----- Original Message ----- From: [email protected] Date: Wednesday, August 25, 2010 19:16 Subject: [gmx-users] Installating GROMACS with MPI To: [email protected]
> Hi, > > I am installing GROMACS with the mpi option. There is some > problem with the > flags of pgcc. The version of pgcc is > > pgcc 7.0-5 64-bit target on x86-64 Linux. > > and that of gromacs gromacs-4.5-beta2. > > I can remove the flags by hand but I dont know if this procedure will > modify the performance of GROMACS. Looks like your MPI library is configured to use either a different compiler, or the same compiler differently. If you use the same one, things should be fine. Also, troubleshoot your installation procedure with GROMACS 4.0.7, rather than a beta. Alternatively, use gcc for both, since GROMACS performance is fairly compiler-independent. Mark
-- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
