Re: [Wien] Wien2k installation problem
Hi Shamik, your bash.rc should contain something like (please check the path on yor computer, take the real *vars.sh versions not the symbolic links) source /opt/intel/composer_xe_2013.5.192/bin/compilervars.sh intel64 source /opt/intel/composer_xe_2013.5.192/mkl/bin/mklvars.sh intel64 or source /opt/intel/composer_xe_2013.5.192/mkl/bin/intel64/mklvars_intel64.sh note: Take care that you realy source the correct *vars.sh with the correct switch e.g. the directory /opt/intel/bin will contain probably links to compiler/mkl versions that you don't like to use (always latest installation I guess), therefore, check carefully were the correct *vars.sh are installed on your computer the links in /opt/intel/composer_xe_2013 or /opt/intel/composer_xe_2015 may work correctly (but I did NOT check that) note: above I used the path to the Intel tools on my computer, it might be different on yours I have both ifort and icc in /opt/intel/composer_xe_2013.5.192/bin/intel64 the name of the compilers is ifort or icc (the *.cfg files are configuration files if you like to use additional switches, this are not the compilers) for mic installation, check which *vars.sh you need, maybe you will also need something pointing to the mpi environment Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamik...@gmail.com] Gesendet: Freitag, 17. Juli 2015 09:16 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Wien2k installation problem Dear Gerhard, An ifort version, ifort.cfg is there in intel64 directory. Whether ifort and ifort.cfg are same?...Whenever, I set the path for ifort.cfg in .bashrc_profile, and after sourcing it...ifort seems to be installed as can be checked from ifort -v command in terminalHowever, when I am logging out.. log in ...ifort seems to be missing with ifort command not found in the terminal. What could be the reason? Looking forward to your suggestion in this regard. with regards, On Fri, Jul 17, 2015 at 12:43 AM, shamik chakrabarti shamik...@gmail.commailto:shamik...@gmail.com wrote: Dear Gerhard, As I have not installed the Composer_xe_2015 version to our server, I don't have any idea whether the installation of intel64 version of ifort was restricted or not, However...I can do one thing: I can install l_fcompxe_2013_sp1.1.106 to our home directory and link the path of ifort and mkl accordingly. As I have installed wien2k with this compiler previously it contains the intel64 version of ifort, we may not face any problem. At the moment, I think this could be the solution. Dear Gavin, Thank you for your suggestions. Yes I will follow those links and try to gain more knowledge of installing wien2k in PHI processor... Thank you once again. with regards, On Thu, Jul 16, 2015 at 8:47 PM, Gavin Abo gs...@crimson.ua.edumailto:gs...@crimson.ua.edu wrote: Since you say that the segmentation fault (core dumped) error occurs during the running of ifort, you might also want to ask about the error in the Intel Fortran Compiler for Linux* and Mac OS X* forum [ https://software.intel.com/en-us/forum ]. One of the Intel representatives might know if it could caused by the DPD200364057 Fortran Internal Compiler Error when compiling with -openmp or one of the other bugs listed or not listed in the 2015 Composer Edition Compilers Fixes List [ https://software.intel.com/en-us/articles/intel-composer-xe-2015-compilers-fixes-list ]. On 7/16/2015 8:50 AM, Fecher, Gerhard wrote: Dear Shamik, - what main processor does your computer have ? (It cannot be XEON PHI as this is a co-processor on some extra card) - if you compile for the XEON Phi, Wien2k will most probably not work on the main processor of your computer that is, if you compile it native for the PHI then you have to run it on the PHI check the Intel manuals and the Intel link advisor for the PHI off-load models and how to use the mic options. - the XEON PHIs are implemented since the 2013 versions (e.g. parallel_studio_xe_2013) and those have also the emt64 versions of ifort (in /opt/intel/composer_xe_2013.5.192/bin/intel64), icc, mkl (in /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64) etc. - the composer_xe_2015_090 has both, intel_64 and intel64_mic for ifort and icc (or did you restrict the installation somehow ?) (interesting I don't have a special mic directory for the mkl of xe_2015, but may be I just didn't install
Re: [Wien] Wien2k installation problem
