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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_VF_avx_128_fma_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_VF_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
97 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
98 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
99 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
102 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
107 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
110 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
111 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
113 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
114 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
116 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
117 real rswitch_scalar,d_scalar;
118 __m128 dummy_mask,cutoff_mask;
119 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
120 __m128 one = _mm_set1_ps(1.0);
121 __m128 two = _mm_set1_ps(2.0);
127 jindex = nlist->jindex;
129 shiftidx = nlist->shift;
131 shiftvec = fr->shift_vec[0];
132 fshift = fr->fshift[0];
133 facel = _mm_set1_ps(fr->epsfac);
134 charge = mdatoms->chargeA;
135 nvdwtype = fr->ntype;
137 vdwtype = mdatoms->typeA;
139 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
140 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
141 beta2 = _mm_mul_ps(beta,beta);
142 beta3 = _mm_mul_ps(beta,beta2);
143 ewtab = fr->ic->tabq_coul_FDV0;
144 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
145 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
147 /* Setup water-specific parameters */
148 inr = nlist->iinr[0];
149 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
150 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
151 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
154 jq0 = _mm_set1_ps(charge[inr+0]);
155 jq1 = _mm_set1_ps(charge[inr+1]);
156 jq2 = _mm_set1_ps(charge[inr+2]);
157 vdwjidx0A = 2*vdwtype[inr+0];
158 qq00 = _mm_mul_ps(iq0,jq0);
159 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
160 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
161 qq01 = _mm_mul_ps(iq0,jq1);
162 qq02 = _mm_mul_ps(iq0,jq2);
163 qq10 = _mm_mul_ps(iq1,jq0);
164 qq11 = _mm_mul_ps(iq1,jq1);
165 qq12 = _mm_mul_ps(iq1,jq2);
166 qq20 = _mm_mul_ps(iq2,jq0);
167 qq21 = _mm_mul_ps(iq2,jq1);
168 qq22 = _mm_mul_ps(iq2,jq2);
170 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
171 rcutoff_scalar = fr->rcoulomb;
172 rcutoff = _mm_set1_ps(rcutoff_scalar);
173 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
175 rswitch_scalar = fr->rcoulomb_switch;
176 rswitch = _mm_set1_ps(rswitch_scalar);
177 /* Setup switch parameters */
178 d_scalar = rcutoff_scalar-rswitch_scalar;
179 d = _mm_set1_ps(d_scalar);
180 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
181 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
182 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
183 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
184 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
185 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
187 /* Avoid stupid compiler warnings */
188 jnrA = jnrB = jnrC = jnrD = 0;
197 for(iidx=0;iidx<4*DIM;iidx++)
202 /* Start outer loop over neighborlists */
203 for(iidx=0; iidx<nri; iidx++)
205 /* Load shift vector for this list */
206 i_shift_offset = DIM*shiftidx[iidx];
208 /* Load limits for loop over neighbors */
209 j_index_start = jindex[iidx];
210 j_index_end = jindex[iidx+1];
212 /* Get outer coordinate index */
214 i_coord_offset = DIM*inr;
216 /* Load i particle coords and add shift vector */
217 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
218 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
220 fix0 = _mm_setzero_ps();
221 fiy0 = _mm_setzero_ps();
222 fiz0 = _mm_setzero_ps();
223 fix1 = _mm_setzero_ps();
224 fiy1 = _mm_setzero_ps();
225 fiz1 = _mm_setzero_ps();
226 fix2 = _mm_setzero_ps();
227 fiy2 = _mm_setzero_ps();
228 fiz2 = _mm_setzero_ps();
230 /* Reset potential sums */
231 velecsum = _mm_setzero_ps();
232 vvdwsum = _mm_setzero_ps();
234 /* Start inner kernel loop */
235 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
238 /* Get j neighbor index, and coordinate index */
243 j_coord_offsetA = DIM*jnrA;
244 j_coord_offsetB = DIM*jnrB;
245 j_coord_offsetC = DIM*jnrC;
246 j_coord_offsetD = DIM*jnrD;
248 /* load j atom coordinates */
249 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
250 x+j_coord_offsetC,x+j_coord_offsetD,
251 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
253 /* Calculate displacement vector */
254 dx00 = _mm_sub_ps(ix0,jx0);
255 dy00 = _mm_sub_ps(iy0,jy0);
256 dz00 = _mm_sub_ps(iz0,jz0);
257 dx01 = _mm_sub_ps(ix0,jx1);
258 dy01 = _mm_sub_ps(iy0,jy1);
259 dz01 = _mm_sub_ps(iz0,jz1);
260 dx02 = _mm_sub_ps(ix0,jx2);
261 dy02 = _mm_sub_ps(iy0,jy2);
262 dz02 = _mm_sub_ps(iz0,jz2);
263 dx10 = _mm_sub_ps(ix1,jx0);
264 dy10 = _mm_sub_ps(iy1,jy0);
265 dz10 = _mm_sub_ps(iz1,jz0);
266 dx11 = _mm_sub_ps(ix1,jx1);
267 dy11 = _mm_sub_ps(iy1,jy1);
268 dz11 = _mm_sub_ps(iz1,jz1);
269 dx12 = _mm_sub_ps(ix1,jx2);
270 dy12 = _mm_sub_ps(iy1,jy2);
271 dz12 = _mm_sub_ps(iz1,jz2);
272 dx20 = _mm_sub_ps(ix2,jx0);
273 dy20 = _mm_sub_ps(iy2,jy0);
274 dz20 = _mm_sub_ps(iz2,jz0);
275 dx21 = _mm_sub_ps(ix2,jx1);
276 dy21 = _mm_sub_ps(iy2,jy1);
277 dz21 = _mm_sub_ps(iz2,jz1);
278 dx22 = _mm_sub_ps(ix2,jx2);
279 dy22 = _mm_sub_ps(iy2,jy2);
280 dz22 = _mm_sub_ps(iz2,jz2);
282 /* Calculate squared distance and things based on it */
283 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
284 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
285 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
286 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
287 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
288 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
289 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
290 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
291 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
293 rinv00 = gmx_mm_invsqrt_ps(rsq00);
294 rinv01 = gmx_mm_invsqrt_ps(rsq01);
295 rinv02 = gmx_mm_invsqrt_ps(rsq02);
296 rinv10 = gmx_mm_invsqrt_ps(rsq10);
297 rinv11 = gmx_mm_invsqrt_ps(rsq11);
298 rinv12 = gmx_mm_invsqrt_ps(rsq12);
299 rinv20 = gmx_mm_invsqrt_ps(rsq20);
300 rinv21 = gmx_mm_invsqrt_ps(rsq21);
301 rinv22 = gmx_mm_invsqrt_ps(rsq22);
303 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
304 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
305 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
306 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
307 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
308 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
309 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
310 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
311 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
313 fjx0 = _mm_setzero_ps();
314 fjy0 = _mm_setzero_ps();
315 fjz0 = _mm_setzero_ps();
316 fjx1 = _mm_setzero_ps();
317 fjy1 = _mm_setzero_ps();
318 fjz1 = _mm_setzero_ps();
319 fjx2 = _mm_setzero_ps();
320 fjy2 = _mm_setzero_ps();
321 fjz2 = _mm_setzero_ps();
323 /**************************
324 * CALCULATE INTERACTIONS *
325 **************************/
327 if (gmx_mm_any_lt(rsq00,rcutoff2))
330 r00 = _mm_mul_ps(rsq00,rinv00);
332 /* EWALD ELECTROSTATICS */
334 /* Analytical PME correction */
335 zeta2 = _mm_mul_ps(beta2,rsq00);
336 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
337 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
338 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
339 felec = _mm_mul_ps(qq00,felec);
340 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
341 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
342 velec = _mm_mul_ps(qq00,velec);
344 /* LENNARD-JONES DISPERSION/REPULSION */
346 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
347 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
348 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
349 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
350 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
352 d = _mm_sub_ps(r00,rswitch);
353 d = _mm_max_ps(d,_mm_setzero_ps());
354 d2 = _mm_mul_ps(d,d);
355 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
357 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
359 /* Evaluate switch function */
360 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
361 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
362 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
363 velec = _mm_mul_ps(velec,sw);
364 vvdw = _mm_mul_ps(vvdw,sw);
365 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velec = _mm_and_ps(velec,cutoff_mask);
369 velecsum = _mm_add_ps(velecsum,velec);
370 vvdw = _mm_and_ps(vvdw,cutoff_mask);
371 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
373 fscal = _mm_add_ps(felec,fvdw);
375 fscal = _mm_and_ps(fscal,cutoff_mask);
377 /* Update vectorial force */
378 fix0 = _mm_macc_ps(dx00,fscal,fix0);
379 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
380 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
382 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
383 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
384 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 if (gmx_mm_any_lt(rsq01,rcutoff2))
395 r01 = _mm_mul_ps(rsq01,rinv01);
397 /* EWALD ELECTROSTATICS */
399 /* Analytical PME correction */
400 zeta2 = _mm_mul_ps(beta2,rsq01);
401 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
402 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
403 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
404 felec = _mm_mul_ps(qq01,felec);
405 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
406 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
407 velec = _mm_mul_ps(qq01,velec);
409 d = _mm_sub_ps(r01,rswitch);
410 d = _mm_max_ps(d,_mm_setzero_ps());
411 d2 = _mm_mul_ps(d,d);
412 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
414 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
416 /* Evaluate switch function */
417 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
418 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv01,_mm_mul_ps(velec,dsw)) );
419 velec = _mm_mul_ps(velec,sw);
420 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velec = _mm_and_ps(velec,cutoff_mask);
424 velecsum = _mm_add_ps(velecsum,velec);
428 fscal = _mm_and_ps(fscal,cutoff_mask);
430 /* Update vectorial force */
431 fix0 = _mm_macc_ps(dx01,fscal,fix0);
432 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
433 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
435 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
436 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
437 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
441 /**************************
442 * CALCULATE INTERACTIONS *
443 **************************/
445 if (gmx_mm_any_lt(rsq02,rcutoff2))
448 r02 = _mm_mul_ps(rsq02,rinv02);
450 /* EWALD ELECTROSTATICS */
452 /* Analytical PME correction */
453 zeta2 = _mm_mul_ps(beta2,rsq02);
454 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
455 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
456 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
457 felec = _mm_mul_ps(qq02,felec);
458 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
459 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
