Hello,
I am trying to install the current version 12.1 on Ubuntu 12.04 (64-bit). I
met some problem related to mpi, can someone please give me some
hint?Thanks in advance.
The situation is like this, on a freshly installed Ubuntu 12.04 64bit, I
installed current version Intel Fortran Composer XE
I am installing MPICH2 manually now, it appears another error. I did
lzhang200 at lzhang200:~/mpich2-1.5$ which ifort
/opt/intel/composer_xe_2013.2.146/bin/intel64/ifort
lzhang200 at lzhang200:~/mpich2-1.5$
lzhang200 at lzhang200:~/mpich2-1.5$ export FC=ifort
lzhang200 at lzhang200:~/mpich2-1.5$
I keep saying this all the time:
The mpi-parallel version needs special hardware !
It is not of much use on a single quadcore-cpu.
A cluster needs a fast network like infiniband.
Only then the installation of the mpi-version make sense.
We have a k-point parallel version, which does not need
That's true I agree. If the k-point parallel version does not need mpi,
then it's OpenMP I suppose (please correct me if it's not). But I really
don't want to run OpenMP because it will mess my other applications up.
I am building it on a small server of 2 Opteron 12-core cpus. It's just a
As Peter said, the simplest approach is just k-point parallel which
does not need OpenMP. The rate limiting steps are lapack calls which
the Intel mkl is good for.
Whether mpi is good for a small cluster such as you have in not so
clear. Peter has benchmarked the mpi version and his conclusion is
Thank you for the information.
I think I had wrong idea about k-point parallel. If it doesn't use OpenMP
then it's perfectly fine for me. I'll drop the idea of finegrained parallel
in this installation.
Just want to confirm, for using k-point parallel only, MPICH2 is still
required, is that
No, wrong. Neither OpenMP nor mpi (any flavor, MPICH, MPICH2, MVAPICH...)
are needed.
On Fri, Feb 22, 2013 at 1:28 PM, Long Zhang lzhang6789 at gmail.com wrote:
Thank you for the information.
I think I had wrong idea about k-point parallel. If it doesn't use OpenMP
then it's perfectly fine
No. Please read the UG about parallelization. k-point parallelization is
done via scripts.
Am 22.02.2013 20:28, schrieb Long Zhang:
Thank you for the information.
I think I had wrong idea about k-point parallel. If it doesn't use
OpenMP then it's perfectly fine for me. I'll drop the idea of
I am sorry I am quite a novice about k-point parallel in wien2k, it seems I
still have wrong idea.
If neither OpenMP nor any MPI is needed, then how the parallelization is
realized?
The manual (sec. 5.5.1 k-Point Parallelization) says Parallelization is
achieved on the k-point level by
Thank you. I found related contents in sec 5.5.5. I understand it now.
On Fri, Feb 22, 2013 at 3:05 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:
No. Please read the UG about parallelization. k-point parallelization is
done via scripts.
Am 22.02.2013 20:28, schrieb Long Zhang:
MPICH2 via Ubuntu Software Center is probably compiled with gfortran
The following command in a terminal might tell you what compiler was
usedto make MPICH2:
mpif90 -v
Most likely you should get a source package from:
http://www.mpich.org/downloads/
Then, compile it with ifort (./configure,
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