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Gesendet: Freitag, 9. Januar 2015 07:02
An: Wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Error in compiling mpi-parallel version
Dear all,
Recently, I am trying to do a calculation with a supercell of about 100 atoms.
Previously I have tried to do it with k-point parallelizatoin but it failed due
First, the latest WIEN2k version (14.2) removed some bugs in 14.1 [
http://www.wien2k.at/reg_user/updates/ ]; so it is quite recommended to
not use 14.1.
Second, the error you are getting might be because the fftw3-mpi.f03 in
SRC_lapw0 is probably still for version 3.3.2 of fftw3. There are
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo
[gs...@crimson.ua.edu]
Gesendet: Freitag, 9. Januar 2015 09:16
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Error in compiling mpi-parallel version
Dear all,
Recently, I am trying to do a calculation with a supercell of about 100
atoms. Previously I have tried to do it with k-point parallelizatoin but it
failed due to insufficient virtual memory. So instead I am moving to the
mpi parallelization.
I tried to compile the lapw0 program first
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