* this can be faster when we have defined gmx_blendv_pr, i.e. an instruction
* that selects from two SIMD registers based on the contents of a third.
*/
-#if !(defined CHECK_EXCLS || defined CALC_ENERGIES) && defined GMX_HAVE_SIMD_BLENDV && !defined COUNT_PAIRS
+#if !(defined CHECK_EXCLS || defined CALC_ENERGIES) && defined GMX_SIMD_HAVE_BLENDV
/* With RF and tabulated Coulomb we replace cmp+and with sub+blendv.
* With gcc this is slower, except for RF on Sandy Bridge.
* Tested with gcc 4.6.2, 4.6.3 and 4.7.1.
#ifdef CHECK_EXCLS
/* Interaction (non-exclusion) mask of all 1's or 0's */
- gmx_mm_pr int_S0;
- gmx_mm_pr int_S1;
- gmx_mm_pr int_S2;
- gmx_mm_pr int_S3;
+ gmx_mm_pb interact_S0;
+ gmx_mm_pb interact_S1;
+ gmx_mm_pb interact_S2;
+ gmx_mm_pb interact_S3;
#endif
gmx_mm_pr jx_S, jy_S, jz_S;
gmx_mm_pr rsq_S3, rinv_S3, rinvsq_S3;
#ifndef NBNXN_CUTOFF_USE_BLENDV
/* wco: within cut-off, mask of all 1's or 0's */
- gmx_mm_pr wco_S0;
- gmx_mm_pr wco_S1;
- gmx_mm_pr wco_S2;
- gmx_mm_pr wco_S3;
+ gmx_mm_pb wco_S0;
+ gmx_mm_pb wco_S1;
+ gmx_mm_pb wco_S2;
+ gmx_mm_pb wco_S3;
#endif
#ifdef VDW_CUTOFF_CHECK
- gmx_mm_pr wco_vdw_S0;
- gmx_mm_pr wco_vdw_S1;
+ gmx_mm_pb wco_vdw_S0;
+ gmx_mm_pb wco_vdw_S1;
#ifndef HALF_LJ
- gmx_mm_pr wco_vdw_S2;
- gmx_mm_pr wco_vdw_S3;
+ gmx_mm_pb wco_vdw_S2;
+ gmx_mm_pb wco_vdw_S3;
#endif
#endif
#ifdef CALC_COULOMB
ajz = ajy + STRIDE;
#ifdef CHECK_EXCLS
-#ifdef gmx_checkbitmask_epi32
+#ifdef GMX_SIMD_HAVE_CHECKBITMASK_EPI32
{
- /* Integer mask set and operations, cast result to real */
+ /* Load integer topology exclusion interaction mask */
gmx_epi32 mask_pr_S = gmx_set1_epi32(l_cj[cjind].excl);
- int_S0 = gmx_castsi_pr(gmx_checkbitmask_epi32(mask_pr_S, mask_S0));
- int_S1 = gmx_castsi_pr(gmx_checkbitmask_epi32(mask_pr_S, mask_S1));
- int_S2 = gmx_castsi_pr(gmx_checkbitmask_epi32(mask_pr_S, mask_S2));
- int_S3 = gmx_castsi_pr(gmx_checkbitmask_epi32(mask_pr_S, mask_S3));
+ interact_S0 = gmx_checkbitmask_epi32(mask_pr_S, filter_S0);
+ interact_S1 = gmx_checkbitmask_epi32(mask_pr_S, filter_S1);
+ interact_S2 = gmx_checkbitmask_epi32(mask_pr_S, filter_S2);
+ interact_S3 = gmx_checkbitmask_epi32(mask_pr_S, filter_S3);
}
#else
+#ifdef GMX_SIMD_HAVE_CHECKBITMASK_PR
{
/* Integer mask set, cast to real and real mask operations */
gmx_mm_pr mask_pr_S = gmx_castsi_pr(gmx_set1_epi32(l_cj[cjind].excl));
- int_S0 = gmx_checkbitmask_pr(mask_pr_S, mask_S0);
- int_S1 = gmx_checkbitmask_pr(mask_pr_S, mask_S1);
- int_S2 = gmx_checkbitmask_pr(mask_pr_S, mask_S2);
