Re:

From: Brian Radak (brian.radak_at_gmail.com)
Date: Thu May 03 2018 - 08:40:03 CDT

It looks like you are running a QM/MM calculation with NAMD and ORCA, but
the latter is not properly configured and unable to find a library file.
I'm wildly guessing here, but there is probably a "module" system needed to
correctly configure these programs. You probably need to load an additional
module for ORCA?

HTH,
BKR

On Wed, May 2, 2018 at 10:43 PM, SM Bargeen A Turzo <
s.turzo_at_vikes.csuohio.edu> wrote:

> Hi NAMD users,
>
> I am using NAMD in CometSDSC and I am getting the following errors[1]. I
> created my input files using QwikMD. The structure preparation went really
> smoothly but when I submit the job I get errors as shown below. The
> complete .log and the .conf file can be found here[2]. I was wondering if
> anyone in the community is running similar calculation at CometSDSC, if so
> some guidance to how best to fix this problem would really helpful.
>
> -Bargeen
>
> ----
>
> [1]
>
> TCL: Minimizing for 100 steps
>
> Info: List of ranks running QM simulations: 1.
>
> /share/apps/compute/ORCA/bin/orca_gtoint_mpi: error while loading shared
> libraries: libmpi.so.20: cannot open shared object file: No such file or
> directory
>
> /share/apps/compute/ORCA/bin/orca_gtoint_mpi: error while loading shared
> libraries: libmpi.so.20: cannot open shared object file: No such file or
> directory
>
> /share/apps/compute/ORCA/bin/orca_gtoint_mpi: error while loading shared
> libraries: libmpi.so.20: cannot open shared object file: No such file or
> directory
>
> /share/apps/compute/ORCA/bin/orca_gtoint_mpi: error while loading shared
> libraries: libmpi.so.20: cannot open shared object file: No such file or
> directory
>
> [file orca_main/gtoint.cpp, line 139]: ORCA finished by error termination
> in ORCA_GTOInt
> ----
>
> [2]
>
> https://csuohio-my.sharepoint.com/personal/2681093_vikes_
> csuohio_edu/Documents/Min_error
>
> <https://csuohio-my.sharepoint.com/personal/2681093_vikes_csuohio_edu/Documents/Min_error>
> OneDrive for Business
> <https://csuohio-my.sharepoint.com/personal/2681093_vikes_csuohio_edu/Documents/Min_error>
> Shared via OneDrive
>
>
> ----
>

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