460 velec = _mm_mul_ps(qq02,velec);
462 d = _mm_sub_ps(r02,rswitch);
463 d = _mm_max_ps(d,_mm_setzero_ps());
464 d2 = _mm_mul_ps(d,d);
465 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
467 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
469 /* Evaluate switch function */
470 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
471 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv02,_mm_mul_ps(velec,dsw)) );
472 velec = _mm_mul_ps(velec,sw);
473 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
475 /* Update potential sum for this i atom from the interaction with this j atom. */
476 velec = _mm_and_ps(velec,cutoff_mask);
477 velecsum = _mm_add_ps(velecsum,velec);
481 fscal = _mm_and_ps(fscal,cutoff_mask);
483 /* Update vectorial force */
484 fix0 = _mm_macc_ps(dx02,fscal,fix0);
485 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
486 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
488 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
489 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
490 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 if (gmx_mm_any_lt(rsq10,rcutoff2))
501 r10 = _mm_mul_ps(rsq10,rinv10);
503 /* EWALD ELECTROSTATICS */
505 /* Analytical PME correction */
506 zeta2 = _mm_mul_ps(beta2,rsq10);
507 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
508 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
509 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
510 felec = _mm_mul_ps(qq10,felec);
511 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
512 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
513 velec = _mm_mul_ps(qq10,velec);
515 d = _mm_sub_ps(r10,rswitch);
516 d = _mm_max_ps(d,_mm_setzero_ps());
517 d2 = _mm_mul_ps(d,d);
518 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
520 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
522 /* Evaluate switch function */
523 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
524 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
525 velec = _mm_mul_ps(velec,sw);
526 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
528 /* Update potential sum for this i atom from the interaction with this j atom. */
529 velec = _mm_and_ps(velec,cutoff_mask);
530 velecsum = _mm_add_ps(velecsum,velec);
534 fscal = _mm_and_ps(fscal,cutoff_mask);
536 /* Update vectorial force */
537 fix1 = _mm_macc_ps(dx10,fscal,fix1);
538 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
539 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
541 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
542 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
543 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
547 /**************************
548 * CALCULATE INTERACTIONS *
549 **************************/
551 if (gmx_mm_any_lt(rsq11,rcutoff2))
554 r11 = _mm_mul_ps(rsq11,rinv11);
556 /* EWALD ELECTROSTATICS */
558 /* Analytical PME correction */
559 zeta2 = _mm_mul_ps(beta2,rsq11);
560 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
561 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
562 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
563 felec = _mm_mul_ps(qq11,felec);
564 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
565 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
566 velec = _mm_mul_ps(qq11,velec);
568 d = _mm_sub_ps(r11,rswitch);
569 d = _mm_max_ps(d,_mm_setzero_ps());
570 d2 = _mm_mul_ps(d,d);
571 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
573 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
575 /* Evaluate switch function */
576 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
577 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
578 velec = _mm_mul_ps(velec,sw);
579 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_and_ps(velec,cutoff_mask);
583 velecsum = _mm_add_ps(velecsum,velec);
587 fscal = _mm_and_ps(fscal,cutoff_mask);
589 /* Update vectorial force */
590 fix1 = _mm_macc_ps(dx11,fscal,fix1);
591 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
592 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
594 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
595 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
596 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
600 /**************************
601 * CALCULATE INTERACTIONS *
602 **************************/
604 if (gmx_mm_any_lt(rsq12,rcutoff2))
607 r12 = _mm_mul_ps(rsq12,rinv12);
609 /* EWALD ELECTROSTATICS */
611 /* Analytical PME correction */
612 zeta2 = _mm_mul_ps(beta2,rsq12);
613 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
614 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
615 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
616 felec = _mm_mul_ps(qq12,felec);
617 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
618 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
619 velec = _mm_mul_ps(qq12,velec);
621 d = _mm_sub_ps(r12,rswitch);
622 d = _mm_max_ps(d,_mm_setzero_ps());
623 d2 = _mm_mul_ps(d,d);
624 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
626 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
628 /* Evaluate switch function */
629 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
630 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
631 velec = _mm_mul_ps(velec,sw);
632 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
634 /* Update potential sum for this i atom from the interaction with this j atom. */
635 velec = _mm_and_ps(velec,cutoff_mask);
636 velecsum = _mm_add_ps(velecsum,velec);
640 fscal = _mm_and_ps(fscal,cutoff_mask);
642 /* Update vectorial force */
643 fix1 = _mm_macc_ps(dx12,fscal,fix1);
644 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
645 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
647 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
648 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
649 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
653 /**************************
654 * CALCULATE INTERACTIONS *
655 **************************/
657 if (gmx_mm_any_lt(rsq20,rcutoff2))
660 r20 = _mm_mul_ps(rsq20,rinv20);
662 /* EWALD ELECTROSTATICS */
664 /* Analytical PME correction */
665 zeta2 = _mm_mul_ps(beta2,rsq20);
666 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
667 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
668 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
669 felec = _mm_mul_ps(qq20,felec);
670 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
671 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
672 velec = _mm_mul_ps(qq20,velec);
674 d = _mm_sub_ps(r20,rswitch);
675 d = _mm_max_ps(d,_mm_setzero_ps());
676 d2 = _mm_mul_ps(d,d);
677 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
679 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
681 /* Evaluate switch function */
682 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
683 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
684 velec = _mm_mul_ps(velec,sw);
685 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
687 /* Update potential sum for this i atom from the interaction with this j atom. */
688 velec = _mm_and_ps(velec,cutoff_mask);
689 velecsum = _mm_add_ps(velecsum,velec);
693 fscal = _mm_and_ps(fscal,cutoff_mask);
695 /* Update vectorial force */
696 fix2 = _mm_macc_ps(dx20,fscal,fix2);
697 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
698 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
700 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
701 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
702 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
706 /**************************
707 * CALCULATE INTERACTIONS *
708 **************************/
710 if (gmx_mm_any_lt(rsq21,rcutoff2))
713 r21 = _mm_mul_ps(rsq21,rinv21);
715 /* EWALD ELECTROSTATICS */
717 /* Analytical PME correction */
718 zeta2 = _mm_mul_ps(beta2,rsq21);
719 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
720 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
721 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
722 felec = _mm_mul_ps(qq21,felec);
723 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
724 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
725 velec = _mm_mul_ps(qq21,velec);
727 d = _mm_sub_ps(r21,rswitch);
728 d = _mm_max_ps(d,_mm_setzero_ps());
729 d2 = _mm_mul_ps(d,d);
730 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
732 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
734 /* Evaluate switch function */
735 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
736 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
737 velec = _mm_mul_ps(velec,sw);
738 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
740 /* Update potential sum for this i atom from the interaction with this j atom. */
741 velec = _mm_and_ps(velec,cutoff_mask);
742 velecsum = _mm_add_ps(velecsum,velec);
746 fscal = _mm_and_ps(fscal,cutoff_mask);
748 /* Update vectorial force */
749 fix2 = _mm_macc_ps(dx21,fscal,fix2);
750 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
751 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
753 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
754 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
755 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
759 /**************************
760 * CALCULATE INTERACTIONS *
761 **************************/
763 if (gmx_mm_any_lt(rsq22,rcutoff2))
766 r22 = _mm_mul_ps(rsq22,rinv22);
768 /* EWALD ELECTROSTATICS */
770 /* Analytical PME correction */
771 zeta2 = _mm_mul_ps(beta2,rsq22);
772 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
773 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
774 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
775 felec = _mm_mul_ps(qq22,felec);
776 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
777 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
778 velec = _mm_mul_ps(qq22,velec);
780 d = _mm_sub_ps(r22,rswitch);
781 d = _mm_max_ps(d,_mm_setzero_ps());
782 d2 = _mm_mul_ps(d,d);
783 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
785 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
787 /* Evaluate switch function */
788 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
789 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
790 velec = _mm_mul_ps(velec,sw);
791 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
793 /* Update potential sum for this i atom from the interaction with this j atom. */
794 velec = _mm_and_ps(velec,cutoff_mask);
795 velecsum = _mm_add_ps(velecsum,velec);
799 fscal = _mm_and_ps(fscal,cutoff_mask);
801 /* Update vectorial force */
802 fix2 = _mm_macc_ps(dx22,fscal,fix2);
803 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
804 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
806 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
807 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
808 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
812 fjptrA = f+j_coord_offsetA;
813 fjptrB = f+j_coord_offsetB;
814 fjptrC = f+j_coord_offsetC;
815 fjptrD = f+j_coord_offsetD;
817 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
818 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
820 /* Inner loop uses 495 flops */
826 /* Get j neighbor index, and coordinate index */
827 jnrlistA = jjnr[jidx];
828 jnrlistB = jjnr[jidx+1];
829 jnrlistC = jjnr[jidx+2];
830 jnrlistD = jjnr[jidx+3];
831 /* Sign of each element will be negative for non-real atoms.
