[gmx-users] problems with testing a new gromacs installation (my first) for correctness
hello my name is hans, i am a master student in biophysics at the lmu munich. first thanks a lot to all spending time to engage with my problem. my machine is configured as follows. processor intel i5 2450M 2,5 Ghz OS windows 7 64 bit linux emulation with cygwin x86_64 version 1.7.32 gromacs version is 5.0.2 i installed cygwin with the following packages beside the defaults. devel (gdn, gdb, make, cmake, gcc 4.9.0.1), shels(tcsh), editors (vi), lib(libxml2-devel 2.9.2.1, libboost,libgcc1 4.9.0.1) i have uninstalled the default fftw3 package from cygwin as recommended in the gromacs instruction. i unpacked gromacs in my default cygwin user folder = /home/gl/ the configuration and compiling shell script i used was cd gromacs-5.0.2 mkdir build cd build cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_EXTERNAL_BLAS=OFF -DGMX_EXTERNAL_LAPACK=OFF -DGMX_SIMD=SSE2 -DREGRESSIONTEST_DOWNLOAD=ON make make check i tried it several times with different cmake options with and without DGMX_EXTERNAL_BLAS=OFF -DGMX_EXTERNAL_LAPACK=OFF, with and without -DGMX_BUILD_OWN_FFTW=ON (if i did without this option i install the newest fftw3 version (3.0.2) before. but the result was always the same the configuration and the compilation works without any warning. but the testing provides a lot of errors and always the same result as shown in the test logs. i attached them to this email. i hope someone can help me. thanks and best regards hans1:TestUtilsUnitTests 2:PreprocessingTests 3:CommandLineUnitTests 4:FFTUnitTests 5:RandomUnitTests 6:OnlineHelpUnitTests 7:OptionsUnitTests 8:UtilityUnitTests 9:FileIOTests 10:SimdUnitTests 11:LegacyToolsTests 12:AnalysisDataUnitTests 13:SelectionUnitTests 14:TrajectoryAnalysisUnitTests 15:MdrunTests 16:regressiontests/simple 18:regressiontests/kernel 19:regressiontests/freeenergy 20:regressiontests/pdb2gmx 21:regressiontests/rotation -- 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] problems with testing a new gromacs installation (my first) for correctness
hello my name is hans, i am a master student in biophysics at the lmu munich. first thanks a lot to all spending time to engage with my problem. my machine is configured as follows. processor intel i5 2450M 2,5 Ghz OS windows 7 64 bit linux emulation with cygwin x86_64 version 1.7.32 gromacs version is 5.0.2 i installed cygwin with the following packages beside the defaults. devel (gdn, gdb, make, cmake, gcc 4.9.0.1), shels(tcsh), editors (vi), lib(libxml2-devel 2.9.2.1, libboost,libgcc1 4.9.0.1) i have uninstalled the default fftw3 package from cygwin as recommended in the gromacs instruction. i unpacked gromacs in my default cygwin user folder = /home/gl/ the configuration and compiling shell script i used was cd gromacs-5.0.2 mkdir build cd build cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_EXTERNAL_BLAS=OFF -DGMX_EXTERNAL_LAPACK=OFF -DGMX_SIMD=SSE2 -DREGRESSIONTEST_DOWNLOAD=ON make make check i tried it several times with different cmake options with and without DGMX_EXTERNAL_BLAS=OFF -DGMX_EXTERNAL_LAPACK=OFF, with and without -DGMX_BUILD_OWN_FFTW=ON (if i did without this option i install the newest fftw3 version (3.0.2) before. but the result was always the same the configuration and the compilation works without any warning. but the testing provides a lot of errors and always the same result as shown in the test logs. i attached them to this email. i hope someone can help me. thanks and best regards hans-- 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] problems with testing a new gromacs installation (myfirst) for correctness
hello my name is hans, i am a master student in biophysics at the lmu munich. first thanks a lot to all spending time to engage with my problem. my machine is configured as follows. processor intel i5 2450M 2,5 Ghz OS windows 7 64 bit linux emulation with cygwin x86_64 version 1.7.32 gromacs version is 5.0.2 i installed cygwin with the following packages beside the defaults. devel (gdn, gdb, make, cmake, gcc 4.9.0.1), shels(tcsh), editors (vi), lib(libxml2-devel 2.9.2.1, libboost,libgcc1 4.9.0.1) i have uninstalled the default fftw3 package from cygwin as recommended in the gromacs instruction. i unpacked gromacs in my default cygwin user folder = /home/gl/ the configuration and compiling shell script i used was cd gromacs-5.0.2 mkdir build cd build cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_EXTERNAL_BLAS=OFF -DGMX_EXTERNAL_LAPACK=OFF -DGMX_SIMD=SSE2 -DREGRESSIONTEST_DOWNLOAD=ON make make check i tried it several times with different cmake options with and without DGMX_EXTERNAL_BLAS=OFF -DGMX_EXTERNAL_LAPACK=OFF, with and without -DGMX_BUILD_OWN_FFTW=ON (if i did without this option i install the newest fftw3 version (3.0.2) before. but the result was always the same the configuration and the compilation works without any warning. but the testing provides a lot of errors and always the same result as shown in the test logs. i attached them to this email. i hope someone can help me. thanks and best regards hans-- 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] problems with testing a new gromacs installation (my
hello, because nobody was able or wants to help me, i have to help myself. the solution was that cygwin doesnt work correctly with th newest version of the gcc compiler (4.9.0.1) integrated. i have to install cygwin with the gcc compiler version 4.8.3.3 and lo and behold, all tests passsed correctly. it costs me the whole weekend to check that. best regards hans -- 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.
