Re: [gmx-users] Installation error
Hi, No. You said you have fftw 3.3.7 so just let the cmake you have use it :-) Mark On Sat, Mar 24, 2018, 18:49 ali akgünwrote: > Should i use another version of cmake ? > On Sat, Mar 24, 2018 at 3:05 PM, Mark Abraham > wrote: > > > Hi, > > > > If you have fftw 3.3.7, then you don't need to ask the GROMACS build > system > > to download and build fftw for you. The error is suggesting that the > issue > > is that your CMake build wasn't configured to be able to do the download > > that your asking GROMACS to ask CMake to do. > > > > Mark > > > > On Sat, Mar 24, 2018, 12:28 ali akgün wrote: > > > > > Hello, > > > > > > I got an error in gromacs-5.0.7 installiation cmake part. > > > > > > My error is: > > > > > > > > > Scanning dependencies of target fftwBuild > > > Scanning dependencies of target mdrun_objlib > > > Scanning dependencies of target view_objlib > > > [ 0%] Performing pre-download step for 'fftwBuild' > > > [ 0%] Creating directories for 'fftwBuild' > > > -- downloading... > > > src='http://www.fftw.org/fftw-3.3.3.tar.gz' > > > > > > dest='/home/ali/Downloads/gromacs-5.0.7/build/src/ > > contrib/fftw/fftw.tar.gz' > > > CMake Error at fftw-download.cmake:9 (file): > > > file DOWNLOAD not supported by bootstrap cmake. > > > > > > > > > src/contrib/fftw/CMakeFiles/fftwBuild.dir/build.make:119: recipe for > > target > > > > > > 'src/contrib/fftw/fftwBuild-prefix/src/fftwBuild-stamp/ > > fftwBuild-pre-download' > > > failed > > > make[2]: *** > > > > > > [src/contrib/fftw/fftwBuild-prefix/src/fftwBuild-stamp/ > > fftwBuild-pre-download] > > > Error 1 > > > make[2]: *** Waiting for unfinished jobs > > > CMakeFiles/Makefile2:1124: recipe for target > > > 'src/contrib/fftw/CMakeFiles/fftwBuild.dir/all' failed > > > make[1]: *** [src/contrib/fftw/CMakeFiles/fftwBuild.dir/all] Error 2 > > > make[1]: *** Waiting for unfinished jobs > > > [ 1%] Building CXX object > > > src/programs/CMakeFiles/view_objlib.dir/view/view.cpp.o > > > [ 1%] Built target view_objlib > > > [ 1%] Building C object > > > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/md.c.o > > > [ 2%] Building C object > > > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/membed.c.o > > > [ 2%] Building C object > > > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/pme_loadbal.c.o > > > [ 2%] Building C object > > > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/repl_ex.c.o > > > [ 2%] Building CXX object > > > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o > > > [ 2%] Building C object > > > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/runner.c.o > > > [ 2%] Built target mdrun_objlib > > > Makefile:162: recipe for target 'all' failed > > > make: *** [all] Error 2 > > > > > > > > > How to fix this error? > > > > > > Cmake version is 3.11.0 > > > FFTW version is 3.3.7 > > > > > > Thank you. > > > -- > > > 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. > -- > 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] Installation error
Should i use another version of cmake ? On Sat, Mar 24, 2018 at 3:05 PM, Mark Abrahamwrote: > Hi, > > If you have fftw 3.3.7, then you don't need to ask the GROMACS build system > to download and build fftw for you. The error is suggesting that the issue > is that your CMake build wasn't configured to be able to do the download > that your asking GROMACS to ask CMake to do. > > Mark > > On Sat, Mar 24, 2018, 12:28 ali akgün wrote: > > > Hello, > > > > I got an error in gromacs-5.0.7 installiation cmake part. > > > > My error is: > > > > > > Scanning dependencies of target fftwBuild > > Scanning dependencies of target mdrun_objlib > > Scanning dependencies of target view_objlib > > [ 0%] Performing pre-download step for 'fftwBuild' > > [ 0%] Creating directories for 'fftwBuild' > > -- downloading... > > src='http://www.fftw.org/fftw-3.3.3.tar.gz' > > > > dest='/home/ali/Downloads/gromacs-5.0.7/build/src/ > contrib/fftw/fftw.tar.gz' > > CMake Error at fftw-download.cmake:9 (file): > > file DOWNLOAD not