Abinit on Fortran Intel Composer XE 2013 with MKL  [SOLVED]

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bjornar
Posts: 12
Joined: Tue Mar 12, 2013 2:00 pm

Abinit on Fortran Intel Composer XE 2013 with MKL

Post by bjornar » Thu Mar 14, 2013 8:33 am

Hi,

I have tried to install different versions of Abinit, presently the 6.2.3 version, but I always get into some trouble when doing the PAW1 tutorial.
Solving the problem using the 6c.pspnc psp works well, but not for 6c.lda.atompaw, for at the end of the log file get the following error message:
{
psp7in: ERROR -
This version of PAW psp file ( 4) is not compatible with
current version of Abinit.

leave_new : decision taken to exit ...
}
Also at line 20 of the same log file it says that the version of Abinit is 5.3.4, which I find really strange as it is the 6.2.3 that I have downloaded.
I do believe the fault lies with my installation, but I can not find out what I did wrong, so here is what I did after the unpacking of the abinit-6.2.3.tar.gz file (from inside the abinit-6.2.3 directory):
{
./configure
make
sudo apt-get install abinit
}
I suspect the mistake is in one or more of the commands above, but I do not know enough to figuring it out. However it does look like the wrong version of Abinit is installed when giving the last command, and the following is what turns up in the command window:
{
~/abinit-6.2.3$ sudo apt-get install abinit
Reading package lists... Done
Building dependency tree
Reading state information... Done
The following NEW packages will be installed:
abinit
0 upgraded, 1 newly installed, 0 to remove and 396 not upgraded.
Need to get 0B/5,451kB of archives.
After this operation, 13.8MB of additional disk space will be used.
Selecting previously deselected package abinit.
(Reading database ... 319100 files and directories currently installed.)
Unpacking abinit (from .../abinit_5.3.4.dfsg-3build1_amd64.deb) ...
Processing triggers for man-db ...
Setting up abinit (5.3.4.dfsg-3build1) ...
}
As can be seen I do have the 6.2.3 version, but the system decides for some reason I do not know to set up the 5.3.4 version.

Bjørnar

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pouillon
Posts: 651
Joined: Wed Aug 19, 2009 10:08 am
Location: Spain
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Re: Abinit on Fortran Intel Composer XE 2013 with MKL  [SOLVED]

Post by pouillon » Fri Mar 15, 2013 1:09 pm

The command:

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sudo apt-get install abinit
installs Abinit from your Linux distributor's repository, which contains a very old version of Abinit.

In order to use your freshly compiled version, you have to type the following instead:

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make install
or

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sudo make install


I also suggest you to remove the outdated package, in order to avoid any possible conflict:

Code: Select all

sudo apt-get remove abinit
Yann Pouillon
Simune Atomistics
Donostia-San Sebastián, Spain

bjornar
Posts: 12
Joined: Tue Mar 12, 2013 2:00 pm

Re: Abinit on Fortran Intel Composer XE 2013 with MKL

Post by bjornar » Mon Mar 18, 2013 8:07 am

Thanks Sir,

Everything seam to be in order now.

Kind regards
Bjørnar Karlsen

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