Hi everyone, I am running free energy calculations on my cluster using GROMACS 5.0.5. I have 21 windows so, I run my simulations parallely. I am fairly new to GROMACS 5.0.5 and had used version 4.5.5 before. In that case I used "-np 2" or "-np 1 " option of mdrun to run parallel simulations. GROMACS 5.0.5 doesn't seem to recognize -np option. I tried -nt 1 and -nt 2 then It gives this error.
*Fatal error:Setting the total number of threads is only supported with thread-MPI and Gromacs was compiled without thread-MPI* so, I tried removing both options and now whenever I run my simulations on cluster they are really really slow. Is this a problem of GROMACS installation ? -- 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.
