Re: [gmx-users] Please test the new Gromacs-4.5!
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/02/2010 03:39 PM, Rossen Apostolov wrote: > On 9/2/10 3:21 PM, Florian Dommert wrote: > On 09/02/2010 02:56 PM, Rossen Apostolov wrote: Hi Florian, Thanks a lot! That was another miss. I have re-packaged 4.5.1 :) So if someone has downloaded it in the last couple of hours, please re-download it again (I know it's not the right thing to do with releases though :-) ) Rossen > Hi, > > I downloaded the source again from www.gromacs.org, but unfortunately > the same error messages occur, while building works fine. > > Only the share directory is created and then the installation process > stops. > >> Sorry, can you try downloading again:) > Thanks Rossen, everything works fine now with CMake :) Compilation gives just 4 warnings for g_hbond due to uninitialized variables. /Flo >> Rossen > /Flo > > Hi Rossen, > >thanks for this very helpful information. Compilation works fine > now. > However when I try to install with > >make install > > I get following error message: > > > CMake Error at share/cmake_install.cmake:40 (FILE): > file INSTALL cannot find > > "/home/dommert/Downloads/gromacs-4.5.1/share/template/CMakeLists.txt.template". > > > Call Stack (most recent call first): > cmake_install.cmake:37 (INCLUDE) > > > /Flo > > -- Florian Dommert > Dipl.-Phys. > > Institute for Computational Physics > > University Stuttgart > > Pfaffenwaldring 27 > 70569 Stuttgart > > Phone: +49(0)711/685-6-3613 > Fax: +49-(0)711/685-6-3658 > > EMail: domm...@icp.uni-stuttgart.de > Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert - -- Florian Dommert Dipl.-Phys. Institute for Computational Physics University Stuttgart Pfaffenwaldring 27 70569 Stuttgart Phone: +49(0)711/685-6-3613 Fax: +49-(0)711/685-6-3658 EMail: domm...@icp.uni-stuttgart.de Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert -BEGIN PGP SIGNATURE- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iEYEARECAAYFAkx/quoACgkQLpNNBb9GiPn5gQCglpkI5UJvL8TbR5mtqF+tNBJo xcQAoKnRh486Yn73eiJKEPpXPB1DRyfh =87A/ -END PGP SIGNATURE- -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] Please test the new Gromacs-4.5!
On 9/2/10 3:21 PM, Florian Dommert wrote: -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/02/2010 02:56 PM, Rossen Apostolov wrote: Hi Florian, Thanks a lot! That was another miss. I have re-packaged 4.5.1 :) So if someone has downloaded it in the last couple of hours, please re-download it again (I know it's not the right thing to do with releases though :-) ) Rossen Hi, I downloaded the source again from www.gromacs.org, but unfortunately the same error messages occur, while building works fine. Only the share directory is created and then the installation process stops. Sorry, can you try downloading again:) Rossen /Flo Hi Rossen, thanks for this very helpful information. Compilation works fine now. However when I try to install with make install I get following error message: CMake Error at share/cmake_install.cmake:40 (FILE): file INSTALL cannot find "/home/dommert/Downloads/gromacs-4.5.1/share/template/CMakeLists.txt.template". Call Stack (most recent call first): cmake_install.cmake:37 (INCLUDE) /Flo - -- Florian Dommert Dipl.-Phys. Institute for Computational Physics University Stuttgart Pfaffenwaldring 27 70569 Stuttgart Phone: +49(0)711/685-6-3613 Fax: +49-(0)711/685-6-3658 EMail: domm...@icp.uni-stuttgart.de Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert -BEGIN PGP SIGNATURE- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iEYEARECAAYFAkx/pOUACgkQLpNNBb9GiPkzHgCgs72naoKbpzjNBGWYWhAds6F+ ZyAAmgKf8RDQG39PIEoNIBfX+V7Z3ySS =zTj+ -END PGP SIGNATURE- -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] Please test the new Gromacs-4.5!
