Hello everyone We are trying to calculate electronic properties of super
cell structures for a specific doping percentages. Where the unit cell is
from zinc blend space group with four atoms each anion and cation total 8
atoms for and a doping concentration of 6.25%. We have tried with two
uwien.ac.at/msg15985.html
>
> On 9/29/2019 6:11 AM, Laurence Marks wrote:
>
> What does
>
> ssh vlsi1 which lapw1c
> give, what does "cat *.error" give in the case directory?
> _
> Professor Laurence Marks
> "Research is to see what everybody e
t; username@computername:~$ ssh vlsi
> ...
> username@computername:~$ echo $WIENROOT
> /servernode1
> username@computername:~$ exit
>
> [1]
> https://askubuntu.com/questions/462968/take-changes-in-file-sshd-config-file-without-server-reboot
> On 9/28/2019 11:22 AM,
Sir I have tried with " SetEnv * " Still nothing is coming with echo
commad and user name by mistake I posted wrong Otherwise no issue with
user name and I have set the parallel options file taksset "no" and remote
options are 1 1 in server and client machines.
On Sat, 28 Sep 2019 11:36 Gavin
t;
> ssh_config and sshd_config.
>
> Edit these files and add lines:
> SendEnv * # in ssh_config
> AcceptEnv *# in sshd_config
>
>
>
> On 9/27/19 11:20 AM, Indranil mal wrote:
> > Respected Sir, As per Your suggestion I have done the single process
> > with one
and run one
> iteration without parallelization: run -i 1
>
> then login to ssh vsli2 (passwordless), cd into "Parallel" and do
> another non-parallel cycle. Does it work ?
> ---
>
>
> On 9/26/19 11:48 AM, Indranil mal wrote:
> > Dear developers and
Dear developers and users
I have 5 individual Linux (Ubuntu)
pc with intel i7 octa core processors and 16GB RAM in each connected via a
1GBps LAN. password less ssh working properly. I have installed WIEN2K 19
in the one machine (M1 server) in the directory
The solution is given by the author of IRELAST ( Morteza Jamal ) "Please
move (not copy) initIR_lapw from SRC_IRelast/script-elastic to WIEN2k
directory and then run it again."
Now it is working fine.
On Sat, Jul 6, 2019 at 4:09 AM Indranil mal wrote:
> Dear
Dear sir and users,
I am trying to calculate the pressure dependent
elastic constant by following the instruction given in the user guide using
IRELAST in my pc with WIEN2K 18 version.
Unfortunately I am getting the following error while calling the
./CUBIC.job after setting
Dear users and respected sir,
I am trying to calculate band structure of TiC basic
unit cell system using mbj potential with a pc with serial compilation.
However, every time the SCF iteration stops at 40 cycle then I am compiling
"run_lapw-NI -i120" still in the next
ing-up-ssh-for-jenkins-to-use-at-runtime
> [2]
> https://askubuntu.com/questions/45679/ssh-connection-problem-with-host-key-verification-failed-error
> [3]
> https://www.tecmint.com/ssh-passwordless-login-using-ssh-keygen-in-5-easy-steps/
> [4] https://www.ssh.com/ssh/copy-id
>
> On 5/29
il-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13360.html
> [2] https://www.open-mpi.org/faq/?category=mpi-apps#general-build
> [3]
> https://software.intel.com/en-us/mpi-developer-guide-linux-compilers-support
> [4]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/m
:
> Look inside those compile.msg files as they likely contain messages
> showing why they failed to compile.
> On 5/28/2019 11:46 AM, Indranil mal wrote:
>
> Thank you for kind response
> After following all the instructions given by you I have installed WIEN2k
> with Intel par
SRC_nlvdw/compile.msg:make[1]: *** [nlvdw_mpi] Error 1
On Tue, May 28, 2019 at 11:14 PM Indranil mal
wrote:
> Thank you for kind response
> After following all the instructions given by you I have installed WIEN2k
> with Intel parallel compiler. After compiling I got
>
> Compile time
for gfortran
> and non-mpi. The FFTW can be downloaded [
> http://www.fftw.org/download.html ] and ifort compiled with --enable-mpi
> [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16746.html
> ].
>
>
> On 5/25/2019 2:55 AM, Indranil mal wrote:
>
> ...