Dear Shamik, - what main processor does your computer have ? (It cannot be XEON PHI as this is a co-processor on some extra card) - if you compile for the XEON Phi, Wien2k will most probably not work on the main processor of your computer that is, if you compile it native for the PHI then you have to run it on the PHI check the Intel manuals and the Intel link advisor for the PHI off-load models and how to use the mic options. - the XEON PHIs are implemented since the 2013 versions (e.g. parallel_studio_xe_2013) and those have also the emt64 versions of ifort (in /opt/intel/composer_xe_2013.5.192/bin/intel64), icc, mkl (in /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64) etc. - the composer_xe_2015_090 has both, intel_64 and intel64_mic for ifort and icc (or did you restrict the installation somehow ?) (interesting I don't have a special mic directory for the mkl of xe_2015, but may be I just didn't install it because the mic directory contains libraries only for native PHI programs) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamik...@gmail.com] Gesendet: Donnerstag, 16. Juli 2015 14:42 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Wien2k installation problem Dear Gerhard Gavin, The compiler ifort is available only in mic directory for composer_xe_2015.0.090, and that's why we have also set the path of mkl to mic as otherwise we are getting an error of not finding mkl libs by X86_64-K1om-linux-ld: However, after setting the path of mkl to mic, there were no such error appeared except, segmentation fault (core dumped). This error is again appeared due to ifort ( not by gcc) The appearance of error is independent of whether we have set $(FOPT) or not to Linker Flags. All the -pthread are converted to -lpthread in the OPTION However, the error segmentation fault (core dumped) is still appearing after compiling this is the only one error we are left with. Do you think that if we use some older version of compiler in which ifort is available in intel64...then the problem may be solved?... However, I have no idea that whether the older version of compiler is compatible with XEON PHI processor? Looking forward to your suggestion in this regard. with regards, On Wed, Jul 15, 2015 at 8:49 PM, Gavin Abo gs...@crimson.ua.edumailto:gs...@crimson.ua.edu wrote: Dear Gerhard and Shamik, Ok, sorry, I did not think too much into it. In siteconfig, 1) selected S specify a system and ILinux (Intel ifort compiler (12.0 and later) + mkl ) 2) selected O specify compiler options, BLAS and LAPACK, and it gave: Recommended options for system linuxifc are: Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread I knew that these recommended 64 bit settings have worked fine for me on different Linux operating systems. Until you mentioned it, I did not know that -pthread could be safely dropped from the Linker Flags. Thanks, Gavin why -pthread instead of -lpthread ? The threading library is libpthread and should be linked with -lpthread ! I remembre that I made some ten years ago the remark on that: On SUSE systems (at thae time it was 9.2 and older) one can have a very comfortable setup of the linker such that it finds the standart libraries by itself. You can check it if you remove the -pthread switch from the linker line and find that Wien2k is still linked correctly. If not then you may use ldconfig to make your linker environment more comfortable. Below I do not understand why the linker should need the compiler options (LDFLAGS:$(FOPT)) ?? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto: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 -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http
Re: [Wien] Wien2k installation problem
Dear Gerhard, As I have not installed the Composer_xe_2015 version to our server, I don't have any idea whether the installation of intel64 version of ifort was restricted or not, However...I can do one thing: I can install l_fcompxe_2013_sp1.1.106 to our home directory and link the path of ifort and mkl accordingly. As I have installed wien2k with this compiler previously it contains the intel64 version of ifort, we may not face any problem. At the moment, I think this could be the solution. Dear Gavin, Thank you for your suggestions. Yes I will follow those links and try to gain more knowledge of installing wien2k in PHI processor... Thank you once again. with regards, On Thu, Jul 16, 2015 at 8:47 PM, Gavin Abo gs...@crimson.ua.edu wrote: Since you say that the segmentation fault (core dumped) error occurs during the running of ifort, you might also want to ask about the error in the Intel Fortran Compiler for Linux* and Mac OS X* forum [ https://software.intel.com/en-us/forum ]. One of the Intel representatives might know if it could caused by the DPD200364057 Fortran Internal Compiler Error when compiling with -openmp or one of the other bugs listed or not listed in the 2015 Composer Edition Compilers Fixes List [ https://software.intel.com/en-us/articles/intel-composer-xe-2015-compilers-fixes-list ]. On 7/16/2015 8:50 AM, Fecher, Gerhard wrote: Dear Shamik, - what main processor does your computer have ? (It cannot be XEON PHI as this is a co-processor on some extra card) - if you compile for the XEON Phi, Wien2k will most probably not work on the main processor of your computer that is, if you compile it native