832 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
833 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
835 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
836 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
837 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
838 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
839 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
840 j_coord_offsetA = DIM*jnrA;
841 j_coord_offsetB = DIM*jnrB;
842 j_coord_offsetC = DIM*jnrC;
843 j_coord_offsetD = DIM*jnrD;
845 /* load j atom coordinates */
846 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
847 x+j_coord_offsetC,x+j_coord_offsetD,
848 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
850 /* Calculate displacement vector */
851 dx00 = _mm_sub_ps(ix0,jx0);
852 dy00 = _mm_sub_ps(iy0,jy0);
853 dz00 = _mm_sub_ps(iz0,jz0);
854 dx01 = _mm_sub_ps(ix0,jx1);
855 dy01 = _mm_sub_ps(iy0,jy1);
856 dz01 = _mm_sub_ps(iz0,jz1);
857 dx02 = _mm_sub_ps(ix0,jx2);
858 dy02 = _mm_sub_ps(iy0,jy2);
859 dz02 = _mm_sub_ps(iz0,jz2);
860 dx10 = _mm_sub_ps(ix1,jx0);
861 dy10 = _mm_sub_ps(iy1,jy0);
862 dz10 = _mm_sub_ps(iz1,jz0);
863 dx11 = _mm_sub_ps(ix1,jx1);
864 dy11 = _mm_sub_ps(iy1,jy1);
865 dz11 = _mm_sub_ps(iz1,jz1);
866 dx12 = _mm_sub_ps(ix1,jx2);
867 dy12 = _mm_sub_ps(iy1,jy2);
868 dz12 = _mm_sub_ps(iz1,jz2);
869 dx20 = _mm_sub_ps(ix2,jx0);
870 dy20 = _mm_sub_ps(iy2,jy0);
871 dz20 = _mm_sub_ps(iz2,jz0);
872 dx21 = _mm_sub_ps(ix2,jx1);
873 dy21 = _mm_sub_ps(iy2,jy1);
874 dz21 = _mm_sub_ps(iz2,jz1);
875 dx22 = _mm_sub_ps(ix2,jx2);
876 dy22 = _mm_sub_ps(iy2,jy2);
877 dz22 = _mm_sub_ps(iz2,jz2);
879 /* Calculate squared distance and things based on it */
880 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
881 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
882 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
883 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
884 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
885 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
886 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
887 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
888 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
890 rinv00 = gmx_mm_invsqrt_ps(rsq00);
891 rinv01 = gmx_mm_invsqrt_ps(rsq01);
892 rinv02 = gmx_mm_invsqrt_ps(rsq02);
893 rinv10 = gmx_mm_invsqrt_ps(rsq10);
894 rinv11 = gmx_mm_invsqrt_ps(rsq11);
895 rinv12 = gmx_mm_invsqrt_ps(rsq12);
896 rinv20 = gmx_mm_invsqrt_ps(rsq20);
897 rinv21 = gmx_mm_invsqrt_ps(rsq21);
898 rinv22 = gmx_mm_invsqrt_ps(rsq22);
900 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
901 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
902 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
903 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
904 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
905 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
906 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
907 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
908 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
910 fjx0 = _mm_setzero_ps();
911 fjy0 = _mm_setzero_ps();
912 fjz0 = _mm_setzero_ps();
913 fjx1 = _mm_setzero_ps();
914 fjy1 = _mm_setzero_ps();
915 fjz1 = _mm_setzero_ps();
916 fjx2 = _mm_setzero_ps();
917 fjy2 = _mm_setzero_ps();
918 fjz2 = _mm_setzero_ps();
920 /**************************
921 * CALCULATE INTERACTIONS *
922 **************************/
924 if (gmx_mm_any_lt(rsq00,rcutoff2))
927 r00 = _mm_mul_ps(rsq00,rinv00);
928 r00 = _mm_andnot_ps(dummy_mask,r00);
930 /* EWALD ELECTROSTATICS */
932 /* Analytical PME correction */
933 zeta2 = _mm_mul_ps(beta2,rsq00);
934 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
935 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
936 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
937 felec = _mm_mul_ps(qq00,felec);
938 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
939 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
940 velec = _mm_mul_ps(qq00,velec);
942 /* LENNARD-JONES DISPERSION/REPULSION */
944 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
945 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
946 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
947 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
948 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
950 d = _mm_sub_ps(r00,rswitch);
951 d = _mm_max_ps(d,_mm_setzero_ps());
952 d2 = _mm_mul_ps(d,d);
953 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
955 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
957 /* Evaluate switch function */
958 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
959 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
960 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
961 velec = _mm_mul_ps(velec,sw);
962 vvdw = _mm_mul_ps(vvdw,sw);
963 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
965 /* Update potential sum for this i atom from the interaction with this j atom. */
966 velec = _mm_and_ps(velec,cutoff_mask);
967 velec = _mm_andnot_ps(dummy_mask,velec);
968 velecsum = _mm_add_ps(velecsum,velec);
969 vvdw = _mm_and_ps(vvdw,cutoff_mask);
970 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
971 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
973 fscal = _mm_add_ps(felec,fvdw);
975 fscal = _mm_and_ps(fscal,cutoff_mask);
977 fscal = _mm_andnot_ps(dummy_mask,fscal);
979 /* Update vectorial force */
980 fix0 = _mm_macc_ps(dx00,fscal,fix0);
981 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
982 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
984 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
985 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
986 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
990 /**************************
991 * CALCULATE INTERACTIONS *
992 **************************/
994 if (gmx_mm_any_lt(rsq01,rcutoff2))
997 r01 = _mm_mul_ps(rsq01,rinv01);
998 r01 = _mm_andnot_ps(dummy_mask,r01);
1000 /* EWALD ELECTROSTATICS */
1002 /* Analytical PME correction */
1003 zeta2 = _mm_mul_ps(beta2,rsq01);
1004 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
1005 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1006 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1007 felec = _mm_mul_ps(qq01,felec);
1008 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1009 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
1010 velec = _mm_mul_ps(qq01,velec);
1012 d = _mm_sub_ps(r01,rswitch);
1013 d = _mm_max_ps(d,_mm_setzero_ps());
1014 d2 = _mm_mul_ps(d,d);
1015 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1017 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1019 /* Evaluate switch function */
1020 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1021 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv01,_mm_mul_ps(velec,dsw)) );
1022 velec = _mm_mul_ps(velec,sw);
1023 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1025 /* Update potential sum for this i atom from the interaction with this j atom. */
1026 velec = _mm_and_ps(velec,cutoff_mask);
1027 velec = _mm_andnot_ps(dummy_mask,velec);
1028 velecsum = _mm_add_ps(velecsum,velec);
1032 fscal = _mm_and_ps(fscal,cutoff_mask);
1034 fscal = _mm_andnot_ps(dummy_mask,fscal);
1036 /* Update vectorial force */
1037 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1038 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1039 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1041 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1042 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1043 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1047 /**************************
1048 * CALCULATE INTERACTIONS *
1049 **************************/
1051 if (gmx_mm_any_lt(rsq02,rcutoff2))
1054 r02 = _mm_mul_ps(rsq02,rinv02);
1055 r02 = _mm_andnot_ps(dummy_mask,r02);
1057 /* EWALD ELECTROSTATICS */
1059 /* Analytical PME correction */
1060 zeta2 = _mm_mul_ps(beta2,rsq02);
1061 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
1062 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1063 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1064 felec = _mm_mul_ps(qq02,felec);
1065 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1066 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
1067 velec = _mm_mul_ps(qq02,velec);
1069 d = _mm_sub_ps(r02,rswitch);
1070 d = _mm_max_ps(d,_mm_setzero_ps());
1071 d2 = _mm_mul_ps(d,d);
1072 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1074 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1076 /* Evaluate switch function */
1077 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1078 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv02,_mm_mul_ps(velec,dsw)) );
1079 velec = _mm_mul_ps(velec,sw);
1080 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1082 /* Update potential sum for this i atom from the interaction with this j atom. */
1083 velec = _mm_and_ps(velec,cutoff_mask);
1084 velec = _mm_andnot_ps(dummy_mask,velec);
1085 velecsum = _mm_add_ps(velecsum,velec);
1089 fscal = _mm_and_ps(fscal,cutoff_mask);
1091 fscal = _mm_andnot_ps(dummy_mask,fscal);
1093 /* Update vectorial force */
1094 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1095 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1096 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1098 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1099 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1100 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1104 /**************************
1105 * CALCULATE INTERACTIONS *
1106 **************************/
1108 if (gmx_mm_any_lt(rsq10,rcutoff2))
1111 r10 = _mm_mul_ps(rsq10,rinv10);
1112 r10 = _mm_andnot_ps(dummy_mask,r10);
1114 /* EWALD ELECTROSTATICS */
1116 /* Analytical PME correction */
1117 zeta2 = _mm_mul_ps(beta2,rsq10);
1118 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1119 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1120 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1121 felec = _mm_mul_ps(qq10,felec);
1122 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1123 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
1124 velec = _mm_mul_ps(qq10,velec);
1126 d = _mm_sub_ps(r10,rswitch);
1127 d = _mm_max_ps(d,_mm_setzero_ps());
1128 d2 = _mm_mul_ps(d,d);
1129 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1131 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1133 /* Evaluate switch function */
1134 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1135 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1136 velec = _mm_mul_ps(velec,sw);
1137 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1139 /* Update potential sum for this i atom from the interaction with this j atom. */
1140 velec = _mm_and_ps(velec,cutoff_mask);
1141 velec = _mm_andnot_ps(dummy_mask,velec);
1142 velecsum = _mm_add_ps(velecsum,velec);
1146 fscal = _mm_and_ps(fscal,cutoff_mask);
1148 fscal = _mm_andnot_ps(dummy_mask,fscal);
1150 /* Update vectorial force */