- int_S3 = gmx_checkbitmask_pr(mask_pr_S, mask_S3);
+ interact_S0 = gmx_checkbitmask_pr(mask_pr_S, filter_S0);
+ interact_S1 = gmx_checkbitmask_pr(mask_pr_S, filter_S1);
+ interact_S2 = gmx_checkbitmask_pr(mask_pr_S, filter_S2);
+ interact_S3 = gmx_checkbitmask_pr(mask_pr_S, filter_S3);
}
+#else
+#error "No SIMD bitmask operation available"
#endif
#endif
+#endif /* CHECK_EXCLS */
/* load j atom coordinates */
jx_S = gmx_load_pr(x+ajx);
#if UNROLLJ == UNROLLI
if (cj == ci_sh)
{
- wco_S0 = gmx_and_pr(wco_S0, diag_S0);
- wco_S1 = gmx_and_pr(wco_S1, diag_S1);
- wco_S2 = gmx_and_pr(wco_S2, diag_S2);
- wco_S3 = gmx_and_pr(wco_S3, diag_S3);
+ wco_S0 = gmx_and_pb(wco_S0, diagonal_mask_S0);
+ wco_S1 = gmx_and_pb(wco_S1, diagonal_mask_S1);
+ wco_S2 = gmx_and_pb(wco_S2, diagonal_mask_S2);
+ wco_S3 = gmx_and_pb(wco_S3, diagonal_mask_S3);
}
#else
#if UNROLLJ < UNROLLI
if (cj == ci_sh*2)
{
- wco_S0 = gmx_and_pr(wco_S0, diag0_S0);
- wco_S1 = gmx_and_pr(wco_S1, diag0_S1);
- wco_S2 = gmx_and_pr(wco_S2, diag0_S2);
- wco_S3 = gmx_and_pr(wco_S3, diag0_S3);
+ wco_S0 = gmx_and_pb(wco_S0, diagonal_mask0_S0);
+ wco_S1 = gmx_and_pb(wco_S1, diagonal_mask0_S1);
+ wco_S2 = gmx_and_pb(wco_S2, diagonal_mask0_S2);
+ wco_S3 = gmx_and_pb(wco_S3, diagonal_mask0_S3);
}
if (cj == ci_sh*2 + 1)
{
- wco_S0 = gmx_and_pr(wco_S0, diag1_S0);
- wco_S1 = gmx_and_pr(wco_S1, diag1_S1);
- wco_S2 = gmx_and_pr(wco_S2, diag1_S2);
- wco_S3 = gmx_and_pr(wco_S3, diag1_S3);
+ wco_S0 = gmx_and_pb(wco_S0, diagonal_mask1_S0);
+ wco_S1 = gmx_and_pb(wco_S1, diagonal_mask1_S1);
+ wco_S2 = gmx_and_pb(wco_S2, diagonal_mask1_S2);
+ wco_S3 = gmx_and_pb(wco_S3, diagonal_mask1_S3);
}
#else
if (cj*2 == ci_sh)
{
- wco_S0 = gmx_and_pr(wco_S0, diag0_S0);
- wco_S1 = gmx_and_pr(wco_S1, diag0_S1);
- wco_S2 = gmx_and_pr(wco_S2, diag0_S2);
- wco_S3 = gmx_and_pr(wco_S3, diag0_S3);
+ wco_S0 = gmx_and_pb(wco_S0, diagonal_mask0_S0);
+ wco_S1 = gmx_and_pb(wco_S1, diagonal_mask0_S1);
+ wco_S2 = gmx_and_pb(wco_S2, diagonal_mask0_S2);
+ wco_S3 = gmx_and_pb(wco_S3, diagonal_mask0_S3);
}
else if (cj*2 + 1 == ci_sh)
{
- wco_S0 = gmx_and_pr(wco_S0, diag1_S0);
- wco_S1 = gmx_and_pr(wco_S1, diag1_S1);
- wco_S2 = gmx_and_pr(wco_S2, diag1_S2);
- wco_S3 = gmx_and_pr(wco_S3, diag1_S3);
+ wco_S0 = gmx_and_pb(wco_S0, diagonal_mask1_S0);
+ wco_S1 = gmx_and_pb(wco_S1, diagonal_mask1_S1);
+ wco_S2 = gmx_and_pb(wco_S2, diagonal_mask1_S2);
+ wco_S3 = gmx_and_pb(wco_S3, diagonal_mask1_S3);
}
#endif
#endif
#else /* EXCL_FORCES */