/include
LIBXC-LIBS: -L/opt/etsf/lib/ -lxcf03 -lxc
On Sat, May 25, 2019 at 2:25 PM Indranil mal wrote:
> After setting the compiler ifort and icc and setting the parallel config
> as follows
> Current settings:
>
> Parallel compiler
g is to use the "Recommended options" by siteconfig for
> >> linuxgfortran, which is seen in the post [1], before you start
> >> customizing it with your own flags. For example, gfortan has
> >> -fbacktrace [2] instead of the -trackback that ifort
e test_case.
> Also try:
> $ OMP_NUM_THREADS=2 x lapw1
> $ OMP_NUM_THREADS=4 x lapw1
>
> And after each run show total timings as well as
> $ grep "TIME HAMILT" test_case.output1
> Hopefully, you are already linking the multithreaded Openblas (but
> dunno what is the
respected sir/ Users,
I am using a PC with intel i7 8th gen (with 12 cores)
32GB RAM and 2TB HDD with UBUNTU 18.04 LTS. I have installed
OpenBLAS-0.2.20 and using GNU FORTRAN and c compiler. I am trying to run a
system with 100 atoms only two cores are using the rest of them
20, 2019 at 1:01 AM wrote:
> If I execute init_lapw using Super_Cell_Replaced_By_One_Atom.struct
> then there is no problem. Copy the struct file in a new directory
> and do init_lapw.
>
>
> On Sunday 2019-05-19 19:11, Indranil mal wrote:
>
> >Date: Sun, 19 May 2019 19:1
Dear sir/ Users
After making a 223 super cell for a (216 F43m) space
group I'm trying to replace one host atom (anion or cation) with a smaller
size atom then in Xcrysden the smaller atom not showing bond to any atoms.
Along with this the structure file changes by xnn if I
c__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
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
wrote:
> Did you do the killing and restart of w2web ???
>
> Am 29.04.2019 um 14:24 schrieb Indranil mal:
> > By using t
u 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:
>
>
apw0.
>
> 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
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
s.a libblas.so libblas.so.3 liblapack.a liblapack.so
> liblapack.so.3
>
> O Compiler options:-ffree-form -O2 -ffree-line-length-none
> L Linker Flags:$(FOPT)
> P Preprocessor flags '-DParallel'
> R R_LIBS (LAPACK+BLAS):-llapack -lblas -lpthr
Any specific directory I have to install it or any?
Thanking you
Indranil
On Sat, Sep 1, 2018 at 11:28 PM Indranil mal wrote:
> I have *scalapack-2.0.2 *will it be all right to install or I have to
> follow use BLAS
>
> On Sat, Sep 1, 2018 at 5:39 PM Gavin Abo wrote:
>
>
t; ...
> ubuntu@ubuntu:~$ tar zxvf v0.2.20.tar.gz
> ...
> ubuntu@ubuntu:~$ cd OpenBLAS-0.2.20/
> ubuntu@ubuntu:~/OpenBLAS-0.2.20$ make FC=gfortran
>
> On 9/1/2018 11:23 AM, Indranil mal wrote:
> > Thank you for your reply. As I am new in LINUX operating system I
> > cou
X LIBX options:-DLIBXC -I/opt/etsf/include
LIBXC-LIBS: -L/opt/etsf/lib/ -lxcf03 -lxc
Using the above Configuration I got the attached compile time errors
Thanking you
Indranil
+91 9038059734
On Sat, Sep 1, 2018 at 10:53 PM Indranil mal wrote:
> Thank
lled in the directory /opt/etsf (I usually install it in the home
> directory as seen in [1]).
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html
>
>
> On 9/1/2018 9:45 AM, Indranil mal wrote:
> > I have used LG while configuring t
t.org/programs/libxc/download/ ]
> - Instead of the 17.1 patches, the 18.2 patches can be used [
> https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2 ]
>
> Add LD_LIBRARY_PATH to libopenblasp.so.0 for your Linux environment [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.
to .cshrc) [
> https://software.intel.com/en-us/articles/setting-up-the-build-environment-for-using-intel-c-or-fortran-compilers
> ]?
>
> On 8/28/2018 1:55 PM, Indranil mal wrote:
>
> I have installed fftw in the directory, where I have installed the WIEN2k.
> after ./siteconfig_lap
I have installed fftw in the directory, where I have installed the WIEN2k.
after ./siteconfig_lapw I have made the compiler and all options as
mentioned in the recomended one but when I have tried the compile I got
error and warnings. In the compile.msg file it was written that "
*rm -f
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