#if defined GMX_MM256_HERE
#define STRIDE 4
-#endif
+#endif
#ifdef GMX_MM256_HERE
#ifndef GMX_DOUBLE
* and energy calculations (ene), depending on the defines set.
*/
-#define NBK_FUNC_NAME_C_LJC(base,coul,ljc,ene) base##_##coul##_comb_##ljc##_##ene
+#define NBK_FUNC_NAME_C_LJC(base, coul, ljc, ene) base ## _ ## coul ## _comb_ ## ljc ## _ ## ene
#if defined LJ_COMB_GEOM
-#define NBK_FUNC_NAME_C(base,coul,ene) NBK_FUNC_NAME_C_LJC(base,coul,geom,ene)
+#define NBK_FUNC_NAME_C(base, coul, ene) NBK_FUNC_NAME_C_LJC(base, coul, geom, ene)
#else
#if defined LJ_COMB_LB
-#define NBK_FUNC_NAME_C(base,coul,ene) NBK_FUNC_NAME_C_LJC(base,coul,lb,ene)
+#define NBK_FUNC_NAME_C(base, coul, ene) NBK_FUNC_NAME_C_LJC(base, coul, lb, ene)
#else
-#define NBK_FUNC_NAME_C(base,coul,ene) NBK_FUNC_NAME_C_LJC(base,coul,none,ene)
+#define NBK_FUNC_NAME_C(base, coul, ene) NBK_FUNC_NAME_C_LJC(base, coul, none, ene)
#endif
#endif
#ifdef CALC_COUL_RF
-#define NBK_FUNC_NAME(base,ene) NBK_FUNC_NAME_C(base,rf,ene)
+#define NBK_FUNC_NAME(base, ene) NBK_FUNC_NAME_C(base, rf, ene)
#endif
#ifdef CALC_COUL_TAB
#ifndef VDW_CUTOFF_CHECK
-#define NBK_FUNC_NAME(base,ene) NBK_FUNC_NAME_C(base,tab,ene)
+#define NBK_FUNC_NAME(base, ene) NBK_FUNC_NAME_C(base, tab, ene)
#else
-#define NBK_FUNC_NAME(base,ene) NBK_FUNC_NAME_C(base,tab_twin,ene)
+#define NBK_FUNC_NAME(base, ene) NBK_FUNC_NAME_C(base, tab_twin, ene)
#endif
#endif
#ifdef CALC_COUL_EWALD
#ifndef VDW_CUTOFF_CHECK
-#define NBK_FUNC_NAME(base,ene) NBK_FUNC_NAME_C(base,ewald,ene)
+#define NBK_FUNC_NAME(base, ene) NBK_FUNC_NAME_C(base, ewald, ene)
#else
-#define NBK_FUNC_NAME(base,ene) NBK_FUNC_NAME_C(base,ewald_twin,ene)
+#define NBK_FUNC_NAME(base, ene) NBK_FUNC_NAME_C(base, ewald_twin, ene)
#endif
#endif
static void
#ifndef CALC_ENERGIES
-NBK_FUNC_NAME(nbnxn_kernel_simd_2xnn,noener)
+NBK_FUNC_NAME(nbnxn_kernel_simd_2xnn, noener)
#else
#ifndef ENERGY_GROUPS
-NBK_FUNC_NAME(nbnxn_kernel_simd_2xnn,ener)
+NBK_FUNC_NAME(nbnxn_kernel_simd_2xnn, ener)
#else
-NBK_FUNC_NAME(nbnxn_kernel_simd_2xnn,energrp)
+NBK_FUNC_NAME(nbnxn_kernel_simd_2xnn, energrp)
#endif
#endif
