diff --git a/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/in.ljcov b/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/in.ljcov index acf0f03de6..255dd65a14 100644 --- a/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/in.ljcov +++ b/examples/ELASTIC_T/BORN_MATRIX/Argon/Analytical/in.ljcov @@ -1,4 +1,4 @@ -# Numerical difference calculation +# Analytical calculation # of Born matrix # Note that because of cubic symmetry and central forces, we have: @@ -28,7 +28,7 @@ mass * 39.948 velocity all create ${T} 87287 loop geom velocity all zero linear -pair_style lj/cut 12. +pair_style lj/cut 12.0 pair_coeff 1 1 0.238067 3.405 neighbor 0.0 bin diff --git a/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/in.ljcov b/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/in.ljcov index 81a5653b0a..6db9cfaa66 100644 --- a/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/in.ljcov +++ b/examples/ELASTIC_T/BORN_MATRIX/Argon/Numdiff/in.ljcov @@ -28,7 +28,7 @@ mass * 39.948 velocity all create ${T} 87287 loop geom velocity all zero linear -pair_style lj/cut 12. +pair_style lj/cut 12.0 pair_coeff 1 1 0.238067 3.405 neighbor 0.0 bin diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.h b/src/EXTRA-COMPUTE/compute_born_matrix.h index 71fe41bedf..9991ebcc69 100644 --- a/src/EXTRA-COMPUTE/compute_born_matrix.h +++ b/src/EXTRA-COMPUTE/compute_born_matrix.h @@ -31,7 +31,7 @@ namespace LAMMPS_NS { class ComputeBornMatrix : public Compute { public: ComputeBornMatrix(class LAMMPS *, int, char **); - virtual ~ComputeBornMatrix() override; + ~ComputeBornMatrix() override; void init() override; void init_list(int, class NeighList *) override; void compute_vector() override;