I suggest following the guidelines in the CHARMM documentation for the cmake build process; I use a similar process for my builds. A new directory is created, and the configure command is run in the new, empty directory.

Do not erase charmm/build, or all of the charmm tree, just the contents of e.g. charmm/build/cmake before attempting to build charmm again in that same directory.

First, however, check the contents of

charmm/build/cmake/CMakeFiles/CMakeError.log

for additional error messages about the problems encountered.


Rick Venable
computational chemist