CHARMM Development Project Forums User Discussion & Questions Setup, I/O, and Basic questions compiling on amd opteron

Hi

I am trying to compile c35b5 on AMD opteron at TACC Ranger with the following :install.com gnu xxlarge M x86_64
and get the following error:

pgf90-Error-Unknown switch: -fdefault-integer-8
pgf90-Error-Unknown switch: -frecord-marker=4
make: *** [/work/01899/jeadler/bin/c35b5/exec/gnu/charmm] Error 1

Any suggestions would be much appreciated.

Thanks

Jeremy

This is a bit weird - you ask for the default compiler (gfortran) and get the pgi compiler, presumably through the mpif90 wrapper. Rick probably knows more about this, but you could try adding the pgi flag to the install.com and also ask for mpi90 to handle the compilations:
install.com gnu xxlarge M MPIF90 x86_64 PGF95

There is a specific forum here for installation questions; please post questions in the appropriate forum, and not simply the first one listed.

The install.com syntax above expects gfortran, but the errors are from pgf90; that is unexpected, and suggests some changes have been made to the distributed files. If you run install.com w/o args you'd notice the PGIF95 keyword is required to override the gfortran default.

Hi

I tried lennart's suggestion and got the error that it couldn't find lmpi:

/opt/apps/binutils-amd/070220/bin/ld: cannot find -lmpi
make: *** [/work/01899/jeadler/bin/c35b5/exec/gnu/charmm] Error 2

Any suggestion workarounds for this?

Thanks

Jeremy

mpif90 should know where the libraries are - that's why we use it; can you compile, link and run other mpi programs? If you know where the mpi libraries are you can remove the MPIF90 keyword from the install.com command line. This is all more of an issue for your system administrators than a CHARMM issue.