[gmx-users] ERROR IN EXECUTION ---GMX
Hi, I am using GROMACS: gmx, VERSION 5.0 Executable: /usr/local/gromacs/bin/gmx Library dir: /usr/local/gromacs/share/gromacs/top However, when I execute it, I get gmx: error while loading shared libraries: libfftw3f.so.3: cannot open shared object file: No such file or directory Should we install libfftw files separately? How to do it? Thanks, Neha -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] ERROR IN EXECUTION ---GMX
Hi, You need to provide path for the lib files Open the folders and find the locations for these files and add it to .bashrc. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] ERROR IN EXECUTION ---GMX
Hi, Thank you very much for the reply. I went to the lib files.. They contain libmd.la libmd.a libgmxpreprocess.la libgmxpreprocess.a libgmxana.la libgmxana.a libgmx.la libgmx.a Nowhere, libfftw3f.so.3 was found. Hence, I am confused. Can someone please help me? Thanks, Neha On Mon, Aug 28, 2017 at 10:47 AM, Nikhil Maroli wrote: > Hi, > > You need to provide path for the lib files > Open the folders and find the locations for these files and add it to > .bashrc. > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/ > Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] ERROR IN EXECUTION ---GMX
Neha, Which OS you're using? it might be in /usr/local/bin or /usr/bin or may be again inside x86_64-linux-gnu something like that, and add it as export LD_LIBRARY_PATH=/usr/local/bin OR check with echo command: echo $PATH I hope all the packages are up to date. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] ERROR IN EXECUTION ---GMX
Hi, I gave these commands initially PATH=$PATH:"/usr/local/gromacs/bin/" (this mentions path to gmx) LD_LIBRARY_PATH=$LD_LIBRARY_PATH:"/usr/local/gromacs/share/gromacs/top" For that, I got the response, gmx: error while loading shared libraries: libfftw3f.so.3: cannot open shared object file: No such file or directory I went through "lib" folder (had mentioned its contents above) and lib64 which contains libgromacs.so.0.0.0 Thanks, Neha -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] ERROR IN EXECUTION ---GMX
If you are using linux and gromacs is installed in /user/local/bin check these steps vi ~/.bashrc in the last line of the file add source /usr/local/bin/GMXRC and save this. On Mon, Aug 28, 2017 at 12:08 PM, Neha Gupta wrote: > Hi, > > I gave these commands initially > > PATH=$PATH:"/usr/local/gromacs/bin/" (this mentions path to gmx) > > LD_LIBRARY_PATH=$LD_LIBRARY_PATH:"/usr/local/gromacs/share/gromacs/top" > > For that, I got the response, > > gmx: error while loading shared libraries: libfftw3f.so.3: cannot open > shared object file: No such file or directory > > I went through "lib" folder (had mentioned its contents above) and lib64 > which contains libgromacs.so.0.0.0 > > > Thanks, > Neha > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/ > Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.