It looks as if your .machines file is OK, I assume that you added the
A*** in front for emailing, but Wien2k does not use a hosts file
itself. I guess that you are using a server at ibm in almaden.
Unfortunately very few people that I know of are running WIen2k on
ibm/aix machines which is going
Thanks to you both for the suggestions. The OS was recently updated beyond
those versions mentioned in the link (now 6100-08).
Adding the iostat statement to all the errclr.f files prevents the program
from stopping altogether although error messages sill appear in the output:
STOP LAPW0 END
Please have a look at the end of case.outputup_* which gives the real cpu
and wall times and post those. It may be that the times being reported are
misleading.
In addition, I do not understand why you are seeing an error and the script
is continuing - it should not. Maybe some of the tasks are
Dear W2K,
On an AIX 560 server with 16 processors, I have been running scf for NiO
supercell (2x2x2) in serial as well as MPI parallel (one kpoint). The
serial version runs fine. When running in parallel, the following error
appears:
STOP LAPW2 - FERMI; weighs written
errclr.f, line 64: 1525-014
I think these are semi-harmless, and you can add ,iostat=i to the
relevant lines. You may need to add the same to any write statements to
unit 99 in errclr.f.
However, your timing seems strange, 6.5 serial versus 9.5 parallel. Is this
CPU time, the WALL time may be more reliable.
STOP LAPW0 END
inilpw.f, line 233: 1525-142 The CLOSE statement on unit 200 cannot
be completed because an errno value of 2 (A file or directory in the
path name does not exist.) was received while closing the file. The
program will stop.
STOP LAPW1 END
If this is on operating system AIX
Hi,
I have Wien2K running on a cluster of linux boxes each with 32 cores
and connected by 10Gb ethernet. I have compiled Wien2K by the 3.174 version of
Wien2K (I learned the hard way that bugs in the newer versions of the Intel
compiler lead to crashes in Wien2K). I have also
Thank you very much for your suggestion. I actually managed to figure this out
by myself an hour or so ago. At the same time (usually not a good idea) I also
compiled the mkl interface for fftw2 rather than using the standalone version I
had compiled by myself earlier. Thus the RP library
Read the UG about mpi-parallelization.
It is not supposed to give you any performance for a TiC case. It is useful
ONLY for
larger cases.
Using 5 mpi processes is particular bad. One should divide the
matrices into 2x2, 4x4 or (for your 32 core machines into 4x8, but
not into 1x5, 1x7,
A guess: you are using the wrong version of blacs. You need a
-lmkl_blacs_intelmpi_XX
where XX is the one for your system. I have seen this give the same error.
Use http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/
For reference, with openmpi it is _openmpi_ instead of
Hi,
we would need more information to help you. For example .machines, number of
atoms, matrix size ...
regards
Robert
On Wednesday 30 September 2009 03:09:22 Duy Le wrote:
Dear Wien2kers,
I managed successfully k-parallel. I have now to deal with a very big system
that definitely needs
Thank you for your all inputs.
I am running test on a system of 21 atoms, with spin polarized calculation,
with 2 k-points, without inversion symmetry. Of course this test only with
small system. So there would be no problem with the matrix size. The
.machines file I have provided in my previous
Your comment sounds reasonable. However, our machines are pretty new and
they do have 4GB RAM/core. I can handle this job with one single core, so I
am not sure if you are correct about memory problem. I will check more
details about memory when I get the same problem again.
Anyway, it works now
Dear Wien2kers,
I managed successfully k-parallel. I have now to deal with a very big system
that definitely needs fully mpi wien2k. The compilation was successful.
I can run mpi with lapw0, lapw1, and lapw2. However, lapw2 can run without
problem with certain number of PROCESSORS PER MPI JOB (in
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