Hi, I tried giving this-
./configure --prefix=/home/soft/gromacs --host=ppc --build=ppc64 --enable-mpi --with-fft=fftw3 MPICC="mpcc" CC="xlc" CFLAGS="-O3 -qarch=450d -qtune=450" CXX="mpixlC_r" CXXFLAGS="-O3 -qarch=450d -qtune=450" and the configure process ran well. but when i gave make mdrun, i get an error which says= make[2]: *** [vmdio.lo] Error 1 make[2]: Leaving directory `/home/soft/gromacs-4.5.5/src/gmxlib' make[1]: *** [all-recursive] Error 1 make[1]: Leaving directory `/home/soft/gromacs-4.5.5/src/gmxlib' (cd ./src/mdlib && make ; exit 0) make[1]: Entering directory `/home/soft/gromacs-4.5.5/src/mdlib' make[1]: Warning: File `Makefile' has modification time 7.6e+02 s in the future make[1]: *** No rule to make target `../gmxlib/libgmx_mpi.la', needed by ` libmd_mpi.la'. Stop. make[1]: Leaving directory `/home/soft/gromacs-4.5.5/src/mdlib' (cd ./src/kernel && make mdrun ; exit 0) make[1]: Entering directory `/home/gromacs-4.5.5/src/kernel' make[1]: Warning: File `Makefile' has modification time 7.5e+02 s in the future /bin/sh ../../libtool --tag=CC --mode=link mpcc -O3 -qarch=450d -qtune=450 -no-undefined -version-info 6:0:0 -L/home/staff/sec/secdpal/soft/lib -o libgmxpreprocess_mpi.la -rpath /home/staff/sec/secdpal/soft/gromacs/lib add_par.lo compute_io.lo convparm.lo fflibutil.lo gen_ad.lo gen_vsite.lo genhydro.lo gpp_atomtype.lo gpp_bond_atomtype.lo h_db.lo hackblock.lo hizzie.lo pdb2top.lo pgutil.lo readir.lo readpull.lo resall.lo sorting.lo specbond.lo ter_db.lo tomorse.lo topdirs.lo topexcl.lo topio.lo toppush.lo topshake.lo toputil.lo tpbcmp.lo vsite_parm.lo xlate.lo ../mdlib/libmd_mpi.la -lnsl -lm libtool: link: cannot find the library `../mdlib/libmd_mpi.la' or unhandled argument `../mdlib/libmd_mpi.la' make[1]: *** [libgmxpreprocess_mpi.la] Error 1 On Thu, Dec 8, 2011 at 5:32 PM, Mark Abraham <mark.abra...@anu.edu.au>wrote: > On 8/12/2011 6:35 PM, aiswarya pawar wrote: > >> Hi users, >> >> Am running the mdrun_mpi on cluster with the md.mdp parameters as- >> >> ; VARIOUS PREPROCESSING OPTIONS >> title = Position Restrained Molecular Dynamics >> >> >> ; RUN CONTROL PARAMETERS >> constraints = all-bonds >> integrator = md >> dt = 0.002 ; 2fs ! >> nsteps = 2500000 ; total 5000 ps. >> nstcomm = 10 >> nstxout = 500 ; collect data every 1 ps >> nstxtcout = 500 >> nstvout = 0 >> nstfout = 0 >> nstlist = 10 >> ns_type = grid >> rlist = 1.0 >> coulombtype = PME >> rcoulomb = 1.0 >> vdwtype = cut-off >> rvdw = 1.4 >> pme_order = 4 >> ewald_rtol = 1e-5 >> optimize_fft = yes >> DispCorr = no >> ; Berendsen temperature coupling is on >> Tcoupl = v-rescale >> tau_t = 0.1 0.1 >> tc-grps = protein non-protein >> ref_t = 300 300 >> ; Pressure coupling is on >> Pcoupl = parrinello-rahman >> Pcoupltype = isotropic >> tau_p = 1.0 >> compressibility = 4.5e-5 >> ref_p = 1.0 >> ; Generate velocites is on at 300 K. >> gen_vel = yes >> gen_temp = 300.0 >> gen_seed = -1 >> >> >> The grompp runs fine. but when i run the mdrun_mpi i get an error such as- >> >> Child exited abnormally! >> Killing remote processes...DONE >> > > There's no information here upon which one can diagnose anything. Look at > the stderr, stdout and .log files and consult the errors page on the > GROMACS website for clues. > > Mark > -- > 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> >
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