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/02/2010 02:56 PM, Rossen Apostolov wrote: > Hi Florian, > > Thanks a lot! That was another miss. I have re-packaged 4.5.1 :) So if > someone has downloaded it in the last couple of hours, please > re-download it again (I know it's not the right thing to do with > releases though :-) ) > > Rossen Hi, I downloaded the source again from www.gromacs.org, but unfortunately the same error messages occur, while building works fine. Only the share directory is created and then the installation process stops. /Flo > >> Hi Rossen, >> >> thanks for this very helpful information. Compilation works fine now. >> However when I try to install with >> >> make install >> >> I get following error message: >> >> >> CMake Error at share/cmake_install.cmake:40 (FILE): >>file INSTALL cannot find >> >> "/home/dommert/Downloads/gromacs-4.5.1/share/template/CMakeLists.txt.template". >> >> Call Stack (most recent call first): >>cmake_install.cmake:37 (INCLUDE) >> >> >> /Flo - -- Florian Dommert Dipl.-Phys. Institute for Computational Physics University Stuttgart Pfaffenwaldring 27 70569 Stuttgart Phone: +49(0)711/685-6-3613 Fax: +49-(0)711/685-6-3658 EMail: domm...@icp.uni-stuttgart.de Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert -BEGIN PGP SIGNATURE- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iEYEARECAAYFAkx/pOUACgkQLpNNBb9GiPkzHgCgs72naoKbpzjNBGWYWhAds6F+ ZyAAmgKf8RDQG39PIEoNIBfX+V7Z3ySS =zTj+ -END PGP SIGNATURE- -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] Please test the new Gromacs-4.5!
Hi Florian, Thanks a lot! That was another miss. I have re-packaged 4.5.1 :) So if someone has downloaded it in the last couple of hours, please re-download it again (I know it's not the right thing to do with releases though :-) ) Rossen Hi Rossen, thanks for this very helpful information. Compilation works fine now. However when I try to install with make install I get following error message: CMake Error at share/cmake_install.cmake:40 (FILE): file INSTALL cannot find "/home/dommert/Downloads/gromacs-4.5.1/share/template/CMakeLists.txt.template". Call Stack (most recent call first): cmake_install.cmake:37 (INCLUDE) /Flo -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] Please test the new Gromacs-4.5!
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/02/2010 01:45 PM, Rossen Apostolov wrote: > Hi Florian, > > What options did you give to cmake? > > You have to specify the library name in FFTW3_LIBRARIES, not the lib > directory. E.g. > > $ cmake ../gromacs-4.5.1 > -DFFTW3F_LIBRARIES=/home/dommert/local/fftw3/lib/libfftw3f.so > Hi Rossen, thanks for this very helpful information. Compilation works fine now. However when I try to install with make install I get following error message: CMake Error at share/cmake_install.cmake:40 (FILE): file INSTALL cannot find "/home/dommert/Downloads/gromacs-4.5.1/share/template/CMakeLists.txt.template". Call Stack (most recent call first): cmake_install.cmake:37 (INCLUDE) /Flo > Rossen > > On 9/2/10 1:21 PM, Florian Dommert wrote: > On 09/02/2010 12:37 PM, Rossen Apostolov wrote: Hi, Some CMake specific files were missing from the distributed tarball and were breaking the build system. I've made a new release, 4.5.1, that has a working CMake support. Nothing has changed for autoconf users. Rossen On 9/2/10 10:51 AM, Rossen Apostolov wrote: > Dear users, > > Gromacs-4.5 is finally out and although all major and critical bugs > have been cleared, we are aware that there are probably many small > issues still left. > > We would like to ask all users to go ahead and *heavy* test run the > code. For example, > > * compile on different platforms with different compilers > * use different MPI and math libraries > * use exclusively the CMake build system. Autoconf **will be >removed** after this release! > * try all new features >o Amber and Charmm forcefields >o simulated nucleic acids >o implicit solvent simulations >o Velocity-Verlet integrators, MTTK pressure control and > Nose-Hoover chains >o Free energy calculations and g_bar > * errors/inconsistencies/typos in the documentation > > If you find any kind of reproducible problems, even minor ones, please > file a *bugzilla report *! We will clear them out as soon as possible. > If there is no report, we'll assume there is no bug :) > > This test run will be important for distribution package maintainers - > let us know if you have issues specific to your systems. > > And one more thing - there is a deadline :) We'll try to fix all > reports that are filed in *the next two weeks* (i.e by *Sept. 15*)! > After that priority will be given to development work on major code > restructuring towards 5.0. > > We're awaiting your reports! > Hello, > > when I try to use CMake I get a bunch of warnings when generating the > Makefile: > WARNING: Target "md" requests linking to directory > "/home/dommert/local/fftw3/lib". Targets may link only to libraries. > CMake is dropping the item. > WARNING: Target "g_luck" requests linking to directory > "/home/dommert/local/fftw3/lib". Targets may link only to