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Download and Installation

Question about downloading and installing CPMD

Show or hide the answer How can I obtain CPMD?

You can obtain it from http://www.cpmd.org. Read and agree to the terms of the license and apply for a license. You will receive your password by e-mail.

Show or hide the answer How much does it cost?

CPMD is free for not-for-profit institutions. Other organizations will have to pay a fee. Please contact cpmd@cpmd.org.

Show or hide the answer Will I obtain the source code?

Yes, you will obtain the source code. Executables for a few platforms are provided as well.

Show or hide the answer Which platforms does the code run on?

Almost any platform with a Fortran77 compiler supporting the Cray pointer extension. It is preconfigured to run on IBM AIX, Linux, SGI Irix, SUN Solaris, HP HP-UX and Tru64 UNIX, NEC Super-UX, and Hitachi HI-UX/MPP.

Show or hide the answer Does CPMD work on Windows as well?

It should be possible, e.g. with the compilers from Intel. CPMD is however not tested to run on Windows.

Show or hide the answer I am running Linux. Which compilers can I use?

You can use any Fortran compiler supporting the Cray pointer extension. The compilers from Intel, Absoft, and PGI are known to work. A good resource for CPMD on Linux is here

Show or hide the answer I could not compile CPMD using g77 or f2c/gcc. What do I need to do?

Both f2c and g77 do not support the Cray pointer extension to Fortran77 and therefore cannot compile CPMD, but it can be compiled with gfortran, the new GNU fortran compiler.

Show or hide the answer Where can I get the pseudopotentials?

You can get the pseudopotentials from the download section of this website.

Show or hide the answer So I have downloaded the code. What now?

After unpacking the sources, choose a reference configuration, customize the generated Makefile, and build the program. This process could e.g. look like:

 

./Configure
./Configure IBM-SP4 > Makefile
vi Makefile
make


CPMD can exploit a lot of system-specific features, and therefore the generated Makefile is only a starting points. Most likely, you will have to customize it for your hardware, compiler, network topology, etc.

Show or hide the answer I get unresolved references when linking or a segmentation fault when trying to run the code. What can I do?

Please, have a look in the CPMD mailing list. Most likely, your problem is already covered there. If not, you can send an e-mail to cpmd-list@cpmd.org. Please register before writing!

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