Dear Gavin Thanks a lot. I already started installing WIEN2k 21.1 using your "WIEN2k 21.1 Install with gfortran.pdf". Can you upload the same as a word document? Right now I'm using 32 GB of RAM, and later going to add more 32 GB . Does that addition require any update in the Wien2k installation? Best Regards, Victor
בתאריך יום ג׳, 26 ביולי 2022 ב-12:59 מאת Gavin Abo <gabo13...@gmail.com >: > The oneAPI is likely easier to install as it has less steps. As you > probably saw, after setting up the Intel repo in Ubuntu, there is only one > step "sudo apt install intel-hpckit" that will install ifort, MKL, and > intelmpi [1]. Comparing that to gfortran where you will have multiple > packages and steps for getting the equivalent functionality (gfortran, > OpenBLAS, and openmpi/ScaLAPACK) [2]. The WIEN2k developers mostly use the > Intel compilers. Thus, the WIEN2k code tends to be bug free with ifort > whereas gfortran has typically in the past had a few bugs on new releases > as it is less tested by developers though those have been getting resolved > through user bug reports. > > On the other hand, the Intel compilers (e.g., Parallel Studio XE) were not > always free to use as they are currently today with oneAPI. The use of > gfortan with WIEN2k gained popularity during the time the Intel compilers > had to be paid for. One might only hope that Intel never goes back to a > pay model for their compilers. Some of the old versions of ifort compiler > were quite buggy causing WIEN2k to have memory leaks [3] or crash, where as > WIEN2k seemed more stable (without those errors) with gfortran. I haven't > seen reports of similar WIEN2k issues with oneAPI but there might not be a > large base of WIEN2k users using oneAPI yet. The above is just based on my > observations from the mailing list posts. > > Finally, I suggest you choose the compiler environment that you prefer and > hopefully the above information can aid you in your decision. > [1] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21942.html > [2] > https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Ubuntu22.04_Install_with_gfortran.pdf > [3] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18191.html > > Best Regards, > Gavin > WIEN2k user > > On 7/24/2022 11:06 PM, Victor Zenou wrote: > > Thanks a lot Laurie and Gavin > Both ways, Intel ifort compiler and Intel mkl library or Fortran compiler > and OpenBlas library, were shown by you to work fine. > Today I'm going to give it a try. > Which way, in terms of ease of installation is preferred? > Victor > > > בתאריך יום ב׳, 25 ביולי 2022 ב-2:28 מאת Gavin Abo < > gabo13...@gmail.com>: > >> So after installing Ubuntu 22.04 LTS [1], installing the needed operating >> system packages (perl, tcsh, ...) per section "1 Introduction" page 3 of >> the WIEN2k 21.1 usersguide [2], and installing oneAPI [3], I have been able >> to get WIEN2k 21.1 to compile successfully for serial calculations >> >> Granted, I had to make some small adjustments for Intel oneAPI but >> following my old Intel compiler steps [4,5] held up quite well. Since if >> you compare the steps in [4,5] to the steps below, you should see that >> after tweaking the steps there are not that many differences. >> [1] https://youtu.be/oNEwEQ0uU1Y >> [2] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf >> [3] >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21942.html >> [4] >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18663.html >> [5] >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html >> >> *Install of WIEN2k 21.1 with oneAPI (ifort version 2021.6.0) in Ubuntu >> 22.04 LTS* >> >> username@computername:~/Desktop$ lsb_release -a >> No LSB modules are available. >> Distributor ID: Ubuntu >> Description: Ubuntu 22.04 LTS >> Release: 22.04 >> Codename: jammy >> username@computername:~/Desktop$ ifort -v >> ifort version 2021.6.0 >> username@computername:~/Desktop$ cd ~ >> username@computername:~$ wget >> http://www.tddft.org/programs/libxc/down.php?file=5.2.3/libxc-5.2.3.tar.gz >> ... >> username@computername:~$ ls -l >> down.php\?file\=5.2.3%2Flibxc-5.2.3.tar.gz >> -rw-rw-r-- 1 username username 45810705 May 16 08:53 >> 