diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 4eeda274d5..7c7e157d26 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -96,6 +96,9 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) : id_temp = NULL; temperature = NULL; + // flangevin is unallocated until first call to setup() + // compute_scalar checks for this and returns 0.0 if flangevin is NULL + flangevin = NULL; nmax = 0; energy = 0.0; @@ -460,7 +463,7 @@ int FixLangevin::modify_param(int narg, char **arg) double FixLangevin::compute_scalar() { - if (!tally) return 0.0; + if (!tally || flangevin == NULL) return 0.0; // capture the very first energy transfer to thermal reservoir