[gmx-users] mpi run
Dear GMX Users, I have a PC with 4 CPU, but the Gromacs only use one CPU. the command of mpiru works on linux; however, the command of mdrun_mpi does not work. Would you please help me how to set up the mdrun_mpi in Gromacs 4.0.4 Many thanks, Mahmoud -- 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] No such moleculetype SOL
Dear GMX Users, I solve sample in the water, but when I run GROMPP, this error appeares: Fatal error: No such moleculetype SOL Without water, the grompp was done. Thanks. -- 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] No such moleculetype SOL
Dear Mark, Many thanks for your e-mail. I checked the TOP file, the SOL is diefined there and numbers of solvent moelcules are presented. I solved the sample by genbox command and selected spc216.gro I am looking forward to reading from you. Bests, Mahmoud -- 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] mpi-run2
Dear Justin, Let me tell the details: I have a PC with 4 CPU, Fedora 11 x86_64 is installed, The rpm files of Gromacs 4 are installed, now, I want to configure the gromacs to use all 4 CPUs, At the end of configuration process, it says that the FFTW could not be found! The fftw files are installed in /usr/lib64 The problem is that how I can define this path for configuration process! I would be pleased if you kindly help me by more paitiance of course! Thanks. Mahmoud -- 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] mpi-run
Dear GMX Users, I want to run Gromacs on a multiprocessor PC. The MPI files are correctly installed and the gromacs is also configured. However, at the end of configuration section, an Error appears that the FFTW can not be found! Indeed, the FFTW is already installed but the configuration can not locate it! Would you please help me to locate the fftw! Many thanks Mahmoud -- 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] GMX-Installation2
Dear Jussi, Hi, Thanks for your help, Because of some problems with fedora 10, I installed Fedora 11. Unfortunately, I can not understand the instructions of your e-mail. I am new with Gromacs! Now, all of required files of gromacs 4 are completely installed on computer, however, it can not be RUN ! Would you please let me know again the required information! Thanks again, Best, Mahmoud ___ 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