libraries. > CMake is dropping the item. > WARNING: Target "g_protonate" requests linking to directory > "/home/dommert/local/fftw3/lib". Targets may link only to libraries. > CMake is dropping the item. > WARNING: Target "g_x2top" requests linking to directory > "/home/dommert/local/fftw3/lib". Targets may link only to libraries. > CMake is dropping the item. > WARNING: Target "gmxcheck" requests linking to directory > "/home/dommert/local/fftw3/lib". Targets may link only to libraries. > CMake is dropping the item. > WARNING: Target "gmxdump" requests linking to directory > "/home/dommert/local/fftw3/lib". Targets may link only to libraries. > CMake is dropping the item. > WARNING: Target "gmxpreprocess" requests linking to directory > "/home/dommert/local/fftw3/lib". Targets may link only to libraries. > CMake is dropping the item. > WARNING: Target "grompp" requests linking to directory > "/home/dommert/local/fftw3/lib". Targets may link only to libraries. > CMake is dropping the item. > WARNING: Target "mdrun" requests linking to directory > "/home/dommert/local/fftw3/lib". Targets may link only to libraries. > CMake is dropping the item. > WARNING: Target "pdb2gmx" requests linking to directory > "/home/dommert/local/fftw3/lib". Targets may link only to libraries. > CMake is dropping the item. > WARNING: Target "tpbconv" requests linking to directory > "/home/dommert/local/fftw3/lib". Targets may link only to libraries. > CMake is dropping the item. > WARNING: Target "do_dssp" requests linking to directory > "/home/dommert/local/fftw3/lib". Targets may link only to libraries. > CMake is dropping the item. > WARNING: Target "editconf" requests linking to directory > "/home/dommert/local/fftw3/lib". Targets may link only to libraries. > CMake is dropping the item. > WARNING: Target "eneconv" requests l
Re: [gmx-users] Please test the new Gromacs-4.5!
Hi Florian, What options did you give to cmake? You have to specify the library name in FFTW3_LIBRARIES, not the lib directory. E.g. $ cmake ../gromacs-4.5.1 -DFFTW3F_LIBRARIES=/home/dommert/local/fftw3/lib/libfftw3f.so Rossen On 9/2/10 1:21 PM, Florian Dommert wrote: -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/02/2010 12:37 PM, Rossen Apostolov wrote: Hi, Some CMake specific files were missing from the distributed tarball and were breaking the build system. I've made a new release, 4.5.1, that has a working CMake support. Nothing has changed for autoconf users. Rossen On 9/2/10 10:51 AM, Rossen Apostolov wrote: Dear users, Gromacs-4.5 is finally out and although all major and critical bugs have been cleared, we are aware that there are probably many small issues still left. We would like to ask all users to go ahead and *heavy* test run the code. For example, * compile on different platforms with different compilers * use different MPI and math libraries * use exclusively the CMake build system. Autoconf **will be removed** after this release! * try all new features o Amber and Charmm forcefields o simulated nucleic acids o implicit solvent simulations o Velocity-Verlet integrators, MTTK pressure control and Nose-Hoover chains o Free energy calculations and g_bar * errors/inconsistencies/typos in the documentation If you find any kind of reproducible problems, even minor ones, please file a *bugzilla report *! We will clear them out as soon as possible. If there is no report, we'll assume there is no bug :) This test run will be important for distribution package maintainers - let us know if you have issues specific to your systems. And one more thing - there is a deadline :) We'll try to fix all reports that are filed in *the next two weeks* (i.e by *Sept. 15*)! After that priority will be given to development work on major code restructuring towards 5.0. We're awaiting your reports! Hello, when I try to use CMake I get a bunch of warnings when generating the Makefile: WARNING: Target "md" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_luck" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_protonate" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_x2top" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "gmxcheck" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "gmxdump" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "gmxpreprocess" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "grompp" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "mdrun" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "pdb2gmx" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "tpbconv" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "do_dssp" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "editconf" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "eneconv" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_anadock" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_anaeig" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_analyze" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_angle" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_bar" requests linking to directory "/home/dommert/l
Re: [gmx-users] Please test the new Gromacs-4.5!
