Re: [Wien] WIEN2k-3233
Please look into the documentation (web) of module and how to load modules. However, from what you listed as available modules, I can see only rather old ifort compilers and no fftw. You can install OneApi (ifort+mkl from Intel) and fftw yourself also as a user. (This is free software, for fftw also see the UG installation tips). Am 30.11.2023 um 14:27 schrieb Safae Benyoussef: Hello, Thank you for your response. The managers of the center, gave us the hand to install the code only in our account, but I have a problem with the libraries the wien2k code requires: ifort, libxc, fftw3. these libraries exist when I type module avail: module avail - /trinity/shared/modules/groups/ - userspace/custom userspace/tr17.10 - /home/.pgi/modulefiles/ - openmpi/2.1.2/2018 pgi/2018 PrgEnv-pgi/18.4(default) pgi/18.4(default) pgi-llvm - /trinity/shared/modules/tr17.10/x86_64/compiler - cuda/7.5 gcc/7.2.0 intel-suite python3/3.6.3 cuda/8.0 intel-compiler/32/2018.0.128 oracle-jdk/1.8.0_171 cuda/9.1 intel-compiler/64/2018.0.128 python2/2.7.14 - /trinity/shared/modules/tr17.10/x86_64/mpi - intel-mpi/64/2018.0.128 mvapich2/gcc72/ofed/2.2 mvapich2/icc18/psm2/2.2 openmpi/icc18/ofed/3.0.0 mpich/gcc72/psm2/3.2.1 mvapich2/gcc72/psm2/2.2 openmpi/gcc72/ofed/3.0.0 openmpi/icc18/psm2/3.0.0 mpich/icc18/psm2/3.2.1 mvapich2/icc18/ofed/2.2 openmpi/gcc72/psm2/3.0.0 - /trinity/shared/modules/tr17.10/x86_64/libraries - blas/3.7.1 fftw3/icc18/3.3.6-pl2 intel-tbb/32/2018.0.128 blas/gcc72/3.7.1 fftw3/icc18/impi/3.3.6-pl2 intel-tbb/64/2018.0.128 blas/icc18/3.7.1 fftw3/icc18/mvapich2/3.3.6-pl2 lapack/3.7.1 boost/gcc72/1.65.1 fftw3/icc18/openmpi/3.3.6-pl2 lapack/gcc72/3.7.1 boost/gcc72/mvapich2/1.65.1 hdf5/gcc72/1.10.1 lapack/icc18/3.7.1 but how can I call them and declare the paths for the compilation (which command) If there is any way to copy the path in bachrc file ? if you do me a favor and send me a link or a method to solve this problem, I will be grateful. Cordially, Safae Benyoussef Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef mailto:safaebenyous...@gmail.com>> a écrit : Hello, I would like to inform you that I am trying to install the code in my account on a supercomputer. I would greatly appreciate your guidance. Thank you in advance for your assistance. Cordially, Safae Benyoussef Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef mailto:safaebenyous...@gmail.com>> a écrit : Hello, I am writing to seek your assistance in the installation of the code. Could you tell me how to install the code in the user account and call the libraries: ifort, fftw... I would greatly appreciate your guidance. Thank you in advance for your assistance. Cordially, Safae Benyoussef ___ Wien mailing list Wien@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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@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
Re: [Wien] WIEN2k-3233
Hello, Thank you for your response. The managers of the center, gave us the hand to install the code only in our account, but I have a problem with the libraries the wien2k code requires: ifort, libxc, fftw3. these libraries exist when I type module avail: module avail - /trinity/shared/modules/groups/ - userspace/custom userspace/tr17.10 - /home/.pgi/modulefiles/ - openmpi/2.1.2/2018 pgi/2018 PrgEnv-pgi/18.4(default) pgi/18.4(default) pgi-llvm - /trinity/shared/modules/tr17.10/x86_64/compiler - cuda/7.5 gcc/7.2.0 intel-suite python3/3.6.3 cuda/8.0 intel-compiler/32/2018.0.128 oracle-jdk/1.8.0_171 cuda/9.1 intel-compiler/64/2018.0.128 python2/2.7.14 - /trinity/shared/modules/tr17.10/x86_64/mpi - intel-mpi/64/2018.0.128 mvapich2/gcc72/ofed/2.2 mvapich2/icc18/psm2/2.2 openmpi/icc18/ofed/3.0.0 mpich/gcc72/psm2/3.2.1 mvapich2/gcc72/psm2/2.2 openmpi/gcc72/ofed/3.0.0 openmpi/icc18/psm2/3.0.0 mpich/icc18/psm2/3.2.1 mvapich2/icc18/ofed/2.2 openmpi/gcc72/psm2/3.0.0 - /trinity/shared/modules/tr17.10/x86_64/libraries - blas/3.7.1 fftw3/icc18/3.3.6-pl2 intel-tbb/32/2018.0.128 blas/gcc72/3.7.1 fftw3/icc18/impi/3.3.6-pl2 intel-tbb/64/2018.0.128 blas/icc18/3.7.1 fftw3/icc18/mvapich2/3.3.6-pl2 lapack/3.7.1 boost/gcc72/1.65.1 fftw3/icc18/openmpi/3.3.6-pl2 lapack/gcc72/3.7.1 boost/gcc72/mvapich2/1.65.1 hdf5/gcc72/1.10.1 lapack/icc18/3.7.1 but how can I call them and declare the paths for the compilation (which command) If there is any way to copy the path in bachrc file ? if you do me a favor and send me a link or a method to solve this problem, I will be grateful. Cordially, Safae Benyoussef Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef a écrit : > Hello, > > I would like to inform you that I am trying to install the code in my > account on a supercomputer. > > I would greatly appreciate your guidance. > > Thank you in advance for your assistance. > > Cordially, > > Safae Benyoussef > > Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef > a écrit : > >> Hello, >> >> I am writing to seek your assistance in the installation of the code. >> >> Could you tell me how to install the code in the user account and call >> the libraries: ifort, fftw... >> >> I would greatly appreciate your guidance. >> >> Thank you in advance for your assistance. >> >> Cordially, >> >> Safae Benyoussef >> > ___ Wien mailing list Wien@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