1151 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1152 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1153 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1155 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1156 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1157 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1161 /**************************
1162 * CALCULATE INTERACTIONS *
1163 **************************/
1165 if (gmx_mm_any_lt(rsq11,rcutoff2))
1168 r11 = _mm_mul_ps(rsq11,rinv11);
1169 r11 = _mm_andnot_ps(dummy_mask,r11);
1171 /* EWALD ELECTROSTATICS */
1173 /* Analytical PME correction */
1174 zeta2 = _mm_mul_ps(beta2,rsq11);
1175 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1176 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1177 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1178 felec = _mm_mul_ps(qq11,felec);
1179 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1180 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
1181 velec = _mm_mul_ps(qq11,velec);
1183 d = _mm_sub_ps(r11,rswitch);
1184 d = _mm_max_ps(d,_mm_setzero_ps());
1185 d2 = _mm_mul_ps(d,d);
1186 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1188 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1190 /* Evaluate switch function */
1191 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1192 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
1193 velec = _mm_mul_ps(velec,sw);
1194 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1196 /* Update potential sum for this i atom from the interaction with this j atom. */
1197 velec = _mm_and_ps(velec,cutoff_mask);
1198 velec = _mm_andnot_ps(dummy_mask,velec);
1199 velecsum = _mm_add_ps(velecsum,velec);
1203 fscal = _mm_and_ps(fscal,cutoff_mask);
1205 fscal = _mm_andnot_ps(dummy_mask,fscal);
1207 /* Update vectorial force */
1208 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1209 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1210 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1212 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1213 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1214 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1222 if (gmx_mm_any_lt(rsq12,rcutoff2))
1225 r12 = _mm_mul_ps(rsq12,rinv12);
1226 r12 = _mm_andnot_ps(dummy_mask,r12);
1228 /* EWALD ELECTROSTATICS */
1230 /* Analytical PME correction */
1231 zeta2 = _mm_mul_ps(beta2,rsq12);
1232 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1233 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1234 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1235 felec = _mm_mul_ps(qq12,felec);
1236 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1237 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
1238 velec = _mm_mul_ps(qq12,velec);
1240 d = _mm_sub_ps(r12,rswitch);
1241 d = _mm_max_ps(d,_mm_setzero_ps());
1242 d2 = _mm_mul_ps(d,d);
1243 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1245 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1247 /* Evaluate switch function */
1248 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1249 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
1250 velec = _mm_mul_ps(velec,sw);
1251 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1253 /* Update potential sum for this i atom from the interaction with this j atom. */
1254 velec = _mm_and_ps(velec,cutoff_mask);
1255 velec = _mm_andnot_ps(dummy_mask,velec);
1256 velecsum = _mm_add_ps(velecsum,velec);
1260 fscal = _mm_and_ps(fscal,cutoff_mask);
1262 fscal = _mm_andnot_ps(dummy_mask,fscal);
1264 /* Update vectorial force */
1265 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1266 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1267 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1269 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1270 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1271 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1275 /**************************
1276 * CALCULATE INTERACTIONS *
1277 **************************/
1279 if (gmx_mm_any_lt(rsq20,rcutoff2))
1282 r20 = _mm_mul_ps(rsq20,rinv20);
1283 r20 = _mm_andnot_ps(dummy_mask,r20);
1285 /* EWALD ELECTROSTATICS */
1287 /* Analytical PME correction */
1288 zeta2 = _mm_mul_ps(beta2,rsq20);
1289 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1290 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1291 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1292 felec = _mm_mul_ps(qq20,felec);
1293 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1294 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
1295 velec = _mm_mul_ps(qq20,velec);
1297 d = _mm_sub_ps(r20,rswitch);
1298 d = _mm_max_ps(d,_mm_setzero_ps());
1299 d2 = _mm_mul_ps(d,d);
1300 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1302 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1304 /* Evaluate switch function */
1305 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1306 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1307 velec = _mm_mul_ps(velec,sw);
1308 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1310 /* Update potential sum for this i atom from the interaction with this j atom. */
1311 velec = _mm_and_ps(velec,cutoff_mask);
1312 velec = _mm_andnot_ps(dummy_mask,velec);
1313 velecsum = _mm_add_ps(velecsum,velec);
1317 fscal = _mm_and_ps(fscal,cutoff_mask);
1319 fscal = _mm_andnot_ps(dummy_mask,fscal);
1321 /* Update vectorial force */
1322 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1323 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1324 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1326 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1327 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1328 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1332 /**************************
1333 * CALCULATE INTERACTIONS *
1334 **************************/
1336 if (gmx_mm_any_lt(rsq21,rcutoff2))
1339 r21 = _mm_mul_ps(rsq21,rinv21);
1340 r21 = _mm_andnot_ps(dummy_mask,r21);
1342 /* EWALD ELECTROSTATICS */
1344 /* Analytical PME correction */
1345 zeta2 = _mm_mul_ps(beta2,rsq21);
1346 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1347 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1348 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1349 felec = _mm_mul_ps(qq21,felec);
1350 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1351 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
1352 velec = _mm_mul_ps(qq21,velec);
1354 d = _mm_sub_ps(r21,rswitch);
1355 d = _mm_max_ps(d,_mm_setzero_ps());
1356 d2 = _mm_mul_ps(d,d);
1357 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1359 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1361 /* Evaluate switch function */
1362 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1363 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
1364 velec = _mm_mul_ps(velec,sw);
1365 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1367 /* Update potential sum for this i atom from the interaction with this j atom. */
1368 velec = _mm_and_ps(velec,cutoff_mask);
1369 velec = _mm_andnot_ps(dummy_mask,velec);
1370 velecsum = _mm_add_ps(velecsum,velec);
1374 fscal = _mm_and_ps(fscal,cutoff_mask);
1376 fscal = _mm_andnot_ps(dummy_mask,fscal);
1378 /* Update vectorial force */
1379 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1380 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1381 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1383 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1384 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1385 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1389 /**************************
1390 * CALCULATE INTERACTIONS *
1391 **************************/
1393 if (gmx_mm_any_lt(rsq22,rcutoff2))
1396 r22 = _mm_mul_ps(rsq22,rinv22);
1397 r22 = _mm_andnot_ps(dummy_mask,r22);
1399 /* EWALD ELECTROSTATICS */
1401 /* Analytical PME correction */
1402 zeta2 = _mm_mul_ps(beta2,rsq22);
1403 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1404 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1405 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1406 felec = _mm_mul_ps(qq22,felec);
1407 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1408 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
1409 velec = _mm_mul_ps(qq22,velec);
1411 d = _mm_sub_ps(r22,rswitch);
1412 d = _mm_max_ps(d,_mm_setzero_ps());
1413 d2 = _mm_mul_ps(d,d);
1414 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1416 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1418 /* Evaluate switch function */
1419 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1420 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
1421 velec = _mm_mul_ps(velec,sw);
1422 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1424 /* Update potential sum for this i atom from the interaction with this j atom. */
1425 velec = _mm_and_ps(velec,cutoff_mask);
1426 velec = _mm_andnot_ps(dummy_mask,velec);
1427 velecsum = _mm_add_ps(velecsum,velec);
1431 fscal = _mm_and_ps(fscal,cutoff_mask);
1433 fscal = _mm_andnot_ps(dummy_mask,fscal);
1435 /* Update vectorial force */
1436 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1437 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1438 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1440 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1441 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1442 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1446 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1447 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1448 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1449 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1451 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1452 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1454 /* Inner loop uses 504 flops */
1457 /* End of innermost loop */
1459 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1460 f+i_coord_offset,fshift+i_shift_offset);
1463 /* Update potential energies */
1464 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1465 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1467 /* Increment number of inner iterations */
1468 inneriter += j_index_end - j_index_start;
1470 /* Outer loop uses 20 flops */
1473 /* Increment number of outer iterations */
1476 /* Update outer/inner flops */
1478 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*504);
1481 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_F_avx_128_fma_single
1482 * Electrostatics interaction: Ewald
1483 * VdW interaction: LennardJones
1484 * Geometry: Water3-Water3
1485 * Calculate force/pot: Force
1488 nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_F_avx_128_fma_single
1489 (t_nblist * gmx_restrict nlist,
1490 rvec * gmx_restrict xx,
1491 rvec * gmx_restrict ff,
1492 t_forcerec * gmx_restrict fr,
1493 t_mdatoms * gmx_restrict mdatoms,
1494 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1495 t_nrnb * gmx_restrict nrnb)
1497 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1498 * just 0 for non-waters.
