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in the UG it is not possible, still I want to check the -so
contribution in the total energy.
Can we do it?
Thanks
Regards
Suddhasattwa
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Search the UG for all places where the string 'afm' appears, and read
those sections carefully (not at least Sec. 4.5.4). You might have a
look at the FAQ as well (http://www.wien2k.at/reg_user/faq/afm.html).
Then reconsider whether what you did was right.
For your other question, ponder what
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For GPFS (and many NFS) '-assu buff' is needed and in fact I persuaded
the people here to make this default using the environmental parameter
which many other clusters do. Is this GPFS from IBM? If so, there is
in fact a bug in it which Wien2k triggers by writing to the same
file from different
I am going to post my solution to similar issues, as maybe it will help others.
In parallel_options on a big cluster that uses GPFS I have:
setenv USE_REMOTE 1
setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1
setenv WIEN_MPIRUN mpirun -x LD_LIBRARY_PATH -x PATH -np _NP_
-machinefile _HOSTS_ _EXEC_
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