#undef NBK_FUNC_NAME
#undef NBK_FUNC_NAME_C
#undef NBK_FUNC_NAME_C_LJC
- (const nbnxn_pairlist_t *nbl,
- const nbnxn_atomdata_t *nbat,
- const interaction_const_t *ic,
- rvec *shift_vec,
- real *f
+(const nbnxn_pairlist_t *nbl,
+ const nbnxn_atomdata_t *nbat,
+ const interaction_const_t *ic,
+ rvec *shift_vec,
+ real *f
#ifdef CALC_SHIFTFORCES
- ,
- real *fshift
+ ,
+ real *fshift
#endif
#ifdef CALC_ENERGIES
- ,
- real *Vvdw,
- real *Vc
+ ,
+ real *Vvdw,
+ real *Vc
#endif
- )
+)
{
const nbnxn_ci_t *nbln;
const nbnxn_cj_t *l_cj;
const real *q;
const real *shiftvec;
const real *x;
- const real *nbfp0,*nbfp1,*nbfp2=NULL,*nbfp3=NULL;
- real facel;
- real *nbfp_ptr;
- int nbfp_stride;
- int n,ci,ci_sh;
- int ish,ish3;
- gmx_bool do_LJ,half_LJ,do_coul;
- int sci,scix,sciy,sciz,sci2;
- int cjind0,cjind1,cjind;
- int ip,jp;
+ const real *nbfp0, *nbfp1, *nbfp2 = NULL, *nbfp3 = NULL;
+ real facel;
+ real *nbfp_ptr;
+ int nbfp_stride;
+ int n, ci, ci_sh;
+ int ish, ish3;
+ gmx_bool do_LJ, half_LJ, do_coul;
+ int sci, scix, sciy, sciz, sci2;
+ int cjind0, cjind1, cjind;
+ int ip, jp;
#ifdef ENERGY_GROUPS
- int Vstride_i;
- int egps_ishift,egps_imask;
- int egps_jshift,egps_jmask,egps_jstride;
- int egps_i;
+ int Vstride_i;
+ int egps_ishift, egps_imask;
+ int egps_jshift, egps_jmask, egps_jstride;
+ int egps_i;
real *vvdwtp[UNROLLI];
real *vctp[UNROLLI];
#endif
-
+
gmx_mm_pr shX_SSE;
gmx_mm_pr shY_SSE;
gmx_mm_pr shZ_SSE;
- gmx_mm_pr ix_SSE0,iy_SSE0,iz_SSE0;
- gmx_mm_pr ix_SSE2,iy_SSE2,iz_SSE2;
- gmx_mm_pr fix_SSE0,fiy_SSE0,fiz_SSE0;
- gmx_mm_pr fix_SSE2,fiy_SSE2,fiz_SSE2;
+ gmx_mm_pr ix_SSE0, iy_SSE0, iz_SSE0;
+ gmx_mm_pr ix_SSE2, iy_SSE2, iz_SSE2;
+ gmx_mm_pr fix_SSE0, fiy_SSE0, fiz_SSE0;
+ gmx_mm_pr fix_SSE2, fiy_SSE2, fiz_SSE2;
#if UNROLLJ >= 4
#ifndef GMX_DOUBLE
- __m128 fix_SSE,fiy_SSE,fiz_SSE;
+ __m128 fix_SSE, fiy_SSE, fiz_SSE;
#else
- __m256d fix_SSE,fiy_SSE,fiz_SSE;
+ __m256d fix_SSE, fiy_SSE, fiz_SSE;
#endif
#else
- __m128d fix0_SSE,fiy0_SSE,fiz0_SSE;
- __m128d fix2_SSE,fiy2_SSE,fiz2_SSE;
+ __m128d fix0_SSE, fiy0_SSE, fiz0_SSE;
+ __m128d fix2_SSE, fiy2_SSE, fiz2_SSE;
#endif