'down.php?file=5.2.3%2Flibxc-5.2.3.tar.gz' >> username@computername:~$ tar xvf >> down.php\?file\=5.2.3%2Flibxc-5.2.3.tar.gz >> ... >> > username@computername:~$ cd libxc-5.2.3 >> username@computername:~/libxc-5.2.3$ autoreconf -i --force >> ... >> username@computername:~/libxc-5.2.3$ ./configure FC=ifort CC=icc >> --prefix=$HOME/libxc-5.2.3 >> ... >> username@computername:~/libxc-5.2.3$ make >> ... >> username@computername:~/libxc-5.2.3$ make check >> ... >> PASS: xc-run_testsuite >> >> ============================================================================ >> Testsuite summary for libxc 5.2.3 >> >> ============================================================================ >> # TOTAL: 1 >> # PASS: 1 >> # SKIP: 0 >> # XFAIL: 0 >> # FAIL: 0 >> # XPASS: 0 >> # ERROR: 0 >> >> ============================================================================ >> ... >> username@computername:~/libxc-5.2.3$ make install >> ... >> username@computername:~/libxc-5.2.3$ ls ~/libxc-5.2.3/lib >> libxc.a libxcf03.a libxcf03.la libxcf90.a libxcf90.la libxc.la >> pkgconfig >> > username@computername:~/libxc-5.2.3$ cd ~ >> username@computername:~$ wget https://www.fftw.org/fftw-3.3.10.tar.gz >> ... >> username@computername:~$ tar xvf fftw-3.3.10.tar.gz >> ... >> > username@computername:~$ cd fftw-3.3.10 >> username@computername:~/fftw-3.3.10$ ./configure FCC=ifort CC=icc >> MPICC=mpiicc CFLAGS="-gcc-sys" --enable-mpi --prefix=$HOME/fftw-3.3.10 >> ... >> username@computername:~/fftw-3.3.10$ make >> ... >> username@computername:~/fftw-3.3.10$ make install >> ... >> username@computername:~/fftw-3.3.10$ ls -l ~/fftw-3.3.10/include >> ~/fftw-3.3.10/lib >> /home/username/fftw-3.3.10/include: >> total 220 >> -rw-r--r-- 1 username username 2447 Jul 24 16:15 fftw3.f >> -rw-r--r-- 1 username username 55032 Jul 24 16:15 fftw3.f03 >> -rw-r--r-- 1 username username 31986 Jul 24 16:15 fftw3.h >> -rw-r--r-- 1 username username 27203 Jul 24 16:15 fftw3l.f03 >> -rw-r--r-- 1 username username 18678 Jul 24 16:15 fftw3l-mpi.f03 >> -rw-r--r-- 1 username username 36969 Jul 24 16:15 fftw3-mpi.f03 >> -rw-r--r-- 1 username username 9624 Jul 24 16:15 fftw3-mpi.h >> -rw-r--r-- 1 username username 25902 Jul 24 16:15 fftw3q.f03 >> >> /home/username/fftw-3.3.10/lib: >> total 2108 >> drwxrwxr-x 3 username username 4096 Jul 24 16:15 cmake >> -rw-r--r-- 1 username username 1936856 Jul 24 16:15 libfftw3.a >> -rwxr-xr-x 1 username username 904 Jul 24 16:15 libfftw3.la >> -rw-r--r-- 1 username username 201560 Jul 24 16:15 libfftw3_mpi.a >> -rwxr-xr-x 1 username username 959 Jul 24 16:15 libfftw3_mpi.la >> drwxrwxr-x 2 username username 4096 Jul 24 16:15 pkgconfig >> username@computername:~/fftw-3.3.10$ cd ~/WIEN2k >> username@computername:~/WIEN2k$ ls -l >> total 143680 >> -rw-r--r-- 1 username username 147128320 Jun 19 2021 WIEN2k_21.1.tar >> username@computername:~/WIEN2k$ tar xvf WIEN2k_21.1.tar >> ... >> username@computername:~/WIEN2k$ gunzip *.gz >> username@computername:~/WIEN2k$ ./expand_lapw >> WARNING: This will expand all WIEN.tar files !!! >> It will overwrite all changes you have made previously in the WIEN >> subdirectories >> continue (y/n) >> y >> ... >> username@computername:~/WIEN2k$ wget >> https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/init_phonon_lapw.patch >> ... >> username@computername:~/WIEN2k$ patch -b init_phonon_lapw >> init_phonon_lapw.patch >> patching file init_phonon_lapw >> Note: Apply any other patches that you want to test that are at >> https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1 >> username@computername:~/WIEN2k$ ./siteconfig >> ... >> Selection: LI >> ... >> Your compiler: ifort >> ... >> Your compiler: icc >> ... >> Would you like to use LIBXC (usually not needed, ONLY for experts who >> want to play with different DFT options. It must have been installed >> before)? (y,N): >> y >> ... >> Do you want to automatically search for LIBXC installations? (Y,n): >> Y >> Please specify a comma separated list of directories to search! (If no >> list is entered, /usr/lib64, /usr/local and /opt will be searched as >> default): >> /home/username/libxc-5.2.3 >> Finding the required library in /home/username/libxc-5.2.3 ... >> >> More than one libxc was