Re: [Wien] WIEN2k-3233
29.11.2023 00:46, Safae Benyoussef wrote: the technicians of the supercomputer asked me to ask you the question if I could install the code on my user account only. I'd say that you _must_ install only on your account so that the code is not available to everyone. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ Wien mailing list Wien@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
Re: [Wien] WIEN2k-3233
On a supercomputer usually all the required software is installed. However, in most cases it is not available as default, but with some commands you can get it. Many systems use "modules", which one can load (best in .bashrc). But we cannot know of your supercomputer deployes software via modules or some other software. As was said, you have to ask the sysadmin or study any online docu for your supercomputer. Am 28.11.2023 um 21:46 schrieb Safae Benyoussef: Hello, Thank you for your response. I think that my previous email was not very clear. I followed the commands from the code installation. First, I got a clean license for me only, I copied the code folder and put it on my account and the technicians of the supercomputer asked me to ask you the question if I could install the code on my user account only. I tried to do it but there is a problem to specify the compiler I typed ifort then it detects that the compiler path and the fftw n blas packages ... do not exist on the account then the question how I can specify the packages path and install it. Cordially, Safae Benyoussef Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef mailto:safaebenyous...@gmail.com>> a écrit : Hello, I would like to inform you that I am trying to install the code in my account on a supercomputer. I would greatly appreciate your guidance. Thank you in advance for your assistance. Cordially, Safae Benyoussef Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef mailto:safaebenyous...@gmail.com>> a écrit : Hello, I am writing to seek your assistance in the installation of the code. Could you tell me how to install the code in the user account and call the libraries: ifort, fftw... I would greatly appreciate your guidance. Thank you in advance for your assistance. Cordially, Safae Benyoussef ___ Wien mailing list Wien@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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@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
Re: [Wien] WIEN2k-3233
Please ask your technician (sys_admin) where ifort is on the supercomputer. They may also have fftw3 already present. These are not things we can really answer because we cannot see what is on your system. On Wed, Nov 29, 2023 at 1:06 PM Safae Benyoussef wrote: > Hello, > Thank you for your response. > I think that my previous email was not very clear. > I followed the commands from the code installation. > First, I got a clean license for me only, I copied the code folder and put > it on my account and the technicians of the supercomputer asked me to ask > you the question if I could install the code on my user account only. > I tried to do it but there is a problem to specify the compiler I typed > ifort > then it detects that the compiler path and the fftw n blas packages ... do > not exist on the account > then the question how I can specify the packages path and install it. > > Cordially, > Safae Benyoussef > > > Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef > a écrit : > >> Hello, >> >> I would like to inform you that I am trying to install the code in my >> account on a supercomputer. >> >> I would greatly appreciate your guidance. >> >> Thank you in advance for your assistance. >> >> Cordially, >> >> Safae Benyoussef >> >> Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef >> a écrit : >> >>> Hello, >>> >>> I am writing to seek your assistance in the installation of the code. >>> >>> Could you tell me how to install the code in the user account and call >>> the libraries: ifort, fftw... >>> >>> I would greatly appreciate your guidance. >>> >>> Thank you in advance for your assistance. >>> >>> Cordially, >>> >>> Safae Benyoussef >>> >> ___ > Wien mailing list > Wien@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 > -- Emeritus Professor Laurence Marks (Laurie) Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi ___ Wien mailing list Wien@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