/* AVX: use floating point masks, as there are no integer instructions */
gmx_mm_pr mask0 = _mm256_castsi256_ps(_mm256_set_epi32( 0x0080, 0x0040, 0x0020, 0x0010, 0x0008, 0x0004, 0x0002, 0x0001 ));
gmx_mm_pr mask2 = _mm256_castsi256_ps(_mm256_set_epi32( 0x8000, 0x4000, 0x2000, 0x1000, 0x0800, 0x0400, 0x0200, 0x0100 ));
- gmx_mm_pr diag_jmi_SSE;
+ gmx_mm_pr diag_jmi_SSE;
#if UNROLLI == UNROLLJ
- gmx_mm_pr diag_SSE0,diag_SSE2;
+ gmx_mm_pr diag_SSE0, diag_SSE2;
#else
- gmx_mm_pr diag0_SSE0,diag0_SSE2;
- gmx_mm_pr diag1_SSE0,diag1_SSE2;
+ gmx_mm_pr diag0_SSE0, diag0_SSE2;
+ gmx_mm_pr diag1_SSE0, diag1_SSE2;
#endif
gmx_mm_pr zero_SSE = gmx_set1_pr(0);
- gmx_mm_pr one_SSE=gmx_set1_pr(1.0);
- gmx_mm_pr iq_SSE0=gmx_setzero_pr();
- gmx_mm_pr iq_SSE2=gmx_setzero_pr();
+ gmx_mm_pr one_SSE = gmx_set1_pr(1.0);
+ gmx_mm_pr iq_SSE0 = gmx_setzero_pr();
+ gmx_mm_pr iq_SSE2 = gmx_setzero_pr();
gmx_mm_pr mrc_3_SSE;
#ifdef CALC_ENERGIES
- gmx_mm_pr hrc_3_SSE,moh_rc_SSE;
+ gmx_mm_pr hrc_3_SSE, moh_rc_SSE;
#endif
#ifdef CALC_COUL_TAB
/* Coulomb table variables */
- gmx_mm_pr invtsp_SSE;
+ gmx_mm_pr invtsp_SSE;
const real *tab_coul_F;
#ifndef TAB_FDV0
const real *tab_coul_V;
#endif
#ifdef GMX_MM256_HERE
- int ti0_array[2*GMX_SIMD_WIDTH_HERE-1],*ti0;
- int ti2_array[2*GMX_SIMD_WIDTH_HERE-1],*ti2;
+ int ti0_array[2*GMX_SIMD_WIDTH_HERE-1], *ti0;
+ int ti2_array[2*GMX_SIMD_WIDTH_HERE-1], *ti2;
#endif
#ifdef CALC_ENERGIES
gmx_mm_pr mhalfsp_SSE;
#endif
#ifdef CALC_COUL_EWALD
- gmx_mm_pr beta2_SSE,beta_SSE;
+ gmx_mm_pr beta2_SSE, beta_SSE;
#endif
#if defined CALC_ENERGIES && (defined CALC_COUL_EWALD || defined CALC_COUL_TAB)
#ifdef LJ_COMB_LB
const real *ljc;
- gmx_mm_pr hsig_i_SSE0,seps_i_SSE0;
- gmx_mm_pr hsig_i_SSE2,seps_i_SSE2;
+ gmx_mm_pr hsig_i_SSE0, seps_i_SSE0;
+ gmx_mm_pr hsig_i_SSE2, seps_i_SSE2;
#else
#ifdef FIX_LJ_C
- real pvdw_array[2*UNROLLI*UNROLLJ+3];
- real *pvdw_c6,*pvdw_c12;
- gmx_mm_pr c6_SSE0,c12_SSE0;
- gmx_mm_pr c6_SSE2,c12_SSE2;
+ real pvdw_array[2*UNROLLI*UNROLLJ+3];
+ real *pvdw_c6, *pvdw_c12;
+ gmx_mm_pr c6_SSE0, c12_SSE0;
+ gmx_mm_pr c6_SSE2, c12_SSE2;
#endif
#ifdef LJ_COMB_GEOM
const real *ljc;
