Double free/corruption for gmx solvate when topol.tpr explicitly listed as input argument and gmx built with mpi
gmx solvate -cp conf.gro -cs topol.tpr -o conf.gro -p topol.top
leads to a double free/memory corruption error. For '-cs topol.tpr' --> '-cs' avoids the segmentation fault but running 'valgrind -v' shows that the issue is still there (see valgrind.log).
I am using a gmx binary built with mpi. Building without mpi avoids the error.
#2 Updated by Viveca Lindahl over 2 years ago
Paul Bauer wrote:
Hej, which version of gcc and openmpi did you use for compiling?
I don't see something like this when compiling with gcc-7.3, openmpi-2.1.2 and version 2018.2-dev-20180403-0d904bb
Good point. I used some relatively ancient versions: gcc-4.8.4 and openmpi-1.6.5.