/* No exclusion forces: remove all excluded atom pairs from the list */
- wco_S0 = gmx_and_pr(wco_S0, int_S0);
- wco_S1 = gmx_and_pr(wco_S1, int_S1);
- wco_S2 = gmx_and_pr(wco_S2, int_S2);
- wco_S3 = gmx_and_pr(wco_S3, int_S3);
+ wco_S0 = gmx_and_pb(wco_S0, interact_S0);
+ wco_S1 = gmx_and_pb(wco_S1, interact_S1);
+ wco_S2 = gmx_and_pb(wco_S2, interact_S2);
+ wco_S3 = gmx_and_pb(wco_S3, interact_S3);
#endif
#endif
tmp = gmx_simd_align_real(tmpa);
for (i = 0; i < UNROLLI; i++)
{
- gmx_store_pr(tmp, i == 0 ? wco_S0 : (i == 1 ? wco_S1 : (i == 2 ? wco_S2 : wco_S3)));
+ gmx_store_pr(tmp, gmx_sub_pr(rc2_S, i == 0 ? rsq_S0 : (i == 1 ? rsq_S1 : (i == 2 ? rsq_S2 : rsq_S3))));
for (j = 0; j < UNROLLJ; j++)
{
- if (!(tmp[j] == 0))
+ if (tmp[j] >= 0)
{
npair++;
}
#ifdef CHECK_EXCLS
/* For excluded pairs add a small number to avoid r^-6 = NaN */
- rsq_S0 = gmx_add_pr(rsq_S0, gmx_andnot_pr(int_S0, avoid_sing_S));
- rsq_S1 = gmx_add_pr(rsq_S1, gmx_andnot_pr(int_S1, avoid_sing_S));
- rsq_S2 = gmx_add_pr(rsq_S2, gmx_andnot_pr(int_S2, avoid_sing_S));
- rsq_S3 = gmx_add_pr(rsq_S3, gmx_andnot_pr(int_S3, avoid_sing_S));
+ rsq_S0 = gmx_masknot_add_pr(interact_S0, rsq_S0, avoid_sing_S);
+ rsq_S1 = gmx_masknot_add_pr(interact_S1, rsq_S1, avoid_sing_S);
+ rsq_S2 = gmx_masknot_add_pr(interact_S2, rsq_S2, avoid_sing_S);
+ rsq_S3 = gmx_masknot_add_pr(interact_S3, rsq_S3, avoid_sing_S);
#endif
/* Calculate 1/r */
rinv_S2 = gmx_invsqrt_pr(rsq_S2);
rinv_S3 = gmx_invsqrt_pr(rsq_S3);
#else
- GMX_MM_INVSQRT2_PD(rsq_S0, rsq_S1, rinv_S0, rinv_S1);
- GMX_MM_INVSQRT2_PD(rsq_S2, rsq_S3, rinv_S2, rinv_S3);
+ gmx_mm_invsqrt2_pd(rsq_S0, rsq_S1, &rinv_S0, &rinv_S1);
+ gmx_mm_invsqrt2_pd(rsq_S2, rsq_S3, &rinv_S2, &rinv_S3);
#endif
#ifdef CALC_COULOMB
#ifdef CALC_LJ
#if !defined LJ_COMB_GEOM && !defined LJ_COMB_LB && !defined FIX_LJ_C
- load_lj_pair_params(nbfp0, type, aj, c6_S0, c12_S0);
- load_lj_pair_params(nbfp1, type, aj, c6_S1, c12_S1);
+ load_lj_pair_params(nbfp0, type, aj, &c6_S0, &c12_S0);
+ load_lj_pair_params(nbfp1, type, aj, &c6_S1, &c12_S1);
#ifndef HALF_LJ
- load_lj_pair_params(nbfp2, type, aj, c6_S2, c12_S2);
- load_lj_pair_params(nbfp3, type, aj, c6_S3, c12_S3);
+ load_lj_pair_params(nbfp2, type, aj, &c6_S2, &c12_S2);
+ load_lj_pair_params(nbfp3, type, aj, &c6_S3, &c12_S3);
#endif
#endif /* not defined any LJ rule */
#ifdef EXCL_FORCES
/* Only add 1/r for non-excluded atom pairs */
- rinv_ex_S0 = gmx_blendzero_pr(rinv_S0, int_S0);
- rinv_ex_S1 = gmx_blendzero_pr(rinv_S1, int_S1);
