From 5eedb3c18eecd43e0040baa3b8d7a1123a75cc9e Mon Sep 17 00:00:00 2001 From: Vladimir Mironov Date: Fri, 10 Jul 2020 13:41:10 +0300 Subject: [PATCH] Fix segfault when using QM/MM added charges Added-charge only periodic potential data should be used instead of whole MM-part data in corresponding parts of QM/MM code. Fixes #985. --- src/qmmm_gpw_energy.F | 2 +- src/qmmm_gpw_forces.F | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/qmmm_gpw_energy.F b/src/qmmm_gpw_energy.F index 24433746aa..189645af4d 100644 --- a/src/qmmm_gpw_energy.F +++ b/src/qmmm_gpw_energy.F @@ -294,7 +294,7 @@ CONTAINS cube_info, para_env, eps_mm_rspace, qmmm_env%added_charges%pgfs, auxbas_grid, & coarser_grid, qmmm_env%added_charges%potentials, & mm_cell=mm_cell, dOmmOqm=qmmm_env%dOmmOqm, periodic=qmmm_env%periodic, & - per_potentials=qmmm_env%per_potentials, par_scheme=qmmm_env%par_scheme, & + per_potentials=qmmm_env%added_charges%per_potentials, par_scheme=qmmm_env%par_scheme, & qmmm_spherical_cutoff=qmmm_env%spherical_cutoff, shells=shells) END IF IF (qmmm_env%added_shells%num_mm_atoms .GT. 0) THEN diff --git a/src/qmmm_gpw_forces.F b/src/qmmm_gpw_forces.F index 8abe0c60af..094e0bbc9a 100644 --- a/src/qmmm_gpw_forces.F +++ b/src/qmmm_gpw_forces.F @@ -540,7 +540,7 @@ CONTAINS qmmm_env%added_charges%mm_atom_index, qmmm_env%added_charges%num_mm_atoms, & cube_info, para_env, eps_mm_rspace, auxbas_grid, coarser_grid, qmmm_env%added_charges%pgfs, & qmmm_env%added_charges%potentials, Forces_added_charges, aug_pools, mm_cell, & - qmmm_env%dOmmOqm, qmmm_env%periodic, qmmm_env%per_potentials, iw, qmmm_env%par_scheme, & + qmmm_env%dOmmOqm, qmmm_env%periodic, qmmm_env%added_charges%per_potentials, iw, qmmm_env%par_scheme, & qmmm_env%spherical_cutoff, shells) END IF