- gmx_mm_pr c6s_SSE0,c12s_SSE0;
- gmx_mm_pr c6s_SSE1,c12s_SSE1;
- gmx_mm_pr c6s_SSE2=gmx_setzero_pr(),c12s_SSE2=gmx_setzero_pr();
- gmx_mm_pr c6s_SSE3=gmx_setzero_pr(),c12s_SSE3=gmx_setzero_pr();
+ gmx_mm_pr c6s_SSE0, c12s_SSE0;
+ gmx_mm_pr c6s_SSE1, c12s_SSE1;
+ gmx_mm_pr c6s_SSE2 = gmx_setzero_pr(), c12s_SSE2 = gmx_setzero_pr();
+ gmx_mm_pr c6s_SSE3 = gmx_setzero_pr(), c12s_SSE3 = gmx_setzero_pr();
#endif
#endif /* LJ_COMB_LB */
- gmx_mm_pr vctotSSE,VvdwtotSSE;
- gmx_mm_pr sixthSSE,twelvethSSE;
+ gmx_mm_pr vctotSSE, VvdwtotSSE;
+ gmx_mm_pr sixthSSE, twelvethSSE;
gmx_mm_pr avoid_sing_SSE;
gmx_mm_pr rc2_SSE;
#endif
#ifdef CALC_ENERGIES
- gmx_mm_pr sh_invrc6_SSE,sh_invrc12_SSE;
+ gmx_mm_pr sh_invrc6_SSE, sh_invrc12_SSE;
/* cppcheck-suppress unassignedVariable */
- real tmpsum_array[15],*tmpsum;
+ real tmpsum_array[15], *tmpsum;
#endif
#ifdef CALC_SHIFTFORCES
/* cppcheck-suppress unassignedVariable */
- real shf_array[15],*shf;
+ real shf_array[15], *shf;
#endif
int ninner;
#ifdef COUNT_PAIRS
- int npair=0;
+ int npair = 0;
#endif
#if defined LJ_COMB_GEOM || defined LJ_COMB_LB
diag_jmi_SSE = gmx_load_pr(nbat->simd_2xnn_diag);
/* Generate all the diagonal masks as comparison results */
#if UNROLLI == UNROLLJ
- diag_SSE0 = gmx_cmplt_pr(zero_SSE,diag_jmi_SSE);
- diag_jmi_SSE = gmx_sub_pr(diag_jmi_SSE,one_SSE);
- diag_jmi_SSE = gmx_sub_pr(diag_jmi_SSE,one_SSE);
- diag_SSE2 = gmx_cmplt_pr(zero_SSE,diag_jmi_SSE);
+ diag_SSE0 = gmx_cmplt_pr(zero_SSE, diag_jmi_SSE);
+ diag_jmi_SSE = gmx_sub_pr(diag_jmi_SSE, one_SSE);
+ diag_jmi_SSE = gmx_sub_pr(diag_jmi_SSE, one_SSE);
+ diag_SSE2 = gmx_cmplt_pr(zero_SSE, diag_jmi_SSE);
#else
#if 2*UNROLLI == UNROLLJ
- diag0_SSE0 = gmx_cmplt_pr(diag_i_SSE,diag_j_SSE);
- diag_i_SSE = gmx_add_pr(diag_i_SSE,one_SSE);
- diag_i_SSE = gmx_add_pr(diag_i_SSE,one_SSE);
- diag0_SSE2 = gmx_cmplt_pr(diag_i_SSE,diag_j_SSE);
- diag_i_SSE = gmx_add_pr(diag_i_SSE,one_SSE);
- diag_i_SSE = gmx_add_pr(diag_i_SSE,one_SSE);
- diag1_SSE0 = gmx_cmplt_pr(diag_i_SSE,diag_j_SSE);
- diag_i_SSE = gmx_add_pr(diag_i_SSE,one_SSE);
- diag_i_SSE = gmx_add_pr(diag_i_SSE,one_SSE);