- rinv_ex_S2 = gmx_blendzero_pr(rinv_S2, int_S2);
- rinv_ex_S3 = gmx_blendzero_pr(rinv_S3, int_S3);
+ rinv_ex_S0 = gmx_blendzero_pr(rinv_S0, interact_S0);
+ rinv_ex_S1 = gmx_blendzero_pr(rinv_S1, interact_S1);
+ rinv_ex_S2 = gmx_blendzero_pr(rinv_S2, interact_S2);
+ rinv_ex_S3 = gmx_blendzero_pr(rinv_S3, interact_S3);
#else
/* No exclusion forces, we always need 1/r */
#define rinv_ex_S0 rinv_S0
#ifdef CALC_COUL_RF
/* Electrostatic interactions */
- frcoul_S0 = gmx_mul_pr(qq_S0, gmx_add_pr(rinv_ex_S0, gmx_mul_pr(rsq_S0, mrc_3_S)));
- frcoul_S1 = gmx_mul_pr(qq_S1, gmx_add_pr(rinv_ex_S1, gmx_mul_pr(rsq_S1, mrc_3_S)));
- frcoul_S2 = gmx_mul_pr(qq_S2, gmx_add_pr(rinv_ex_S2, gmx_mul_pr(rsq_S2, mrc_3_S)));
- frcoul_S3 = gmx_mul_pr(qq_S3, gmx_add_pr(rinv_ex_S3, gmx_mul_pr(rsq_S3, mrc_3_S)));
+ frcoul_S0 = gmx_mul_pr(qq_S0, gmx_madd_pr(rsq_S0, mrc_3_S, rinv_ex_S0));
+ frcoul_S1 = gmx_mul_pr(qq_S1, gmx_madd_pr(rsq_S1, mrc_3_S, rinv_ex_S1));
+ frcoul_S2 = gmx_mul_pr(qq_S2, gmx_madd_pr(rsq_S2, mrc_3_S, rinv_ex_S2));
+ frcoul_S3 = gmx_mul_pr(qq_S3, gmx_madd_pr(rsq_S3, mrc_3_S, rinv_ex_S3));
#ifdef CALC_ENERGIES
vcoul_S0 = gmx_mul_pr(qq_S0, gmx_add_pr(rinv_ex_S0, gmx_add_pr(gmx_mul_pr(rsq_S0, hrc_3_S), moh_rc_S)));
ewcorr_S1 = gmx_mul_pr(gmx_pmecorrF_pr(brsq_S1), beta_S);
ewcorr_S2 = gmx_mul_pr(gmx_pmecorrF_pr(brsq_S2), beta_S);
ewcorr_S3 = gmx_mul_pr(gmx_pmecorrF_pr(brsq_S3), beta_S);
- frcoul_S0 = gmx_mul_pr(qq_S0, gmx_add_pr(rinv_ex_S0, gmx_mul_pr(ewcorr_S0, brsq_S0)));
- frcoul_S1 = gmx_mul_pr(qq_S1, gmx_add_pr(rinv_ex_S1, gmx_mul_pr(ewcorr_S1, brsq_S1)));
- frcoul_S2 = gmx_mul_pr(qq_S2, gmx_add_pr(rinv_ex_S2, gmx_mul_pr(ewcorr_S2, brsq_S2)));
- frcoul_S3 = gmx_mul_pr(qq_S3, gmx_add_pr(rinv_ex_S3, gmx_mul_pr(ewcorr_S3, brsq_S3)));
+ frcoul_S0 = gmx_mul_pr(qq_S0, gmx_madd_pr(ewcorr_S0, brsq_S0, rinv_ex_S0));
+ frcoul_S1 = gmx_mul_pr(qq_S1, gmx_madd_pr(ewcorr_S1, brsq_S1, rinv_ex_S1));
+ frcoul_S2 = gmx_mul_pr(qq_S2, gmx_madd_pr(ewcorr_S2, brsq_S2, rinv_ex_S2));
+ frcoul_S3 = gmx_mul_pr(qq_S3, gmx_madd_pr(ewcorr_S3, brsq_S3, rinv_ex_S3));
#ifdef CALC_ENERGIES
vc_sub_S0 = gmx_mul_pr(gmx_pmecorrV_pr(brsq_S0), beta_S);
ti_S1 = gmx_cvttpr_epi32(rs_S1);
ti_S2 = gmx_cvttpr_epi32(rs_S2);
ti_S3 = gmx_cvttpr_epi32(rs_S3);
-#ifdef GMX_HAVE_SIMD_FLOOR
+#ifdef GMX_SIMD_HAVE_FLOOR
/* SSE4.1 floor is faster than gmx_cvtepi32_ps int->float cast */
rf_S0 = gmx_floor_pr(rs_S0);
rf_S1 = gmx_floor_pr(rs_S1);
* Currently single precision uses FDV0, double F and V.