found in the specified directory(ies). >> Pick one of the following (enter the number of the line of your choice >> or 0 to manually specify a path)!: >> /home/username/libxc-5.2.3/lib/libxc.a >> /home/username/libxc-5.2.3/src/.libs/libxc.a >> 1 >> ... >> Do you want to automatically search for FFTW installations? (Y,n): >> Y >> Please specify a comma separated list of directories to search! (If no >> list is entered, >> /usr/lib64, /usr/local and /opt will be searched as default): >> /home/username/fftw-3.3.10 >> Finding the required fftw3 library-files in /home/username/fftw-3.3.10 >> .... >> >> /home/username/fftw-3.3.10/lib/libfftw3.a >> /home/username/fftw-3.3.10/.libs/libfftw3.a >> >> Your present FFTW choice is: FFTW3 >> >> Present FFTW root directory is: >> Do you want to use a FFTW version from the list above? (Y,n): >> Y >> Please enter the line number of the chosen version or enter 0 to >> manually specify your choice!: >> 1 >> >> The present target architecture of your FFTW library is: lib64 >> Please specify the target achitecture of your FFTW library (e.g. lib64) >> or accept present choice (enter): lib >> >> The present name of your FFTW library: fftw3 >> Please specify the name of your FFTW library or accept present choice >> (enter): fftw3 >> ... >> Is this correct? (Y,n): Y >> ... >> Current settings: >> M OpenMP switch: -qopenmp >> O Compiler options: -O -FR -mp1 -w -prec_div -pc80 -pad -ip >> -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include >> L Linker Flags: $(FOPT) >> -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5 >> P Preprocessor flags '-DParallel' >> R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread >> -lmkl_core >> F FFTW options: -DFFTW3 >> -I/home/username/fftw-3.3.10/include >> FFTW-LIBS: -L/home/username/fftw-3.3.10/lib -lfftw3 >> X LIBX options: -DLIBXC >> -I/home/username/libxc-5.2.3/include >> LIBXC-LIBS: -L/home/username/libxc-5.2.3/lib -lxcf03 >> -lxc >> >> S Save and Quit >> >> To change an item select option. >> Selection: S >> ... >> Shared Memory Architecture? (y/N):y >> Do you know/need a command to bind your jobs to specific nodes? >> (like taskset -c). Enter N / your_specific_command: N >> ... >> Do you have MPI, ScaLAPACK, ELPA, or MPI-parallel FFTW installed and >> intend >> to run finegrained parallel? >> >> This is useful only for BIG cases (50 atoms and more / unit cell) >> and your HARDWARE has at least 16 cores (or is a cluster with >> Infiniband) >> You need to KNOW details about your installed MPI, ELPA, and FFTW ) >> >> (y/N) N >> ... >> Selection: Q >> ... >> Selection: A >> ... >> Compile time errors (if any) were: >> >> ... >> Please enter the full path of the perl program: /usr/bin/perl >> ... >> Please enter the full path to your temporary directory: /tmp >> ... >> username@computername:~/WIEN2k$ ./userconfig_lapw >> ... >> username@computername:~/WIEN2k$ w2web >> ... >> >> Kind Regards, >> Gavin >> WIEN2k user >> >> >> On 7/24/2022 5:05 AM, Victor Zenou wrote: >> >> Dear Wien2k users, >> >> I want to install Wien2k_21.1 on Ubuntu 22.04 LTS equipped with Intel I7 >> processors. >> >> As Intel ifort compiler is no longer standalone and also Intel® Parallel >> Studio XE is no longer available as a stand-alone product, one can use >> Intel oneAPI 2022 or Intel oneAPI 2021 instead. >> >> Also Intel mkl library could be found under "Intel® oneAPI MKL". >> >> Few months ago I had to struggle with these different Intel's >> names/versions, etc. I kept getting error messages. >> >> Now that I got a new computer I'd like to ask if someone recently >> installed Wien2k_21.1 on Ubuntu 22.04 LTS and can give me some directions? >> >> Yes, I looked at Wien2k's FAQ, Wien2k mailing-list archive and Intel >> websites. >> >> Also I'm not sure what I must have to do in order to have a fully >> efficient functioning computer, as we all know that even if you got the >> best machine money can buy, and for most of us this is not true, one needs >> to "prepare" it properly. >> >> Best regards, Victor Zenou >> >> _______________________________________________ > 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 >
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