- diag1_SSE2 = gmx_cmplt_pr(diag_i_SSE,diag_j_SSE);
+ diag0_SSE0 = gmx_cmplt_pr(diag_i_SSE, diag_j_SSE);
+ diag_i_SSE = gmx_add_pr(diag_i_SSE, one_SSE);
+ diag_i_SSE = gmx_add_pr(diag_i_SSE, one_SSE);
+ diag0_SSE2 = gmx_cmplt_pr(diag_i_SSE, diag_j_SSE);
+ diag_i_SSE = gmx_add_pr(diag_i_SSE, one_SSE);
+ diag_i_SSE = gmx_add_pr(diag_i_SSE, one_SSE);
+ diag1_SSE0 = gmx_cmplt_pr(diag_i_SSE, diag_j_SSE);
+ diag_i_SSE = gmx_add_pr(diag_i_SSE, one_SSE);
+ diag_i_SSE = gmx_add_pr(diag_i_SSE, one_SSE);
+ diag1_SSE2 = gmx_cmplt_pr(diag_i_SSE, diag_j_SSE);
#endif
#endif
#ifdef CALC_ENERGIES
hrc_3_SSE = gmx_set1_pr(ic->k_rf);
-
- moh_rc_SSE = gmx_set1_pr(-ic->c_rf);
+
+ moh_rc_SSE = gmx_set1_pr(-ic->c_rf);
#endif
#ifdef CALC_ENERGIES
pvdw_c6 = (real *)(((size_t)(pvdw_array+3)) & (~((size_t)15)));
pvdw_c12 = pvdw_c6 + UNROLLI*UNROLLJ;
- for(jp=0; jp<UNROLLJ; jp++)
+ for (jp = 0; jp < UNROLLJ; jp++)
{
pvdw_c6 [0*UNROLLJ+jp] = nbat->nbfp[0*2];
pvdw_c6 [1*UNROLLJ+jp] = nbat->nbfp[0*2];
l_cj = nbl->cj;
ninner = 0;
- for(n=0; n<nbl->nci; n++)
+ for (n = 0; n < nbl->nci; n++)
{
nbln = &nbl->ci[n];
#ifdef ENERGY_GROUPS
egps_i = nbat->energrp[ci];
{
- int ia,egp_ia;
+ int ia, egp_ia;
- for(ia=0; ia<UNROLLI; ia++)
+ for (ia = 0; ia < UNROLLI; ia++)
{
- egp_ia = (egps_i >> (ia*egps_ishift)) & egps_imask;
+ egp_ia = (egps_i >> (ia*egps_ishift)) & egps_imask;
vvdwtp[ia] = Vvdw + egp_ia*Vstride_i;
vctp[ia] = Vc + egp_ia*Vstride_i;
}
Vc_sub_self = 0.5*ic->ewaldcoeff*M_2_SQRTPI;
#endif
- for(ia=0; ia<UNROLLI; ia++)
+ for (ia = 0; ia < UNROLLI; ia++)
{
real qi;
}
#endif
-#define gmx_load2_hpr(x) _mm256_insertf128_ps(gmx_load1_pr(x),gmx_load1_hpr(x+1),1)
+#define gmx_load2_hpr(x) _mm256_insertf128_ps(gmx_load1_pr(x), gmx_load1_hpr(x+1), 1)
/* Load i atom data */
sciy = scix + STRIDE;
sciz = sciy + STRIDE;
- ix_SSE0 = gmx_add_pr(gmx_load2_hpr(x+scix) ,shX_SSE);
- ix_SSE2 = gmx_add_pr(gmx_load2_hpr(x+scix+2),shX_SSE);
- iy_SSE0 = gmx_add_pr(gmx_load2_hpr(x+sciy) ,shY_SSE);
- iy_SSE2 = gmx_add_pr(gmx_load2_hpr(x+sciy+2),shY_SSE);
- iz_SSE0 = gmx_add_pr(gmx_load2_hpr(x+sciz) ,shZ_SSE);
