[Wien] Fwd: Installation issue
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Apr 29 17:07:21 CEST 2019
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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> >
> > --
> >
> > 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
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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
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>
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
+43-1-5880115671
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