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
2092 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
2096 /**************************
2097 * CALCULATE INTERACTIONS *
2098 **************************/
2100 if (gmx_mm_any_lt(rsq21,rcutoff2))
2103 r21 = _mm_mul_ps(rsq21,rinv21);
2105 /* EWALD ELECTROSTATICS */
2107 /* Analytical PME correction */
2108 zeta2 = _mm_mul_ps(beta2,rsq21);
2109 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2110 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2111 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2112 felec = _mm_mul_ps(qq21,felec);
2113 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2114 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
2115 velec = _mm_mul_ps(qq21,velec);
2117 d = _mm_sub_ps(r21,rswitch);
2118 d = _mm_max_ps(d,_mm_setzero_ps());
2119 d2 = _mm_mul_ps(d,d);
2120 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2122 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2124 /* Evaluate switch function */
2125 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2126 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
2127 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2131 fscal = _mm_and_ps(fscal,cutoff_mask);
2133 /* Update vectorial force */
2134 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2135 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2136 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2138 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2139 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2140 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2144 /**************************
2145 * CALCULATE INTERACTIONS *
2146 **************************/
2148 if (gmx_mm_any_lt(rsq22,rcutoff2))
2151 r22 = _mm_mul_ps(rsq22,rinv22);
2153 /* EWALD ELECTROSTATICS */
2155 /* Analytical PME correction */
2156 zeta2 = _mm_mul_ps(beta2,rsq22);
2157 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2158 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2159 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2160 felec = _mm_mul_ps(qq22,felec);
2161 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2162 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
2163 velec = _mm_mul_ps(qq22,velec);
2165 d = _mm_sub_ps(r22,rswitch);
2166 d = _mm_max_ps(d,_mm_setzero_ps());
2167 d2 = _mm_mul_ps(d,d);
2168 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2170 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2172 /* Evaluate switch function */
2173 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2174 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
2175 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2179 fscal = _mm_and_ps(fscal,cutoff_mask);
2181 /* Update vectorial force */
2182 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2183 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2184 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2186 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2187 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2188 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2192 fjptrA = f+j_coord_offsetA;
2193 fjptrB = f+j_coord_offsetB;
2194 fjptrC = f+j_coord_offsetC;
2195 fjptrD = f+j_coord_offsetD;
2197 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2198 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2200 /* Inner loop uses 465 flops */
2203 if(jidx<j_index_end)
2206 /* Get j neighbor index, and coordinate index */
2207 jnrlistA = jjnr[jidx];
2208 jnrlistB = jjnr[jidx+1];
2209 jnrlistC = jjnr[jidx+2];
2210 jnrlistD = jjnr[jidx+3];
2211 /* Sign of each element will be negative for non-real atoms.
2212 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2213 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2215 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2216 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2217 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2218 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2219 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2220 j_coord_offsetA = DIM*jnrA;
2221 j_coord_offsetB = DIM*jnrB;
2222 j_coord_offsetC = DIM*jnrC;
2223 j_coord_offsetD = DIM*jnrD;
2225 /* load j atom coordinates */
2226 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2227 x+j_coord_offsetC,x+j_coord_offsetD,
2228 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2230 /* Calculate displacement vector */
2231 dx00 = _mm_sub_ps(ix0,jx0);
2232 dy00 = _mm_sub_ps(iy0,jy0);
2233 dz00 = _mm_sub_ps(iz0,jz0);
2234 dx01 = _mm_sub_ps(ix0,jx1);
2235 dy01 = _mm_sub_ps(iy0,jy1);
2236 dz01 = _mm_sub_ps(iz0,jz1);
2237 dx02 = _mm_sub_ps(ix0,jx2);
2238 dy02 = _mm_sub_ps(iy0,jy2);
2239 dz02 = _mm_sub_ps(iz0,jz2);
2240 dx10 = _mm_sub_ps(ix1,jx0);
2241 dy10 = _mm_sub_ps(iy1,jy0);
2242 dz10 = _mm_sub_ps(iz1,jz0);
2243 dx11 = _mm_sub_ps(ix1,jx1);
2244 dy11 = _mm_sub_ps(iy1,jy1);
2245 dz11 = _mm_sub_ps(iz1,jz1);
2246 dx12 = _mm_sub_ps(ix1,jx2);
2247 dy12 = _mm_sub_ps(iy1,jy2);
2248 dz12 = _mm_sub_ps(iz1,jz2);
2249 dx20 = _mm_sub_ps(ix2,jx0);
2250 dy20 = _mm_sub_ps(iy2,jy0);
2251 dz20 = _mm_sub_ps(iz2,jz0);
2252 dx21 = _mm_sub_ps(ix2,jx1);
2253 dy21 = _mm_sub_ps(iy2,jy1);
2254 dz21 = _mm_sub_ps(iz2,jz1);
2255 dx22 = _mm_sub_ps(ix2,jx2);
2256 dy22 = _mm_sub_ps(iy2,jy2);
2257 dz22 = _mm_sub_ps(iz2,jz2);
2259 /* Calculate squared distance and things based on it */
2260 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2261 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
2262 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
2263 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
2264 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2265 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2266 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
2267 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2268 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2270 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2271 rinv01 = gmx_mm_invsqrt_ps(rsq01);
2272 rinv02 = gmx_mm_invsqrt_ps(rsq02);
2273 rinv10 = gmx_mm_invsqrt_ps(rsq10);
2274 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2275 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2276 rinv20 = gmx_mm_invsqrt_ps(rsq20);
2277 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2278 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2280 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
2281 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
2282 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
2283 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
2284 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2285 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2286 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
2287 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2288 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2290 fjx0 = _mm_setzero_ps();
2291 fjy0 = _mm_setzero_ps();
2292 fjz0 = _mm_setzero_ps();
2293 fjx1 = _mm_setzero_ps();
2294 fjy1 = _mm_setzero_ps();
2295 fjz1 = _mm_setzero_ps();
2296 fjx2 = _mm_setzero_ps();
2297 fjy2 = _mm_setzero_ps();
2298 fjz2 = _mm_setzero_ps();
2300 /**************************
2301 * CALCULATE INTERACTIONS *
2302 **************************/
2304 if (gmx_mm_any_lt(rsq00,rcutoff2))
2307 r00 = _mm_mul_ps(rsq00,rinv00);
2308 r00 = _mm_andnot_ps(dummy_mask,r00);
2310 /* EWALD ELECTROSTATICS */
2312 /* Analytical PME correction */
2313 zeta2 = _mm_mul_ps(beta2,rsq00);
2314 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
2315 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2316 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2317 felec = _mm_mul_ps(qq00,felec);
2318 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2319 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
2320 velec = _mm_mul_ps(qq00,velec);
2322 /* LENNARD-JONES DISPERSION/REPULSION */
2324 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2325 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
2326 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
2327 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
2328 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
2330 d = _mm_sub_ps(r00,rswitch);
2331 d = _mm_max_ps(d,_mm_setzero_ps());
2332 d2 = _mm_mul_ps(d,d);
2333 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2335 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2337 /* Evaluate switch function */
2338 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2339 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
2340 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
2341 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2343 fscal = _mm_add_ps(felec,fvdw);
2345 fscal = _mm_and_ps(fscal,cutoff_mask);
2347 fscal = _mm_andnot_ps(dummy_mask,fscal);
2349 /* Update vectorial force */
2350 fix0 = _mm_macc_ps(dx00,fscal,fix0);
2351 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
2352 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
2354 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
2355 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
2356 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
2360 /**************************
2361 * CALCULATE INTERACTIONS *
2362 **************************/
2364 if (gmx_mm_any_lt(rsq01,rcutoff2))
2367 r01 = _mm_mul_ps(rsq01,rinv01);
2368 r01 = _mm_andnot_ps(dummy_mask,r01);
2370 /* EWALD ELECTROSTATICS */
2372 /* Analytical PME correction */
2373 zeta2 = _mm_mul_ps(beta2,rsq01);
2374 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
2375 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2376 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2377 felec = _mm_mul_ps(qq01,felec);
2378 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2379 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
2380 velec = _mm_mul_ps(qq01,velec);
2382 d = _mm_sub_ps(r01,rswitch);
2383 d = _mm_max_ps(d,_mm_setzero_ps());
2384 d2 = _mm_mul_ps(d,d);
2385 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2387 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2389 /* Evaluate switch function */
2390 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2391 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv01,_mm_mul_ps(velec,dsw)) );
2392 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
2396 fscal = _mm_and_ps(fscal,cutoff_mask);
2398 fscal = _mm_andnot_ps(dummy_mask,fscal);
2400 /* Update vectorial force */
2401 fix0 = _mm_macc_ps(dx01,fscal,fix0);
2402 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
2403 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
2405 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
2406 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
2407 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
2411 /**************************
2412 * CALCULATE INTERACTIONS *
2413 **************************/
2415 if (gmx_mm_any_lt(rsq02,rcutoff2))
2418 r02 = _mm_mul_ps(rsq02,rinv02);
2419 r02 = _mm_andnot_ps(dummy_mask,r02);
2421 /* EWALD ELECTROSTATICS */
2423 /* Analytical PME correction */
2424 zeta2 = _mm_mul_ps(beta2,rsq02);
2425 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
2426 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2427 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2428 felec = _mm_mul_ps(qq02,felec);
2429 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2430 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
2431 velec = _mm_mul_ps(qq02,velec);
2433 d = _mm_sub_ps(r02,rswitch);
2434 d = _mm_max_ps(d,_mm_setzero_ps());
2435 d2 = _mm_mul_ps(d,d);
2436 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2438 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2440 /* Evaluate switch function */
2441 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2442 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv02,_mm_mul_ps(velec,dsw)) );
2443 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
2447 fscal = _mm_and_ps(fscal,cutoff_mask);
2449 fscal = _mm_andnot_ps(dummy_mask,fscal);
2451 /* Update vectorial force */
2452 fix0 = _mm_macc_ps(dx02,fscal,fix0);
2453 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
2454 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
2456 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
2457 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
2458 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
2462 /**************************
2463 * CALCULATE INTERACTIONS *
2464 **************************/
2466 if (gmx_mm_any_lt(rsq10,rcutoff2))
2469 r10 = _mm_mul_ps(rsq10,rinv10);
2470 r10 = _mm_andnot_ps(dummy_mask,r10);
2472 /* EWALD ELECTROSTATICS */
2474 /* Analytical PME correction */
2475 zeta2 = _mm_mul_ps(beta2,rsq10);
2476 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
2477 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2478 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2479 felec = _mm_mul_ps(qq10,felec);
2480 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2481 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
2482 velec = _mm_mul_ps(qq10,velec);
2484 d = _mm_sub_ps(r10,rswitch);
2485 d = _mm_max_ps(d,_mm_setzero_ps());
2486 d2 = _mm_mul_ps(d,d);
2487 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2489 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2491 /* Evaluate switch function */
2492 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2493 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
2494 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
2498 fscal = _mm_and_ps(fscal,cutoff_mask);
2500 fscal = _mm_andnot_ps(dummy_mask,fscal);
2502 /* Update vectorial force */
2503 fix1 = _mm_macc_ps(dx10,fscal,fix1);
2504 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
2505 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
2507 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
2508 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
2509 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
2513 /**************************
2514 * CALCULATE INTERACTIONS *
2515 **************************/
2517 if (gmx_mm_any_lt(rsq11,rcutoff2))
2520 r11 = _mm_mul_ps(rsq11,rinv11);
2521 r11 = _mm_andnot_ps(dummy_mask,r11);
2523 /* EWALD ELECTROSTATICS */
2525 /* Analytical PME correction */
2526 zeta2 = _mm_mul_ps(beta2,rsq11);
2527 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
2528 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2529 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2530 felec = _mm_mul_ps(qq11,felec);
2531 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2532 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
2533 velec = _mm_mul_ps(qq11,velec);
2535 d = _mm_sub_ps(r11,rswitch);
2536 d = _mm_max_ps(d,_mm_setzero_ps());
2537 d2 = _mm_mul_ps(d,d);
2538 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2540 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2542 /* Evaluate switch function */
2543 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2544 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
2545 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2549 fscal = _mm_and_ps(fscal,cutoff_mask);
2551 fscal = _mm_andnot_ps(dummy_mask,fscal);
2553 /* Update vectorial force */
2554 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2555 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2556 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2558 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2559 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2560 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2564 /**************************
2565 * CALCULATE INTERACTIONS *
2566 **************************/
2568 if (gmx_mm_any_lt(rsq12,rcutoff2))
2571 r12 = _mm_mul_ps(rsq12,rinv12);
2572 r12 = _mm_andnot_ps(dummy_mask,r12);
2574 /* EWALD ELECTROSTATICS */
2576 /* Analytical PME correction */
2577 zeta2 = _mm_mul_ps(beta2,rsq12);
2578 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
2579 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2580 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2581 felec = _mm_mul_ps(qq12,felec);
2582 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2583 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
2584 velec = _mm_mul_ps(qq12,velec);
2586 d = _mm_sub_ps(r12,rswitch);
2587 d = _mm_max_ps(d,_mm_setzero_ps());
2588 d2 = _mm_mul_ps(d,d);
2589 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2591 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2593 /* Evaluate switch function */
2594 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2595 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
2596 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2600 fscal = _mm_and_ps(fscal,cutoff_mask);
2602 fscal = _mm_andnot_ps(dummy_mask,fscal);
2604 /* Update vectorial force */
2605 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2606 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2607 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2609 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2610 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2611 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2615 /**************************
2616 * CALCULATE INTERACTIONS *
2617 **************************/
2619 if (gmx_mm_any_lt(rsq20,rcutoff2))
2622 r20 = _mm_mul_ps(rsq20,rinv20);
2623 r20 = _mm_andnot_ps(dummy_mask,r20);
2625 /* EWALD ELECTROSTATICS */
2627 /* Analytical PME correction */
2628 zeta2 = _mm_mul_ps(beta2,rsq20);
2629 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
2630 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2631 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2632 felec = _mm_mul_ps(qq20,felec);
2633 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2634 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
2635 velec = _mm_mul_ps(qq20,velec);
2637 d = _mm_sub_ps(r20,rswitch);
2638 d = _mm_max_ps(d,_mm_setzero_ps());
2639 d2 = _mm_mul_ps(d,d);
2640 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2642 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2644 /* Evaluate switch function */
2645 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2646 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
2647 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
2651 fscal = _mm_and_ps(fscal,cutoff_mask);
2653 fscal = _mm_andnot_ps(dummy_mask,fscal);
2655 /* Update vectorial force */
2656 fix2 = _mm_macc_ps(dx20,fscal,fix2);
2657 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
2658 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
2660 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
2661 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
2662 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
2666 /**************************
2667 * CALCULATE INTERACTIONS *
2668 **************************/
2670 if (gmx_mm_any_lt(rsq21,rcutoff2))
2673 r21 = _mm_mul_ps(rsq21,rinv21);
2674 r21 = _mm_andnot_ps(dummy_mask,r21);
2676 /* EWALD ELECTROSTATICS */
2678 /* Analytical PME correction */
2679 zeta2 = _mm_mul_ps(beta2,rsq21);
2680 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2681 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2682 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2683 felec = _mm_mul_ps(qq21,felec);
2684 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2685 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
2686 velec = _mm_mul_ps(qq21,velec);
2688 d = _mm_sub_ps(r21,rswitch);
2689 d = _mm_max_ps(d,_mm_setzero_ps());
2690 d2 = _mm_mul_ps(d,d);
2691 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2693 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2695 /* Evaluate switch function */
2696 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2697 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
2698 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2702 fscal = _mm_and_ps(fscal,cutoff_mask);
2704 fscal = _mm_andnot_ps(dummy_mask,fscal);
2706 /* Update vectorial force */
2707 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2708 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2709 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2711 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2712 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2713 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2717 /**************************
2718 * CALCULATE INTERACTIONS *
2719 **************************/
2721 if (gmx_mm_any_lt(rsq22,rcutoff2))
2724 r22 = _mm_mul_ps(rsq22,rinv22);
2725 r22 = _mm_andnot_ps(dummy_mask,r22);
2727 /* EWALD ELECTROSTATICS */
2729 /* Analytical PME correction */
2730 zeta2 = _mm_mul_ps(beta2,rsq22);
2731 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2732 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2733 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2734 felec = _mm_mul_ps(qq22,felec);
2735 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2736 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
2737 velec = _mm_mul_ps(qq22,velec);
2739 d = _mm_sub_ps(r22,rswitch);
2740 d = _mm_max_ps(d,_mm_setzero_ps());
2741 d2 = _mm_mul_ps(d,d);
2742 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2744 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2746 /* Evaluate switch function */
2747 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2748 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
2749 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2753 fscal = _mm_and_ps(fscal,cutoff_mask);
2755 fscal = _mm_andnot_ps(dummy_mask,fscal);
2757 /* Update vectorial force */
2758 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2759 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2760 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2762 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2763 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2764 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2768 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2769 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2770 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2771 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2773 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2774 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2776 /* Inner loop uses 474 flops */
2779 /* End of innermost loop */
2781 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2782 f+i_coord_offset,fshift+i_shift_offset);
2784 /* Increment number of inner iterations */
2785 inneriter += j_index_end - j_index_start;
2787 /* Outer loop uses 18 flops */
2790 /* Increment number of outer iterations */
2793 /* Update outer/inner flops */
2795 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*474);