supported by bootstrap cmake. > > > > > > src/contrib/fftw/CMakeFiles/fftwBuild.dir/build.make:119: recipe for > target > > > > 'src/contrib/fftw/fftwBuild-prefix/src/fftwBuild-stamp/ > fftwBuild-pre-download' > > failed > > make[2]: *** > > > > [src/contrib/fftw/fftwBuild-prefix/src/fftwBuild-stamp/ > fftwBuild-pre-download] > > Error 1 > > make[2]: *** Waiting for unfinished jobs > > CMakeFiles/Makefile2:1124: recipe for target > > 'src/contrib/fftw/CMakeFiles/fftwBuild.dir/all' failed > > make[1]: *** [src/contrib/fftw/CMakeFiles/fftwBuild.dir/all] Error 2 > > make[1]: *** Waiting for unfinished jobs > > [ 1%] Building CXX object > > src/programs/CMakeFiles/view_objlib.dir/view/view.cpp.o > > [ 1%] Built target view_objlib > > [ 1%] Building C object > > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/md.c.o > > [ 2%] Building C object > > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/membed.c.o > > [ 2%] Building C object > > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/pme_loadbal.c.o > > [ 2%] Building C object > > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/repl_ex.c.o > > [ 2%] Building CXX object > > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o > > [ 2%] Building C object > > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/runner.c.o > > [ 2%] Built target mdrun_objlib > > Makefile:162: recipe for target 'all' failed > > make: *** [all] Error 2 > > > > > > How to fix this error? > > > > Cmake version is 3.11.0 > > FFTW version is 3.3.7 > > > > Thank you. > > -- > > 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. -- 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] Installation error
Hi, If you have fftw 3.3.7, then you don't need to ask the GROMACS build system to download and build fftw for you. The error is suggesting that the issue is that your CMake build wasn't configured to be able to do the download that your asking GROMACS to ask CMake to do. Mark On Sat, Mar 24, 2018, 12:28 ali akgünwrote: > Hello, > > I got an error in gromacs-5.0.7 installiation cmake part. > > My error is: > > > Scanning dependencies of target fftwBuild > Scanning dependencies of target mdrun_objlib > Scanning dependencies of target view_objlib > [ 0%] Performing pre-download step for 'fftwBuild' > [ 0%] Creating directories for 'fftwBuild' > -- downloading... > src='http://www.fftw.org/fftw-3.3.3.tar.gz' > > dest='/home/ali/Downloads/gromacs-5.0.7/build/src/contrib/fftw/fftw.tar.gz' > CMake Error at fftw-download.cmake:9 (file): > file DOWNLOAD not supported by bootstrap cmake. > > > src/contrib/fftw/CMakeFiles/fftwBuild.dir/build.make:119: recipe for target > > 'src/contrib/fftw/fftwBuild-prefix/src/fftwBuild-stamp/fftwBuild-pre-download' > failed > make[2]: *** > > [src/contrib/fftw/fftwBuild-prefix/src/fftwBuild-stamp/fftwBuild-pre-download] > Error 1 > make[2]: *** Waiting for unfinished jobs > CMakeFiles/Makefile2:1124: recipe for target > 'src/contrib/fftw/CMakeFiles/fftwBuild.dir/all' failed > make[1]: *** [src/contrib/fftw/CMakeFiles/fftwBuild.dir/all] Error 2 > make[1]: *** Waiting for unfinished jobs > [ 1%] Building CXX object > src/programs/CMakeFiles/view_objlib.dir/view/view.cpp.o > [ 1%] Built target view_objlib > [ 1%] Building C object > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/md.c.o > [ 2%] Building C object > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/membed.c.o > [ 2%] Building C object > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/pme_loadbal.c.o > [ 2%] Building C object > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/repl_ex.c.o > [ 2%] Building CXX object > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o > [ 2%] Building C object > src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/runner.c.o > [ 2%] Built target mdrun_objlib > Makefile:162: recipe for target 'all' failed > make: *** [all] Error 2 > > > How to fix this error? > > Cmake version is 3.11.0 > FFTW version is 3.3.7 > > Thank you. > -- > 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.