for the PHI then you have to run it on the PHI check the Intel manuals and the Intel link advisor for the PHI off-load models and how to use the mic options. - the XEON PHIs are implemented since the 2013 versions (e.g. parallel_studio_xe_2013) and those have also the emt64 versions of ifort (in /opt/intel/composer_xe_2013.5.192/bin/intel64), icc, mkl (in /opt/intel/composer_xe_2013.5.192/mkl/lib/intel64) etc. - the composer_xe_2015_090 has both, intel_64 and intel64_mic for ifort and icc (or did you restrict the installation somehow ?) (interesting I don't have a special mic directory for the mkl of xe_2015, but may be I just didn't install it because the mic directory contains libraries only for native PHI programs) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [ wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamik...@gmail.com] Gesendet: Donnerstag, 16. Juli 2015 14:42 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Wien2k installation problem Dear Gerhard Gavin, The compiler ifort is available only in mic directory for composer_xe_2015.0.090, and that's why we have also set the path of mkl to mic as otherwise we are getting an error of not finding mkl libs by X86_64-K1om-linux-ld: However, after setting the path of mkl to mic, there were no such error appeared except, segmentation fault (core dumped). This error is again appeared due to ifort ( not by gcc) The appearance of error is independent of whether we have set $(FOPT) or not to Linker Flags. All the -pthread are converted to -lpthread in the OPTION However, the error segmentation fault (core dumped) is still appearing after compiling this is the only one error we are left with. Do you think that if we use some older version of compiler in which ifort is available in intel64...then the problem may be solved?... However, I have no idea that whether the older version of compiler is compatible with XEON PHI processor? Looking forward to your suggestion in this regard. with regards, On Wed, Jul 15, 2015 at 8:49 PM, Gavin Abo gs...@crimson.ua.edumailto: gs...@crimson.ua.edu wrote: Dear Gerhard and Shamik, Ok, sorry, I did not think too much into it. In siteconfig, 1) selected S specify a system and ILinux (Intel ifort compiler (12.0 and later) + mkl ) 2) selected O specify compiler options, BLAS and LAPACK, and it gave: Recommended options for system linuxifc are: Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
Re: [Wien] Wien2k installation problem
Hi Gavin why -pthread instead of -lpthread ? The threading library is libpthread and should be linked with -lpthread ! I remembre that I made some ten years ago the remark on that: On SUSE systems (at thae time it was 9.2 and older) one can have a very comfortable setup of the linker such that it finds the standart libraries by itself. You can check it if you remove the -pthread switch from the linker line and find that Wien2k is still linked correctly. If not then you may use ldconfig to make your linker environment more comfortable. Hi Shamik Below I do not understand why the linker should need the compiler options (LDFLAGS:$(FOPT)) ?? The path to the mkl libraries looks also not standard it seems to point on the PHI libraries, I think you should first start with a regular setup and try afterwards to make a XEON PHI version running (How many PHI's are you using in your system ? I am interested whether the PHI's make sense for Wien) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gs...@crimson.ua.edu] Gesendet: Mittwoch, 15. Juli 2015 00:50 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Wien2k installation problem You need to narrow down the cause of the segmentation fault (core dumped) error. Perhaps, in a compile.msg file, it shows what program caused the segmenation fault (ifort, gcc or icc)? If you check siteconfig's recommendation, -lpthread in LDFLAGS should be changed to -pthread. As you can see on the website at: http://wiki.rac.manchester.ac.uk/community/XeonPhi/GettingStarted/Compilation It looks like you might want to compile for just the HOST processor by adding -no-offload to your FOPT options before attempting to compile with the Xeon Phi coprocessors. On 7/14/2015 12:02 PM, shamik chakrabarti wrote: Dear Gavin and wien2k users, Sorry for the late reply to the above mail...we are trying to resolve the issues regarding the installation failure and were able to remove most of the errors after installing MSSP, as Gavin has suggested. However, we are still getting an error regarding segmentation fault, and were unable to solve this problem even after going through the mailing list and searching the net regarding this...The error appeared as below; segmentation fault (core dumped)Error 2 We are trying to install wien2k in a server with Red Hat Linux. The compiler used for the installation is composer_xe_2015.0.090. I am giving the settings of OPTION below current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback -assume buffered_io current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/mkl/lib/mic -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread We are eagerly awaiting fruitful responses. Thanks in advance. with regards, On Tue, Jul 7, 2015 at 11:31 PM, Gavin Abo gs...