[gpaw-users] GPAW on hopper

[Marcin Dulak]

Hi,

so you are on Cray XE6?
Missing libmpich_gnu.so.gnu-46-1 has to do with mpi.
Maybe you just need to load an mpich module, or maybe
the default LD_LIBRARY_PATH has been overwritten?
https://groups.google.com/forum/#!msg/mpi4py/9q880LjKUDI/lspCV2yikLsJ
says that this file should be under /opt/cray/lib64/.

If the output of the command
which gpaw-python
refers to a system-wide installation path then
send the output of the following two commands to hopper system administrators asking for help:
ldd `which gpaw-python`
gpaw-python

Building on Cray is usually difficult, https://wiki.fysik.dtu.dk/gpaw/install/Cray/hermit.html

I guess if GPAW is installed system-wide the applications list at
https://www.nersc.gov/users/software/applications should be updated.

The list for asking questions about GPAW is gpaw-users not ase-developers, let's continue on it.

Best regards,

Marcin

________________________________
From: MAMUN, MD OSMAN [mamunm at email.sc.edu]
Sent: Monday, February 23, 2015 8:57 PM
To: ase-developers at listserv.fysik.dtu.dk
Subject: GPAW on hopper

Hello all,

I tried to install gpaw on hopper but I only could install the serial version. But later I found that gpaw module is available on hopper. So, I tried to use that module. For using GPAW I loaded ASE, libxc & gpaw modules but after running a script I found the following error message
gpaw-python: error while loading shared libraries: libmpich_gnu.so.gnu-46-1: cannot open shared object file: No such file or directory

I think it is because of libxc, I have to set ld_library path but I am not sure how to do that. One thing  I can do is to install libxc separately and added it to my path. But I don’t like this idea. I want to use the default libxc module. Any kind of help will be highly appreciated.

Thanks,
Mamun
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