- iz_SSE2 = gmx_add_pr(gmx_load2_hpr(x+sciz+2),shZ_SSE);
+ ix_SSE0 = gmx_add_pr(gmx_load2_hpr(x+scix), shX_SSE);
+ ix_SSE2 = gmx_add_pr(gmx_load2_hpr(x+scix+2), shX_SSE);
+ iy_SSE0 = gmx_add_pr(gmx_load2_hpr(x+sciy), shY_SSE);
+ iy_SSE2 = gmx_add_pr(gmx_load2_hpr(x+sciy+2), shY_SSE);
+ iz_SSE0 = gmx_add_pr(gmx_load2_hpr(x+sciz), shZ_SSE);
+ iz_SSE2 = gmx_add_pr(gmx_load2_hpr(x+sciz+2), shZ_SSE);
if (do_coul)
{
facel_SSE = gmx_set1_pr(facel);
- iq_SSE0 = gmx_mul_pr(facel_SSE,gmx_load2_hpr(q+sci));
- iq_SSE2 = gmx_mul_pr(facel_SSE,gmx_load2_hpr(q+sci+2));
+ iq_SSE0 = gmx_mul_pr(facel_SSE, gmx_load2_hpr(q+sci));
+ iq_SSE2 = gmx_mul_pr(facel_SSE, gmx_load2_hpr(q+sci+2));
}
#ifdef LJ_COMB_LB
cjind++;
}
#undef CHECK_EXCLS
- for(; (cjind<cjind1); cjind++)
+ for (; (cjind < cjind1); cjind++)
{
#include "nbnxn_kernel_simd_2xnn_inner.h"
}
cjind++;
}
#undef CHECK_EXCLS
- for(; (cjind<cjind1); cjind++)
+ for (; (cjind < cjind1); cjind++)
{
#include "nbnxn_kernel_simd_2xnn_inner.h"
}
cjind++;
}
#undef CHECK_EXCLS
- for(; (cjind<cjind1); cjind++)
+ for (; (cjind < cjind1); cjind++)
{
#include "nbnxn_kernel_simd_2xnn_inner.h"
}
#define gmx_store_ps4 _mm256_store_pd
#define gmx_add_ps4 _mm256_add_pd
#endif
- GMX_MM_TRANSPOSE_SUM4H_PR(fix_SSE0,fix_SSE2,fix_SSE);
+ GMX_MM_TRANSPOSE_SUM4H_PR(fix_SSE0, fix_SSE2, fix_SSE);
gmx_store_ps4(f+scix, gmx_add_ps4(fix_SSE, gmx_load_ps4(f+scix)));
- GMX_MM_TRANSPOSE_SUM4H_PR(fiy_SSE0,fiy_SSE2,fiy_SSE);
+ GMX_MM_TRANSPOSE_SUM4H_PR(fiy_SSE0, fiy_SSE2, fiy_SSE);
gmx_store_ps4(f+sciy, gmx_add_ps4(fiy_SSE, gmx_load_ps4(f+sciy)));
- GMX_MM_TRANSPOSE_SUM4H_PR(fiz_SSE0,fiz_SSE2,fiz_SSE);
+ GMX_MM_TRANSPOSE_SUM4H_PR(fiz_SSE0, fiz_SSE2, fiz_SSE);
gmx_store_ps4(f+sciz, gmx_add_ps4(fiz_SSE, gmx_load_ps4(f+sciz)));
#ifdef CALC_SHIFTFORCES
- gmx_store_ps4(shf,fix_SSE);
+ gmx_store_ps4(shf, fix_SSE);
fshift[ish3+0] += SUM_SIMD4(shf);
- gmx_store_ps4(shf,fiy_SSE);
+ gmx_store_ps4(shf, fiy_SSE);
fshift[ish3+1] += SUM_SIMD4(shf);
- gmx_store_ps4(shf,fiz_SSE);
+ gmx_store_ps4(shf, fiz_SSE);
fshift[ish3+2] += SUM_SIMD4(shf);
#endif
#else
- GMX_MM_TRANSPOSE_SUM2_PD(fix_SSE0,fix_SSE1,fix0_SSE);