[gmx-users] Installation error
Hello, I got an error in gromacs-5.0.7 installiation cmake part. My error is: Scanning dependencies of target fftwBuild Scanning dependencies of target mdrun_objlib Scanning dependencies of target view_objlib [ 0%] Performing pre-download step for 'fftwBuild' [ 0%] Creating directories for 'fftwBuild' -- downloading... src='http://www.fftw.org/fftw-3.3.3.tar.gz' dest='/home/ali/Downloads/gromacs-5.0.7/build/src/contrib/fftw/fftw.tar.gz' CMake Error at fftw-download.cmake:9 (file): file DOWNLOAD not supported by bootstrap cmake. src/contrib/fftw/CMakeFiles/fftwBuild.dir/build.make:119: recipe for target 'src/contrib/fftw/fftwBuild-prefix/src/fftwBuild-stamp/fftwBuild-pre-download' failed make[2]: *** [src/contrib/fftw/fftwBuild-prefix/src/fftwBuild-stamp/fftwBuild-pre-download] Error 1 make[2]: *** Waiting for unfinished jobs CMakeFiles/Makefile2:1124: recipe for target 'src/contrib/fftw/CMakeFiles/fftwBuild.dir/all' failed make[1]: *** [src/contrib/fftw/CMakeFiles/fftwBuild.dir/all] Error 2 make[1]: *** Waiting for unfinished jobs [ 1%] Building CXX object src/programs/CMakeFiles/view_objlib.dir/view/view.cpp.o [ 1%] Built target view_objlib [ 1%] Building C object src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/md.c.o [ 2%] Building C object src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/membed.c.o [ 2%] Building C object src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/pme_loadbal.c.o [ 2%] Building C object src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/repl_ex.c.o [ 2%] Building CXX object src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o [ 2%] Building C object src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/runner.c.o [ 2%] Built target mdrun_objlib Makefile:162: recipe for target 'all' failed make: *** [all] Error 2 How to fix this error? Cmake version is 3.11.0 FFTW version is 3.3.7 Thank you. -- 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] installation error
Hi, Your CMake installation is broken. You should probably install it again, depending how you did it last time. Mark On Wed, Mar 21, 2018, 16:39 ali akgünwrote: > Hello, > > I got an error in gromacs-5.1.5 installiation cmake part. > > My error is: > > *** glibc detected *** cmake: free(): invalid pointer: 0x009f241d > *** > > How to fix this error? > > Thank you. > -- > 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.
[gmx-users] installation error
Hello, I got an error in gromacs-5.1.5 installiation cmake part. My error is: *** glibc detected *** cmake: free(): invalid pointer: 0x009f241d *** How to fix this error? Thank you. -- 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] installation error gromacs-imd
Thanks Mark... Pada tanggal 9 Jun 2016 18.58, "Mark Abraham"menulis: > Hi, > > Please use a released version of GROMACS and don't smash your OS by running > make with sudo. Then we can consider problems that may arise :-) > > Mark > > On Thu, 9 Jun 2016 11:30 Andrian Saputra wrote: > > > Hi..May be its not a gromacs master.. > > But i think there is no problem with source > > Pada tanggal 9 Jun 2016 15.48, "Kutzner, Carsten" > > menulis: > > > > > > > > > On 09 Jun 2016, at 09:33, Andrian Saputra > > > wrote: > > > > > > > > Hi,, > > > > > > > > Ya i hve tried to install version 5.0 and all compilation is ok... > but > > i > > > > familiar with version 4.5, 4.6... version 5.0 need some changes in > mdp > > > > file... > > > But isn't this the master version of GROMACS that you tried to compile? > > > For that version you will probably have to do some more adaptations of > > > your .mdp file. > > > > > > There is no IMD for 4.5 and 4.6, you will need to use 5.0 or later. > > > > > > Carsten > > > > > > > > > > > Do you have idea about the error ?? > > > > > > > > Thank you > > > > Pada tanggal 9 Jun 2016 14.16, "Kutzner, Carsten" > > > menulis: > > > > > > > >> Hi, > > > >> > > > >> the error message you see has nothing to do with IMD. Have you tried > > > >> to install a Gromacs 5.0 or 5.1 or 2016 version? These should all > > > >> work out of the box with IMD. > > > >> > > > >> Best, > > > >> Carsten > > > >> > > > >> > > > >>> On 09 Jun 2016, at 04:35, Andrian Saputra > > > >> wrote: > > > >>> > > > >>> Dear gromacs users > > > >>> > > > >>> i was trying to install gromacs-imd that was developed by Martin > > > Hoefling > > > >>> http://www.mpibpc.mpg.de/grubmueller/interactivemd > > > >>> > > > >>> all configuration is ok with this command: > > > >>> > > > >>> CC=$HOME/software/openmpi/bin/mpicc > > > >>> CXX=$HOME/software/openmpi/bin/mpicxx > > > >>> F77=$HOME/software/openmpi/bin/mpif77 > > > >>> F90=$HOME/software/openmpi/bin/mpif90 > > > >>> > > CMAKE_PREFIX_PATH=$HOME/software/fftw-3.3/build:$HOME/software/openmpi > > > >>> > > > >> > > > > > > CMAKE_LIBRARY_PATH=$HOME/software/fftw-3.3/build/lib:$HOME/software/openmpi/lib > > > >>> > > > >>> > > > >> > > > > > > CMAKE_INCLUDE_PATH=$HOME/software/fftw-3.3/build/include:$HOME/software/openmpi/include > > > >>> > > > >>> cmake .. -DGMX_MPI=ON -DGMX_DOUBLE=ON > > > >>> -DCMAKE_INSTALL_PREFIX=$HOME/software/gromacs > -DGMX_INTERNAL_BOOST=ON > > > >>> -DGMX_QMMM_PROGRAM=ORCA > > > >>> -DFFTW_LIBRARY=$HOME/software/fftw-3.3/build/lib/libfftw3.a > -Wno-dev > > > >>> > > > >>> after i execute sudo make -j4, i got this error message: > > > >>> > > > >>> > > > >> > > > > > > /home/pkimia/software/gromacs-master-imd/src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/kernelutil_x86_avx_256_double.h:332:30: > > > >>> error: incompatible type for argument 1 of ‘gmx_mm256_set_m128’ > > > >>>*z3 = gmx_mm256_set_m128(tz,tz); > > > >>> . > > > >>> . > > > >>> . > > > >>> .bla bla bla... > > > >>> src/gromacs/CMakeFiles/libgromacs.dir/build.make:8774: recipe for > > > target > > > >>> > > > >> > > > > > > 'src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o' > > > >>> failed > > > >>> make[2]: *** > > > >>> > > > >> > > > > > > [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o] > > > >>> Error 1 > > > >>> CMakeFiles/Makefile2:1586: recipe for target > > > >>> 'src/gromacs/CMakeFiles/libgromacs.dir/all' failed > > > >>> make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2 > > > >>> Makefile:160: recipe for target 'all' failed > > > >>> make: *** [all] Error 2 > > > >>> > > > >>> > > > >>> anyone can suggest me to solve this errro ? thank you so much > > > >>> -- > > > >>> -- > > > >>> 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. > > > > -- > > > > Gromacs Users mailing list > > > > > > >
Re: [gmx-users] installation error gromacs-imd
Hi, Please use a released version of GROMACS and don't smash your OS by running make with sudo. Then we can consider problems that may arise :-) Mark On Thu, 9 Jun 2016 11:30 Andrian Saputrawrote: > Hi..May be its not a gromacs master.. > But i think there is no problem with source > Pada tanggal 9 Jun 2016 15.48, "Kutzner, Carsten" > menulis: > > > > > > On 09 Jun 2016, at 09:33, Andrian Saputra > > wrote: > > > > > > Hi,, > > > > > > Ya i hve tried to install version 5.0 and all compilation is ok... but > i > > > familiar with version 4.5, 4.6... version 5.0 need some changes in mdp > > > file... > > But isn't this the master version of GROMACS that you tried to compile? > > For that version you will probably have to do some more adaptations of > > your .mdp file. > > > > There is no IMD for 4.5 and 4.6, you will need to use 5.0 or later. > > > > Carsten > > > > > > > > Do you have idea about the error ?? > > > > > > Thank you > > > Pada tanggal 9 Jun 2016 14.16, "Kutzner, Carsten" > > menulis: > > > > > >> Hi, > > >> > > >> the error message you see has nothing to do with IMD. Have you tried > > >> to install a Gromacs 5.0 or 5.1 or 2016 version? These should all > > >> work