Re: [Wien] WIEN2k-3233
Hello, Thank you for your response. I think that my previous email was not very clear. I followed the commands from the code installation. First, I got a clean license for me only, I copied the code folder and put it on my account and the technicians of the supercomputer asked me to ask you the question if I could install the code on my user account only. I tried to do it but there is a problem to specify the compiler I typed ifort then it detects that the compiler path and the fftw n blas packages ... do not exist on the account then the question how I can specify the packages path and install it. Cordially, Safae Benyoussef Le mar. 28 nov. 2023 à 15:30, Safae Benyoussef a écrit : > Hello, > > I would like to inform you that I am trying to install the code in my > account on a supercomputer. > > I would greatly appreciate your guidance. > > Thank you in advance for your assistance. > > Cordially, > > Safae Benyoussef > > Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef > a écrit : > >> Hello, >> >> I am writing to seek your assistance in the installation of the code. >> >> Could you tell me how to install the code in the user account and call >> the libraries: ifort, fftw... >> >> I would greatly appreciate your guidance. >> >> Thank you in advance for your assistance. >> >> Cordially, >> >> Safae Benyoussef >> > ___ Wien mailing list Wien@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
Re: [Wien] WIEN2k-3233
28.11.2023 18:30, Safae Benyoussef wrote: I would like to inform you that I am trying to install the code in my account on a supercomputer. I would greatly appreciate your guidance. Dear Safae, Usually if you follow the guidance in the manual it is done without problems. When a problem appear you are to describe it here, in the list, and we will help. Also, ask for help your system administrator which knows exactly features of your computer and which packages are already installed, and how to do if otherwise. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ Wien mailing list Wien@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
Re: [Wien] WIEN2k-3233
Hello, I would like to inform you that I am trying to install the code in my account on a supercomputer. I would greatly appreciate your guidance. Thank you in advance for your assistance. Cordially, Safae Benyoussef Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef a écrit : > Hello, > > I am writing to seek your assistance in the installation of the code. > > Could you tell me how to install the code in the user account and call the > libraries: ifort, fftw... > > I would greatly appreciate your guidance. > > Thank you in advance for your assistance. > > Cordially, > > Safae Benyoussef > ___ Wien mailing list Wien@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
[Wien] WIEN2k-3233
Hello, I am writing to seek your assistance in the installation of the code. Could you tell me how to install the code in the user account and call the libraries: ifort, fftw... I would greatly appreciate your guidance. Thank you in advance for your assistance. Cordially, Safae Benyoussef ___ Wien mailing list Wien@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
Re: [Wien] WIEN2k-3233
Tutorial 5 works fine for me. I just followed up with the two documentations
1.
WloopPHI: A tool for ab initio characterization of Weyl semimetals (
https://doi.org/10.48550/arXiv.2008.08124
2. Tutorial 5: Weyl points characterization in TaAs
https://wien2k-algerien1970.blogspot.com/2021/12/tutorial-5-weyl-points-characterization.html
[https://lh3.googleusercontent.com/blogger_img_proxy/ALY8t1tclpmH-J07Y3QKrEKqHSERW9cqDY18ks9FhshgSbl1vP5LN3kVrbT_Z_3l6PUsEG3bl_OwTVosrHjB7YEugdykBj4--fKnCchqUpSrmX03BRoQs_GRSXjNinjtgIJ9Zty-YqnG=w1200-h630-p-k-no-nu]<https://wien2k-algerien1970.blogspot.com/2021/12/tutorial-5-weyl-points-characterization.html>
Tutorial 5: Weyl points characterization in
TaAs<https://wien2k-algerien1970.blogspot.com/2021/12/tutorial-5-weyl-points-characterization.html>
In this tutorial, we calculate the chirality of Weyl points (using WIEN2K
density functional pa...
wien2k-algerien1970.blogspot.com
From: Wien on behalf of Safae
Benyoussef
Sent: Thursday, November 2, 2023 1:56 PM
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] WIEN2k-3233
Hello,
I am writing to seek your assistance in testing Example 5 of the tutorial for
Raspberry Pi - TaAs.