+ GMX_MM_TRANSPOSE_SUM2_PD(fix_SSE0, fix_SSE1, fix0_SSE);
_mm_store_pd(f+scix, _mm_add_pd(fix0_SSE, _mm_load_pd(f+scix)));
- GMX_MM_TRANSPOSE_SUM2_PD(fix_SSE2,fix_SSE3,fix2_SSE);
+ GMX_MM_TRANSPOSE_SUM2_PD(fix_SSE2, fix_SSE3, fix2_SSE);
_mm_store_pd(f+scix+2, _mm_add_pd(fix2_SSE, _mm_load_pd(f+scix+2)));
- GMX_MM_TRANSPOSE_SUM2_PD(fiy_SSE0,fiy_SSE1,fiy0_SSE);
+ GMX_MM_TRANSPOSE_SUM2_PD(fiy_SSE0, fiy_SSE1, fiy0_SSE);
_mm_store_pd(f+sciy, _mm_add_pd(fiy0_SSE, _mm_load_pd(f+sciy)));
- GMX_MM_TRANSPOSE_SUM2_PD(fiy_SSE2,fiy_SSE3,fiy2_SSE);
+ GMX_MM_TRANSPOSE_SUM2_PD(fiy_SSE2, fiy_SSE3, fiy2_SSE);
_mm_store_pd(f+sciy+2, _mm_add_pd(fiy2_SSE, _mm_load_pd(f+sciy+2)));
- GMX_MM_TRANSPOSE_SUM2_PD(fiz_SSE0,fiz_SSE1,fiz0_SSE);
+ GMX_MM_TRANSPOSE_SUM2_PD(fiz_SSE0, fiz_SSE1, fiz0_SSE);
_mm_store_pd(f+sciz, _mm_add_pd(fiz0_SSE, _mm_load_pd(f+sciz)));
- GMX_MM_TRANSPOSE_SUM2_PD(fiz_SSE2,fiz_SSE3,fiz2_SSE);
+ GMX_MM_TRANSPOSE_SUM2_PD(fiz_SSE2, fiz_SSE3, fiz2_SSE);
_mm_store_pd(f+sciz+2, _mm_add_pd(fiz2_SSE, _mm_load_pd(f+sciz+2)));
#ifdef CALC_SHIFTFORCES
- _mm_store_pd(shf,_mm_add_pd(fix0_SSE,fix2_SSE));
+ _mm_store_pd(shf, _mm_add_pd(fix0_SSE, fix2_SSE));
fshift[ish3+0] += shf[0] + shf[1];
- _mm_store_pd(shf,_mm_add_pd(fiy0_SSE,fiy2_SSE));
+ _mm_store_pd(shf, _mm_add_pd(fiy0_SSE, fiy2_SSE));
fshift[ish3+1] += shf[0] + shf[1];
- _mm_store_pd(shf,_mm_add_pd(fiz0_SSE,fiz2_SSE));
+ _mm_store_pd(shf, _mm_add_pd(fiz0_SSE, fiz2_SSE));
fshift[ish3+2] += shf[0] + shf[1];
#endif
#endif
-
+
#ifdef CALC_ENERGIES
if (do_coul)
{
- gmx_store_pr(tmpsum,vctotSSE);
+ gmx_store_pr(tmpsum, vctotSSE);
*Vc += SUM_SIMD(tmpsum);
}
-
- gmx_store_pr(tmpsum,VvdwtotSSE);
+
+ gmx_store_pr(tmpsum, VvdwtotSSE);
*Vvdw += SUM_SIMD(tmpsum);
#endif
-
- /* Outer loop uses 6 flops/iteration */
- }
+
+ /* Outer loop uses 6 flops/iteration */
+ }
#ifdef COUNT_PAIRS
- printf("atom pairs %d\n",npair);
+ printf("atom pairs %d\n", npair);
#endif
}
#undef CALC_SHIFTFORCES
-#undef UNROLLI
-#undef UNROLLJ
+#undef UNROLLI
+#undef UNROLLJ
#undef STRIDE
#undef TAB_FDV0
#undef NBFP_STRIDE
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff