Re: [gmx-users] New beta release: 4.5-beta3
According to our HPC manage, our MVAPICH2's version is 1.0.3. thanks for the information. dawei On Wed, Aug 11, 2010 at 2:52 PM, Roland Schulz wrote: > MVAPICH2 >=1.4.1 should be fine. Did you use a version <1.4.1? > On Wed, Aug 11, 2010 at 2:45 PM, Da-Wei Li wrote: >> >> Yes it is. Now everything is fine with openmpi instead of mvapich2. >> >> dawei >> >> On Wed, Aug 11, 2010 at 12:59 AM, Mark Abraham >> wrote: >> > >> > >> > - Original Message - >> > From: Da-Wei Li >> > Date: Wednesday, August 11, 2010 6:23 >> > Subject: Re: [gmx-users] New beta release: 4.5-beta3 >> > To: Discussion list for GROMACS users >> > >> >> Hi,all >> >> >> >> Unfortunately, it still crash. Here it is the output of mdrun. Both >> >> Gromacs-4.0.7 and non-parallel 4.5b3 work fine on this system. I use >> >> mvapich2 and intel compiler. >> > >> > MPICH variants are known to cause problems. Try OpenMPI. >> > >> > Mark >> > >> >> *** >> >> Getting Loaded... >> >> Reading file em.tpr, VERSION 4.5-beta3 (single precision) >> >> Loaded with Money >> >> >> >> >> >> Will use 9 particle-particle and 7 PME only nodes >> >> This is a guess, check the performance at the end of the log file >> >> Making 1D domain decomposition 9 x 1 x 1 >> >> >> >> Back Off! I just backed up em.trr to ./#em.trr.4# >> >> >> >> Back Off! I just backed up em.edr to ./#em.edr.4# >> >> >> >> Steepest Descents: >> >> Tolerance (Fmax) = 1.0e+03 >> >> Number of steps >> >> = 5 >> >> rank 9 in job 1 hpc-8-6.local_58777 caused >> >> collective abort of all ranks >> >> exit status of rank 9: killed by signal 9 >> >> >> >> *** >> >> >> >> dawei >> >> >> >> On Tue, Aug 10, 2010 at 3:24 PM, Rossen Apostolov >> >> wrote: >> >> > >> >> > New beta release of gromacs is available for testing: >> >> > ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5-beta3.tar.gz. >> >> > >> >> > Many bugs have been fixed in this release, mainly double >> >> precision support >> >> > with icc compilers, SSE2. Have a look at the release note on >> >> the website for >> >> > more details. There are still some issues on Windows platofrms >> >> that will be >> >> > resolved before the final release. >> >> > >> >> > Please try it out and see if it works as expected! Hopefully >> >> there won't be >> >> > many more betas :)) >> >> > >> >> > Rossen >> >> > -- >> >> > gmx-users mailing list gmx-us...@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 mailing list gmx-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 mailing list gmx-us...@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 mailing list gmx-us...@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 > > > > -- > ORNL/UT Center for Molecular Biophysics cmb.ornl.gov > 865-241-1537, ORNL PO BOX 2008 MS6309 > > -- > gmx-users mailing list gmx-us...@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 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] New beta release: 4.5-beta3
MVAPICH2 >=1.4.1 should be fine. Did you use a version <1.4.1? On Wed, Aug 11, 2010 at 2:45 PM, Da-Wei Li wrote: > Yes it is. Now everything is fine with openmpi instead of mvapich2. > > dawei > > On Wed, Aug 11, 2010 at 12:59 AM, Mark Abraham > wrote: > > > > > > - Original Message - > > From: Da-Wei Li > > Date: Wednesday, August 11, 2010 6:23 > > Subject: Re: [gmx-users] New beta release: 4.5-beta3 > > To: Discussion list for GROMACS users > > > >> Hi,all > >> > >> Unfortunately, it still crash. Here it is the output of mdrun. Both > >> Gromacs-4.0.7 and non-parallel 4.5b3 work fine on this system. I use > >> mvapich2 and intel compiler. > > > > MPICH variants are known to cause problems. Try OpenMPI. > > > > Mark > > > >> *** > >> Getting Loaded... > >> Reading file em.tpr, VERSION 4.5-beta3 (single precision) > >> Loaded with Money > >> > >> > >> Will use 9 particle-particle and 7 PME only nodes > >> This is a guess, check the performance at the end of the log file > >> Making 1D domain decomposition 9 x 1 x 1 > >> > >> Back Off! I just backed up em.trr to ./#em.trr.4# > >> > >> Back Off! I just backed up em.edr to ./#em.edr.4# > >> > >> Steepest Descents: > >>Tolerance (Fmax) = 1.0e+03 > >>Number of steps > >> =5 > >> rank 9 in job 1 hpc-8-6.local_58777 caused > >> collective abort of all ranks > >> exit status of rank 9: killed by signal 9 > >> > >> *** > >> > >> dawei > >> > >> On Tue, Aug 10, 2010 at 3:24 PM, Rossen Apostolov > >> wrote: > >> > > >> > New beta release of gromacs is available for testing: > >> > ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5-beta3.tar.gz. > >> > > >> > Many bugs have been fixed in this release, mainly double > >> precision support > >> > with icc compilers, SSE2. Have a look at the release note on > >> the website for > >> > more details. There are still some issues on Windows platofrms > >> that will be > >> > resolved before the final release. > >> > > >> > Please try it out and see if it works as expected! Hopefully > >> there won't be > >> > many more betas :)) > >> > > >> > Rossen > >> > -- > >> > 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 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 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 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 > -- ORNL/UT Center for Molecular Biophysics cmb.ornl.gov 865-241-1537, ORNL PO BOX 2008 MS6309 -- 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] New beta release: 4.5-beta3
Yes it is. Now everything is fine with openmpi instead of mvapich2. dawei On Wed, Aug 11, 2010 at 12:59 AM, Mark Abraham wrote: > > > - Original Message - > From: Da-Wei Li > Date: Wednesday, August 11, 2010 6:23 > Subject: Re: [gmx-users] New beta release: 4.5-beta3 > To: Discussion list for GROMACS users > >> Hi,all >> >> Unfortunately, it still crash. Here it is the output of mdrun. Both >> Gromacs-4.0.7 and non-parallel 4.5b3 work fine on this system. I use >> mvapich2 and intel compiler. > > MPICH variants are known to cause problems. Try OpenMPI. > > Mark > >> *** >> Getting Loaded... >> Reading file em.tpr, VERSION 4.5-beta3 (single precision) >> Loaded with Money >> >> >> Will use 9 particle-particle and 7 PME only nodes >> This is a guess, check the performance at the end of the log file >> Making 1D domain decomposition 9 x 1 x 1 >> >> Back Off! I just backed up em.trr to ./#em.trr.4# >> >> Back Off! I just backed up em.edr to ./#em.edr.4# >> >> Steepest Descents: >> Tolerance (Fmax) = 1.0e+03 >> Number of steps >> = 5 >> rank 9 in job 1 hpc-8-6.local_58777 caused >> collective abort of all ranks >> exit status of rank 9: killed by signal 9 >> >> *** >> >> dawei >> >> On Tue, Aug 10, 2010 at 3:24 PM, Rossen Apostolov >> wrote: >> > >> > New beta release of gromacs is available for testing: >> > ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5-beta3.tar.gz. >> > >> > Many bugs have been fixed in this release, mainly double >> precision support >> > with icc compilers, SSE2. Have a look at the release note on >> the website for >> > more details. There are still some issues on Windows platofrms >> that will be >> > resolved before the final release. >> > >> > Please try it out and see if it works as expected! Hopefully >> there won't be >> > many more betas :)) >> > >> > Rossen >> > -- >> > gmx-users mailing list gmx-us...@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 mailing list gmx-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 mailing list gmx-us...@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 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] New beta release: 4.5-beta3
On Wed, 11 Aug 2010 15:19:06 +0200 Rossen Apostolov wrote: > Hi, > > > I can't compile using CMake - I get undefined references to GSL > > > functions when compiling do_dssp. -lgsl seems to be missing from > > > the linker line. > > > > GSL libraries support has been removed from the CMake system, you can > use autoconf for now. The GSL and Gromacs licenses are not compatible > for binary releases. Now how would that be possible? GSL is licensed under the GPL, so is Gromacs. Or, to be more exact: Gromacs 4.5 beta3: GPLv2+, LGPLv2+, and 3 clause BSD => linking produces GPLv2+ GSL 1.14: GPLv3+ So, compiling Gromacs with GSL included results in a GPLv3+ binary. -- -- Jussi Lehtola, FM, Tohtorikoulutettava Fysiikan laitos, Helsingin Yliopisto jussi.leht...@helsinki.fi, p. 191 50632 -- Mr. Jussi Lehtola, M. Sc., Doctoral Student Department of Physics, University of Helsinki, Finland jussi.leht...@helsinki.fi -- -- 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] New beta release: 4.5-beta3
Hi, > I can't compile using CMake - I get undefined references to GSL > functions when compiling do_dssp. -lgsl seems to be missing from the > linker line. > GSL libraries support has been removed from the CMake system, you can use autoconf for now. The GSL and Gromacs licenses are not compatible for binary releases. > Another issue is that the CMake build scripts do not seem to honor > CFLAGS. The string "-fomit-frame-pointer -finline-functions > -funroll-all-loops -O3 -DNDEBUG" is added to the end of > the flags, > which causes a problem since the optimization settings are overruled. > Sander just commited a patch that will honour the CFLAGS/CXXFLAGS environmental variables, if they are set. However, the CMake system provides a few build types such as Debug and Release, and they come with predefined set of flags which will be appended to your custom settings. In Gromacs the default "Release" comes with -O3 etc.(what you see above). If you want more control over the flags then you can use: * cmake -i * ccmake * cmake-gui * manually modify CMakeCache.txt (and run $ cmake /path/to/gromacs after without other arguments) Pay attention that variables are called CMAKE_C_FLAGS, CMAKE_C_FLAGS_RELEASE, CMAKE_CXX_FLAGS etc., and those are the ones that you have to modify. I'll extend the section on custom flags on the website. > Plus, I think there should be some kind of minimal readme for usage > with CMake. Agreed - I asked for that a while ago, and Rossen put some info here http://www.gromacs.org/Developer_Zone/Cmake I added a new INSTALL.cmake file in the source tree, it will be available in the next release. Rossen -- 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] New beta release: 4.5-beta3
- Original Message - From: Jussi Lehtola Date: Wednesday, August 11, 2010 21:04 Subject: Re: [gmx-users] New beta release: 4.5-beta3 To: gmx-users@gromacs.org > On Tue, 10 Aug 2010 21:24:50 +0200 > Rossen Apostolov wrote: > > > > > New beta release of gromacs is available for testing: > > ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5-beta3.tar.gz. > > > > Many bugs have been fixed in this release, mainly double > precision > > support with icc compilers, SSE2. Have a look at the release > note on > > the website for more details. There are still some issues on > Windows > > platofrms that will be resolved before the final release. > > > > Please try it out and see if it works as expected! Hopefully there > > won't be many more betas :)) > > I can't compile using CMake - I get undefined references to GSL > functions when compiling do_dssp. -lgsl seems to be missing from the > linker line. > > Another issue is that the CMake build scripts do not seem to honor > CFLAGS. The string "-fomit-frame-pointer -finline-functions > -funroll-all-loops -O3 -DNDEBUG" is added to the end of > the flags, > which causes a problem since the optimization settings are overruled. > > Plus, I think there should be some kind of minimal readme for usage > with CMake. Agreed - I asked for that a while ago, and Rossen put some info here http://www.gromacs.org/Developer_Zone/Cmake Mark -- 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] New beta release: 4.5-beta3
On Tue, 10 Aug 2010 21:24:50 +0200 Rossen Apostolov wrote: > > New beta release of gromacs is available for testing: > ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5-beta3.tar.gz. > > Many bugs have been fixed in this release, mainly double precision > support with icc compilers, SSE2. Have a look at the release note on > the website for more details. There are still some issues on Windows > platofrms that will be resolved before the final release. > > Please try it out and see if it works as expected! Hopefully there > won't be many more betas :)) I can't compile using CMake - I get undefined references to GSL functions when compiling do_dssp. -lgsl seems to be missing from the linker line. Another issue is that the CMake build scripts do not seem to honor CFLAGS. The string "-fomit-frame-pointer -finline-functions -funroll-all-loops -O3 -DNDEBUG" is added to the end of the flags, which causes a problem since the optimization settings are overruled. Plus, I think there should be some kind of minimal readme for usage with CMake. -- -- Jussi Lehtola, FM, Tohtorikoulutettava Fysiikan laitos, Helsingin Yliopisto jussi.leht...@helsinki.fi, p. 191 50632 -- Mr. Jussi Lehtola, M. Sc., Doctoral Student Department of Physics, University of Helsinki, Finland jussi.leht...@helsinki.fi -- -- 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] New beta release: 4.5-beta3