*/
#ifndef CALC_ENERGIES
- load_table_f(tab_coul_F, ti_S0, ti0, ctab0_S0, ctab1_S0);
- load_table_f(tab_coul_F, ti_S1, ti1, ctab0_S1, ctab1_S1);
- load_table_f(tab_coul_F, ti_S2, ti2, ctab0_S2, ctab1_S2);
- load_table_f(tab_coul_F, ti_S3, ti3, ctab0_S3, ctab1_S3);
+ load_table_f(tab_coul_F, ti_S0, ti0, &ctab0_S0, &ctab1_S0);
+ load_table_f(tab_coul_F, ti_S1, ti1, &ctab0_S1, &ctab1_S1);
+ load_table_f(tab_coul_F, ti_S2, ti2, &ctab0_S2, &ctab1_S2);
+ load_table_f(tab_coul_F, ti_S3, ti3, &ctab0_S3, &ctab1_S3);
#else
#ifdef TAB_FDV0
- load_table_f_v(tab_coul_F, ti_S0, ti0, ctab0_S0, ctab1_S0, ctabv_S0);
- load_table_f_v(tab_coul_F, ti_S1, ti1, ctab0_S1, ctab1_S1, ctabv_S1);
- load_table_f_v(tab_coul_F, ti_S2, ti2, ctab0_S2, ctab1_S2, ctabv_S2);
- load_table_f_v(tab_coul_F, ti_S3, ti3, ctab0_S3, ctab1_S3, ctabv_S3);
+ load_table_f_v(tab_coul_F, ti_S0, ti0, &ctab0_S0, &ctab1_S0, &ctabv_S0);
+ load_table_f_v(tab_coul_F, ti_S1, ti1, &ctab0_S1, &ctab1_S1, &ctabv_S1);
+ load_table_f_v(tab_coul_F, ti_S2, ti2, &ctab0_S2, &ctab1_S2, &ctabv_S2);
+ load_table_f_v(tab_coul_F, ti_S3, ti3, &ctab0_S3, &ctab1_S3, &ctabv_S3);
#else
- load_table_f_v(tab_coul_F, tab_coul_V, ti_S0, ti0, ctab0_S0, ctab1_S0, ctabv_S0);
- load_table_f_v(tab_coul_F, tab_coul_V, ti_S1, ti1, ctab0_S1, ctab1_S1, ctabv_S1);
- load_table_f_v(tab_coul_F, tab_coul_V, ti_S2, ti2, ctab0_S2, ctab1_S2, ctabv_S2);
- load_table_f_v(tab_coul_F, tab_coul_V, ti_S3, ti3, ctab0_S3, ctab1_S3, ctabv_S3);
+ load_table_f_v(tab_coul_F, tab_coul_V, ti_S0, ti0, &ctab0_S0, &ctab1_S0, &ctabv_S0);
+ load_table_f_v(tab_coul_F, tab_coul_V, ti_S1, ti1, &ctab0_S1, &ctab1_S1, &ctabv_S1);
+ load_table_f_v(tab_coul_F, tab_coul_V, ti_S2, ti2, &ctab0_S2, &ctab1_S2, &ctabv_S2);
+ load_table_f_v(tab_coul_F, tab_coul_V, ti_S3, ti3, &ctab0_S3, &ctab1_S3, &ctabv_S3);
#endif
#endif
fsub_S0 = gmx_add_pr(ctab0_S0, gmx_mul_pr(frac_S0, ctab1_S0));
#ifndef NO_SHIFT_EWALD
/* Add Ewald potential shift to vc_sub for convenience */
#ifdef CHECK_EXCLS
- vc_sub_S0 = gmx_add_pr(vc_sub_S0, gmx_blendzero_pr(sh_ewald_S, int_S0));
- vc_sub_S1 = gmx_add_pr(vc_sub_S1, gmx_blendzero_pr(sh_ewald_S, int_S1));
- vc_sub_S2 = gmx_add_pr(vc_sub_S2, gmx_blendzero_pr(sh_ewald_S, int_S2));
- vc_sub_S3 = gmx_add_pr(vc_sub_S3, gmx_blendzero_pr(sh_ewald_S, int_S3));
+ vc_sub_S0 = gmx_add_pr(vc_sub_S0, gmx_blendzero_pr(sh_ewald_S, interact_S0));
+ vc_sub_S1 = gmx_add_pr(vc_sub_S1, gmx_blendzero_pr(sh_ewald_S, interact_S1));
