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
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