@crimson.ua.edumailto:gs...@crimson.ua.edu wrote: X86_64-K1om-linux-ld = I think this is a linker for Intel Xeon Phi coprocessors. As the error message says, it cannot find the X86_64-K1om-linux-ld file. I guess that you have to install a redhat package (I would expect that redhat support [ https://access.redhat.com/support/ ] would be able to tell what package needs installed ) or Intel's Manycore Platform Software Stack (MSSP) [ https://software.intel.com/en-us/articles/intel-manycore-platform-software-stack-mpss ] to get the file. I don't see anything noticeable wrong with your compile settings, but it should be better to use the recommended siteconfig settings as there are differences. For example, you don't have -assume buffered_io (or -assu buff), which can be faster [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05711.html ] and prevent NFS problems [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03171.html ]. Maybe, the segmentation fault is related to Xeon Phi coprocessors, but I don't have experience using a Xeon Phi coprocessor. On 7/7/2015 4:26 AM, shamik chakrabarti wrote: Dear wien2k users, We are trying to install wien2k in a server with Red Hat Linux. The compiler used for the installation is composer_xe_2015.0.090 Two errors were appeared during installation as being seen from compiler.msg 1) X86_64-K1om-linux-ld: No such file or directory..Error 100 2) segmentation fault (core dumped)Error 2 I am giving the settings of OPTION below
Re: [Wien] Wien2k installation problem
Dear Gerhard and Shamik, Ok, sorry, I did not think too much into it. In siteconfig, 1) selected S specify a system and ILinux (Intel ifort compiler (12.0 and later) + mkl ) 2) selected O specify compiler options, BLAS and LAPACK, and it gave: Recommended options for system linuxifc are: Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread I knew that these recommended 64 bit settings have worked fine for me on different Linux operating systems. Until you mentioned it, I did not know that -pthread could be safely dropped from the Linker Flags. Thanks, Gavin why -pthread instead of -lpthread ? The threading library is libpthread and should be linked with -lpthread ! I remembre that I made some ten years ago the remark on that: On SUSE systems (at thae time it was 9.2 and older) one can have a very comfortable setup of the linker such that it finds the standart libraries by itself. You can check it if you remove the -pthread switch from the linker line and find that Wien2k is still linked correctly. If not then you may use ldconfig to make your linker environment more comfortable. Below I do not understand why the linker should need the compiler options (LDFLAGS:$(FOPT)) ?? ___ 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 installation problem
You need to narrow down the cause of the segmentation fault (core dumped) error. Perhaps, in a compile.msg file, it shows what program caused the segmenation fault (ifort, gcc or icc)? If you check siteconfig's recommendation, -lpthread in LDFLAGS should be changed to -pthread. As you can see on the website at: http://wiki.rac.manchester.ac.uk/community/XeonPhi/GettingStarted/Compilation It looks like you might want to compile for just the HOST processor by adding -no-offload to your FOPT options before attempting to compile with the Xeon Phi coprocessors. On 7/14/2015 12:02 PM, shamik chakrabarti wrote: Dear Gavin and wien2k users, Sorry for the late reply to the above mail...we are trying to resolve the issues regarding the installation failure and were able to remove most of the errors after installing MSSP, as Gavin has suggested. However, we are still getting an error regarding segmentation fault, and were unable to solve this problem even after going through the mailing list and searching the net regarding this...The error appeared as below; segmentation fault (core dumped)Error 2 We are trying to install wien2k in a server with Red Hat Linux. The compiler used for the installation is composer_xe_2015.0.090. I am giving the settings of OPTION below current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback -assume buffered_io current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/mkl/lib/mic -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread We are eagerly awaiting fruitful responses. Thanks in advance. with regards, On Tue, Jul 7, 2015 at 11:31 PM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: X86_64-K1om-linux-ld = I think this is a linker for Intel Xeon Phi coprocessors. As the error message says, it cannot find the X86_64-K1om-linux-ld file. I guess that you have to install a redhat package (I would expect that redhat support [ https://access.redhat.com/support/ ] would be able to tell what package needs installed ) or Intel's Manycore Platform Software Stack (MSSP) [ https://software.intel.com/en-us/articles/intel-manycore-platform-software-stack-mpss ] to get the file. I don't see anything noticeable wrong with your compile settings, but it should be better to use the recommended siteconfig settings as there are differences. For example, you don't have -assume buffered_io (or -assu buff), which can be faster [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05711.html ] and prevent NFS problems [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03171.html ]. Maybe, the segmentation fault is related to Xeon Phi coprocessors, but I don't have experience using a Xeon Phi coprocessor. On 7/7/2015 4:26 AM, shamik chakrabarti wrote: Dear wien2k users, We are trying to install wien2k in a server with Red Hat Linux. The compiler used for the installation is composer_xe_2015.0.090 Two errors were appeared during installation as being seen from compiler.msg 1) X86_64-K1om-linux-ld: No such file or directory..Error 100 2) segmentation fault (core dumped)Error 2 I am giving the settings of OPTION below current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread Any response in this regard will be helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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 installation problem
Dear Gavin and wien2k users, Sorry for the late reply to the above mail...we are trying to resolve the issues regarding the installation failure and were able to remove most of the errors after installing MSSP, as Gavin has suggested. However, we are still getting an error regarding segmentation fault, and were unable to solve this problem even after going through the mailing list and searching the net regarding this...The error appeared as below; segmentation fault (core dumped)Error 2 We are trying to install wien2k in a server with Red Hat Linux. The compiler used for the installation is composer_xe_2015.0.090. I am giving the settings of OPTION below current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback -assume buffered_io current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/mkl/lib/mic -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread We are eagerly awaiting fruitful responses. Thanks in advance. with regards, On Tue, Jul 7, 2015 at 11:31 PM, Gavin Abo gs...@crimson.ua.edu wrote: X86_64-K1om-linux-ld = I think this is a linker for Intel Xeon Phi coprocessors. As the error message says, it cannot find the X86_64-K1om-linux-ld file. I guess that you have to install a redhat package (I would expect that redhat support [ https://access.redhat.com/support/ ] would be able to tell what package needs installed ) or Intel's Manycore Platform Software Stack (MSSP) [ https://software.intel.com/en-us/articles/intel-manycore-platform-software-stack-mpss ] to get the file. I don't see anything noticeable wrong with your compile settings, but it should be better to use the recommended siteconfig settings as there are differences. For example, you don't have -assume buffered_io (or -assu buff), which can be faster [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05711.html ] and prevent NFS problems [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03171.html ]. Maybe, the segmentation fault is related to Xeon Phi coprocessors, but I don't have experience using a Xeon Phi coprocessor. On 7/7/2015 4:26 AM, shamik chakrabarti wrote: Dear wien2k users, We are trying to install wien2k in a server with Red Hat Linux. The compiler used for the installation is composer_xe_2015.0.090 Two errors were appeared during installation as being seen from compiler.msg 1) X86_64-K1om-linux-ld: No such file or directory..Error 100 2) segmentation fault (core dumped)Error 2 I am giving the settings of OPTION below current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread Any response in this regard will be helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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 -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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 installation problem