I have encountered several issues while attempting to run this example. Despite
my efforts to resolve them by using both the Wein19, Wein21, and Wein23
versions, the same errors persist:
d
Input file name: Wloop.in
Additional options:
Checking existance of Wloop.in
-- OK
Success
Working directory =
/home/halima/Documents/wien19/SRC_BerryPI/BerryPI/tutorials/tutorial5/TaAs
Wilson Loop - 1 of 91
File "/home/halima/Documents/wien19/SRC_BerryPI/BerryPI/berrypi", line 184
print(DEFAULT_PREFIX + f"SCRATCH = {scratch}")
^
SyntaxError: invalid syntax
Traceback (most recent call last):
File "WloopPHI.py", line 267, in
direction, Data = Solve(WorkingDir, KlistFileName, n, multiplier, S_Band,
E_Band, K_Start, K_End)
File "WloopPHI.py", line 162, in Solve
with open(berrypiOutFileName, 'r') as read_file:
FileNotFoundError: [Errno 2] No such file or directory: 'TaAs.outputberry'
I would greatly appreciate your guidance and support in troubleshooting and
resolving these issues.
Thank you in advance for your assistance.
Cordially,
Safae Benyoussef
___
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Re: [Wien] WIEN2k-3233
I'm not a python expert, but when I google "python print" it tells me
that the "f-strings" like
> print(DEFAULT_PREFIX + f"SCRATCH = {scratch}")
> ^
> SyntaxError: invalid syntax
are supported only in python 3.6 or later.
Most likely, you must update your python version.
Regards
Peter Blaha
Am 02.11.2023 um 14:56 schrieb Safae Benyoussef:
Hello,
I am writing to seek your assistance in testing Example 5 of the
tutorial for Raspberry Pi - TaAs.
I have encountered several issues while attempting to run this example.
Despite my efforts to resolve them by using both the Wein19, Wein21, and
Wein23 versions, the same errors persist:
d
Input file name: Wloop.in
Additional options:
Checking existance of Wloop.in
-- OK
Success
Working directory =
/home/halima/Documents/wien19/SRC_BerryPI/BerryPI/tutorials/tutorial5/TaAs
Wilson Loop - 1 of 91
File "/home/halima/Documents/wien19/SRC_BerryPI/BerryPI/berrypi",
line 184
print(DEFAULT_PREFIX + f"SCRATCH = {scratch}")
^
SyntaxError: invalid syntax
Traceback (most recent call last):
File "WloopPHI.py", line 267, in
direction, Data = Solve(WorkingDir, KlistFileName, n, multiplier,
S_Band, E_Band, K_Start, K_End)
File "WloopPHI.py", line 162, in Solve
with open(berrypiOutFileName, 'r') as read_file:
FileNotFoundError: [Errno 2] No such file or directory: 'TaAs.outputberry'
I would greatly appreciate your guidance and support in troubleshooting
and resolving these issues.
Thank you in advance for your assistance.
Cordially,
Safae Benyoussef
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-
___
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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
[Wien] WIEN2k-3233
Hello,
I am writing to seek your assistance in testing Example 5 of the tutorial
for Raspberry Pi - TaAs.
I have encountered several issues while attempting to run this example.
Despite my efforts to resolve them by using both the Wein19, Wein21, and
Wein23 versions, the same errors persist:
d
Input file name: Wloop.in
Additional options:
Checking existance of Wloop.in
-- OK
Success
Working directory =
/home/halima/Documents/wien19/SRC_BerryPI/BerryPI/tutorials/tutorial5/TaAs
Wilson Loop - 1 of 91
File "/home/halima/Documents/wien19/SRC_BerryPI/BerryPI/berrypi", line 184
print(DEFAULT_PREFIX + f"SCRATCH = {scratch}")
^
SyntaxError: invalid syntax
Traceback (most recent call last):
File "WloopPHI.py", line 267, in
direction, Data = Solve(WorkingDir, KlistFileName, n, multiplier,
S_Band, E_Band, K_Start, K_End)
File "WloopPHI.py", line 162, in Solve
with open(berrypiOutFileName, 'r') as read_file:
FileNotFoundError: [Errno 2] No such file or directory: 'TaAs.outputberry'
I would greatly appreciate your guidance and support in troubleshooting and
resolving these issues.
Thank you in advance for your assistance.
Cordially,
Safae Benyoussef
___
Wien mailing list
Wien@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
