Dear Friends,
Gromacs script such as g_cluster takes lot of time to complete in a
single machine. Is their any way to give this job to a cluster machine
like mdrun. Since mdrun is MPI enabled so I can easily execute it on
cluster.
Anybody in group have any clue that how we can execute g_cluster
Hi...
you have to implement the algorithm using parallel paradigma (MPI, openmp,
thread)
Alternatively, there is a workaround to bypass the serial rmsd matrix
building (the most
time consuming part).
g_cluster reads a rmsd matrix as input, you can run different rmsd instance
in parallel,
using
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