Re: [Wien] wien2k_18 [-lm warning]
That warning message which occurs in WIEN2k 18.2 (and 18.1) with the ifort compiler means the -lm flag should not come before the object (.o) files: username@computername:~$ cd $WIENROOT/SRC_cif2struct username@computername:~/WIEN2k/SRC_cif2struct$ tail -2 compile.msg ifort -o ./cif2struct -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/composer_xe_2013_sp1.1.106/mkl/include -L/opt/intel/composer_xe_2013_sp1.1.106/mkl/lib/ -lpthread -lm -ldl -liomp5 module.o spacegroup.o getlattype.o getsgnum.o getsgname.o getzz.o structgen.o scan_cif.o ciftbx.o hash_funcs.o test_sgname.o scan_in.o ifort: warning #10315: specifying -lm before files may supersede the Intel(R) math library and affect performance If you swap "$(LDFLAGS) $(OBJS)" and "$(OBJS) $(LDFLAGS)" in the Makefile.orig in the SRC_cif2struct folder using the following WIEN2k 18.2 patch file (and update the Makefile with siteconfig), it should fix it so that -lm comes after the object files and remove the warning: username@computername:~/WIEN2k/SRC_cif2struct$ wget https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/18.2/Makefile.orig.patch ... username@computername:~/WIEN2k/SRC_cif2struct$ patch -b Makefile.orig Makefile.orig.patch patching file Makefile.orig username@computername:~/WIEN2k/SRC_cif2struct$ cd .. username@computername:~/WIEN2k$ ./siteconfig ... Selection: O ... Selection: S ... Selection: R ... Selection: S Which program to recompile? cif2struct ... Selection: Q ... username@computername:~/WIEN2k$ cd SRC_cif2struct/ username@computername:~/WIEN2k/SRC_cif2struct$ tail -2 compile.msg ifort -c -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/composer_xe_2013_sp1.1.106/mkl/include scan_in.f ifort -o ./cif2struct module.o spacegroup.o getlattype.o getsgnum.o getsgname.o getzz.o structgen.o scan_cif.o ciftbx.o hash_funcs.o test_sgname.o scan_in.o -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/composer_xe_2013_sp1.1.106/mkl/include -L/opt/intel/composer_xe_2013_sp1.1.106/mkl/lib/ -lpthread -lm -ldl -liomp5 On 7/7/2018 1:29 PM, Dr. K. C. Bhamu wrote: Now, I tried to install latest version of Wien2k on a cluster with mpiifort and fftw3 and getting below warning during installation: *ifort: warning #10315: specifying -lm before files may supersede the Intel(R) math library and affect performance* I have below setting. $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5 Should I remove -lm or can continue? I do not see any warning or error message at the end of installation. mkl version is 2013. Kind regards Bhamu ___ 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_18
No, I did not change the WIENROOT Now it is compiling Thank you De: Wien en nombre de Gavin Abo Enviado: lunes, 9 de julio de 2018 08:05 p. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] Wien2k_18 Was WIEN2k 17.1 previously installed on the same system? If so, did you completely remove WIEN2k 17.1 or did you edit .bashrc (i.e., change the WIENROOT variable to point to version 18.1 instead then use a new terminal or reboot your system to properly reload the new .bashrc settings)? On 7/9/2018 6:58 PM, delamora wrote: I downloaded the WIEN2k 18.1 and when I run siteconfig I get Wien Version: WIEN2k_17.1 (Release 30/6/2017) Is this the new version with an old number? Saludos Pablo ___ 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_18
Was WIEN2k 17.1 previously installed on the same system? If so, did you completely remove WIEN2k 17.1 or did you edit .bashrc (i.e., change the WIENROOT variable to point to version 18.1 instead then use a new terminal or reboot your system to properly reload the new .bashrc settings)? On 7/9/2018 6:58 PM, delamora wrote: I downloaded the WIEN2k 18.1 and when I run siteconfig I get Wien Version: WIEN2k_17.1 (Release 30/6/2017) Is this the new version with an old number? Saludos Pablo ___ 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_18
I downloaded the WIEN2k 18.1 and when I run siteconfig I get Wien Version: WIEN2k_17.1 (Release 30/6/2017) Is this the new version with an old number? Saludos Pablo ___ 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_18 [-lm warning]
Now, I tried to install latest version of Wien2k on a cluster with mpiifort and fftw3 and getting below warning during installation: *ifort: warning #10315: specifying -lm before files may supersede the Intel(R) math library and affect performance* I have below setting. $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5 Should I remove -lm or can continue? I do not see any warning or error message at the end of installation. mkl version is 2013. Kind regards Bhamu On Thu, Jul 5, 2018 at 8:18 PM, Peter Blaha wrote: > Dear wien2k users, > > A new version, WIEN2k_18 is ready and can be downloaded by all registered > users. > > It contains numerous updates, new features, bug fixes. The most important > changes are: > > The list of Authors of WIEN2k has changed. In order to acknowledge their > support over many years, we have included Robert Laskowski, Fabien Tran and > Laurence Marks as official co-authors. The official citation of WIEN2k > should be changed to: > > P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. > Tran and L. Marks, WIEN2k, An Augmented Plane Wave + Local