Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.
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lahaye
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#1
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by lahaye » Tue Apr 25, 2006 3:18 am
Hello,
In
VASP the GUIDE there is this information:
If the LAPACK is not well optimised, the call to ZTRMM should be avoided,
and replace by ZGEMM. This done by specifying NOZTRMM in the makefile.
I want to use the MPI version of VASP on a Linux/Intel Xeon cluster
(8 CPUs) with LaPack from Intel's Math Kernel Libary (MKL), e.g. in
the Makefile I have:
Code: Select all
LAPACK= -L/opt/intel/mkl/8.0.2/lib/32 -lmkl_lapack64 -lmkl
Is the MKL library "well optimised", or not? Should I use ZTRMM, or not?
Thank you,
R.
Last edited by
lahaye on Tue Apr 25, 2006 3:18 am, edited 1 time in total.
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admin
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#2
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by admin » Tue Apr 25, 2006 1:03 pm
in general it is. make a small benchmark test if you are not sure about your installation.
Last edited by
admin on Tue Apr 25, 2006 1:03 pm, edited 1 time in total.