+ vc_sub_S2 = gmx_add_pr(vc_sub_S2, gmx_blendzero_pr(sh_ewald_S, interact_S2));
+ vc_sub_S3 = gmx_add_pr(vc_sub_S3, gmx_blendzero_pr(sh_ewald_S, interact_S3));
#else
vc_sub_S0 = gmx_add_pr(vc_sub_S0, sh_ewald_S);
vc_sub_S1 = gmx_add_pr(vc_sub_S1, sh_ewald_S);
rinvsix_S0 = gmx_mul_pr(rinvsq_S0, gmx_mul_pr(rinvsq_S0, rinvsq_S0));
rinvsix_S1 = gmx_mul_pr(rinvsq_S1, gmx_mul_pr(rinvsq_S1, rinvsq_S1));
#ifdef EXCL_FORCES
- rinvsix_S0 = gmx_blendzero_pr(rinvsix_S0, int_S0);
- rinvsix_S1 = gmx_blendzero_pr(rinvsix_S1, int_S1);
+ rinvsix_S0 = gmx_blendzero_pr(rinvsix_S0, interact_S0);
+ rinvsix_S1 = gmx_blendzero_pr(rinvsix_S1, interact_S1);
#endif
#ifndef HALF_LJ
rinvsix_S2 = gmx_mul_pr(rinvsq_S2, gmx_mul_pr(rinvsq_S2, rinvsq_S2));
rinvsix_S3 = gmx_mul_pr(rinvsq_S3, gmx_mul_pr(rinvsq_S3, rinvsq_S3));
#ifdef EXCL_FORCES
- rinvsix_S2 = gmx_blendzero_pr(rinvsix_S2, int_S2);
- rinvsix_S3 = gmx_blendzero_pr(rinvsix_S3, int_S3);
+ rinvsix_S2 = gmx_blendzero_pr(rinvsix_S2, interact_S2);
+ rinvsix_S3 = gmx_blendzero_pr(rinvsix_S3, interact_S3);
#endif
#endif
#ifdef VDW_CUTOFF_CHECK
sir6_S0 = gmx_mul_pr(sir2_S0, gmx_mul_pr(sir2_S0, sir2_S0));
sir6_S1 = gmx_mul_pr(sir2_S1, gmx_mul_pr(sir2_S1, sir2_S1));
#ifdef EXCL_FORCES
- sir6_S0 = gmx_blendzero_pr(sir6_S0, int_S0);
- sir6_S1 = gmx_blendzero_pr(sir6_S1, int_S1);
+ sir6_S0 = gmx_blendzero_pr(sir6_S0, interact_S0);
+ sir6_S1 = gmx_blendzero_pr(sir6_S1, interact_S1);
#endif
#ifndef HALF_LJ
sir6_S2 = gmx_mul_pr(sir2_S2, gmx_mul_pr(sir2_S2, sir2_S2));
sir6_S3 = gmx_mul_pr(sir2_S3, gmx_mul_pr(sir2_S3, sir2_S3));
#ifdef EXCL_FORCES
- sir6_S2 = gmx_blendzero_pr(sir6_S2, int_S2);
- sir6_S3 = gmx_blendzero_pr(sir6_S3, int_S3);
+ sir6_S2 = gmx_blendzero_pr(sir6_S2, interact_S2);
+ sir6_S3 = gmx_blendzero_pr(sir6_S3, interact_S3);
#endif
#endif
#ifdef VDW_CUTOFF_CHECK
#endif
#ifdef CHECK_EXCLS
/* The potential shift should be removed for excluded pairs */
- VLJ_S0 = gmx_blendzero_pr(VLJ_S0, int_S0);
- VLJ_S1 = gmx_blendzero_pr(VLJ_S1, int_S1);
+ VLJ_S0 = gmx_blendzero_pr(VLJ_S0, interact_S0);
+ VLJ_S1 = gmx_blendzero_pr(VLJ_S1, interact_S1);
#ifndef HALF_LJ
- VLJ_S2 = gmx_blendzero_pr(VLJ_S2, int_S2);
- VLJ_S3 = gmx_blendzero_pr(VLJ_S3, int_S3);
+ VLJ_S2 = gmx_blendzero_pr(VLJ_S2, interact_S2);
+ VLJ_S3 = gmx_blendzero_pr(VLJ_S3, interact_S3);
#endif
#endif
#ifndef ENERGY_GROUPS
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff