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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_avx_128_fma_single / nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_avx_128_fma_single.c
blob96f18e472230f17f6148bd02e6be817f5aaeddfc
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35 /*
36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
37 */
38 #include "config.h"
39
40 #include <math.h>
41
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "nrnb.h"
46
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_avx_128_fma_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecRFCut_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)
66 {
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.
71 */
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;
78 real rcutoff_scalar;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 real scratch[4*DIM];
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
83 int vdwioffset0;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 int vdwioffset1;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 int vdwioffset2;
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;
105 real *charge;
106 int nvdwtype;
107 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
108 int *vdwtype;
109 real *vdwparam;
110 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
111 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
112 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
113 real rswitch_scalar,d_scalar;
114 __m128 dummy_mask,cutoff_mask;
115 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
116 __m128 one = _mm_set1_ps(1.0);
117 __m128 two = _mm_set1_ps(2.0);
118 x = xx[0];
119 f = ff[0];
120
121 nri = nlist->nri;
122 iinr = nlist->iinr;
123 jindex = nlist->jindex;
124 jjnr = nlist->jjnr;
125 shiftidx = nlist->shift;
126 gid = nlist->gid;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = _mm_set1_ps(fr->epsfac);
130 charge = mdatoms->chargeA;
131 krf = _mm_set1_ps(fr->ic->k_rf);
132 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
133 crf = _mm_set1_ps(fr->ic->c_rf);
134 nvdwtype = fr->ntype;
135 vdwparam = fr->nbfp;
136 vdwtype = mdatoms->typeA;
137
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
141 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
142 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
143 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
144
145 jq0 = _mm_set1_ps(charge[inr+0]);
146 jq1 = _mm_set1_ps(charge[inr+1]);
147 jq2 = _mm_set1_ps(charge[inr+2]);
148 vdwjidx0A = 2*vdwtype[inr+0];
149 qq00 = _mm_mul_ps(iq0,jq0);
150 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
151 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
152 qq01 = _mm_mul_ps(iq0,jq1);
153 qq02 = _mm_mul_ps(iq0,jq2);
154 qq10 = _mm_mul_ps(iq1,jq0);
155 qq11 = _mm_mul_ps(iq1,jq1);
156 qq12 = _mm_mul_ps(iq1,jq2);
157 qq20 = _mm_mul_ps(iq2,jq0);
158 qq21 = _mm_mul_ps(iq2,jq1);
159 qq22 = _mm_mul_ps(iq2,jq2);
160
161 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
162 rcutoff_scalar = fr->rcoulomb;
163 rcutoff = _mm_set1_ps(rcutoff_scalar);
164 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
165
166 rswitch_scalar = fr->rvdw_switch;
167 rswitch = _mm_set1_ps(rswitch_scalar);
168 /* Setup switch parameters */
169 d_scalar = rcutoff_scalar-rswitch_scalar;
170 d = _mm_set1_ps(d_scalar);
171 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
172 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
173 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
174 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
175 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
176 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
177
178 /* Avoid stupid compiler warnings */
179 jnrA = jnrB = jnrC = jnrD = 0;
180 j_coord_offsetA = 0;
181 j_coord_offsetB = 0;
182 j_coord_offsetC = 0;
183 j_coord_offsetD = 0;
184
185 outeriter = 0;
186 inneriter = 0;
187
188 for(iidx=0;iidx<4*DIM;iidx++)
189 {
190 scratch[iidx] = 0.0;
191 }
192
193 /* Start outer loop over neighborlists */
194 for(iidx=0; iidx<nri; iidx++)
195 {
196 /* Load shift vector for this list */
197 i_shift_offset = DIM*shiftidx[iidx];
198
199 /* Load limits for loop over neighbors */
200 j_index_start = jindex[iidx];
201 j_index_end = jindex[iidx+1];
202
203 /* Get outer coordinate index */
204 inr = iinr[iidx];
205 i_coord_offset = DIM*inr;
206
207 /* Load i particle coords and add shift vector */
208 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
209 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
210
211 fix0 = _mm_setzero_ps();
212 fiy0 = _mm_setzero_ps();
213 fiz0 = _mm_setzero_ps();
214 fix1 = _mm_setzero_ps();
215 fiy1 = _mm_setzero_ps();
216 fiz1 = _mm_setzero_ps();
217 fix2 = _mm_setzero_ps();
218 fiy2 = _mm_setzero_ps();
219 fiz2 = _mm_setzero_ps();
220
221 /* Reset potential sums */
222 velecsum = _mm_setzero_ps();
223 vvdwsum = _mm_setzero_ps();
224
225 /* Start inner kernel loop */
226 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
227 {
228
229 /* Get j neighbor index, and coordinate index */
230 jnrA = jjnr[jidx];
231 jnrB = jjnr[jidx+1];
232 jnrC = jjnr[jidx+2];
233 jnrD = jjnr[jidx+3];
234 j_coord_offsetA = DIM*jnrA;
235 j_coord_offsetB = DIM*jnrB;
236 j_coord_offsetC = DIM*jnrC;
237 j_coord_offsetD = DIM*jnrD;
238
239 /* load j atom coordinates */
240 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
241 x+j_coord_offsetC,x+j_coord_offsetD,
242 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
243
244 /* Calculate displacement vector */
245 dx00 = _mm_sub_ps(ix0,jx0);
246 dy00 = _mm_sub_ps(iy0,jy0);
247 dz00 = _mm_sub_ps(iz0,jz0);
248 dx01 = _mm_sub_ps(ix0,jx1);
249 dy01 = _mm_sub_ps(iy0,jy1);
250 dz01 = _mm_sub_ps(iz0,jz1);
251 dx02 = _mm_sub_ps(ix0,jx2);
252 dy02 = _mm_sub_ps(iy0,jy2);
253 dz02 = _mm_sub_ps(iz0,jz2);
254 dx10 = _mm_sub_ps(ix1,jx0);
255 dy10 = _mm_sub_ps(iy1,jy0);
256 dz10 = _mm_sub_ps(iz1,jz0);
257 dx11 = _mm_sub_ps(ix1,jx1);
258 dy11 = _mm_sub_ps(iy1,jy1);
259 dz11 = _mm_sub_ps(iz1,jz1);
260 dx12 = _mm_sub_ps(ix1,jx2);
261 dy12 = _mm_sub_ps(iy1,jy2);
262 dz12 = _mm_sub_ps(iz1,jz2);
263 dx20 = _mm_sub_ps(ix2,jx0);
264 dy20 = _mm_sub_ps(iy2,jy0);
265 dz20 = _mm_sub_ps(iz2,jz0);
266 dx21 = _mm_sub_ps(ix2,jx1);
267 dy21 = _mm_sub_ps(iy2,jy1);
268 dz21 = _mm_sub_ps(iz2,jz1);
269 dx22 = _mm_sub_ps(ix2,jx2);
270 dy22 = _mm_sub_ps(iy2,jy2);
271 dz22 = _mm_sub_ps(iz2,jz2);
272
273 /* Calculate squared distance and things based on it */
274 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
275 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
276 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
277 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
278 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
279 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
280 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
281 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
282 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
283
284 rinv00 = gmx_mm_invsqrt_ps(rsq00);
285 rinv01 = gmx_mm_invsqrt_ps(rsq01);
286 rinv02 = gmx_mm_invsqrt_ps(rsq02);
287 rinv10 = gmx_mm_invsqrt_ps(rsq10);
288 rinv11 = gmx_mm_invsqrt_ps(rsq11);
289 rinv12 = gmx_mm_invsqrt_ps(rsq12);
290 rinv20 = gmx_mm_invsqrt_ps(rsq20);
291 rinv21 = gmx_mm_invsqrt_ps(rsq21);
292 rinv22 = gmx_mm_invsqrt_ps(rsq22);
293
294 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
295 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
296 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
297 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
298 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
299 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
300 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
301 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
302 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
303
304 fjx0 = _mm_setzero_ps();
305 fjy0 = _mm_setzero_ps();
306 fjz0 = _mm_setzero_ps();
307 fjx1 = _mm_setzero_ps();
308 fjy1 = _mm_setzero_ps();
309 fjz1 = _mm_setzero_ps();
310 fjx2 = _mm_setzero_ps();
311 fjy2 = _mm_setzero_ps();
312 fjz2 = _mm_setzero_ps();
313
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
317
318 if (gmx_mm_any_lt(rsq00,rcutoff2))
319 {
320
321 r00 = _mm_mul_ps(rsq00,rinv00);
322
323 /* REACTION-FIELD ELECTROSTATICS */
324 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
325 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
326
327 /* LENNARD-JONES DISPERSION/REPULSION */
328
329 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
330 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
331 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
332 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
333 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
334
335 d = _mm_sub_ps(r00,rswitch);
336 d = _mm_max_ps(d,_mm_setzero_ps());
337 d2 = _mm_mul_ps(d,d);
338 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
339
340 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
341
342 /* Evaluate switch function */
343 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
344 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
345 vvdw = _mm_mul_ps(vvdw,sw);
346 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
347
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velec = _mm_and_ps(velec,cutoff_mask);
350 velecsum = _mm_add_ps(velecsum,velec);
351 vvdw = _mm_and_ps(vvdw,cutoff_mask);
352 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
353
354 fscal = _mm_add_ps(felec,fvdw);
355
356 fscal = _mm_and_ps(fscal,cutoff_mask);
357
358 /* Update vectorial force */
359 fix0 = _mm_macc_ps(dx00,fscal,fix0);
360 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
361 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
362
363 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
364 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
365 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
366
367 }
368
369 /**************************
370 * CALCULATE INTERACTIONS *
371 **************************/
372
373 if (gmx_mm_any_lt(rsq01,rcutoff2))
374 {
375
376 /* REACTION-FIELD ELECTROSTATICS */
377 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
378 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
379
380 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
381
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velec = _mm_and_ps(velec,cutoff_mask);
384 velecsum = _mm_add_ps(velecsum,velec);
385
386 fscal = felec;
387
388 fscal = _mm_and_ps(fscal,cutoff_mask);
389
390 /* Update vectorial force */
391 fix0 = _mm_macc_ps(dx01,fscal,fix0);
392 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
393 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
394
395 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
396 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
397 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
398
399 }
400
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
404
405 if (gmx_mm_any_lt(rsq02,rcutoff2))
406 {
407
408 /* REACTION-FIELD ELECTROSTATICS */
409 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
410 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
411
412 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
413
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velec = _mm_and_ps(velec,cutoff_mask);
416 velecsum = _mm_add_ps(velecsum,velec);
417
418 fscal = felec;
419
420 fscal = _mm_and_ps(fscal,cutoff_mask);
421
422 /* Update vectorial force */
423 fix0 = _mm_macc_ps(dx02,fscal,fix0);
424 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
425 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
426
427 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
428 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
429 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
430
431 }
432
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
436
437 if (gmx_mm_any_lt(rsq10,rcutoff2))
438 {
439
440 /* REACTION-FIELD ELECTROSTATICS */
441 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
442 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
443
444 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
445
446 /* Update potential sum for this i atom from the interaction with this j atom. */
447 velec = _mm_and_ps(velec,cutoff_mask);
448 velecsum = _mm_add_ps(velecsum,velec);
449
450 fscal = felec;
451
452 fscal = _mm_and_ps(fscal,cutoff_mask);
453
454 /* Update vectorial force */
455 fix1 = _mm_macc_ps(dx10,fscal,fix1);
456 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
457 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
458
459 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
460 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
461 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
462
463 }
464
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
468
469 if (gmx_mm_any_lt(rsq11,rcutoff2))
470 {
471
472 /* REACTION-FIELD ELECTROSTATICS */
473 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
474 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
475
476 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
477
478 /* Update potential sum for this i atom from the interaction with this j atom. */
479 velec = _mm_and_ps(velec,cutoff_mask);
480 velecsum = _mm_add_ps(velecsum,velec);
481
482 fscal = felec;
483
484 fscal = _mm_and_ps(fscal,cutoff_mask);
485
486 /* Update vectorial force */
487 fix1 = _mm_macc_ps(dx11,fscal,fix1);
488 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
489 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
490
491 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
492 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
493 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
494
495 }
496
497 /**************************
498 * CALCULATE INTERACTIONS *
499 **************************/
500
501 if (gmx_mm_any_lt(rsq12,rcutoff2))
502 {
503
504 /* REACTION-FIELD ELECTROSTATICS */
505 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
506 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
507
508 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
509
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 velec = _mm_and_ps(velec,cutoff_mask);
512 velecsum = _mm_add_ps(velecsum,velec);
513
514 fscal = felec;
515
516 fscal = _mm_and_ps(fscal,cutoff_mask);
517
518 /* Update vectorial force */
519 fix1 = _mm_macc_ps(dx12,fscal,fix1);
520 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
521 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
522
523 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
524 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
525 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
526
527 }
528
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
532
533 if (gmx_mm_any_lt(rsq20,rcutoff2))
534 {
535
536 /* REACTION-FIELD ELECTROSTATICS */
537 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
538 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
539
540 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
541
542 /* Update potential sum for this i atom from the interaction with this j atom. */
543 velec = _mm_and_ps(velec,cutoff_mask);
544 velecsum = _mm_add_ps(velecsum,velec);
545
546 fscal = felec;
547
548 fscal = _mm_and_ps(fscal,cutoff_mask);
549
550 /* Update vectorial force */
551 fix2 = _mm_macc_ps(dx20,fscal,fix2);
552 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
553 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
554
555 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
556 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
557 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
558
559 }
560
561 /**************************
562 * CALCULATE INTERACTIONS *
563 **************************/
564
565 if (gmx_mm_any_lt(rsq21,rcutoff2))
566 {
567
568 /* REACTION-FIELD ELECTROSTATICS */
569 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
570 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
571
572 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
573
574 /* Update potential sum for this i atom from the interaction with this j atom. */
575 velec = _mm_and_ps(velec,cutoff_mask);
576 velecsum = _mm_add_ps(velecsum,velec);
577
578 fscal = felec;
579
580 fscal = _mm_and_ps(fscal,cutoff_mask);
581
582 /* Update vectorial force */
583 fix2 = _mm_macc_ps(dx21,fscal,fix2);
584 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
585 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
586
587 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
588 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
589 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
590
591 }
592
593 /**************************
594 * CALCULATE INTERACTIONS *
595 **************************/
596
597 if (gmx_mm_any_lt(rsq22,rcutoff2))
598 {
599
600 /* REACTION-FIELD ELECTROSTATICS */
601 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
602 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
603
604 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
605
606 /* Update potential sum for this i atom from the interaction with this j atom. */
607 velec = _mm_and_ps(velec,cutoff_mask);
608 velecsum = _mm_add_ps(velecsum,velec);
609
610 fscal = felec;
611
612 fscal = _mm_and_ps(fscal,cutoff_mask);
613
614 /* Update vectorial force */
615 fix2 = _mm_macc_ps(dx22,fscal,fix2);
616 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
617 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
618
619 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
620 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
621 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
622
623 }
624
625 fjptrA = f+j_coord_offsetA;
626 fjptrB = f+j_coord_offsetB;
627 fjptrC = f+j_coord_offsetC;
628 fjptrD = f+j_coord_offsetD;
629
630 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
631 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
632
633 /* Inner loop uses 385 flops */
634 }
635
636 if(jidx<j_index_end)
637 {
638
639 /* Get j neighbor index, and coordinate index */
640 jnrlistA = jjnr[jidx];
641 jnrlistB = jjnr[jidx+1];
642 jnrlistC = jjnr[jidx+2];
643 jnrlistD = jjnr[jidx+3];
644 /* Sign of each element will be negative for non-real atoms.
645 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
646 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
647 */
648 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
649 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
650 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
651 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
652 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
653 j_coord_offsetA = DIM*jnrA;
654 j_coord_offsetB = DIM*jnrB;
655 j_coord_offsetC = DIM*jnrC;
656 j_coord_offsetD = DIM*jnrD;
657
658 /* load j atom coordinates */
659 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
660 x+j_coord_offsetC,x+j_coord_offsetD,
661 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
662
663 /* Calculate displacement vector */
664 dx00 = _mm_sub_ps(ix0,jx0);
665 dy00 = _mm_sub_ps(iy0,jy0);
666 dz00 = _mm_sub_ps(iz0,jz0);
667 dx01 = _mm_sub_ps(ix0,jx1);
668 dy01 = _mm_sub_ps(iy0,jy1);
669 dz01 = _mm_sub_ps(iz0,jz1);
670 dx02 = _mm_sub_ps(ix0,jx2);
671 dy02 = _mm_sub_ps(iy0,jy2);
672 dz02 = _mm_sub_ps(iz0,jz2);
673 dx10 = _mm_sub_ps(ix1,jx0);
674 dy10 = _mm_sub_ps(iy1,jy0);
675 dz10 = _mm_sub_ps(iz1,jz0);
676 dx11 = _mm_sub_ps(ix1,jx1);
677 dy11 = _mm_sub_ps(iy1,jy1);
678 dz11 = _mm_sub_ps(iz1,jz1);
679 dx12 = _mm_sub_ps(ix1,jx2);
680 dy12 = _mm_sub_ps(iy1,jy2);
681 dz12 = _mm_sub_ps(iz1,jz2);
682 dx20 = _mm_sub_ps(ix2,jx0);
683 dy20 = _mm_sub_ps(iy2,jy0);
684 dz20 = _mm_sub_ps(iz2,jz0);
685 dx21 = _mm_sub_ps(ix2,jx1);
686 dy21 = _mm_sub_ps(iy2,jy1);
687 dz21 = _mm_sub_ps(iz2,jz1);
688 dx22 = _mm_sub_ps(ix2,jx2);
689 dy22 = _mm_sub_ps(iy2,jy2);
690 dz22 = _mm_sub_ps(iz2,jz2);
691
692 /* Calculate squared distance and things based on it */
693 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
694 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
695 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
696 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
697 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
698 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
699 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
700 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
701 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
702
703 rinv00 = gmx_mm_invsqrt_ps(rsq00);
704 rinv01 = gmx_mm_invsqrt_ps(rsq01);
705 rinv02 = gmx_mm_invsqrt_ps(rsq02);
706 rinv10 = gmx_mm_invsqrt_ps(rsq10);
707 rinv11 = gmx_mm_invsqrt_ps(rsq11);
708 rinv12 = gmx_mm_invsqrt_ps(rsq12);
709 rinv20 = gmx_mm_invsqrt_ps(rsq20);
710 rinv21 = gmx_mm_invsqrt_ps(rsq21);
711 rinv22 = gmx_mm_invsqrt_ps(rsq22);
712
713 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
714 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
715 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
716 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
717 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
718 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
719 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
720 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
721 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
722
723 fjx0 = _mm_setzero_ps();
724 fjy0 = _mm_setzero_ps();
725 fjz0 = _mm_setzero_ps();
726 fjx1 = _mm_setzero_ps();
727 fjy1 = _mm_setzero_ps();
728 fjz1 = _mm_setzero_ps();
729 fjx2 = _mm_setzero_ps();
730 fjy2 = _mm_setzero_ps();
731 fjz2 = _mm_setzero_ps();
732
733 /**************************
734 * CALCULATE INTERACTIONS *
735 **************************/
736
737 if (gmx_mm_any_lt(rsq00,rcutoff2))
738 {
739
740 r00 = _mm_mul_ps(rsq00,rinv00);
741 r00 = _mm_andnot_ps(dummy_mask,r00);
742
743 /* REACTION-FIELD ELECTROSTATICS */
744 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
745 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
746
747 /* LENNARD-JONES DISPERSION/REPULSION */
748
749 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
750 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
751 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
752 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
753 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
754
755 d = _mm_sub_ps(r00,rswitch);
756 d = _mm_max_ps(d,_mm_setzero_ps());
757 d2 = _mm_mul_ps(d,d);
758 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
759
760 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
761
762 /* Evaluate switch function */
763 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
764 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
765 vvdw = _mm_mul_ps(vvdw,sw);
766 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
767
768 /* Update potential sum for this i atom from the interaction with this j atom. */
769 velec = _mm_and_ps(velec,cutoff_mask);
770 velec = _mm_andnot_ps(dummy_mask,velec);
771 velecsum = _mm_add_ps(velecsum,velec);
772 vvdw = _mm_and_ps(vvdw,cutoff_mask);
773 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
774 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
775
776 fscal = _mm_add_ps(felec,fvdw);
777
778 fscal = _mm_and_ps(fscal,cutoff_mask);
779
780 fscal = _mm_andnot_ps(dummy_mask,fscal);
781
782 /* Update vectorial force */
783 fix0 = _mm_macc_ps(dx00,fscal,fix0);
784 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
785 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
786
787 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
788 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
789 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
790
791 }
792
793 /**************************
794 * CALCULATE INTERACTIONS *
795 **************************/
796
797 if (gmx_mm_any_lt(rsq01,rcutoff2))
798 {
799
800 /* REACTION-FIELD ELECTROSTATICS */
801 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
802 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
803
804 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
805
806 /* Update potential sum for this i atom from the interaction with this j atom. */
807 velec = _mm_and_ps(velec,cutoff_mask);
808 velec = _mm_andnot_ps(dummy_mask,velec);
809 velecsum = _mm_add_ps(velecsum,velec);
810
811 fscal = felec;
812
813 fscal = _mm_and_ps(fscal,cutoff_mask);
814
815 fscal = _mm_andnot_ps(dummy_mask,fscal);
816
817 /* Update vectorial force */
818 fix0 = _mm_macc_ps(dx01,fscal,fix0);
819 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
820 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
821
822 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
823 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
824 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
825
826 }
827
828 /**************************
829 * CALCULATE INTERACTIONS *
830 **************************/
831
832 if (gmx_mm_any_lt(rsq02,rcutoff2))
833 {
834
835 /* REACTION-FIELD ELECTROSTATICS */
836 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
837 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
838
839 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
840
841 /* Update potential sum for this i atom from the interaction with this j atom. */
842 velec = _mm_and_ps(velec,cutoff_mask);
843 velec = _mm_andnot_ps(dummy_mask,velec);
844 velecsum = _mm_add_ps(velecsum,velec);
845
846 fscal = felec;
847
848 fscal = _mm_and_ps(fscal,cutoff_mask);
849
850 fscal = _mm_andnot_ps(dummy_mask,fscal);
851
852 /* Update vectorial force */
853 fix0 = _mm_macc_ps(dx02,fscal,fix0);
854 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
855 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
856
857 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
858 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
859 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
860
861 }
862
863 /**************************
864 * CALCULATE INTERACTIONS *
865 **************************/
866
867 if (gmx_mm_any_lt(rsq10,rcutoff2))
868 {
869
870 /* REACTION-FIELD ELECTROSTATICS */
871 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
872 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
873
874 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
875
876 /* Update potential sum for this i atom from the interaction with this j atom. */
877 velec = _mm_and_ps(velec,cutoff_mask);
878 velec = _mm_andnot_ps(dummy_mask,velec);
879 velecsum = _mm_add_ps(velecsum,velec);
880
881 fscal = felec;
882
883 fscal = _mm_and_ps(fscal,cutoff_mask);
884
885 fscal = _mm_andnot_ps(dummy_mask,fscal);
886
887 /* Update vectorial force */
888 fix1 = _mm_macc_ps(dx10,fscal,fix1);
889 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
890 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
891
892 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
893 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
894 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
895
896 }
897
898 /**************************
899 * CALCULATE INTERACTIONS *
900 **************************/
901
902 if (gmx_mm_any_lt(rsq11,rcutoff2))
903 {
904
905 /* REACTION-FIELD ELECTROSTATICS */
906 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
907 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
908
909 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
910
911 /* Update potential sum for this i atom from the interaction with this j atom. */
912 velec = _mm_and_ps(velec,cutoff_mask);
913 velec = _mm_andnot_ps(dummy_mask,velec);
914 velecsum = _mm_add_ps(velecsum,velec);
915
916 fscal = felec;
917
918 fscal = _mm_and_ps(fscal,cutoff_mask);
919
920 fscal = _mm_andnot_ps(dummy_mask,fscal);
921
922 /* Update vectorial force */
923 fix1 = _mm_macc_ps(dx11,fscal,fix1);
924 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
925 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
926
927 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
928 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
929 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
930
931 }
932
933 /**************************
934 * CALCULATE INTERACTIONS *
935 **************************/
936
937 if (gmx_mm_any_lt(rsq12,rcutoff2))
938 {
939
940 /* REACTION-FIELD ELECTROSTATICS */
941 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
942 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
943
944 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
945
946 /* Update potential sum for this i atom from the interaction with this j atom. */
947 velec = _mm_and_ps(velec,cutoff_mask);
948 velec = _mm_andnot_ps(dummy_mask,velec);
949 velecsum = _mm_add_ps(velecsum,velec);
950
951 fscal = felec;
952
953 fscal = _mm_and_ps(fscal,cutoff_mask);
954
955 fscal = _mm_andnot_ps(dummy_mask,fscal);
956
957 /* Update vectorial force */
958 fix1 = _mm_macc_ps(dx12,fscal,fix1);
959 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
960 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
961
962 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
963 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
964 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
965
966 }
967
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
971
972 if (gmx_mm_any_lt(rsq20,rcutoff2))
973 {
974
975 /* REACTION-FIELD ELECTROSTATICS */
976 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
977 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
978
979 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
980
981 /* Update potential sum for this i atom from the interaction with this j atom. */
982 velec = _mm_and_ps(velec,cutoff_mask);
983 velec = _mm_andnot_ps(dummy_mask,velec);
984 velecsum = _mm_add_ps(velecsum,velec);
985
986 fscal = felec;
987
988 fscal = _mm_and_ps(fscal,cutoff_mask);
989
990 fscal = _mm_andnot_ps(dummy_mask,fscal);
991
992 /* Update vectorial force */
993 fix2 = _mm_macc_ps(dx20,fscal,fix2);
994 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
995 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
996
997 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
998 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
999 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1000
1001 }
1002
1003 /**************************
1004 * CALCULATE INTERACTIONS *
1005 **************************/
1006
1007 if (gmx_mm_any_lt(rsq21,rcutoff2))
1008 {
1009
1010 /* REACTION-FIELD ELECTROSTATICS */
1011 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
1012 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1013
1014 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1015
1016 /* Update potential sum for this i atom from the interaction with this j atom. */
1017 velec = _mm_and_ps(velec,cutoff_mask);
1018 velec = _mm_andnot_ps(dummy_mask,velec);
1019 velecsum = _mm_add_ps(velecsum,velec);
1020
1021 fscal = felec;
1022
1023 fscal = _mm_and_ps(fscal,cutoff_mask);
1024
1025 fscal = _mm_andnot_ps(dummy_mask,fscal);
1026
1027 /* Update vectorial force */
1028 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1029 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1030 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1031
1032 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1033 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1034 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1035
1036 }
1037
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1041
1042 if (gmx_mm_any_lt(rsq22,rcutoff2))
1043 {
1044
1045 /* REACTION-FIELD ELECTROSTATICS */
1046 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
1047 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1048
1049 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1050
1051 /* Update potential sum for this i atom from the interaction with this j atom. */
1052 velec = _mm_and_ps(velec,cutoff_mask);
1053 velec = _mm_andnot_ps(dummy_mask,velec);
1054 velecsum = _mm_add_ps(velecsum,velec);
1055
1056 fscal = felec;
1057
1058 fscal = _mm_and_ps(fscal,cutoff_mask);
1059
1060 fscal = _mm_andnot_ps(dummy_mask,fscal);
1061
1062 /* Update vectorial force */
1063 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1064 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1065 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1066
1067 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1068 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1069 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1070
1071 }
1072
1073 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1074 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1075 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1076 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1077
1078 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1079 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1080
1081 /* Inner loop uses 386 flops */
1082 }
1083
1084 /* End of innermost loop */
1085
1086 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1087 f+i_coord_offset,fshift+i_shift_offset);
1088
1089 ggid = gid[iidx];
1090 /* Update potential energies */
1091 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1092 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1093
1094 /* Increment number of inner iterations */
1095 inneriter += j_index_end - j_index_start;
1096
1097 /* Outer loop uses 20 flops */
1098 }
1099
1100 /* Increment number of outer iterations */
1101 outeriter += nri;
1102
1103 /* Update outer/inner flops */
1104
1105 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*386);
1106 }
1107 /*
1108 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_avx_128_fma_single
1109 * Electrostatics interaction: ReactionField
1110 * VdW interaction: LennardJones
1111 * Geometry: Water3-Water3
1112 * Calculate force/pot: Force
1113 */
1114 void
1115 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_avx_128_fma_single
1116 (t_nblist * gmx_restrict nlist,
1117 rvec * gmx_restrict xx,
1118 rvec * gmx_restrict ff,
1119 t_forcerec * gmx_restrict fr,
1120 t_mdatoms * gmx_restrict mdatoms,
1121 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1122 t_nrnb * gmx_restrict nrnb)
1123 {
1124 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1125 * just 0 for non-waters.
1126 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1127 * jnr indices corresponding to data put in the four positions in the SIMD register.
1128 */
1129 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1130 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1131 int jnrA,jnrB,jnrC,jnrD;
1132 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1133 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1134 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1135 real rcutoff_scalar;
1136 real *shiftvec,*fshift,*x,*f;
1137 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1138 real scratch[4*DIM];
1139 __m128 fscal,rcutoff,rcutoff2,jidxall;
1140 int vdwioffset0;
1141 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1142 int vdwioffset1;
1143 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1144 int vdwioffset2;
1145 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1146 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1147 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1148 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1149 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1150 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1151 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1152 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1153 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1154 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1155 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1156 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1157 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1158 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1159 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1160 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1161 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1162 real *charge;
1163 int nvdwtype;
1164 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1165 int *vdwtype;
1166 real *vdwparam;
1167 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1168 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1169 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1170 real rswitch_scalar,d_scalar;
1171 __m128 dummy_mask,cutoff_mask;
1172 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1173 __m128 one = _mm_set1_ps(1.0);
1174 __m128 two = _mm_set1_ps(2.0);
1175 x = xx[0];
1176 f = ff[0];
1177
1178 nri = nlist->nri;
1179 iinr = nlist->iinr;
1180 jindex = nlist->jindex;
1181 jjnr = nlist->jjnr;
1182 shiftidx = nlist->shift;
1183 gid = nlist->gid;
1184 shiftvec = fr->shift_vec[0];
1185 fshift = fr->fshift[0];
1186 facel = _mm_set1_ps(fr->epsfac);
1187 charge = mdatoms->chargeA;
1188 krf = _mm_set1_ps(fr->ic->k_rf);
1189 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1190 crf = _mm_set1_ps(fr->ic->c_rf);
1191 nvdwtype = fr->ntype;
1192 vdwparam = fr->nbfp;
1193 vdwtype = mdatoms->typeA;
1194
1195 /* Setup water-specific parameters */
1196 inr = nlist->iinr[0];
1197 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1198 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1199 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1200 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1201
1202 jq0 = _mm_set1_ps(charge[inr+0]);
1203 jq1 = _mm_set1_ps(charge[inr+1]);
1204 jq2 = _mm_set1_ps(charge[inr+2]);
1205 vdwjidx0A = 2*vdwtype[inr+0];
1206 qq00 = _mm_mul_ps(iq0,jq0);
1207 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1208 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1209 qq01 = _mm_mul_ps(iq0,jq1);
1210 qq02 = _mm_mul_ps(iq0,jq2);
1211 qq10 = _mm_mul_ps(iq1,jq0);
1212 qq11 = _mm_mul_ps(iq1,jq1);
1213 qq12 = _mm_mul_ps(iq1,jq2);
1214 qq20 = _mm_mul_ps(iq2,jq0);
1215 qq21 = _mm_mul_ps(iq2,jq1);
1216 qq22 = _mm_mul_ps(iq2,jq2);
1217
1218 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1219 rcutoff_scalar = fr->rcoulomb;
1220 rcutoff = _mm_set1_ps(rcutoff_scalar);
1221 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1222
1223 rswitch_scalar = fr->rvdw_switch;
1224 rswitch = _mm_set1_ps(rswitch_scalar);
1225 /* Setup switch parameters */
1226 d_scalar = rcutoff_scalar-rswitch_scalar;
1227 d = _mm_set1_ps(d_scalar);
1228 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1229 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1230 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1231 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1232 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1233 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1234
1235 /* Avoid stupid compiler warnings */
1236 jnrA = jnrB = jnrC = jnrD = 0;
1237 j_coord_offsetA = 0;
1238 j_coord_offsetB = 0;
1239 j_coord_offsetC = 0;
1240 j_coord_offsetD = 0;
1241
1242 outeriter = 0;
1243 inneriter = 0;
1244
1245 for(iidx=0;iidx<4*DIM;iidx++)
1246 {
1247 scratch[iidx] = 0.0;
1248 }
1249
1250 /* Start outer loop over neighborlists */
1251 for(iidx=0; iidx<nri; iidx++)
1252 {
1253 /* Load shift vector for this list */
1254 i_shift_offset = DIM*shiftidx[iidx];
1255
1256 /* Load limits for loop over neighbors */
1257 j_index_start = jindex[iidx];
1258 j_index_end = jindex[iidx+1];
1259
1260 /* Get outer coordinate index */
1261 inr = iinr[iidx];
1262 i_coord_offset = DIM*inr;
1263
1264 /* Load i particle coords and add shift vector */
1265 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1266 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1267
1268 fix0 = _mm_setzero_ps();
1269 fiy0 = _mm_setzero_ps();
1270 fiz0 = _mm_setzero_ps();
1271 fix1 = _mm_setzero_ps();
1272 fiy1 = _mm_setzero_ps();
1273 fiz1 = _mm_setzero_ps();
1274 fix2 = _mm_setzero_ps();
1275 fiy2 = _mm_setzero_ps();
1276 fiz2 = _mm_setzero_ps();
1277
1278 /* Start inner kernel loop */
1279 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1280 {
1281
1282 /* Get j neighbor index, and coordinate index */
1283 jnrA = jjnr[jidx];
1284 jnrB = jjnr[jidx+1];
1285 jnrC = jjnr[jidx+2];
1286 jnrD = jjnr[jidx+3];
1287 j_coord_offsetA = DIM*jnrA;
1288 j_coord_offsetB = DIM*jnrB;
1289 j_coord_offsetC = DIM*jnrC;
1290 j_coord_offsetD = DIM*jnrD;
1291
1292 /* load j atom coordinates */
1293 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1294 x+j_coord_offsetC,x+j_coord_offsetD,
1295 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1296
1297 /* Calculate displacement vector */
1298 dx00 = _mm_sub_ps(ix0,jx0);
1299 dy00 = _mm_sub_ps(iy0,jy0);
1300 dz00 = _mm_sub_ps(iz0,jz0);
1301 dx01 = _mm_sub_ps(ix0,jx1);
1302 dy01 = _mm_sub_ps(iy0,jy1);
1303 dz01 = _mm_sub_ps(iz0,jz1);
1304 dx02 = _mm_sub_ps(ix0,jx2);
1305 dy02 = _mm_sub_ps(iy0,jy2);
1306 dz02 = _mm_sub_ps(iz0,jz2);
1307 dx10 = _mm_sub_ps(ix1,jx0);
1308 dy10 = _mm_sub_ps(iy1,jy0);
1309 dz10 = _mm_sub_ps(iz1,jz0);
1310 dx11 = _mm_sub_ps(ix1,jx1);
1311 dy11 = _mm_sub_ps(iy1,jy1);
1312 dz11 = _mm_sub_ps(iz1,jz1);
1313 dx12 = _mm_sub_ps(ix1,jx2);
1314 dy12 = _mm_sub_ps(iy1,jy2);
1315 dz12 = _mm_sub_ps(iz1,jz2);
1316 dx20 = _mm_sub_ps(ix2,jx0);
1317 dy20 = _mm_sub_ps(iy2,jy0);
1318 dz20 = _mm_sub_ps(iz2,jz0);
1319 dx21 = _mm_sub_ps(ix2,jx1);
1320 dy21 = _mm_sub_ps(iy2,jy1);
1321 dz21 = _mm_sub_ps(iz2,jz1);
1322 dx22 = _mm_sub_ps(ix2,jx2);
1323 dy22 = _mm_sub_ps(iy2,jy2);
1324 dz22 = _mm_sub_ps(iz2,jz2);
1325
1326 /* Calculate squared distance and things based on it */
1327 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1328 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1329 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1330 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1331 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1332 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1333 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1334 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1335 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1336
1337 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1338 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1339 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1340 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1341 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1342 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1343 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1344 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1345 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1346
1347 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1348 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1349 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1350 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1351 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1352 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1353 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1354 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1355 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1356
1357 fjx0 = _mm_setzero_ps();
1358 fjy0 = _mm_setzero_ps();
1359 fjz0 = _mm_setzero_ps();
1360 fjx1 = _mm_setzero_ps();
1361 fjy1 = _mm_setzero_ps();
1362 fjz1 = _mm_setzero_ps();
1363 fjx2 = _mm_setzero_ps();
1364 fjy2 = _mm_setzero_ps();
1365 fjz2 = _mm_setzero_ps();
1366
1367 /**************************
1368 * CALCULATE INTERACTIONS *
1369 **************************/
1370
1371 if (gmx_mm_any_lt(rsq00,rcutoff2))
1372 {
1373
1374 r00 = _mm_mul_ps(rsq00,rinv00);
1375
1376 /* REACTION-FIELD ELECTROSTATICS */
1377 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1378
1379 /* LENNARD-JONES DISPERSION/REPULSION */
1380
1381 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1382 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1383 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1384 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1385 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1386
1387 d = _mm_sub_ps(r00,rswitch);
1388 d = _mm_max_ps(d,_mm_setzero_ps());
1389 d2 = _mm_mul_ps(d,d);
1390 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1391
1392 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1393
1394 /* Evaluate switch function */
1395 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1396 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1397 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1398
1399 fscal = _mm_add_ps(felec,fvdw);
1400
1401 fscal = _mm_and_ps(fscal,cutoff_mask);
1402
1403 /* Update vectorial force */
1404 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1405 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1406 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1407
1408 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1409 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1410 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1411
1412 }
1413
1414 /**************************
1415 * CALCULATE INTERACTIONS *
1416 **************************/
1417
1418 if (gmx_mm_any_lt(rsq01,rcutoff2))
1419 {
1420
1421 /* REACTION-FIELD ELECTROSTATICS */
1422 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1423
1424 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1425
1426 fscal = felec;
1427
1428 fscal = _mm_and_ps(fscal,cutoff_mask);
1429
1430 /* Update vectorial force */
1431 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1432 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1433 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1434
1435 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1436 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1437 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1438
1439 }
1440
1441 /**************************
1442 * CALCULATE INTERACTIONS *
1443 **************************/
1444
1445 if (gmx_mm_any_lt(rsq02,rcutoff2))
1446 {
1447
1448 /* REACTION-FIELD ELECTROSTATICS */
1449 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1450
1451 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1452
1453 fscal = felec;
1454
1455 fscal = _mm_and_ps(fscal,cutoff_mask);
1456
1457 /* Update vectorial force */
1458 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1459 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1460 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1461
1462 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1463 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1464 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1465
1466 }
1467
1468 /**************************
1469 * CALCULATE INTERACTIONS *
1470 **************************/
1471
1472 if (gmx_mm_any_lt(rsq10,rcutoff2))
1473 {
1474
1475 /* REACTION-FIELD ELECTROSTATICS */
1476 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1477
1478 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1479
1480 fscal = felec;
1481
1482 fscal = _mm_and_ps(fscal,cutoff_mask);
1483
1484 /* Update vectorial force */
1485 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1486 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1487 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1488
1489 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1490 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1491 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1492
1493 }
1494
1495 /**************************
1496 * CALCULATE INTERACTIONS *
1497 **************************/
1498
1499 if (gmx_mm_any_lt(rsq11,rcutoff2))
1500 {
1501
1502 /* REACTION-FIELD ELECTROSTATICS */
1503 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1504
1505 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1506
1507 fscal = felec;
1508
1509 fscal = _mm_and_ps(fscal,cutoff_mask);
1510
1511 /* Update vectorial force */
1512 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1513 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1514 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1515
1516 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1517 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1518 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1519
1520 }
1521
1522 /**************************
1523 * CALCULATE INTERACTIONS *
1524 **************************/
1525
1526 if (gmx_mm_any_lt(rsq12,rcutoff2))
1527 {
1528
1529 /* REACTION-FIELD ELECTROSTATICS */
1530 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1531
1532 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1533
1534 fscal = felec;
1535
1536 fscal = _mm_and_ps(fscal,cutoff_mask);
1537
1538 /* Update vectorial force */
1539 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1540 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1541 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1542
1543 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1544 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1545 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1546
1547 }
1548
1549 /**************************
1550 * CALCULATE INTERACTIONS *
1551 **************************/
1552
1553 if (gmx_mm_any_lt(rsq20,rcutoff2))
1554 {
1555
1556 /* REACTION-FIELD ELECTROSTATICS */
1557 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1558
1559 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1560
1561 fscal = felec;
1562
1563 fscal = _mm_and_ps(fscal,cutoff_mask);
1564
1565 /* Update vectorial force */
1566 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1567 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1568 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1569
1570 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1571 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1572 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1573
1574 }
1575
1576 /**************************
1577 * CALCULATE INTERACTIONS *
1578 **************************/
1579
1580 if (gmx_mm_any_lt(rsq21,rcutoff2))
1581 {
1582
1583 /* REACTION-FIELD ELECTROSTATICS */
1584 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1585
1586 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1587
1588 fscal = felec;
1589
1590 fscal = _mm_and_ps(fscal,cutoff_mask);
1591
1592 /* Update vectorial force */
1593 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1594 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1595 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1596
1597 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1598 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1599 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1600
1601 }
1602
1603 /**************************
1604 * CALCULATE INTERACTIONS *
1605 **************************/
1606
1607 if (gmx_mm_any_lt(rsq22,rcutoff2))
1608 {
1609
1610 /* REACTION-FIELD ELECTROSTATICS */
1611 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1612
1613 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1614
1615 fscal = felec;
1616
1617 fscal = _mm_and_ps(fscal,cutoff_mask);
1618
1619 /* Update vectorial force */
1620 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1621 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1622 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1623
1624 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1625 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1626 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1627
1628 }
1629
1630 fjptrA = f+j_coord_offsetA;
1631 fjptrB = f+j_coord_offsetB;
1632 fjptrC = f+j_coord_offsetC;
1633 fjptrD = f+j_coord_offsetD;
1634
1635 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1636 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1637
1638 /* Inner loop uses 328 flops */
1639 }
1640
1641 if(jidx<j_index_end)
1642 {
1643
1644 /* Get j neighbor index, and coordinate index */
1645 jnrlistA = jjnr[jidx];
1646 jnrlistB = jjnr[jidx+1];
1647 jnrlistC = jjnr[jidx+2];
1648 jnrlistD = jjnr[jidx+3];
1649 /* Sign of each element will be negative for non-real atoms.
1650 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1651 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1652 */
1653 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1654 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1655 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1656 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1657 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1658 j_coord_offsetA = DIM*jnrA;
1659 j_coord_offsetB = DIM*jnrB;
1660 j_coord_offsetC = DIM*jnrC;
1661 j_coord_offsetD = DIM*jnrD;
1662
1663 /* load j atom coordinates */
1664 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1665 x+j_coord_offsetC,x+j_coord_offsetD,
1666 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1667
1668 /* Calculate displacement vector */
1669 dx00 = _mm_sub_ps(ix0,jx0);
1670 dy00 = _mm_sub_ps(iy0,jy0);
1671 dz00 = _mm_sub_ps(iz0,jz0);
1672 dx01 = _mm_sub_ps(ix0,jx1);
1673 dy01 = _mm_sub_ps(iy0,jy1);
1674 dz01 = _mm_sub_ps(iz0,jz1);
1675 dx02 = _mm_sub_ps(ix0,jx2);
1676 dy02 = _mm_sub_ps(iy0,jy2);
1677 dz02 = _mm_sub_ps(iz0,jz2);
1678 dx10 = _mm_sub_ps(ix1,jx0);
1679 dy10 = _mm_sub_ps(iy1,jy0);
1680 dz10 = _mm_sub_ps(iz1,jz0);
1681 dx11 = _mm_sub_ps(ix1,jx1);
1682 dy11 = _mm_sub_ps(iy1,jy1);
1683 dz11 = _mm_sub_ps(iz1,jz1);
1684 dx12 = _mm_sub_ps(ix1,jx2);
1685 dy12 = _mm_sub_ps(iy1,jy2);
1686 dz12 = _mm_sub_ps(iz1,jz2);
1687 dx20 = _mm_sub_ps(ix2,jx0);
1688 dy20 = _mm_sub_ps(iy2,jy0);
1689 dz20 = _mm_sub_ps(iz2,jz0);
1690 dx21 = _mm_sub_ps(ix2,jx1);
1691 dy21 = _mm_sub_ps(iy2,jy1);
1692 dz21 = _mm_sub_ps(iz2,jz1);
1693 dx22 = _mm_sub_ps(ix2,jx2);
1694 dy22 = _mm_sub_ps(iy2,jy2);
1695 dz22 = _mm_sub_ps(iz2,jz2);
1696
1697 /* Calculate squared distance and things based on it */
1698 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1699 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1700 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1701 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1702 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1703 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1704 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1705 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1706 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1707
1708 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1709 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1710 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1711 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1712 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1713 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1714 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1715 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1716 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1717
1718 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1719 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1720 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1721 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1722 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1723 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1724 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1725 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1726 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1727
1728 fjx0 = _mm_setzero_ps();
1729 fjy0 = _mm_setzero_ps();
1730 fjz0 = _mm_setzero_ps();
1731 fjx1 = _mm_setzero_ps();
1732 fjy1 = _mm_setzero_ps();
1733 fjz1 = _mm_setzero_ps();
1734 fjx2 = _mm_setzero_ps();
1735 fjy2 = _mm_setzero_ps();
1736 fjz2 = _mm_setzero_ps();
1737
1738 /**************************
1739 * CALCULATE INTERACTIONS *
1740 **************************/
1741
1742 if (gmx_mm_any_lt(rsq00,rcutoff2))
1743 {
1744
1745 r00 = _mm_mul_ps(rsq00,rinv00);
1746 r00 = _mm_andnot_ps(dummy_mask,r00);
1747
1748 /* REACTION-FIELD ELECTROSTATICS */
1749 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1750
1751 /* LENNARD-JONES DISPERSION/REPULSION */
1752
1753 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1754 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1755 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1756 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1757 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1758
1759 d = _mm_sub_ps(r00,rswitch);
1760 d = _mm_max_ps(d,_mm_setzero_ps());
1761 d2 = _mm_mul_ps(d,d);
1762 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1763
1764 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1765
1766 /* Evaluate switch function */
1767 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1768 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1769 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1770
1771 fscal = _mm_add_ps(felec,fvdw);
1772
1773 fscal = _mm_and_ps(fscal,cutoff_mask);
1774
1775 fscal = _mm_andnot_ps(dummy_mask,fscal);
1776
1777 /* Update vectorial force */
1778 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1779 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1780 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1781
1782 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1783 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1784 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1785
1786 }
1787
1788 /**************************
1789 * CALCULATE INTERACTIONS *
1790 **************************/
1791
1792 if (gmx_mm_any_lt(rsq01,rcutoff2))
1793 {
1794
1795 /* REACTION-FIELD ELECTROSTATICS */
1796 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1797
1798 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1799
1800 fscal = felec;
1801
1802 fscal = _mm_and_ps(fscal,cutoff_mask);
1803
1804 fscal = _mm_andnot_ps(dummy_mask,fscal);
1805
1806 /* Update vectorial force */
1807 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1808 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1809 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1810
1811 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1812 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1813 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1814
1815 }
1816
1817 /**************************
1818 * CALCULATE INTERACTIONS *
1819 **************************/
1820
1821 if (gmx_mm_any_lt(rsq02,rcutoff2))
1822 {
1823
1824 /* REACTION-FIELD ELECTROSTATICS */
1825 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1826
1827 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1828
1829 fscal = felec;
1830
1831 fscal = _mm_and_ps(fscal,cutoff_mask);
1832
1833 fscal = _mm_andnot_ps(dummy_mask,fscal);
1834
1835 /* Update vectorial force */
1836 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1837 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1838 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1839
1840 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1841 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1842 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1843
1844 }
1845
1846 /**************************
1847 * CALCULATE INTERACTIONS *
1848 **************************/
1849
1850 if (gmx_mm_any_lt(rsq10,rcutoff2))
1851 {
1852
1853 /* REACTION-FIELD ELECTROSTATICS */
1854 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1855
1856 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1857
1858 fscal = felec;
1859
1860 fscal = _mm_and_ps(fscal,cutoff_mask);
1861
1862 fscal = _mm_andnot_ps(dummy_mask,fscal);
1863
1864 /* Update vectorial force */
1865 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1866 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1867 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1868
1869 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1870 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1871 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1872
1873 }
1874
1875 /**************************
1876 * CALCULATE INTERACTIONS *
1877 **************************/
1878
1879 if (gmx_mm_any_lt(rsq11,rcutoff2))
1880 {
1881
1882 /* REACTION-FIELD ELECTROSTATICS */
1883 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1884
1885 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1886
1887 fscal = felec;
1888
1889 fscal = _mm_and_ps(fscal,cutoff_mask);
1890
1891 fscal = _mm_andnot_ps(dummy_mask,fscal);
1892
1893 /* Update vectorial force */
1894 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1895 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1896 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1897
1898 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1899 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1900 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1901
1902 }
1903
1904 /**************************
1905 * CALCULATE INTERACTIONS *
1906 **************************/
1907
1908 if (gmx_mm_any_lt(rsq12,rcutoff2))
1909 {
1910
1911 /* REACTION-FIELD ELECTROSTATICS */
1912 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1913
1914 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1915
1916 fscal = felec;
1917
1918 fscal = _mm_and_ps(fscal,cutoff_mask);
1919
1920 fscal = _mm_andnot_ps(dummy_mask,fscal);
1921
1922 /* Update vectorial force */
1923 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1924 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1925 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1926
1927 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1928 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1929 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1930
1931 }
1932
1933 /**************************
1934 * CALCULATE INTERACTIONS *
1935 **************************/
1936
1937 if (gmx_mm_any_lt(rsq20,rcutoff2))
1938 {
1939
1940 /* REACTION-FIELD ELECTROSTATICS */
1941 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1942
1943 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1944
1945 fscal = felec;
1946
1947 fscal = _mm_and_ps(fscal,cutoff_mask);
1948
1949 fscal = _mm_andnot_ps(dummy_mask,fscal);
1950
1951 /* Update vectorial force */
1952 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1953 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1954 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1955
1956 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1957 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1958 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1959
1960 }
1961
1962 /**************************
1963 * CALCULATE INTERACTIONS *
1964 **************************/
1965
1966 if (gmx_mm_any_lt(rsq21,rcutoff2))
1967 {
1968
1969 /* REACTION-FIELD ELECTROSTATICS */
1970 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1971
1972 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1973
1974 fscal = felec;
1975
1976 fscal = _mm_and_ps(fscal,cutoff_mask);
1977
1978 fscal = _mm_andnot_ps(dummy_mask,fscal);
1979
1980 /* Update vectorial force */
1981 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1982 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1983 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1984
1985 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1986 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1987 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1988
1989 }
1990
1991 /**************************
1992 * CALCULATE INTERACTIONS *
1993 **************************/
1994
1995 if (gmx_mm_any_lt(rsq22,rcutoff2))
1996 {
1997
1998 /* REACTION-FIELD ELECTROSTATICS */
1999 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
2000
2001 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2002
2003 fscal = felec;
2004
2005 fscal = _mm_and_ps(fscal,cutoff_mask);
2006
2007 fscal = _mm_andnot_ps(dummy_mask,fscal);
2008
2009 /* Update vectorial force */
2010 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2011 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2012 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2013
2014 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2015 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2016 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2017
2018 }
2019
2020 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2021 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2022 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2023 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2024
2025 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2026 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2027
2028 /* Inner loop uses 329 flops */
2029 }
2030
2031 /* End of innermost loop */
2032
2033 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2034 f+i_coord_offset,fshift+i_shift_offset);
2035
2036 /* Increment number of inner iterations */
2037 inneriter += j_index_end - j_index_start;
2038
2039 /* Outer loop uses 18 flops */
2040 }
2041
2042 /* Increment number of outer iterations */
2043 outeriter += nri;
2044
2045 /* Update outer/inner flops */
2046
2047 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*329);
2048 }
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