out of the box with IMD. > > >> > > >> Best, > > >> Carsten > > >> > > >> > > >>> On 09 Jun 2016, at 04:35, Andrian Saputra > > >> wrote: > > >>> > > >>> Dear gromacs users > > >>> > > >>> i was trying to install gromacs-imd that was developed by Martin > > Hoefling > > >>> http://www.mpibpc.mpg.de/grubmueller/interactivemd > > >>> > > >>> all configuration is ok with this command: > > >>> > > >>> CC=$HOME/software/openmpi/bin/mpicc > > >>> CXX=$HOME/software/openmpi/bin/mpicxx > > >>> F77=$HOME/software/openmpi/bin/mpif77 > > >>> F90=$HOME/software/openmpi/bin/mpif90 > > >>> > CMAKE_PREFIX_PATH=$HOME/software/fftw-3.3/build:$HOME/software/openmpi > > >>> > > >> > > > CMAKE_LIBRARY_PATH=$HOME/software/fftw-3.3/build/lib:$HOME/software/openmpi/lib > > >>> > > >>> > > >> > > > CMAKE_INCLUDE_PATH=$HOME/software/fftw-3.3/build/include:$HOME/software/openmpi/include > > >>> > > >>> cmake .. -DGMX_MPI=ON -DGMX_DOUBLE=ON > > >>> -DCMAKE_INSTALL_PREFIX=$HOME/software/gromacs -DGMX_INTERNAL_BOOST=ON > > >>> -DGMX_QMMM_PROGRAM=ORCA > > >>> -DFFTW_LIBRARY=$HOME/software/fftw-3.3/build/lib/libfftw3.a -Wno-dev > > >>> > > >>> after i execute sudo make -j4, i got this error message: > > >>> > > >>> > > >> > > > /home/pkimia/software/gromacs-master-imd/src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/kernelutil_x86_avx_256_double.h:332:30: > > >>> error: incompatible type for argument 1 of ‘gmx_mm256_set_m128’ > > >>>*z3 = gmx_mm256_set_m128(tz,tz); > > >>> . > > >>> . > > >>> . > > >>> .bla bla bla... > > >>> src/gromacs/CMakeFiles/libgromacs.dir/build.make:8774: recipe for > > target > > >>> > > >> > > > 'src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o' > > >>> failed > > >>> make[2]: *** > > >>> > > >> > > > [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o] > > >>> Error 1 > > >>> CMakeFiles/Makefile2:1586: recipe for target > > >>> 'src/gromacs/CMakeFiles/libgromacs.dir/all' failed > > >>> make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2 > > >>> Makefile:160: recipe for target 'all' failed > > >>> make: *** [all] Error 2 > > >>> > > >>> > > >>> anyone can suggest me to solve this errro ? thank you so much > > >>> -- > > >>> -- > > >>> 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. > > > -- > > > 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
Re: [gmx-users] installation error gromacs-imd
Hi..May be its not a gromacs master.. But i think there is no problem with source Pada tanggal 9 Jun 2016 15.48, "Kutzner, Carsten"menulis: > > > On 09 Jun 2016, at 09:33, Andrian Saputra > wrote: > > > > Hi,, > > > > Ya i hve tried to install version 5.0 and all compilation is ok... but i > > familiar with version 4.5, 4.6... version 5.0 need some changes in mdp > > file... > But isn't this the master version of GROMACS that you tried to compile? > For that version you will probably have to do some more adaptations of > your .mdp file. > > There is no IMD for 4.5 and 4.6, you will need to use 5.0 or later. > > Carsten > > > > > Do you have idea about the error ?? > > > > Thank you > > Pada tanggal 9 Jun 2016 14.16, "Kutzner, Carsten" > menulis: > > > >> Hi, > >> > >> the error message you see has nothing to do with IMD. Have you tried > >> to install a Gromacs 5.0 or 5.1 or 2016 version? These should all > >> work out of the box with IMD. > >> > >> Best, > >> Carsten > >> > >> > >>> On 09 Jun 2016, at 04:35, Andrian Saputra > >> wrote: > >>> > >>> Dear gromacs users > >>> > >>> i was trying to install gromacs-imd that was developed by Martin > Hoefling > >>> http://www.mpibpc.mpg.de/grubmueller/interactivemd > >>> > >>> all configuration is ok with this command: > >>> > >>> CC=$HOME/software/openmpi/bin/mpicc > >>> CXX=$HOME/software/openmpi/bin/mpicxx > >>> F77=$HOME/software/openmpi/bin/mpif77 > >>> F90=$HOME/software/openmpi/bin/mpif90 > >>> CMAKE_PREFIX_PATH=$HOME/software/fftw-3.3/build:$HOME/software/openmpi > >>> > >> > CMAKE_LIBRARY_PATH=$HOME/software/fftw-3.3/build/lib:$HOME/software/openmpi/lib > >>> > >>> > >> > CMAKE_INCLUDE_PATH=$HOME/software/fftw-3.3/build/include:$HOME/software/openmpi/include > >>> > >>> cmake .. -DGMX_MPI=ON -DGMX_DOUBLE=ON > >>> -DCMAKE_INSTALL_PREFIX=$HOME/software/gromacs -DGMX_INTERNAL_BOOST=ON > >>> -DGMX_QMMM_PROGRAM=ORCA > >>> -DFFTW_LIBRARY=$HOME/software/fftw-3.3/build/lib/libfftw3.a -Wno-dev > >>> > >>> after i execute sudo make -j4, i got this error message: > >>> > >>> > >> > /home/pkimia/software/gromacs-master-imd/src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/kernelutil_x86_avx_256_double.h:332:30: > >>> error: incompatible type for argument 1 of ‘gmx_mm256_set_m128’ > >>>*z3 = gmx_mm256_set_m128(tz,tz); > >>> . > >>> . > >>> . > >>> .bla bla bla... > >>> src/gromacs/CMakeFiles/libgromacs.dir/build.make:8774: recipe for > target > >>> > >> > 'src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o' > >>> failed > >>> make[2]: *** > >>> > >> > [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o] > >>> Error 1 > >>> CMakeFiles/Makefile2:1586: recipe for target > >>> 'src/gromacs/CMakeFiles/libgromacs.dir/all' failed > >>> make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2 > >>> Makefile:160: recipe for target 'all' failed > >>> make: *** [all] Error 2 > >>> > >>> > >>> anyone can suggest me to solve this errro ? thank you so much > >>> -- > >>> -- > >>> 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. > > -- > > 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. -- 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
Re: [gmx-users] installation error gromacs-imd
> On 09 Jun 2016, at 09:33, Andrian Saputrawrote: > > Hi,, > > Ya i hve tried to install version 5.0 and all compilation is ok... but i > familiar with version 4.5, 4.6... version 5.0 need some changes in mdp > file... But isn't this the master version of GROMACS that you tried to compile? For that version you will probably have to do some more adaptations of your .mdp file. There is no IMD for 4.5 and 4.6, you will need to use 5.0 or later. Carsten > > Do you have idea about the error ?? > > Thank you > Pada tanggal 9 Jun 2016 14.16, "Kutzner, Carsten" menulis: > >> Hi, >> >> the error message you see has nothing to do with IMD. Have you tried >> to install a Gromacs 5.0 or 5.1 or 2016 version? These should all >> work out of the box with IMD. >> >> Best, >> Carsten >> >> >>> On 09 Jun 2016, at 04:35, Andrian Saputra >> wrote: >>> >>> Dear gromacs users >>> >>> i was trying to install gromacs-imd that was developed by Martin Hoefling >>> http://www.mpibpc.mpg.de/grubmueller/interactivemd >>> >>> all configuration is ok with this command: >>> >>> CC=$HOME/software/openmpi/bin/mpicc >>> CXX=$HOME/software/openmpi/bin/mpicxx >>> F77=$HOME/software/openmpi/bin/mpif77 >>> F90=$HOME/software/openmpi/bin/mpif90 >>> CMAKE_PREFIX_PATH=$HOME/software/fftw-3.3/build:$HOME/software/openmpi >>> >> CMAKE_LIBRARY_PATH=$HOME/software/fftw-3.3/build/lib:$HOME/software/openmpi/lib >>> >>> >> CMAKE_INCLUDE_PATH=$HOME/software/fftw-3.3/build/include:$HOME/software/openmpi/include >>> >>> cmake .. -DGMX_MPI=ON -DGMX_DOUBLE=ON >>> -DCMAKE_INSTALL_PREFIX=$HOME/software/gromacs -DGMX_INTERNAL_BOOST=ON >>> -DGMX_QMMM_PROGRAM=ORCA >>> -DFFTW_LIBRARY=$HOME/software/fftw-3.3/build/lib/libfftw3.a -Wno-dev >>> >>> after i execute sudo make -j4, i got this error message: >>> >>> >> /home/pkimia/software/gromacs-master-imd/src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/kernelutil_x86_avx_256_double.h:332:30: >>> error: incompatible type for argument 1 of ‘gmx_mm256_set_m128’ >>>*z3 = gmx_mm256_set_m128(tz,tz); >>> . >>> . >>> . >>> .bla bla bla... >>> src/gromacs/CMakeFiles/libgromacs.dir/build.make:8774: recipe for target >>> >> 'src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o' >>> failed >>> make[2]: *** >>> >> [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o] >>> Error 1 >>> CMakeFiles/Makefile2:1586: recipe for target >>> 'src/gromacs/CMakeFiles/libgromacs.dir/all' failed >>> make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2 >>> Makefile:160: recipe for target 'all' failed >>> make: *** [all] Error 2 >>> >>> >>> anyone can suggest me to solve this errro ? thank you so much >>> -- >>> -- >>> 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. > -- > 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] installation error gromacs-imd
