Tuesday, February 19, 2013

compile CPMD+PLUMED on a cray XT 5 machine

1. cd CPMD
2. export plumedir= your plumed directory
3. cp $plumedir/patches/cpmdpathcfile to current directory.
4. ./mkconfig.sh CRAY-XT4 > Makefile
5. ./cpmdpatch -patch
6. vi Makefile, and make following changes:
    change all XT4 to XT5.
    delete the -fno-exceptions in cflags.
7. make
after a long screen output, you should have cpmd.x executable file.

Note: Other MPI compiler wrappers such as mpiccmpicxxmpif77 and mpi90 may be not available in cray, not as in the intel/sun machine.
   

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