[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
>> >      >      >
>> >      >      >
>> >      >      > _______________________________________________
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>> >      >     <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:
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>> >
>> 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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