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 errors (if any) were: SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1 SRC_lapw0/compile.msg:make: *** [para] Error 2 SRC_nlvdw/compile.msg:make[1]: *** [nlvdw_mpi] Error 1 On Tue, May 28, 2019 at 11:14 PM Indranil mal <indranil....@gmail.com> 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 errors (if any) were: > SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1 > SRC_lapw0/compile.msg:make: *** [para] Error 2 > SRC_nlvdw/compile.msg:make[1]: *** [nlvdw_mpi] Error 1 > SRC_nlvdw/compile.msg:make: *** [para] Error 2 > > > > On Tue, May 28, 2019 at 11:48 AM Gavin Abo <gs...@crimson.ua.edu> wrote: > >> Continuing from post [1], I did a parallel mpi compile of WIEN2k 18.2 >> with fftw 3.3.8 (without ELPA), where -gcc-sys had to be added to CFLAGS >> [2], and siteconfig completed having no compile errors as seen below. >> >> username@computername:~$ cd ~ >> username@computername:~$ wget http://www.fftw.org/fftw-3.3.8.tar.gz >> ... >> username@computername:~$ tar xvf fftw-3.3.8.tar.gz >> ... >> username@computername:~$ mv fftw-3.3.8 fftw3 >> username@computername:~$ cd fftw3 >> username@computername:~/fftw3$ ./configure FCC=ifort CC=icc MPICC=mpiicc >> CFLAGS="-gcc-sys" --enable-mpi --prefix=$HOME/fftw3 >> ... >> username@computername:~/fftw3$ make >> ... >> username@computername:~/fftw3$ make install >> ... >> username@computername:~/fftw3$ ls -l ~/fftw3/include ~/fftw3/lib >> /home/username/fftw3/include: >> total 220 >> -rw-r--r-- 1 username username 2447 May 27 22:57 fftw3.f >> -rw-r--r-- 1 username username 54596 May 27 22:57 fftw3.f03 >> -rw-r--r-- 1 username username 31394 May 27 22:57 fftw3.h >> -rw-r--r-- 1 username username 26983 May 27 22:57 fftw3l.f03 >> -rw-r--r-- 1 username username 18678 May 27 22:57 fftw3l-mpi.f03 >> -rw-r--r-- 1 username username 36969 May 27 22:57 fftw3-mpi.f03 >> -rw-r--r-- 1 username username 9624 May 27 22:57 fftw3-mpi.h >> -rw-r--r-- 1 username username 25682 May 27 22:57 fftw3q.f03 >> >> /home/username/fftw3/lib: >> total 2108 >> drwxr-xr-x 3 username username 4096 May 27 22:57 cmake >> -rw-r--r-- 1 username username 1933432 May 27 22:57 libfftw3.a >> -rwxr-xr-x 1 username username 893 May 27 22:57 libfftw3.la >> -rw-r--r-- 1 username username 201232 May 27 22:57 libfftw3_mpi.a >> -rwxr-xr-x 1 username username 939 May 27 22:57 libfftw3_mpi.la >> drwxr-xr-x 2 username username 4096 May 27 22:57 pkgconfig >> username@computername:~/fftw3$ cd ~/WIEN2k >> username@computername:~/WIEN2k$ ./siteconfig >> ... >> Selection: P >> ... >> Shared Memory Architecture? (y/N):N >> Do you know/need a command to bind your jobs to specific nodes? >> (like taskset -c). Enter N / your_specific_command: N >> ... >> Set MPI_REMOTE to 0 / 1: 1 >> ... >> Remote shell (default is ssh) = ssh >> ... >> Remote copy (default is scp) = scp >> ... >> Do you have MPI, ScaLAPACK, ELPA, or 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) y >> ... >> Your compiler: mpiifort >> ... >> Do you want to use a present ScaLAPACK installation? (Y,n): Y >> ... >> Do you want to use the MKL version of ScaLAPACK? (Y,n):Y >> ... >> Do you use Intel MPI? (Y,n):Y >> ... >> Your SCALAPACK_LIBS are: -lmkl_scalapack_lp64 >> -lmkl_blacs_intelmpi_lp64 >> >> These options derive from your chosen settings: >> >> SCALAPACKROOT: >> /opt/intel/compilers_and_libraries_2019.4.243/linux/mkl/lib/ >> SCALAPACK_LIBNAME: mkl_scalapack_lp64 >> BLACSROOT: /opt/intel/compilers_and_libraries_2019.4.243/linux/mkl/lib/ >> BLACS_LIBNAME: mkl_blacs_intelmpi_lp64 >> MKL_TARGET_ARCH: intel64 >> Is this correct? (Y,n): Y >> Do you want to use a present FFTW installation? (Y,n): Y >> To abort the FFTW setup enter 'x' at any point! >> 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/local and /opt will be searched as default): >> /home/username/fftw3 >> Finding the required fftw2/3 mpi-files in /home/username/fftw3 .... >> >> /home/username/fftw3/lib/libfftw3_mpi.a >> /home/username/fftw3/mpi/.libs/libfftw3_mpi.a >> could not find fftw .... >> Your present FFTW choice is: >> Please specify whether you want to use FFTW3 (default) or FFTW2 (FFTW3 / >> FFTW2): 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! >> 1 >> >> The present target architecture of your FFTW library is: lib >> Please specify the target achitecture of your FFTW library (e.g. lib64) >> or accept present choice (enter): >> >> The present name of your FFTW library: fftw3 >> Please specify the name of your FFTW library or accept present choice >> (enter): >> >> >> Your FFTW_OPT are: -DFFTW3 -I/home/username/fftw3/include >> Your FFTW_LIBS are: -L/home/username/fftw3/lib -lfftw3 >> Your FFTW_PLIBS are: -lfftw3_mpi >> >> These options derive from your chosen Settings: >> >> FFTWROOT: /home/username/fftw3/ >> FFTW_VERSION: FFTW3 >> FFTW_LIB: lib >> FFTW_LIBNAME: fftw3 >> Is this correct? (Y,n): Y >> >> Do you want to use ELPA? (y,N): >> N >> >> Please specify your parallel compiler options or accept the >> recommendations (Enter - default)!: >> >> Please specify your MPIRUN command or accept the recommendations >> (Enter - default)!: >> >> ... >> >> Current settings: >> >> Parallel compiler : mpiifort >> SCALAPACK_LIBS : -lmkl_scalapack_lp64 >> -lmkl_blacs_intelmpi_lp64 >> FFTW_OPT : -DFFTW3 -I/home/username/fftw3/include >> FFTW_LIBS : -L/home/username/fftw3/lib -lfftw3 >> FFTW_PLIBS : -lfftw3_mpi >> ELPA_OPT : >> ELPA_LIBS : >> FPOPT(par.comp.options): -O1 -FR -mp1 -w -prec_div -pc80 -pad >> -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include >> MPIRUN command : mpirun -np _NP_ -machinefile _HOSTS_ >> _EXEC_ >> >> >> S Accept, Save, and Quit >> R Restart Configuration >> Q Quit and abandon changes >> >> Please accept and save these settings, restart the configuration, or >> abandon >> your changes. >> If you want to change anything later on you can redo this whole >> configuration >> process or you can change single items in "Compiling Options". >> Selection: S >> ... >> Selection: R >> ... >> Selection: A >> ... >> Compile time errors (if any) were: >> >> ... >> Selection: Q >> ... >> username@computername:~/WIEN2k$ ls -l *_mpi >> -rwxr-xr-x 1 username username 1249480 May 27 23:51 dstart_mpi >> -rwxr-xr-x 1 username username 3639968 May 27 23:51 hfc_mpi >> -rwxr-xr-x 1 username username 3631648 May 27 23:51 hf_mpi >> -rwxr-xr-x 1 username username 14045712 May 27 23:52 lapw0_mpi >> -rwxr-xr-x 1 username username 1825512 May 27 23:52 lapw1c_mpi >> -rwxr-xr-x 1 username username 1816920 May 27 23:52 lapw1_mpi >> -rwxr-xr-x 1 username username 3081184 May 27 23:52 lapw2c_mpi >> -rwxr-xr-x 1 username username 3081104 May 27 23:52 lapw2_mpi >> -rw-r--r-- 1 username username 1533560 May 27 23:52 lapwso_mpi >> -rwxr-xr-x 1 username username 2613072 May 27 23:52 nlvdw_mpi >> -rwxr-xr-x 1 username username 2279792 May 27 23:52 nmrc_mpi >> -rwxr-xr-x 1 username username 2279896 May 27 23:52 nmr_mpi >> >> [1] >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18663.html >> [2] https://software.intel.com/en-us/forums/intel-c-compiler/topic/804830 >> _______________________________________________ >> 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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