[Wien] Fwd: Installation issue
Gavin Abo
gsabo at crimson.ua.edu
Tue Apr 30 09:03:30 CEST 2019
In your .bashrc, check if you have:
XCRYSDEN_TOPDIR=/usr/share/xcrysden
XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden
export XCRYSDEN_TOPDIR XCRYSDEN_LIB_BINDIR
If not, you might try that. Make sure you kill and restart w2web after
making the change to .bashrc.
If that doesn't work, it may be easier to uninstall xcrysden with your
package manager (e.g. sudo apt remove xcrysden) and install the xcrysden
semishared binary package [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17895.html
].
However, you have to compile from source (xcrysden-1.5.60.tar.gz) [
http://www.xcrysden.org/Download.html ,
http://www.xcrysden.org/doc/install.html#__toc__6 ] if you want to patch it:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18004.html
On 4/29/2019 11:11 PM, Indranil mal wrote:
> yes sir. still the problem is there. No issue sir I can manually see
> the structures.
>
>
> Thanking you
> Indranil
>
> On Mon, Apr 29, 2019 at 8:37 PM Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>>
> wrote:
>
> Did you do the killing and restart of w2web ???
>
> Am 29.04.2019 um 14:24 schrieb Indranil mal:
> > By using the command line "xcrysden --wien_struct case.struct" I
> can see
> > the structures and the view structure button is also showing in
> w2web.
> > But When click on the view structure button "Requires X-Windows
> system
> > ... " message is coming.
> >
> > Thanking you
> >
> > Indranil
> >
> > On Fri, Apr 26, 2019 at 11:02 AM Peter Blaha
> > <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>
> <mailto:pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>>> wrote:
> >
> > change into a directory where you have a case.struct file.
> > Can you open it using:
> >
> > xcrysden --wien_struct case.struct
> >
> > If yes, then xcrysden is properly installed. If you do not
> see the
> > view
> > structure button in w2web, you have to kill w2web and
> restart it again:
> >
> > ps -ef|grep w2web # this gives you the "PID" of w2web, a
> number on
> > the left side
> > kill PID #
> >
> > and repeat the ps command until you do not find w2web
> anymore. Then
> > start w2web again by typing:
> >
> > w2web
> >
> > Regards
> >
> > Am 26.04.2019 um 06:00 schrieb Indranil mal:
> > > I have followed your suggestion and it is working except the
> > xcrysden is
> > > not linked, can not view structures.
> > >
> > > dps at dps-lab:~$ whereis xcrysden
> > > xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden
> /usr/share/xcrysden
> > > /home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz
> > >
> > > XCRYSDEN_TOPDIR=/usr/share/xcrysden
> > > XCRYSDEN_SCRATCH=/home/dps/xcrys_tmp
> > >
> > > unable to edit the top directory. However I have installed
> > xcrysden from
> > > UBUNTU software library.
> > >
> > >
> > > Thanking you
> > >
> > > Indranil
> > >
> > >
> > > On Tue, Apr 23, 2019 at 6:41 PM Peter Blaha
> > > <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>
> > <mailto:pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>>
> > <mailto:pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>
> > <mailto:pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>>>> wrote:
> > >
> > > I suggest that you first do only the sequential
> installation.
> > >
> > > For this (and for your hardware) you don't need mpi,
> > scalapack or elpa.
> > >
> > > Change into SRC_lapw0 and inspect the compile.msg file in
> > more detail.
> > > You may see more informative messages then what you
> posted.
> > >
> > > You can also recompile again simply by typing "make" in
> > SRC_lapw0.
> > >
> > > PS: If this was the only error in siteconfig after
> > compilation of all
> > > programs, it might be your libxc installation. (remove
> > -DLIBXC, and the
> > > corresponding includes and libraries in the Makefile of
> > SRC_lapw0.
> > >
> > > On 4/23/19 10:00 AM, Indranil mal wrote:
> > > > I am using a PC with intel i7 32GB RAM and 2TB HDD
> with
> > UBUNTU 18.04
> > > > LTS. I have installed OpenBLAS-0.2.20 and using GNU
> > FORTRAN and c
> > > > compiler and my settings for compiler/Linker ,
> Libraries
> > are as
> > > followed
> > > >
> > > > Current settings:
> > > > O Compiler options: -ffree-form -O2
> > > -ffree-line-length-none
> > > > L Linker Flags: $(FOPT)
> > > > P Preprocessor flags '-DParallel'
> > > > R R_LIBS (LAPACK+BLAS): -llapack -lblas -lpthread
> > > > X LIBX options: -DLIBXC -I/opt/etsf/include
> > > > LIBXC-LIBS: -L/opt/etsf/lib/ -lxcf03 -lxc
> > > >
> > > > I have installed FFTW3 and mpi but could not
> install ELPA
> > getting
> > > the
> > > > error " No usable BLACS found. If installed in a
> > non-standard place,
> > > > please specify suitable LDFLAGS and FCFLAGS as
> arguments to
> > > configure".
> > > > And that is why I did not configure the parallel
> computing.
> > > >
> > > > When I am trying to compile the getting the following
> > error and
> > > attached
> > > > the compile.msg file. Please help me to install
> WIEN2K in
> > my system.
> > > >
> > > > done.
> > > >
> > > > Compile time errors (if any) were:
> > > > SRC_lapw0/compile.msg:collect2: error: ld returned
> 1 exit
> > status
> > > > SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
> > > > SRC_lapw0/compile.msg:make: *** [seq] Error 2
> > > >
> > > > Thanking you
> > > >
> > > > Indranil
> > > >
> > > >
> > > > _______________________________________________
> > > > Wien mailing list
> > > > Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> > <mailto:Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>>
> > > <mailto:Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> > <mailto:Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>>>
> > > >
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > > SEARCH the MAILING-LIST at:
> > >
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > > >
> > >
> > > --
> > >
> > > P.Blaha
> > >
> >
> --------------------------------------------------------------------------
> > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,
> A-1060
> > Vienna
> > > Phone: +43-1-58801-165300 FAX:
> +43-1-58801-165982
> > > Email: blaha at theochem.tuwien.ac.at
> <mailto:blaha at theochem.tuwien.ac.at>
> > <mailto:blaha at theochem.tuwien.ac.at
> <mailto:blaha at theochem.tuwien.ac.at>>
> > > <mailto:blaha at theochem.tuwien.ac.at
> <mailto:blaha at theochem.tuwien.ac.at>
> > <mailto:blaha at theochem.tuwien.ac.at
> <mailto:blaha at theochem.tuwien.ac.at>>> WIEN2k: http://www.wien2k.at
> > > WWW: http://www.imc.tuwien.ac.at/TC_Blaha
> > >
> >
> --------------------------------------------------------------------------
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> > <mailto:Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>>>
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> > >
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> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> > <mailto:Wien at zeus.theochem.tuwien.ac.at
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> > >
> >
> > --
> >
> --------------------------------------------------------------------------
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
> Vienna
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> > Email: blaha at theochem.tuwien.ac.at
> <mailto:blaha at theochem.tuwien.ac.at>
> > <mailto:blaha at theochem.tuwien.ac.at
> <mailto:blaha at theochem.tuwien.ac.at>> WIEN2k: http://www.wien2k.at
> > WWW:
> >
> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
> >
> >
> > _______________________________________________
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> >
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> >
> >
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> >
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
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