Orbitals Program > for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität > Wien, Austria), 2018. ISBN 3-9501031-1-2 > > Please use this reference in your further papers. > -- > There are new packages: > > afmsim: (Atomic force microscopy simulations) > > 3ddens: (fast program to calculate 3D-densities/potentials,... producing > an xsf file). Don't use the 3D option of xcrysden anymore. It can also > simulate constant current STM images. > > nlvdw: large speed iprovement (no network overload anymore) > > mixer: New version 9.4 by L.D.arks > > pes: new module for valence PES simulations > > Improvements in several *_lapw scripts: >new switches for lapw5 (potentials, ) >automatic recovery from Cholesky or "band range errors" when using > iterative diagonalization > > GLLB-SC potential as alternative to TB-mBJ. However, usually mBJ gives > superior results > - > Many bug fixes, which where discussed in the mailing list over the last > year (and more ...) > > > A complete list of changes is given at > http://www.wien2k.at/reg_user/updates > > > Regards > Peter Blaha > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/tc_blaha > - > ___ > 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/wi > e...@zeus.theochem.tuwien.ac.at/index.html > ___ 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_18
Dear Prof. Peter, Thanks for the updated version. initialization and scf for TiC went perfectly on ubuntu16.04 Desktop with ifort (2015 version) and cc. However, I observed below things: At the download page, the size of the tar file is mentioned 80MB while I see 124M another thing is: sed: can't read /home/bhamu/Wien2k18/WIEN2k_COMPILER: No such file or directory Anyway, I do not see problematic all these. Kind regards Bhamu On Thu, Jul 5, 2018 at 8:18 PM, Peter Blaha wrote: > Dear wien2k users, > > A new version, WIEN2k_18 is ready and can be downloaded by all registered > users. > > It contains numerous updates, new features, bug fixes. The most important > changes are: > > The list of Authors of WIEN2k has changed. In order to acknowledge their > support over many years, we have included Robert Laskowski, Fabien Tran and > Laurence Marks as official co-authors. The official citation of WIEN2k > should be changed to: > > P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. > Tran and L. Marks, WIEN2k, An Augmented Plane Wave + Local Orbitals Program > for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität > Wien, Austria), 2018. ISBN 3-9501031-1-2 > > Please use this reference in your further papers. > -- > There are new packages: > > afmsim: (Atomic force microscopy simulations) > > 3ddens: (fast program to calculate 3D-densities/potentials,... producing > an xsf file). Don't use the 3D option of xcrysden anymore. It can also > simulate constant current STM images. > > nlvdw: large speed iprovement (no network overload anymore) > > mixer: New version 9.4 by L.D.arks > > pes: new module for valence PES simulations > > Improvements in several *_lapw scripts: >new switches for lapw5 (potentials, ) >automatic recovery from Cholesky or "band range errors" when using > iterative diagonalization > > GLLB-SC potential as alternative to TB-mBJ. However, usually mBJ gives > superior results > - > Many bug fixes, which where discussed in the mailing list over the last > year (and more ...) > > > A complete list of changes is given at > http://www.wien2k.at/reg_user/updates > > > Regards > Peter Blaha > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/tc_blaha > - > ___ > 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/wi > e...@zeus.theochem.tuwien.ac.at/index.html > ___ 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_18
Dear wien2k users, A new version, WIEN2k_18 is ready and can be downloaded by all registered users. It contains numerous updates, new features, bug fixes. The most important changes are: The list of Authors of WIEN2k has changed. In order to acknowledge their support over many years, we have included Robert Laskowski, Fabien Tran and Laurence Marks as official co-authors. The official citation of WIEN2k should be changed to: P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran and L. Marks, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria), 2018. ISBN 3-9501031-1-2 Please use this reference in your further papers. -- There are new packages: afmsim: (Atomic force microscopy simulations) 3ddens: (fast program to calculate 3D-densities/potentials,... producing an xsf file). Don't use the 3D option of xcrysden anymore. It can also simulate constant current STM images. nlvdw: large speed iprovement (no network overload anymore) mixer: New version 9.4 by L.D.arks pes: new module for valence PES simulations Improvements in several *_lapw scripts: new switches for lapw5 (potentials, ) automatic recovery from Cholesky or "band range errors" when using iterative diagonalization GLLB-SC potential as alternative to TB-mBJ. However, usually mBJ gives superior results - Many bug fixes, which where discussed in the mailing list over the last year (and more ...) A complete list of changes is given at http://www.wien2k.at/reg_user/updates Regards Peter Blaha -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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
