Thanks for the advice I re-complied everything again with static libraries and the installation went fine. But while executing the following command I am again getting error :-
mdrun_mpi mdrun -s prefix_.tpr -multi 20 -replex 500 -v Fatal error: The number of nodes (1) is not a multiple of the number of simulations (3) For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- "BioBeat is Not Available In Regular Shops" (P.J. Meulenhoff) Halting program mdrun_mpi gcq#155: "BioBeat is Not Available In Regular Shops" (P.J. Meulenhoff) application called MPI_Abort(MPI_COMM_WORLD, -1) - process 0 I am trying to simulate 5 replicas and I have 4 cpu . On Thu, Jan 12, 2012 at 1:37 PM, lina <lina.lastn...@gmail.com> wrote: > On Thursday 12,January,2012 08:54 AM, bharat gupta wrote: > >> Hi, >> >> I am trying to run a REMD of a peptide. But while executing the >> following command after nvt and npt equilibration , I am getting the >> following error:- >> >> mdrun_mpi mdrun -s prefix_.tpr -multi 20 -replex 1000 >> mdrun_mpi: error while loading shared libraries: libgmx_mpi.so.6: cannot >> enable executable stack as shared object requires: Permission denied >> > > Can you run a normal md smoothly? > try: > mdrun_mpi mdrun -deffnm prefix_0 > > if it works, then some of your trajectories not sound. means system does > not equilibrium well. > > >> >> Can anybody suggest me how could I rectify this error. >> >> -- >> Bharat >> >> > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/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/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- Bharat Ph.D. Candidate Room No. : 7202A, 2nd Floor Biomolecular Engineering Laboratory Division of Chemical Engineering and Polymer Science Pusan National University Busan -609735 South Korea Lab phone no. - +82-51-510-3680, +82-51-583-8343 Mobile no. - 010-5818-3680 E-mail : monu46...@yahoo.com
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