Hi,
Recently I have used the qmmm fep module for a free energy calculation in nwchem 6.3 and got the following error:
qmmm_bq_data_load Failed bq_pset 0
Also, when restarting a qmmm NEB calculation, I got the following error:
neb: found restart file./perm/cloh_neb001.rst
neb: found restart file./perm/cloh_neb002.rst
neb: found restart file./perm/cloh_neb003.rst
neb: found restart file./perm/cloh_neb004.rst
neb: found restart file./perm/cloh_neb005.rst
neb: found restart file./perm/cloh_neb006.rst
neb: found restart file./perm/cloh_neb007.rst
neb: found restart file./perm/cloh_neb008.rst
neb: found restart file./perm/cloh_neb009.rst
neb: found restart file./perm/cloh_neb010.rst
NWChem Minimum Energy Pathway Program (NEB)
-------------------------------------------
NEW NEB CHAIN, INITIALIZING
------------------------------------------------------------------------
nion_bead_list failed 0
------------------------------------------------------------------------
This error has not yet been assigned to a category
For some reason, these are likely to be be specific problems for the release 6.3 because when I ran the same tasks with nwchem 6.1.1, the jobs could be performed perfectly fine. I have seen these errors both on chinook and other cluster I installed this version of nwchem (even the latest built Nwchem-src-2013-10-16) on.
For the NEB calculation, I have seen a difference in the movec naming between version 6.3 and 6.1.1. The 6.3 uses bead_000 as prefixes while the 6.1.1 uses neb_bead_000 as prefixes. I'm not sure this might be the cause of error anyway.
Any idea how to fix these problems please?
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