- Original Message - From: Da-Wei Li Date: Wednesday, August 11, 2010 6:23 Subject: Re: [gmx-users] New beta release: 4.5-beta3 To: Discussion list for GROMACS users > Hi,all > > Unfortunately, it still crash. Here it is the output of mdrun. Both > Gromacs-4.0.7 and non-parallel 4.5b3 work fine on this system. I use > mvapich2 and intel compiler. MPICH variants are known to cause problems. Try OpenMPI. Mark > *** > Getting Loaded... > Reading file em.tpr, VERSION 4.5-beta3 (single precision) > Loaded with Money > > > Will use 9 particle-particle and 7 PME only nodes > This is a guess, check the performance at the end of the log file > Making 1D domain decomposition 9 x 1 x 1 > > Back Off! I just backed up em.trr to ./#em.trr.4# > > Back Off! I just backed up em.edr to ./#em.edr.4# > > Steepest Descents: >Tolerance (Fmax) = 1.0e+03 >Number of steps > =5 > rank 9 in job 1 hpc-8-6.local_58777 caused > collective abort of all ranks > exit status of rank 9: killed by signal 9 > > *** > > dawei > > On Tue, Aug 10, 2010 at 3:24 PM, Rossen Apostolov > wrote: > > > > New beta release of gromacs is available for testing: > > ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5-beta3.tar.gz. > > > > Many bugs have been fixed in this release, mainly double > precision support > > with icc compilers, SSE2. Have a look at the release note on > the website for > > more details. There are still some issues on Windows platofrms > that will be > > resolved before the final release. > > > > Please try it out and see if it works as expected! Hopefully > there won't be > > many more betas :)) > > > > Rossen > > -- > > 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 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 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] New beta release: 4.5-beta3
Hi,all Unfortunately, it still crash. Here it is the output of mdrun. Both Gromacs-4.0.7 and non-parallel 4.5b3 work fine on this system. I use mvapich2 and intel compiler. *** Getting Loaded... Reading file em.tpr, VERSION 4.5-beta3 (single precision) Loaded with Money Will use 9 particle-particle and 7 PME only nodes This is a guess, check the performance at the end of the log file Making 1D domain decomposition 9 x 1 x 1 Back Off! I just backed up em.trr to ./#em.trr.4# Back Off! I just backed up em.edr to ./#em.edr.4# Steepest Descents: Tolerance (Fmax) = 1.0e+03 Number of steps=5 rank 9 in job 1 hpc-8-6.local_58777 caused collective abort of all ranks exit status of rank 9: killed by signal 9 *** dawei On Tue, Aug 10, 2010 at 3:24 PM, Rossen Apostolov wrote: > > New beta release of gromacs is available for testing: > ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5-beta3.tar.gz. > > Many bugs have been fixed in this release, mainly double precision support > with icc compilers, SSE2. Have a look at the release note on the website for > more details. There are still some issues on Windows platofrms that will be > resolved before the final release. > > Please try it out and see if it works as expected! Hopefully there won't be > many more betas :)) > > Rossen > -- > gmx-users mailing list gmx-us...@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 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] New beta release: 4.5-beta3
New beta release of gromacs is available for testing: ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5-beta3.tar.gz. Many bugs have been fixed in this release, mainly double precision support with icc compilers, SSE2. Have a look at the release note on the website for more details. There are still some issues on Windows platofrms that will be resolved before the final release. Please try it out and see if it works as expected! Hopefully there won't be many more betas :)) Rossen -- 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
