<div dir="ltr"><div><div>Dear Sir <br></div>Please inform me how to specify the compiler<br><br></div>i used like <br><br>nrl@nrl-desktop:~$ siteconfig_lapw<br><br><br><br> *********************************************************<br>
* W I E N *<br> * site configuration *<br> *********************************************************<br><br> Last configuration: Wed Apr 3 17:42:52 IST 2013<br>
Wien Version: WIEN2k_11.1 (Release 14/6/2011)<br> System: linuxgfortran<br><br><br> S specify a system<br> C specify compiler<br> O specify compiler options, BLAS and LAPACK<br>
P configure Parallel execution<br> D Dimension Parameters<br> R Compile/Recompile<br> U Update a package<br> L Perl path (if not in /usr/bin/perl)<br> Q Quit<br><br> Selection: O<br>
<br> ******************************<br> * Specify compiler options *<br> ******************************<br><br>PLEASE NOTE: Best performance can be obtained with processor specific options. <br>Very important for speed-up is a vendor optimized BLAS (like mkl, essl, ..), <br>
or at least the GOTO- or ATLAS-BLAS instead of the simple "-lblas_lapw"<br><br>For more info see <a href="http://www.wien2k.at/reg_user/faq">http://www.wien2k.at/reg_user/faq</a><br>searching ....<br> I could not find the goto-library in /opt<br>
Please check whether gotolibrary is installed at all and where<br> (You can download libgoto from <a href="http://www.tacc.utexas.edu/tacc-projects/gotoblas2/">http://www.tacc.utexas.edu/tacc-projects/gotoblas2/</a><br> Without gotolib you should install the ATLAS-blas or you must use the blas_lapw<br>
library (performance loss)<br>Hit Enter to continue BLAS<br><br>Recommended options for system linuxgfortran are:<br> Compiler options: -ffree-form -O2<br> Linker Flags: $(FOPT) -L../SRC_lib -lpthread -static<br>
Preprocessor flags: '-DParallel'<br> R_LIB (LAPACK+BLAS): -llapack_lapw -lgoto -llapack_lapw<br><br>Current settings:<br> O Compiler options: -ffree-form -O2<br> L Linker Flags: $(FOPT) -L../SRC_lib -lpthread -static<br>
P Preprocessor flags '-DParallel'<br> R R_LIB (LAPACK+BLAS): llapack lapw -lblas lapw -llapack lapw -lblas lapw<br><br> S Save and Quit<br> Q Quit abandon changes<br><br> To change an item select option.<br>
<br>Selection: O<br> Compiler options=BLAS and LAPACK<br><br>Recommended options for system linuxgfortran are:<br> Compiler options: -ffree-form -O2<br> Linker Flags: $(FOPT) -L../SRC_lib -lpthread -static<br>
Preprocessor flags: '-DParallel'<br> R_LIB (LAPACK+BLAS): -llapack_lapw -lgoto -llapack_lapw<br><br>Current settings:<br> O Compiler options: BLAS and LAPACK<br> L Linker Flags: $(FOPT) -L../SRC_lib -lpthread -static<br>
P Preprocessor flags '-DParallel'<br> R R_LIB (LAPACK+BLAS): llapack lapw -lblas lapw -llapack lapw -lblas lapw<br><br> S Save and Quit<br> Q Quit abandon changes<br><br> To change an item select option.<br>
<br>Selection: S<br><br> *******************************<br> * Changing compiler options *<br> *******************************<br><br> changing Makefile in SRC_lib/blas_lapw<br> changing Makefile in SRC_lib/lapack_lapw<br>
No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory.<br> changing Makefile in SRC_structeditor/SRC_ncmsymmetry<br> changing Makefile in SRC_structeditor/SRC_readwrite<br> changing Makefile in SRC_structeditor/SRC_struct2mol<br>
changing Makefile in SRC_structeditor/SRC_structgen<br> changing Makefile in SRC_2Doptimize<br> changing Makefile in SRC_afminput<br> changing Makefile in SRC_aim<br> changing Makefile in SRC_arrows<br> changing Makefile in SRC_balsac-utils<br>
changing Makefile in SRC_broadening<br> changing Makefile in SRC_cif2struct<br> changing Makefile in SRC_clmaddsub<br> changing Makefile in SRC_clmcopy<br> changing Makefile in SRC_dipan<br> changing Makefile in SRC_dstart<br>
changing Makefile in SRC_elast<br> changing Makefile in SRC_eosfit<br> changing Makefile in SRC_eosfit6<br> changing Makefile in SRC_filtvec<br> changing Makefile in SRC_fsgen<br> changing Makefile in SRC_initxspec<br>
changing Makefile in SRC_irrep<br> changing Makefile in SRC_joint<br> changing Makefile in SRC_kgen<br> changing Makefile in SRC_kram<br> changing Makefile in SRC_lapw0<br> changing Makefile in SRC_lapw1<br>
changing Makefile in SRC_lapw2<br> changing Makefile in SRC_lapw3<br> changing Makefile in SRC_lapw5<br> changing Makefile in SRC_lapw7<br> changing Makefile in SRC_lapwdm<br> changing Makefile in SRC_lapwso<br>
changing Makefile in SRC_lcore<br> No Makefile.orig in SRC_lib, leaving directory.<br> changing Makefile in SRC_lorentz<br> changing Makefile in SRC_lstart<br> changing Makefile in SRC_mini<br> changing Makefile in SRC_mixer<br>
changing Makefile in SRC_nn<br> changing Makefile in SRC_optic<br> changing Makefile in SRC_optimize<br> changing Makefile in SRC_orb<br> changing Makefile in SRC_pairhess<br> changing Makefile in SRC_phonon<br>
changing Makefile in SRC_qtl<br> changing Makefile in SRC_reformat<br> changing Makefile in SRC_sgroup<br> changing Makefile in SRC_spacegroup<br> changing Makefile in SRC_spaghetti<br> No Makefile.orig in SRC_structeditor, leaving directory.<br>
changing Makefile in SRC_sumpara<br> changing Makefile in SRC_supercell<br> changing Makefile in SRC_symmetry<br> changing Makefile in SRC_symmetso<br> changing Makefile in SRC_telnes3<br> No Makefile.orig in SRC_templates, leaving directory.<br>
changing Makefile in SRC_tetra<br> changing Makefile in SRC_trig<br> changing Makefile in SRC_txspec<br> No Makefile.orig in SRC_usersguide_html, leaving directory.<br> changing Makefile in SRC_vecpratt<br>
No Makefile.orig in SRC_w2web, leaving directory.<br><br> Press RETURN to continue<br><br></div>