Most common problem is use of the wrong version of blacs -- which the Intel
link advisor will provide information about.
I have very, very rarely seen anything beyond a wrong version of blacs.
On Sun, Jan 10, 2016 at 6:27 PM, Gavin Abo wrote:
> From the backtrace, it does look like it crashed i
From the backtrace, it does look like it crashed in libmpi.so.1, which
I believe is an Open MPI library. I don't know if it will solve the
problem or not, but I would try a different Open MPI version or
recompile Open MPI (while tweaking the configuration options [
https://software.intel.com/e
(I accidentally replied with a wrong title. To ensure consistency, I send this
post again. Maybe the mail list manager can delete the wrong post for me^)
Hi, Peter:
Thank you very much for your reply. By following your suggestion, I unified the
version of all the library to be compiled or cons
a) Clearly, for a nanowire simulation the mpi-parallelization is best.
Unfortunately, on some clusters mpi is not set-up properly, or users do
not use the proper mkl-libraries for hthe particular mpi. Please use the
Intel link-library advisor, as was mentioned in previous posts.
The mkl-scalapac
Hi, Marks and Peter:
Thank you for your suggestions. About your reply, I have several follow-up
questions. Actually, I’m using a intermediate cluster in my university, which
has 16 cores and 64 GB memory on standard nodes. The calculation I’m doing is
k-point but not MPI parallelized. From the
I do not know many compounds, for which an RMT=1.2 bohr for H makes any
sense (maybe LiH). Use setrmt and follow the suggestion. Usually, H
spheres of CH or OH bonds should be less than 0.6 bohr. Experimental
H-position are often very unreliable.
How many k-points ? Often 1 k-point is enough f
A RKMAX (the RKM value in case.scf) of 2.05 is too small for a minimum RMT
of 1.2, the results of the calculation will be very poor. I estimate that
you need a value of at least 5, which will mean a much larger matrix size
and a longer calculation.
You need to use a more powerful computer or (bett
Hi, all:
I have some confusions on the Rkm in calculations with 50+ atoms. In my wien2k,
the NATMAX and NUME are set to 15000 and 1700. With the highest NE and NAT, the
Rkmax can only be as large as 2.05, which is much lower than the suggested
value in FAQ page of WIEN2K (the smallest atom in m
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