an error during initialization

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

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zaabar foudil
Posts: 19
Joined: Sun Dec 03, 2017 10:24 am
Location: Algeria

an error during initialization

Post by zaabar foudil » Tue Nov 20, 2018 6:30 pm

dear all
after typing the following commands in the "prefix.save" folder,
> ~ /../ bin / P2Y
../bin/yambo -D
../bin/yambo -i -V RL
../bin/yambo
I encountered an error during initialization, you find it in the attached file

zaabar foudil
university of bejaia
algeria
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Daniele Varsano
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Re: an error during initialization

Post by Daniele Varsano » Tue Nov 20, 2018 6:35 pm

Dear Zaabar,
in order to spot the problem we need to reproduce your error.
Can you post your QE input files?

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

zaabar foudil
Posts: 19
Joined: Sun Dec 03, 2017 10:24 am
Location: Algeria

Re: an error during initialization

Post by zaabar foudil » Tue Nov 20, 2018 8:02 pm

Dear Daniele Varsano
thank you for your quick answer,
you will find in the attached file the input and output files

best regards
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Daniele Varsano
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Re: an error during initialization

Post by Daniele Varsano » Wed Nov 21, 2018 8:41 am

DearZabaar,
We will try to reproduce your error,
I assume you are using the last release of the code.

Best,

Daniele

PS: you can sign your post once for all by filling the signature field in your user profile.
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

zaabar foudil
Posts: 19
Joined: Sun Dec 03, 2017 10:24 am
Location: Algeria

Re: an error during initialization

Post by zaabar foudil » Wed Nov 21, 2018 11:52 am

Dear Daniele Varsano
thanks for you help,I found the same error with the following three versions:
yambo-4.1.2
yambo-4.1.3
yambo-4.1.5
I configured them using the following command line: ./configure FC = ifort PFC = mpif90 --enable-open-mp --with-iotk-libdir = / local / funsilab / karim / espresso-5.2.0 / iotk / src --with-iotk-includedir = / local / funsilab / karim /espresso-5.2.0 / iotk / src

best regards
foudil zaabar
university of bejaia
algeria

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Daniele Varsano
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Re: an error during initialization

Post by Daniele Varsano » Wed Nov 21, 2018 12:02 pm

Dear Foudil,
I have just made a try with your input file using the last yambo version ( GPL Version 4.3.0 Revision 129.) and I could not find any problem in doing the setup.
I strongly suggest you to update to a new release of the code also because older version as such you are using are not supported anymore.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

zaabar foudil
Posts: 19
Joined: Sun Dec 03, 2017 10:24 am
Location: Algeria

Re: an error during initialization

Post by zaabar foudil » Wed Nov 28, 2018 5:25 pm

Dear Daniele Varsano

I performed the previous calculations (date.save) on my computer, they work well, during the installation of yambo code within our cluster, using the following command line:
./configure FC = ifort PFC = mpif90 --enable-open-mp --with-iotk-libdir = / local / funsilab / karim / qe-6.3 / iotk / src --with-iotk-includedir = / local / funsilab /karim/qe-6.3/iotk/src --enable-netcdf-LFS

I encountered the following problem:
usr / local / intel / composer_xe_2011_sp1.9.293 / compiler / lib / intel64 / libimf.so: warning: warning: firewall is not implemented and will always fail

after a search in intel forum, I concluded that I must link between the two math libraries of the intel "libimf " and that of the system "libm".
my question is how to link between them!

best regards
zaabar foudil
university of bejaia
algeria

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Daniele Varsano
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Re: an error during initialization

Post by Daniele Varsano » Thu Nov 29, 2018 9:33 am

Dear zaabar,
unfortunately, I cannot help you much with that, this is a problem of the configuration of your compilers and not of yambo.
Anyway, this is a warning, does it prevent your compilation?
Maybe you can have a look at this thread:
https://software.intel.com/en-us/forums ... pic/267925

They suggest adding the flag -i_dynamic (you can try FCFLAGS=-i_dynamic) or you can try linking mkl libraries:

MKL_PATH="$path/mkl/lib/intel64"
--with-blas-libs="-L$MKL_PATH -lmkl_core -lmkl_intel_lp64 -lmkl_sequential" \
--with-lapack-libs="-L$MKL_PATH -lmkl_core -lmkl_intel_lp64 -lmkl_sequential" \

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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