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From: SM Bargeen A Turzo (s.turzo_at_vikes.csuohio.edu)
Date: Wed May 02 2018 - 21:43:45 CDT

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

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[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
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[2]
https://csuohio-my.sharepoint.com/personal/2681093_vikes_csuohio_edu/Documents/Min_error
[https://r1.res.office365.com/owa/prem/images/dc-generic_40.png]<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>
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