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/02/2010 12:37 PM, Rossen Apostolov wrote: > Hi, > > Some CMake specific files were missing from the distributed tarball and > were breaking the build system. I've made a new release, 4.5.1, that > has a working CMake support. Nothing has changed for autoconf users. > > Rossen > > On 9/2/10 10:51 AM, Rossen Apostolov wrote: >> >> Dear users, >> >> Gromacs-4.5 is finally out and although all major and critical bugs >> have been cleared, we are aware that there are probably many small >> issues still left. >> >> We would like to ask all users to go ahead and *heavy* test run the >> code. For example, >> >> * compile on different platforms with different compilers >> * use different MPI and math libraries >> * use exclusively the CMake build system. Autoconf **will be >> removed** after this release! >> * try all new features >> o Amber and Charmm forcefields >> o simulated nucleic acids >> o implicit solvent simulations >> o Velocity-Verlet integrators, MTTK pressure control and >> Nose-Hoover chains >> o Free energy calculations and g_bar >> * errors/inconsistencies/typos in the documentation >> >> If you find any kind of reproducible problems, even minor ones, please >> file a *bugzilla report *! We will clear them out as soon as possible. >> If there is no report, we'll assume there is no bug :) >> >> This test run will be important for distribution package maintainers - >> let us know if you have issues specific to your systems. >> >> And one more thing - there is a deadline :) We'll try to fix all >> reports that are filed in *the next two weeks* (i.e by *Sept. 15*)! >> After that priority will be given to development work on major code >> restructuring towards 5.0. >> >> We're awaiting your reports! > Hello, when I try to use CMake I get a bunch of warnings when generating the Makefile: WARNING: Target "md" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_luck" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_protonate" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_x2top" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "gmxcheck" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "gmxdump" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "gmxpreprocess" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "grompp" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "mdrun" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "pdb2gmx" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "tpbconv" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "do_dssp" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "editconf" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "eneconv" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_anadock" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_anaeig" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_analyze" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_angle" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_bar" requests linking to directory "/home/dommert/local/fftw3/lib". Targets may link only to libraries. CMake is dropping the item. WARNING: Target "g_bond" requests linking to directory "/home/dommert/local/fftw3/lib". Target
Re: [gmx-users] Please test the new Gromacs-4.5!
Hi, Some CMake specific files were missing from the distributed tarball and were breaking the build system. I've made a new release, 4.5.1, that has a working CMake support. Nothing has changed for autoconf users. Rossen On 9/2/10 10:51 AM, Rossen Apostolov wrote: Dear users, Gromacs-4.5 is finally out and although all major and critical bugs have been cleared, we are aware that there are probably many small issues still left. We would like to ask all users to go ahead and *heavy* test run the code. For example, * compile on different platforms with different compilers * use different MPI and math libraries * use exclusively the CMake build system. Autoconf **will be removed** after this release! * try all new features o Amber and Charmm forcefields o simulated nucleic acids o implicit solvent simulations o Velocity-Verlet integrators, MTTK pressure control and Nose-Hoover chains o Free energy calculations and g_bar * errors/inconsistencies/typos in the documentation If you find any kind of reproducible problems, even minor ones, please file a *bugzilla report *! We will clear them out as soon as possible. If there is no report, we'll assume there is no bug :) This test run will be important for distribution package maintainers - let us know if you have issues specific to your systems. And one more thing - there is a deadline :) We'll try to fix all reports that are filed in *the next two weeks* (i.e by *Sept. 15*)! After that priority will be given to development work on major code restructuring towards 5.0. We're awaiting your reports! -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] Please test the new Gromacs-4.5!
Dear users, Gromacs-4.5 is finally out and although all major and critical bugs have been cleared, we are aware that there are probably many small issues still left. We would like to ask all users to go ahead and *heavy* test run the code. For example, * compile on different platforms with different compilers * use different MPI and math libraries * use exclusively the CMake build system. Autoconf **will be removed** after this release! * try all new features o Amber and Charmm forcefields o simulated nucleic acids o implicit solvent simulations o Velocity-Verlet integrators, MTTK pressure control and Nose-Hoover chains o Free energy calculations and g_bar * errors/inconsistencies/typos in the documentation If you find any kind of reproducible problems, even minor ones, please file a *bugzilla report *! We will clear them out as soon as possible. If there is no report, we'll assume there is no bug :) This test run will be important for distribution package maintainers - let us know if you have issues specific to your systems. And one more thing - there is a deadline :) We'll try to fix all reports that are filed in *the next two weeks* (i.e by *Sept. 15*)! After that priority will be given to development work on major code restructuring towards 5.0. We're awaiting your reports! -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