X86_64-K1om-linux-ld = I think this is a linker for Intel Xeon Phi coprocessors. As the error message says, it cannot find the X86_64-K1om-linux-ld file. I guess that you have to install a redhat package (I would expect that redhat support [ https://access.redhat.com/support/ ] would be able to tell what package needs installed ) or Intel's Manycore Platform Software Stack (MSSP) [ https://software.intel.com/en-us/articles/intel-manycore-platform-software-stack-mpss ] to get the file. I don't see anything noticeable wrong with your compile settings, but it should be better to use the recommended siteconfig settings as there are differences. For example, you don't have -assume buffered_io (or -assu buff), which can be faster [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05711.html ] and prevent NFS problems [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03171.html ]. Maybe, the segmentation fault is related to Xeon Phi coprocessors, but I don't have experience using a Xeon Phi coprocessor. On 7/7/2015 4:26 AM, shamik chakrabarti wrote: Dear wien2k users, We are trying to install wien2k in a server with Red Hat Linux. The compiler used for the installation is composer_xe_2015.0.090 Two errors were appeared during installation as being seen from compiler.msg 1) X86_64-K1om-linux-ld: No such file or directory..Error 100 2) segmentation fault (core dumped)Error 2 I am giving the settings of OPTION below current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread Any response in this regard will be helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Wien2k installation problem
Dear wien2k users, We are trying to install wien2k in a server with Red Hat Linux. The compiler used for the installation is composer_xe_2015.0.090 Two errors were appeared during installation as being seen from compiler.msg 1) X86_64-K1om-linux-ld: No such file or directory..Error 100 2) segmentation fault (core dumped)Error 2 I am giving the settings of OPTION below current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread Any response in this regard will be helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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 installation problem on IBM Power 7
Hello Jianxin, The qmix8.F error was still present when I compiled version 13 on AIX 7.1. I also changed these manually. With version 14 of xlf90, I did not see the loop error that you mentioned, however, I did see it with version 11 of xlf90 on AIX 6.1. I did not use -qalign or -qstrict. Maybe try without these? Also I recommend using the most aggressive optimization, O5. Testing the benchmark in serial it seems to have a significant benefit. The '' issue is still present in W2k13 for the SRC_hf files (several). I added these manually. There are several other issues getting W2k to run in the AIX environment. A standard linux bc command and sleep command, for example. These can be installed with rpms. There is an issue with ESSL/Lapack naming of libraries that affects the mixer, so you should link lapack first (for the mixer only). Oliver On Wed, Jul 31, 2013 at 9:52 PM, Gavin Abo gs...@crimson.ua.edu wrote: Try changing (/1:nr/) to (/ (i,i=1,nr) /) I believe the later is a more standard equivalent syntax. On 7/31/2013 9:15 PM, Zhu, Jianxin wrote: Hi Peter and Wien2k Users, When I install wien2k on a IBM Power 7 unit with xlf90_r etc., I see the following compilation errors --- 1. In the more recent version like 12.1, a qmix8.F and SRC_hf folder are added to the package For qmix8.F, the error comes at lines like write(21,2121),XUSE,' due to touching spheres' So I manually changed it to write(21,2121) XUSE,' due to touching spheres' 2. In the subdirectory of SRC_hf, the symptom of the error is xlf90_r -O3 -qalign -qstrict -q64 -qarch=auto -c calc_rhovalvxsl_tmp_.F calc_rhovalvxsl_tmp_.F, line 25.48: 1515-019 (S) Syntax is incorrect. corresponding to the source line r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/1:nr/))-1d0)) I know that this way of coding is quite simpler but is not necessarily application to all compilers. For IBM XLF, can you suggest some option to recognize the above coding style? Otherwise, I will have to change it manually to a do-loop. Also, for the continuation of one line, for some executable statements, I need to provide a second sign like if ((nonself .eqv. .false.) .and. (diaghf .eqv. .false.)) write(21,'(:CCESUM: ,1x,f22.9,3X,(Ry))') ccesum --- if ((nonself .eqv. .false.) .and. (diaghf .eqv. .false.)) write(21,'(:CCESUM: ,1x,f22.9,3X,(Ry))') ccesum There are a lot of places ,where I have to do this. Is there a simple option for me to avoid manually changing the code? Thanks for sharing your experience. Cheers, Jianxin ___ 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 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 installation problem
Dear Wien2k users, I am trying to install wien2k in a system havinf linux Fedora 10. After doing the steps: (1) tar -xvf WIEN2k_08.tar (2) gunzip *.gz (3) chmod +x ./expand_lapw when I type the next step : ./expand_lapw it appears as : *bash: ./expand_lapw: /bin/csh: bad interpreter: No such file or directory* * * *and I am not able to proceed any further. In this regard any help will be greatly appreciated. Thanks in advance.* * * *with regards, *-- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100827/e1216da7/attachment.htm