Hi,, Ya i hve tried to install version 5.0 and all compilation is ok... but i familiar with version 4.5, 4.6... version 5.0 need some changes in mdp file... Do you have idea about the error ?? Thank you Pada tanggal 9 Jun 2016 14.16, "Kutzner, Carsten"menulis: > Hi, > > the error message you see has nothing to do with IMD. Have you tried > to install a Gromacs 5.0 or 5.1 or 2016 version? These should all > work out of the box with IMD. > > Best, > Carsten > > > > On 09 Jun 2016, at 04:35, Andrian Saputra > wrote: > > > > Dear gromacs users > > > > i was trying to install gromacs-imd that was developed by Martin Hoefling > > http://www.mpibpc.mpg.de/grubmueller/interactivemd > > > > all configuration is ok with this command: > > > > CC=$HOME/software/openmpi/bin/mpicc > > CXX=$HOME/software/openmpi/bin/mpicxx > > F77=$HOME/software/openmpi/bin/mpif77 > > F90=$HOME/software/openmpi/bin/mpif90 > > CMAKE_PREFIX_PATH=$HOME/software/fftw-3.3/build:$HOME/software/openmpi > > > CMAKE_LIBRARY_PATH=$HOME/software/fftw-3.3/build/lib:$HOME/software/openmpi/lib > > > > > CMAKE_INCLUDE_PATH=$HOME/software/fftw-3.3/build/include:$HOME/software/openmpi/include > > > > cmake .. -DGMX_MPI=ON -DGMX_DOUBLE=ON > > -DCMAKE_INSTALL_PREFIX=$HOME/software/gromacs -DGMX_INTERNAL_BOOST=ON > > -DGMX_QMMM_PROGRAM=ORCA > > -DFFTW_LIBRARY=$HOME/software/fftw-3.3/build/lib/libfftw3.a -Wno-dev > > > > after i execute sudo make -j4, i got this error message: > > > > > /home/pkimia/software/gromacs-master-imd/src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/kernelutil_x86_avx_256_double.h:332:30: > > error: incompatible type for argument 1 of ‘gmx_mm256_set_m128’ > > *z3 = gmx_mm256_set_m128(tz,tz); > > . > > . > > . > > .bla bla bla... > > src/gromacs/CMakeFiles/libgromacs.dir/build.make:8774: recipe for target > > > 'src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o' > > failed > > make[2]: *** > > > [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o] > > Error 1 > > CMakeFiles/Makefile2:1586: recipe for target > > 'src/gromacs/CMakeFiles/libgromacs.dir/all' failed > > make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2 > > Makefile:160: recipe for target 'all' failed > > make: *** [all] Error 2 > > > > > > anyone can suggest me to solve this errro ? thank you so much > > -- > > -- > > 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. -- 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] installation error gromacs-imd
Hi, the error message you see has nothing to do with IMD. Have you tried to install a Gromacs 5.0 or 5.1 or 2016 version? These should all work out of the box with IMD. Best, Carsten > On 09 Jun 2016, at 04:35, Andrian Saputrawrote: > > Dear gromacs users > > i was trying to install gromacs-imd that was developed by Martin Hoefling > http://www.mpibpc.mpg.de/grubmueller/interactivemd > > all configuration is ok with this command: > > CC=$HOME/software/openmpi/bin/mpicc > CXX=$HOME/software/openmpi/bin/mpicxx > F77=$HOME/software/openmpi/bin/mpif77 > F90=$HOME/software/openmpi/bin/mpif90 > CMAKE_PREFIX_PATH=$HOME/software/fftw-3.3/build:$HOME/software/openmpi > CMAKE_LIBRARY_PATH=$HOME/software/fftw-3.3/build/lib:$HOME/software/openmpi/lib > > CMAKE_INCLUDE_PATH=$HOME/software/fftw-3.3/build/include:$HOME/software/openmpi/include > > cmake .. -DGMX_MPI=ON -DGMX_DOUBLE=ON > -DCMAKE_INSTALL_PREFIX=$HOME/software/gromacs -DGMX_INTERNAL_BOOST=ON > -DGMX_QMMM_PROGRAM=ORCA > -DFFTW_LIBRARY=$HOME/software/fftw-3.3/build/lib/libfftw3.a -Wno-dev > > after i execute sudo make -j4, i got this error message: > > /home/pkimia/software/gromacs-master-imd/src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/kernelutil_x86_avx_256_double.h:332:30: > error: incompatible type for argument 1 of ‘gmx_mm256_set_m128’ > *z3 = gmx_mm256_set_m128(tz,tz); > . > . > . > .bla bla bla... > src/gromacs/CMakeFiles/libgromacs.dir/build.make:8774: recipe for target > 'src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o' > failed > make[2]: *** > [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o] > Error 1 > CMakeFiles/Makefile2:1586: recipe for target > 'src/gromacs/CMakeFiles/libgromacs.dir/all' failed > make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2 > Makefile:160: recipe for target 'all' failed > make: *** [all] Error 2 > > > anyone can suggest me to solve this errro ? thank you so much > -- > -- > 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.
[gmx-users] installation error gromacs-imd
Dear gromacs users i was trying to install gromacs-imd that was developed by Martin Hoefling http://www.mpibpc.mpg.de/grubmueller/interactivemd all configuration is ok with this command: CC=$HOME/software/openmpi/bin/mpicc CXX=$HOME/software/openmpi/bin/mpicxx F77=$HOME/software/openmpi/bin/mpif77 F90=$HOME/software/openmpi/bin/mpif90 CMAKE_PREFIX_PATH=$HOME/software/fftw-3.3/build:$HOME/software/openmpi CMAKE_LIBRARY_PATH=$HOME/software/fftw-3.3/build/lib:$HOME/software/openmpi/lib CMAKE_INCLUDE_PATH=$HOME/software/fftw-3.3/build/include:$HOME/software/openmpi/include cmake .. -DGMX_MPI=ON -DGMX_DOUBLE=ON -DCMAKE_INSTALL_PREFIX=$HOME/software/gromacs -DGMX_INTERNAL_BOOST=ON -DGMX_QMMM_PROGRAM=ORCA -DFFTW_LIBRARY=$HOME/software/fftw-3.3/build/lib/libfftw3.a -Wno-dev after i execute sudo make -j4, i got this error message: /home/pkimia/software/gromacs-master-imd/src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/kernelutil_x86_avx_256_double.h:332:30: error: incompatible type for argument 1 of ‘gmx_mm256_set_m128’ *z3 = gmx_mm256_set_m128(tz,tz); . . . .bla bla bla... src/gromacs/CMakeFiles/libgromacs.dir/build.make:8774: recipe for target 'src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o' failed make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_double.c.o] Error 1 CMakeFiles/Makefile2:1586: recipe for target 'src/gromacs/CMakeFiles/libgromacs.dir/all' failed make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2 Makefile:160: recipe for target 'all' failed make: *** [all] Error 2 anyone can suggest me to solve this errro ? thank you so much -- -- 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] Installation Error
On 4/11/15 9:19 AM, su wrote: Dear All I am trying to install Gromacs on ubuntu. I have followed the quick and dirty tutorial but when i untar the gromacs-4.6.4.tar.gz file it gives error that no such file ir directory. File is located in the system , i dont know why it is happening. please help If it were in the working directory, the error wouldn't come up. This is simply an issue with file management. The file is not where you think it is or want it to be. I recommend installing the current version rather than something outdated. -Justin -- == Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul == -- 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.
[gmx-users] Installation Error
Dear All I am trying to install Gromacs on ubuntu. I have followed the quick and dirty tutorial but when i untar the gromacs-4.6.4.tar.gz file it gives error that no such file ir directory. File is located in the system , i dont know why it is happening. please help Regards Su Sent from my iPhone -- 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.