inizialization and databases

[claudio]

Dear Sam

may you put on the forum the file

config/setup

inside your yambo folder

thanks
Cla

[Daniele Varsano]

Dear Sam,
Yambo and libnecdf should be compiled with the same compiler,
please check that this is the case.

Cheers,

Daniele

[samazadi]

Dear Claudio and Daniele

Attached file is config/setup file.
To install libnetcdf I used "Synaptic Package Manager" of Ubuntu.
Thanks in advance.

Ciao
Sam

[myrta gruning]

Hallo Sam

It is just a guess, but maybe you can try to edit the setup by modyfing the line

lnetcdf = -L/usr/local/lib -lnetcdff -lnetcdf

(or lnetcdf = -L/usr/local/lib -lnetcdf -lnetcdff)

Good luck,
m

[samazadi]

Dear Myrta

Thanks for your guess, it fixed the problem of compiling but when I run "yambo" after "p2y -N":

yambo: cannot access CORE database (SAVE/*db1 and/or SAVE/*wf)

Cheers
Sam

[Daniele Varsano]

Dear Sam,
may be it is a stupid comment,
anyway, are you running yambo in the right directory?
which means, in the directory you are running yambo there is
the SAVE directory when you type ls.

Next, if there is the SAVE directory,
the contained files are named ns.db1 etc..? or s.db1?
I ask this in order to understand if it is a netcdf related problem

Cheers,

Daniele

[samazadi]

Dear Daniele

I appreciate any comment.
Yes. I do. I run yambo in the directory which there is SAVE directory.
In the SAVE directory there are two "ns.db1" and "ns.wf" binary files successfully created by "p2y -N":

************************************************************
<---> [01] P(W) 2 Y(ambo) Ver. 4.0
<---> DBs path set to .
<---> Index file set to data-file.xml
<---> Header/K-points/Energies...done
<---> Cell data...done
<---> Atomic data...done
<---> Symmetries...[SI no]......[-I no]...[TR yes]
<---> [WARNING]GGA not supported: switching to PZ. PW XC string is: SLA PW PBE PBE
<---> XC functional...Perdew & Zunger (xc)
<---> K-points mesh...done
<---> RL vectors...done
<---> IGK arrays...done
<---> Energies...done
<---> :: Electrons : 16.00000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 6.517587 5.644401 5.140017
<---> :: K-points : 32
<---> :: Bands : 40
<---> :: Spinor components : 1
<---> :: Spin polarizations : 1
<---> :: Spin orbit coupling : no
<---> :: Symmetries [spatial]: 1
<---> :: [T-rev]: yes
<---> :: Max WF components : 1496
<---> :: RL vectors (WF): 1998
<---> :: RL vectors (CHARGE): 1998
<---> :: XC potential : Perdew & Zunger (xc)
<---> :: Atomic species : 1
<---> :: Max atoms/species : 16
<---> == Writing DB1 ...done ==
<---> == DB2 (wavefunctions) ...done ==
**********************************************************

The point is when I don't use "-lnetcdff" flag in setup file ,
in the [Linking yambo] part of compiling yambo stops with errors which I posted at previous emails.
But when I use "-lnetcdff" flag as Myrta suggested there is no error in compiling but there is warning:

>>>[Linking yambo]<<<
make[1]: Entering directory `/home/sam/espresso-4.2.1/yambo-copy/driver'
/home/sam/espresso-4.2.1/yambo-copy/driver/driver.c: In function ‘main’:
/home/sam/espresso-4.2.1/yambo-copy/driver/driver.c:311: warning: ignoring return value of ‘system’, declared with attribute warn_unused_result

make[1]: Leaving directory `/home/sam/espresso-4.2.1/yambo-copy/driver'


Cheers
Sam

[andrea marini]

Dear Sam,

I fear we will continue walking around the problem without spotting it. Let's go step by step. The point is that, as far as I understand, you managed to link yambo with netcdf but, nevrtheless, yambo does not seem to be capable of reading the NETCDF databases. And this is quite strange. So, please, confirm me that you can actually compile the simple program (check it by hand, do not trust the config.log)

Code: Select all

 
program main
use netcdf
end

Then, if this is the case, add the option "--enable-msgs-comps=no" to the configure and run

Code: Select all

> make yambo >& COMPILE.txt

Then attach to your post the COMPILE.txt

Cheers

Andrea

[claudio]

Dear Sam

just another comment: yambo works perfectly without NetCDF,
if you do not need to transfer yambo databases between different machines you do not need NetCDF

cla

[samazadi]

Dear Claudio

I tried to use yambo without NetCDF. I did:

./configure --with-iotk=/home/sam/espresso-4.2.1/iotk --with-p2y=4.0 --disable-netcdf-LFS
make all

it compiled successfully, but there is same problem in running yambo (after " p2y -N "):

yambo: cannot access CORE database (SAVE/*db1 and/or SAVE/*wf)

Would you please tell me how can I compile without NetCDF ?
Thanks in advance.

Cheers
Sam