[Wien] Fwd: Installation issue
Indranil mal
indranil.mal at gmail.com
Wed May 1 06:21:44 CEST 2019
Thank you sir. The problem was with XCRYSDEN_TOPDIR. Now solved.
Thanking you
Indranil
On Tue, Apr 30, 2019 at 12:33 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:
> 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>
> 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>>
>> 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>>> 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
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>> > <mailto:Wien at zeus.theochem.tuwien.ac.at>
>> > > <mailto:Wien at zeus.theochem.tuwien.ac.at
>> > <mailto:Wien at zeus.theochem.tuwien.ac.at>>
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>> 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>> WIEN2k:
>> http://www.wien2k.at
>> > > WWW: http://www.imc.tuwien.ac.at/TC_Blaha
>> > >
>> >
>> --------------------------------------------------------------------------
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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> WIEN2k:
>> http://www.wien2k.at
>> > WWW:
>> >
>> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
>> >
>> >
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>>
>> --
>> Peter Blaha
>> Inst.Materials Chemistry
>> TU Vienna
>> Getreidemarkt 9
>> A-1060 Vienna
>> Austria
>> +43-1-5880115671
>>
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