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Joined: Apr 2009
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Thank you, Rick, may be I'll try mpich2.

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For what it is worth, I sometimes have to copy the MPI include files (it isn't just mpif.h anymore) and explicitly set all the integers to kind=4. Otherwise, default integers within MPI can end up with kind=8 and bad things happen.

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rmv Online Content
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Matching the integer word size has always been an issue, and is one reason the same compiler suite should be used for both CHARMM and the MPI library. There have also been some custom keywords such as ALTIX_MPI that were added to help deal with this.

For what it's worth, I've never had to copy the include files and make changes.


Rick Venable
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With c35b2 you should be able to use the mpif90 wrapper in your path to install CHARMM:
install.com gnu xxlarge M MPIF90 X86_64


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
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