1499 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1500 * jnr indices corresponding to data put in the four positions in the SIMD register.
1502 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1503 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1504 int jnrA,jnrB,jnrC,jnrD;
1505 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1506 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1507 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1508 real rcutoff_scalar;
1509 real *shiftvec,*fshift,*x,*f;
1510 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1511 real scratch[4*DIM];
1512 __m128 fscal,rcutoff,rcutoff2,jidxall;
1514 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1516 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1518 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1519 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1520 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1521 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1522 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1523 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1524 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1525 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1526 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1527 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1528 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1529 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1530 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1531 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1532 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1533 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1534 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1537 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1540 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1541 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1543 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1544 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1546 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1547 real rswitch_scalar,d_scalar;
1548 __m128 dummy_mask,cutoff_mask;
1549 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1550 __m128 one = _mm_set1_ps(1.0);
1551 __m128 two = _mm_set1_ps(2.0);
1557 jindex = nlist->jindex;
1559 shiftidx = nlist->shift;
1561 shiftvec = fr->shift_vec[0];
1562 fshift = fr->fshift[0];
1563 facel = _mm_set1_ps(fr->epsfac);
1564 charge = mdatoms->chargeA;
1565 nvdwtype = fr->ntype;
1566 vdwparam = fr->nbfp;
1567 vdwtype = mdatoms->typeA;
1569 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1570 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1571 beta2 = _mm_mul_ps(beta,beta);
1572 beta3 = _mm_mul_ps(beta,beta2);
1573 ewtab = fr->ic->tabq_coul_FDV0;
1574 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1575 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1577 /* Setup water-specific parameters */
1578 inr = nlist->iinr[0];
1579 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1580 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1581 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1582 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1584 jq0 = _mm_set1_ps(charge[inr+0]);
1585 jq1 = _mm_set1_ps(charge[inr+1]);
1586 jq2 = _mm_set1_ps(charge[inr+2]);
1587 vdwjidx0A = 2*vdwtype[inr+0];
1588 qq00 = _mm_mul_ps(iq0,jq0);
1589 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1590 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1591 qq01 = _mm_mul_ps(iq0,jq1);
1592 qq02 = _mm_mul_ps(iq0,jq2);
1593 qq10 = _mm_mul_ps(iq1,jq0);
1594 qq11 = _mm_mul_ps(iq1,jq1);
1595 qq12 = _mm_mul_ps(iq1,jq2);
1596 qq20 = _mm_mul_ps(iq2,jq0);
1597 qq21 = _mm_mul_ps(iq2,jq1);
1598 qq22 = _mm_mul_ps(iq2,jq2);
1600 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1601 rcutoff_scalar = fr->rcoulomb;
1602 rcutoff = _mm_set1_ps(rcutoff_scalar);
1603 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1605 rswitch_scalar = fr->rcoulomb_switch;
1606 rswitch = _mm_set1_ps(rswitch_scalar);
1607 /* Setup switch parameters */
1608 d_scalar = rcutoff_scalar-rswitch_scalar;
1609 d = _mm_set1_ps(d_scalar);
1610 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1611 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1612 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1613 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1614 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1615 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1617 /* Avoid stupid compiler warnings */
1618 jnrA = jnrB = jnrC = jnrD = 0;
1619 j_coord_offsetA = 0;
1620 j_coord_offsetB = 0;
1621 j_coord_offsetC = 0;
1622 j_coord_offsetD = 0;
1627 for(iidx=0;iidx<4*DIM;iidx++)
1629 scratch[iidx] = 0.0;
1632 /* Start outer loop over neighborlists */
1633 for(iidx=0; iidx<nri; iidx++)
1635 /* Load shift vector for this list */
1636 i_shift_offset = DIM*shiftidx[iidx];
1638 /* Load limits for loop over neighbors */
1639 j_index_start = jindex[iidx];
1640 j_index_end = jindex[iidx+1];
1642 /* Get outer coordinate index */
1644 i_coord_offset = DIM*inr;
1646 /* Load i particle coords and add shift vector */
1647 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1648 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1650 fix0 = _mm_setzero_ps();
1651 fiy0 = _mm_setzero_ps();
1652 fiz0 = _mm_setzero_ps();
1653 fix1 = _mm_setzero_ps();
1654 fiy1 = _mm_setzero_ps();
1655 fiz1 = _mm_setzero_ps();
1656 fix2 = _mm_setzero_ps();
1657 fiy2 = _mm_setzero_ps();
1658 fiz2 = _mm_setzero_ps();
1660 /* Start inner kernel loop */
1661 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1664 /* Get j neighbor index, and coordinate index */
1666 jnrB = jjnr[jidx+1];
1667 jnrC = jjnr[jidx+2];
1668 jnrD = jjnr[jidx+3];
1669 j_coord_offsetA = DIM*jnrA;
1670 j_coord_offsetB = DIM*jnrB;
1671 j_coord_offsetC = DIM*jnrC;
1672 j_coord_offsetD = DIM*jnrD;
1674 /* load j atom coordinates */
1675 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1676 x+j_coord_offsetC,x+j_coord_offsetD,
1677 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1679 /* Calculate displacement vector */
1680 dx00 = _mm_sub_ps(ix0,jx0);
1681 dy00 = _mm_sub_ps(iy0,jy0);
1682 dz00 = _mm_sub_ps(iz0,jz0);
1683 dx01 = _mm_sub_ps(ix0,jx1);
1684 dy01 = _mm_sub_ps(iy0,jy1);
1685 dz01 = _mm_sub_ps(iz0,jz1);
1686 dx02 = _mm_sub_ps(ix0,jx2);
1687 dy02 = _mm_sub_ps(iy0,jy2);
1688 dz02 = _mm_sub_ps(iz0,jz2);
1689 dx10 = _mm_sub_ps(ix1,jx0);
1690 dy10 = _mm_sub_ps(iy1,jy0);
1691 dz10 = _mm_sub_ps(iz1,jz0);
1692 dx11 = _mm_sub_ps(ix1,jx1);
1693 dy11 = _mm_sub_ps(iy1,jy1);
1694 dz11 = _mm_sub_ps(iz1,jz1);
1695 dx12 = _mm_sub_ps(ix1,jx2);
1696 dy12 = _mm_sub_ps(iy1,jy2);
1697 dz12 = _mm_sub_ps(iz1,jz2);
1698 dx20 = _mm_sub_ps(ix2,jx0);
1699 dy20 = _mm_sub_ps(iy2,jy0);
1700 dz20 = _mm_sub_ps(iz2,jz0);
1701 dx21 = _mm_sub_ps(ix2,jx1);
1702 dy21 = _mm_sub_ps(iy2,jy1);
1703 dz21 = _mm_sub_ps(iz2,jz1);
1704 dx22 = _mm_sub_ps(ix2,jx2);
1705 dy22 = _mm_sub_ps(iy2,jy2);
1706 dz22 = _mm_sub_ps(iz2,jz2);
1708 /* Calculate squared distance and things based on it */
1709 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1710 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1711 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1712 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1713 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1714 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1715 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1716 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1717 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1719 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1720 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1721 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1722 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1723 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1724 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1725 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1726 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1727 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1729 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1730 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1731 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1732 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1733 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1734 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1735 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1736 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1737 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1739 fjx0 = _mm_setzero_ps();
1740 fjy0 = _mm_setzero_ps();
1741 fjz0 = _mm_setzero_ps();
1742 fjx1 = _mm_setzero_ps();
1743 fjy1 = _mm_setzero_ps();
1744 fjz1 = _mm_setzero_ps();
1745 fjx2 = _mm_setzero_ps();
1746 fjy2 = _mm_setzero_ps();
1747 fjz2 = _mm_setzero_ps();
1749 /**************************
1750 * CALCULATE INTERACTIONS *
1751 **************************/
1753 if (gmx_mm_any_lt(rsq00,rcutoff2))
1756 r00 = _mm_mul_ps(rsq00,rinv00);
1758 /* EWALD ELECTROSTATICS */
1760 /* Analytical PME correction */
1761 zeta2 = _mm_mul_ps(beta2,rsq00);
1762 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1763 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1764 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1765 felec = _mm_mul_ps(qq00,felec);
1766 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1767 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
1768 velec = _mm_mul_ps(qq00,velec);
1770 /* LENNARD-JONES DISPERSION/REPULSION */
1772 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1773 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1774 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1775 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1776 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1778 d = _mm_sub_ps(r00,rswitch);
1779 d = _mm_max_ps(d,_mm_setzero_ps());
1780 d2 = _mm_mul_ps(d,d);
1781 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1783 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1785 /* Evaluate switch function */
1786 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1787 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
1788 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1789 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1791 fscal = _mm_add_ps(felec,fvdw);
1793 fscal = _mm_and_ps(fscal,cutoff_mask);
1795 /* Update vectorial force */
1796 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1797 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1798 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1800 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1801 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1802 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1806 /**************************
1807 * CALCULATE INTERACTIONS *
1808 **************************/
1810 if (gmx_mm_any_lt(rsq01,rcutoff2))
1813 r01 = _mm_mul_ps(rsq01,rinv01);
1815 /* EWALD ELECTROSTATICS */
1817 /* Analytical PME correction */
1818 zeta2 = _mm_mul_ps(beta2,rsq01);
1819 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
1820 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1821 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1822 felec = _mm_mul_ps(qq01,felec);
1823 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1824 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
1825 velec = _mm_mul_ps(qq01,velec);
1827 d = _mm_sub_ps(r01,rswitch);
1828 d = _mm_max_ps(d,_mm_setzero_ps());
1829 d2 = _mm_mul_ps(d,d);
1830 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1832 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1834 /* Evaluate switch function */
1835 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1836 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv01,_mm_mul_ps(velec,dsw)) );
1837 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1841 fscal = _mm_and_ps(fscal,cutoff_mask);
1843 /* Update vectorial force */
1844 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1845 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1846 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1848 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1849 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1850 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1854 /**************************
1855 * CALCULATE INTERACTIONS *
1856 **************************/
1858 if (gmx_mm_any_lt(rsq02,rcutoff2))
1861 r02 = _mm_mul_ps(rsq02,rinv02);
1863 /* EWALD ELECTROSTATICS */
1865 /* Analytical PME correction */
1866 zeta2 = _mm_mul_ps(beta2,rsq02);
1867 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
1868 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1869 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1870 felec = _mm_mul_ps(qq02,felec);
1871 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1872 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
1873 velec = _mm_mul_ps(qq02,velec);
1875 d = _mm_sub_ps(r02,rswitch);
1876 d = _mm_max_ps(d,_mm_setzero_ps());
1877 d2 = _mm_mul_ps(d,d);
1878 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1880 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1882 /* Evaluate switch function */
1883 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1884 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv02,_mm_mul_ps(velec,dsw)) );
1885 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1889 fscal = _mm_and_ps(fscal,cutoff_mask);
1891 /* Update vectorial force */
1892 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1893 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1894 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1896 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1897 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1898 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1902 /**************************
1903 * CALCULATE INTERACTIONS *
1904 **************************/
1906 if (gmx_mm_any_lt(rsq10,rcutoff2))
1909 r10 = _mm_mul_ps(rsq10,rinv10);
1911 /* EWALD ELECTROSTATICS */
1913 /* Analytical PME correction */
1914 zeta2 = _mm_mul_ps(beta2,rsq10);
1915 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1916 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1917 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1918 felec = _mm_mul_ps(qq10,felec);
1919 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1920 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
1921 velec = _mm_mul_ps(qq10,velec);
1923 d = _mm_sub_ps(r10,rswitch);
1924 d = _mm_max_ps(d,_mm_setzero_ps());
1925 d2 = _mm_mul_ps(d,d);
1926 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1928 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1930 /* Evaluate switch function */
1931 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1932 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1933 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1937 fscal = _mm_and_ps(fscal,cutoff_mask);
1939 /* Update vectorial force */
1940 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1941 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1942 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1944 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1945 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1946 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1950 /**************************
1951 * CALCULATE INTERACTIONS *
1952 **************************/
1954 if (gmx_mm_any_lt(rsq11,rcutoff2))
1957 r11 = _mm_mul_ps(rsq11,rinv11);
1959 /* EWALD ELECTROSTATICS */
1961 /* Analytical PME correction */
1962 zeta2 = _mm_mul_ps(beta2,rsq11);
1963 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1964 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1965 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1966 felec = _mm_mul_ps(qq11,felec);
1967 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1968 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
1969 velec = _mm_mul_ps(qq11,velec);
1971 d = _mm_sub_ps(r11,rswitch);
1972 d = _mm_max_ps(d,_mm_setzero_ps());
1973 d2 = _mm_mul_ps(d,d);
1974 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1976 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1978 /* Evaluate switch function */
1979 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1980 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
1981 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1985 fscal = _mm_and_ps(fscal,cutoff_mask);
1987 /* Update vectorial force */
1988 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1989 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1990 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1992 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1993 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1994 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1998 /**************************
1999 * CALCULATE INTERACTIONS *
2000 **************************/
2002 if (gmx_mm_any_lt(rsq12,rcutoff2))
2005 r12 = _mm_mul_ps(rsq12,rinv12);
2007 /* EWALD ELECTROSTATICS */
2009 /* Analytical PME correction */
2010 zeta2 = _mm_mul_ps(beta2,rsq12);
2011 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
2012 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2013 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2014 felec = _mm_mul_ps(qq12,felec);
2015 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2016 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
2017 velec = _mm_mul_ps(qq12,velec);
2019 d = _mm_sub_ps(r12,rswitch);
2020 d = _mm_max_ps(d,_mm_setzero_ps());
2021 d2 = _mm_mul_ps(d,d);
2022 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2024 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2026 /* Evaluate switch function */
2027 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2028 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
2029 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2033 fscal = _mm_and_ps(fscal,cutoff_mask);
2035 /* Update vectorial force */
2036 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2037 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2038 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2040 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2041 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2042 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2046 /**************************
2047 * CALCULATE INTERACTIONS *
2048 **************************/
2050 if (gmx_mm_any_lt(rsq20,rcutoff2))
2053 r20 = _mm_mul_ps(rsq20,rinv20);
2055 /* EWALD ELECTROSTATICS */
2057 /* Analytical PME correction */
2058 zeta2 = _mm_mul_ps(beta2,rsq20);
2059 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
2060 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2061 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2062 felec = _mm_mul_ps(qq20,felec);
2063 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2064 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
2065 velec = _mm_mul_ps(qq20,velec);
2067 d = _mm_sub_ps(r20,rswitch);
2068 d = _mm_max_ps(d,_mm_setzero_ps());
2069 d2 = _mm_mul_ps(d,d);
2070 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2072 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2074 /* Evaluate switch function */
2075 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2076 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
2077 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
2081 fscal = _mm_and_ps(fscal,cutoff_mask);
2083 /* Update vectorial force */
2084 fix2 = _mm_macc_ps(dx20,fscal,fix2);
2085 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
2086 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
2088 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
2089 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
2090 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
2094 /**************************
2095 * CALCULATE INTERACTIONS *
2096 **************************/
2098 if (gmx_mm_any_lt(rsq21,rcutoff2))
2101 r21 = _mm_mul_ps(rsq21,rinv21);
2103 /* EWALD ELECTROSTATICS */
2105 /* Analytical PME correction */
2106 zeta2 = _mm_mul_ps(beta2,rsq21);
2107 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2108 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2109 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2110 felec = _mm_mul_ps(qq21,felec);
2111 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2112 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
2113 velec = _mm_mul_ps(qq21,velec);
2115 d = _mm_sub_ps(r21,rswitch);
2116 d = _mm_max_ps(d,_mm_setzero_ps());
2117 d2 = _mm_mul_ps(d,d);
2118 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2120 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2122 /* Evaluate switch function */
2123 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2124 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
2125 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2129 fscal = _mm_and_ps(fscal,cutoff_mask);
2131 /* Update vectorial force */
2132 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2133 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2134 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2136 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2137 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2138 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2142 /**************************
2143 * CALCULATE INTERACTIONS *
2144 **************************/
2146 if (gmx_mm_any_lt(rsq22,rcutoff2))
2149 r22 = _mm_mul_ps(rsq22,rinv22);
2151 /* EWALD ELECTROSTATICS */
2153 /* Analytical PME correction */
2154 zeta2 = _mm_mul_ps(beta2,rsq22);
2155 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2156 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2157 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2158 felec = _mm_mul_ps(qq22,felec);
2159 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2160 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
2161 velec = _mm_mul_ps(qq22,velec);
2163 d = _mm_sub_ps(r22,rswitch);
2164 d = _mm_max_ps(d,_mm_setzero_ps());
2165 d2 = _mm_mul_ps(d,d);
2166 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2168 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2170 /* Evaluate switch function */
2171 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2172 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
2173 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2177 fscal = _mm_and_ps(fscal,cutoff_mask);
2179 /* Update vectorial force */
2180 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2181 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2182 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2184 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2185 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2186 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2190 fjptrA = f+j_coord_offsetA;
2191 fjptrB = f+j_coord_offsetB;
2192 fjptrC = f+j_coord_offsetC;
2193 fjptrD = f+j_coord_offsetD;
2195 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2196 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2198 /* Inner loop uses 465 flops */
2201 if(jidx<j_index_end)
2204 /* Get j neighbor index, and coordinate index */
2205 jnrlistA = jjnr[jidx];
2206 jnrlistB = jjnr[jidx+1];
2207 jnrlistC = jjnr[jidx+2];
2208 jnrlistD = jjnr[jidx+3];
2209 /* Sign of each element will be negative for non-real atoms.
2210 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2211 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2213 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2214 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2215 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2216 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2217 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2218 j_coord_offsetA = DIM*jnrA;
2219 j_coord_offsetB = DIM*jnrB;
2220 j_coord_offsetC = DIM*jnrC;
2221 j_coord_offsetD = DIM*jnrD;
2223 /* load j atom coordinates */
2224 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2225 x+j_coord_offsetC,x+j_coord_offsetD,
2226 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2228 /* Calculate displacement vector */
2229 dx00 = _mm_sub_ps(ix0,jx0);
2230 dy00 = _mm_sub_ps(iy0,jy0);
2231 dz00 = _mm_sub_ps(iz0,jz0);
2232 dx01 = _mm_sub_ps(ix0,jx1);
2233 dy01 = _mm_sub_ps(iy0,jy1);
2234 dz01 = _mm_sub_ps(iz0,jz1);
2235 dx02 = _mm_sub_ps(ix0,jx2);
2236 dy02 = _mm_sub_ps(iy0,jy2);
2237 dz02 = _mm_sub_ps(iz0,jz2);
2238 dx10 = _mm_sub_ps(ix1,jx0);
2239 dy10 = _mm_sub_ps(iy1,jy0);
2240 dz10 = _mm_sub_ps(iz1,jz0);
2241 dx11 = _mm_sub_ps(ix1,jx1);
2242 dy11 = _mm_sub_ps(iy1,jy1);
2243 dz11 = _mm_sub_ps(iz1,jz1);
2244 dx12 = _mm_sub_ps(ix1,jx2);
2245 dy12 = _mm_sub_ps(iy1,jy2);
2246 dz12 = _mm_sub_ps(iz1,jz2);
2247 dx20 = _mm_sub_ps(ix2,jx0);
2248 dy20 = _mm_sub_ps(iy2,jy0);
2249 dz20 = _mm_sub_ps(iz2,jz0);
2250 dx21 = _mm_sub_ps(ix2,jx1);
2251 dy21 = _mm_sub_ps(iy2,jy1);
2252 dz21 = _mm_sub_ps(iz2,jz1);
2253 dx22 = _mm_sub_ps(ix2,jx2);
2254 dy22 = _mm_sub_ps(iy2,jy2);
2255 dz22 = _mm_sub_ps(iz2,jz2);
2257 /* Calculate squared distance and things based on it */
2258 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2259 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
2260 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
2261 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
2262 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2263 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2264 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
2265 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2266 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2268 rinv00 = gmx_mm_invsqrt_ps(rsq00);
2269 rinv01 = gmx_mm_invsqrt_ps(rsq01);
2270 rinv02 = gmx_mm_invsqrt_ps(rsq02);
2271 rinv10 = gmx_mm_invsqrt_ps(rsq10);
2272 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2273 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2274 rinv20 = gmx_mm_invsqrt_ps(rsq20);
2275 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2276 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2278 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
2279 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
2280 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
2281 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
2282 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
2283 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2284 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
2285 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2286 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2288 fjx0 = _mm_setzero_ps();
2289 fjy0 = _mm_setzero_ps();
2290 fjz0 = _mm_setzero_ps();
2291 fjx1 = _mm_setzero_ps();
2292 fjy1 = _mm_setzero_ps();
2293 fjz1 = _mm_setzero_ps();
2294 fjx2 = _mm_setzero_ps();
2295 fjy2 = _mm_setzero_ps();
2296 fjz2 = _mm_setzero_ps();
2298 /**************************
2299 * CALCULATE INTERACTIONS *
2300 **************************/
2302 if (gmx_mm_any_lt(rsq00,rcutoff2))
2305 r00 = _mm_mul_ps(rsq00,rinv00);
2306 r00 = _mm_andnot_ps(dummy_mask,r00);
2308 /* EWALD ELECTROSTATICS */
2310 /* Analytical PME correction */
2311 zeta2 = _mm_mul_ps(beta2,rsq00);
2312 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
2313 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2314 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2315 felec = _mm_mul_ps(qq00,felec);
2316 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2317 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
2318 velec = _mm_mul_ps(qq00,velec);
2320 /* LENNARD-JONES DISPERSION/REPULSION */
2322 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2323 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
2324 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
2325 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
2326 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
2328 d = _mm_sub_ps(r00,rswitch);
2329 d = _mm_max_ps(d,_mm_setzero_ps());
2330 d2 = _mm_mul_ps(d,d);
2331 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2333 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2335 /* Evaluate switch function */
2336 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2337 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
2338 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
2339 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2341 fscal = _mm_add_ps(felec,fvdw);
2343 fscal = _mm_and_ps(fscal,cutoff_mask);
2345 fscal = _mm_andnot_ps(dummy_mask,fscal);
2347 /* Update vectorial force */
2348 fix0 = _mm_macc_ps(dx00,fscal,fix0);
2349 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
2350 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
2352 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
2353 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
2354 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
2358 /**************************
2359 * CALCULATE INTERACTIONS *
2360 **************************/
2362 if (gmx_mm_any_lt(rsq01,rcutoff2))
2365 r01 = _mm_mul_ps(rsq01,rinv01);
2366 r01 = _mm_andnot_ps(dummy_mask,r01);
2368 /* EWALD ELECTROSTATICS */
2370 /* Analytical PME correction */
2371 zeta2 = _mm_mul_ps(beta2,rsq01);
2372 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
2373 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2374 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2375 felec = _mm_mul_ps(qq01,felec);
2376 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2377 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
2378 velec = _mm_mul_ps(qq01,velec);
2380 d = _mm_sub_ps(r01,rswitch);
2381 d = _mm_max_ps(d,_mm_setzero_ps());
2382 d2 = _mm_mul_ps(d,d);
2383 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2385 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2387 /* Evaluate switch function */
2388 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2389 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv01,_mm_mul_ps(velec,dsw)) );
2390 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
2394 fscal = _mm_and_ps(fscal,cutoff_mask);
2396 fscal = _mm_andnot_ps(dummy_mask,fscal);
2398 /* Update vectorial force */
2399 fix0 = _mm_macc_ps(dx01,fscal,fix0);
2400 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
2401 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
2403 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
2404 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
2405 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
2409 /**************************
2410 * CALCULATE INTERACTIONS *
2411 **************************/
2413 if (gmx_mm_any_lt(rsq02,rcutoff2))
2416 r02 = _mm_mul_ps(rsq02,rinv02);
2417 r02 = _mm_andnot_ps(dummy_mask,r02);
2419 /* EWALD ELECTROSTATICS */
2421 /* Analytical PME correction */
2422 zeta2 = _mm_mul_ps(beta2,rsq02);
2423 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
2424 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2425 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2426 felec = _mm_mul_ps(qq02,felec);
2427 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2428 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
2429 velec = _mm_mul_ps(qq02,velec);
2431 d = _mm_sub_ps(r02,rswitch);
2432 d = _mm_max_ps(d,_mm_setzero_ps());
2433 d2 = _mm_mul_ps(d,d);
2434 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2436 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2438 /* Evaluate switch function */
2439 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2440 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv02,_mm_mul_ps(velec,dsw)) );
2441 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
2445 fscal = _mm_and_ps(fscal,cutoff_mask);
2447 fscal = _mm_andnot_ps(dummy_mask,fscal);
2449 /* Update vectorial force */
2450 fix0 = _mm_macc_ps(dx02,fscal,fix0);
2451 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
2452 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
2454 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
2455 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
2456 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
2460 /**************************
2461 * CALCULATE INTERACTIONS *
2462 **************************/
2464 if (gmx_mm_any_lt(rsq10,rcutoff2))
2467 r10 = _mm_mul_ps(rsq10,rinv10);
2468 r10 = _mm_andnot_ps(dummy_mask,r10);
2470 /* EWALD ELECTROSTATICS */
2472 /* Analytical PME correction */
2473 zeta2 = _mm_mul_ps(beta2,rsq10);
2474 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
2475 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2476 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2477 felec = _mm_mul_ps(qq10,felec);
2478 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2479 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
2480 velec = _mm_mul_ps(qq10,velec);
2482 d = _mm_sub_ps(r10,rswitch);
2483 d = _mm_max_ps(d,_mm_setzero_ps());
2484 d2 = _mm_mul_ps(d,d);
2485 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2487 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2489 /* Evaluate switch function */
2490 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2491 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
2492 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
2496 fscal = _mm_and_ps(fscal,cutoff_mask);
2498 fscal = _mm_andnot_ps(dummy_mask,fscal);
2500 /* Update vectorial force */
2501 fix1 = _mm_macc_ps(dx10,fscal,fix1);
2502 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
2503 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
2505 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
2506 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
2507 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
2511 /**************************
2512 * CALCULATE INTERACTIONS *
2513 **************************/
2515 if (gmx_mm_any_lt(rsq11,rcutoff2))
2518 r11 = _mm_mul_ps(rsq11,rinv11);
2519 r11 = _mm_andnot_ps(dummy_mask,r11);
2521 /* EWALD ELECTROSTATICS */
2523 /* Analytical PME correction */
2524 zeta2 = _mm_mul_ps(beta2,rsq11);
2525 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
2526 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2527 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2528 felec = _mm_mul_ps(qq11,felec);
2529 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2530 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
2531 velec = _mm_mul_ps(qq11,velec);
2533 d = _mm_sub_ps(r11,rswitch);
2534 d = _mm_max_ps(d,_mm_setzero_ps());
2535 d2 = _mm_mul_ps(d,d);
2536 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2538 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2540 /* Evaluate switch function */
2541 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2542 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv11,_mm_mul_ps(velec,dsw)) );
2543 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2547 fscal = _mm_and_ps(fscal,cutoff_mask);
2549 fscal = _mm_andnot_ps(dummy_mask,fscal);
2551 /* Update vectorial force */
2552 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2553 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2554 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2556 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2557 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2558 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2562 /**************************
2563 * CALCULATE INTERACTIONS *
2564 **************************/
2566 if (gmx_mm_any_lt(rsq12,rcutoff2))
2569 r12 = _mm_mul_ps(rsq12,rinv12);
2570 r12 = _mm_andnot_ps(dummy_mask,r12);
2572 /* EWALD ELECTROSTATICS */
2574 /* Analytical PME correction */
2575 zeta2 = _mm_mul_ps(beta2,rsq12);
2576 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
2577 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2578 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2579 felec = _mm_mul_ps(qq12,felec);
2580 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2581 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
2582 velec = _mm_mul_ps(qq12,velec);
2584 d = _mm_sub_ps(r12,rswitch);
2585 d = _mm_max_ps(d,_mm_setzero_ps());
2586 d2 = _mm_mul_ps(d,d);
2587 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2589 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2591 /* Evaluate switch function */
2592 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2593 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv12,_mm_mul_ps(velec,dsw)) );
2594 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2598 fscal = _mm_and_ps(fscal,cutoff_mask);
2600 fscal = _mm_andnot_ps(dummy_mask,fscal);
2602 /* Update vectorial force */
2603 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2604 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2605 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2607 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2608 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2609 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2613 /**************************
2614 * CALCULATE INTERACTIONS *
2615 **************************/
2617 if (gmx_mm_any_lt(rsq20,rcutoff2))
2620 r20 = _mm_mul_ps(rsq20,rinv20);
2621 r20 = _mm_andnot_ps(dummy_mask,r20);
2623 /* EWALD ELECTROSTATICS */
2625 /* Analytical PME correction */
2626 zeta2 = _mm_mul_ps(beta2,rsq20);
2627 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
2628 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2629 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2630 felec = _mm_mul_ps(qq20,felec);
2631 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2632 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
2633 velec = _mm_mul_ps(qq20,velec);
2635 d = _mm_sub_ps(r20,rswitch);
2636 d = _mm_max_ps(d,_mm_setzero_ps());
2637 d2 = _mm_mul_ps(d,d);
2638 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2640 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2642 /* Evaluate switch function */
2643 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2644 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
2645 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
2649 fscal = _mm_and_ps(fscal,cutoff_mask);
2651 fscal = _mm_andnot_ps(dummy_mask,fscal);
2653 /* Update vectorial force */
2654 fix2 = _mm_macc_ps(dx20,fscal,fix2);
2655 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
2656 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
2658 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
2659 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
2660 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
2664 /**************************
2665 * CALCULATE INTERACTIONS *
2666 **************************/
2668 if (gmx_mm_any_lt(rsq21,rcutoff2))
2671 r21 = _mm_mul_ps(rsq21,rinv21);
2672 r21 = _mm_andnot_ps(dummy_mask,r21);
2674 /* EWALD ELECTROSTATICS */
2676 /* Analytical PME correction */
2677 zeta2 = _mm_mul_ps(beta2,rsq21);
2678 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2679 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2680 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2681 felec = _mm_mul_ps(qq21,felec);
2682 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2683 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
2684 velec = _mm_mul_ps(qq21,velec);
2686 d = _mm_sub_ps(r21,rswitch);
2687 d = _mm_max_ps(d,_mm_setzero_ps());
2688 d2 = _mm_mul_ps(d,d);
2689 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2691 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2693 /* Evaluate switch function */
2694 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2695 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv21,_mm_mul_ps(velec,dsw)) );
2696 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2700 fscal = _mm_and_ps(fscal,cutoff_mask);
2702 fscal = _mm_andnot_ps(dummy_mask,fscal);
2704 /* Update vectorial force */
2705 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2706 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2707 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2709 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2710 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2711 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2715 /**************************
2716 * CALCULATE INTERACTIONS *
2717 **************************/
2719 if (gmx_mm_any_lt(rsq22,rcutoff2))
2722 r22 = _mm_mul_ps(rsq22,rinv22);
2723 r22 = _mm_andnot_ps(dummy_mask,r22);
2725 /* EWALD ELECTROSTATICS */
2727 /* Analytical PME correction */
2728 zeta2 = _mm_mul_ps(beta2,rsq22);
2729 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2730 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2731 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2732 felec = _mm_mul_ps(qq22,felec);
2733 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
2734 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
2735 velec = _mm_mul_ps(qq22,velec);
2737 d = _mm_sub_ps(r22,rswitch);
2738 d = _mm_max_ps(d,_mm_setzero_ps());
2739 d2 = _mm_mul_ps(d,d);
2740 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
2742 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
2744 /* Evaluate switch function */
2745 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2746 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv22,_mm_mul_ps(velec,dsw)) );
2747 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2751 fscal = _mm_and_ps(fscal,cutoff_mask);
2753 fscal = _mm_andnot_ps(dummy_mask,fscal);
2755 /* Update vectorial force */
2756 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2757 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2758 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2760 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2761 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2762 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2766 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2767 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2768 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2769 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2771 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2772 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2774 /* Inner loop uses 474 flops */
2777 /* End of innermost loop */
2779 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2780 f+i_coord_offset,fshift+i_shift_offset);
2782 /* Increment number of inner iterations */
2783 inneriter += j_index_end - j_index_start;
2785 /* Outer loop uses 18 flops */
2788 /* Increment number of outer iterations */
2791 /* Update outer/inner flops */
2793 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*474);