Dear Everyone, During installing WIEN2k_14.2, I watched the screen and saw a few errors in the following. I am not sure it is OK or not. -------after save compiler options------------------- No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory. No Makefile.orig in SRC_BerryPI, leaving directory. No Makefile.orig in SRC_lib, leaving directory. No Makefile.orig in SRC_structeditor, leaving directory. No Makefile.orig in SRC_templates, leaving directory. No Makefile.orig in SRC_usersguide_html, leaving directory. No Makefile.orig in SRC_w2web, leaving directory. ---------During compiling--------------------- RC_BerryPI ... make: *** No rule to make target `clean'. Stop. make: *** No targets specified and no makefile found. Stop.
SRC_clmcopy ... make: Circular modules.o <- modules.o dependency dropped. make: Circular reallocate.o <- modules.o dependency dropped. make: Circular reallocate.o <- reallocate.o dependency dropped. make[1]: Leaving directory `/usr/local/WIEN2k_14.2/SRC_dstart' make: *** No rule to make target `complex'. Stop. ----------------------------------- Waiting for solution. Thanks! WT +++++++++++Here is my situation and installation process++++++++++++++++ 1. Hardware: A simple cluster with TWO DELL T760/T7600 workstations communicating through 1000M switch: Master (node1)--- 2*Xeon E5-2690 (2*8core), 128G memory Slave (node2) ---- 2*Xeon E5-2690 v2 (2*10core), 64G memory ---Installation is on Master. 2. OS: CentOS 6.5 64bit final3. Required package installed F90 compiler ----Intel parallel_studio_xe_2013_update4 inluding ifort version 13.1.3, icc version 13.1.3, MKL, installed at /opt/intel perl 5 ---- v5.10.1 installed at /usr/bin/perl) emacs --- GNU Emacs 23.1.1 installed at /usr/bin/emacs) ghostscript ---- v8.70 installed at /usr/bin/ghostscript) gnuplot ----- gnuplot 4.2 patchlevel 6 installed at /usr/bin/gnuplot ) www-browser ----- firefox 38.2.1 installed Tcl/Tk-Toolkit ----- tcl.x86_64/tk.x86_64 v8.5.7 installed FFTW v.2 or 3 -----Both installed with yum (fftw2-2.1.5, fftw-3.2.1), and also installed fftw3.3.4 from source through "./configure --prefix=/usr/local/fftw3.3.4 CC="icc" --enable-mpi --enable-threads" and "make", "make install" at /usr/local/fftw3.3.4 with parallel available. MPI+SCALAPACK -----Yum installed mpich-3.1-4, openmpi-1.8.1, scalapack-common-2.0.2, scalapack-openmpi-2.0.2,scalapack-mpich-2.0.2,blacs-common-2.0.2,blacs-mpich-2.0.2, blacs-openmpi-2.0.2 Also mpich-3.1 was installed from source at /usr/local/mpich3_intel13 (compiled with ifort13 and icc13 compiler)****This mpich path is indicated in the bashrc and profile*****Python ---- Python 2.6.6 (with numpy1.4) came with OS, Python 2.7.3 installed at /usr/local/lib/python2.7, /usr/local/bin New Numpy 1.8.0 was uninstalled, and Numpy 1.6.2 was installed with Python 2.7.3.Intel MKL-fft ----Intel MKL-fft was compiled through "make libintel64 F=intel precision=MKL_DOUBLE" at /opt/intel/mkl/interfaces/xxxxx (xxxx=fftw2xc fftw2xf fftw3xc fftw3xf)4. Install WIEN2k_14.2 mkdir "WIEN2k_14.2" at /usr/local/ copy Fccni.tar.gz TiC.tar.gz TiO2.tar.gz WIEN2k_14.2.tar to /usr/local/WIEN2k_14.2, then:# tar -xvf WIEN2k_14.2.tar # gunzip *.gz # chmod +x ./expand_lapw # ./expand_lapw ***Everything is unpacked except Fccni.tar*****, then # tar -xf Fccni.tar# ./siteconfig_lapw ********************** * Specify a system * ********************** Selection: I *********************** * Specify compilers * *********************** Your Fortran compiler will be ifort. Your C compiler will be cc. ****************************** * Specify compiler options * ****************************** searching .... You have the following mkl libraries in /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64 : /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so ...... /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_lapack95_ilp64.a MKL_TARGET_ARCH was set to intel64 The default options shown on the next screen should be ok Hit Enter to continue Current settings: O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xW F FFTW options: L Linker Flags: $(FOPT) -L/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/ -pthread -i-static P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread FL FFTW_LIBS: -lfftw3_mpi -lfftw3 -L/usr/local/fftw3_intel12_mpich3/lib S Save and Quit ******************************* * Changing compiler options * ******************************* changing Makefile in SRC_lib/blas_lapw changing Makefile in SRC_lib/lapack_lapw No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory. (*****There are several this statement,No Makefile.orig****** ) ..... No Makefile.orig in SRC_BerryPI, leaving directory. ...... No Makefile.orig in SRC_lib, leaving directory. ...... No Makefile.orig in SRC_structeditor, leaving directory. ...... No Makefile.orig in SRC_templates, leaving directory. ...... No Makefile.orig in SRC_usersguide_html, leaving directory. ....... No Makefile.orig in SRC_w2web, leaving directory. ********************************** * Configure parallel execution * ********************************** Shared Memory Architecture? (y/N):N If you are using mpi2 set MPI_REMOTE to 0 Set MPI_REMOTE to 0 / 1: 1 ********************************** * Configure parallel execution * ********************************** Remote shell (default is ssh) = ssh ******************************************************** You need to KNOW details about your installed MPI and FFTW ) (y/n) y Your compiler: mpif90 Finding the required fftw2/3 mpi-files in /usr and /opt .... /usr/local/fftw3.3.4/lib/libfftw3_mpi.a could not find fftw .... (*************here I don't know why not found**********) Your present FFTW choice is: Please specify whether you want to use FFTW3 (default) or FFTW2 (FFTW3 / FFTW2): FFTW3Present FFTWpath is: Please specify the ROOT-path of your FFTW installation (like /opt/fftw3): /usr/local/fftw3.3.4 Your FFTW_LIBS are: -lfftw3_mpi -lfftw3 -L/usr/local/fftw3.3.4/lib Your FFTW_OPT are : -DFFTW3 -I/usr/local/fftw3.3.4/include is this correct? enter Y (default) or n: YThe blacs-library depends on the version of your mpi (intelmpi, openmpi, sgimpi, others) and you have to specify the proper blacs-library in /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64 you have the following blacs libraries: /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64/libmkl_blacs_sgimpt_lp64.a Current settings: FFTW_LIB + FFTW_OPT : -lfftw3_mpi -lfftw3 -L/usr/local/fftw3.3.4/lib + -DFFTW3 -I/usr/local/fftw3.3.4/include (already set) RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS) FP FPOPT(par.comp.options): $(FOPT) MP MPIRUN commando : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ ******************************* * Changing compiler options * ******************************* changing Makefile in SRC_lapw0 changing Makefile in SRC_lapw1 changing Makefile in SRC_lapw2 changing Makefile in SRC_hf changing Makefile in SRC_dstart changing Makefile in SRC_lapwso changing Makefile in SRC_nmr *********************************** * (Re-)Dimension parameters * *********************************** set value for NMATMAX=320000 set value for NUME=32000 ************************************ * Compile/Recompile programs * ************************************ A Compile all programs (suggested) Selection: A **********I watched the screen and saw a few errors in the following***************** RC_BerryPI ... make: *** No rule to make target `clean'. Stop. make: *** No targets specified and no makefile found. Stop.SRC_clmcopy ... rm -f clmcopy.o modules.o reallocate.o struct_afm_check.o readstruct.o writestruct.o outerr.o *.mod ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xW -c clmcopy.f make: Circular modules.o <- modules.o dependency dropped. make: Circular reallocate.o <- modules.o dependency dropped. make: Circular reallocate.o <- reallocate.o dependency dropped.ifort: command line remark #10010: option '-pthread' is deprecated and will be removed in a future release. See '-help deprecated' make[1]: Leaving directory `/usr/local/WIEN2k_14.2/SRC_dstart' make: *** No rule to make target `complex'. Stop....... Copying programs SRC_afminput/afminput ...... SRC_BerryPI/BerryPI cp: omitting directory `SRC_BerryPI/BerryPI' SRC_broadening/broadening ..... SRC_w2w/w2w SRC_w2w/w2wc SRC_w2web/w2web cp: `SRC_w2web/w2web' and `/usr/local/WIEN2k_14.2/w2web' are the same file SRC_wplot/wplot SRC_wplot/wplotc SRC_structeditor/SRC_ncmsymmetry/ncmsymmetry SRC_structeditor/SRC_readwrite/readwrite SRC_structeditor/SRC_struct2mol/struct2mol SRC_structeditor/SRC_structgen/structgendone.
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