NWPW Missing Library File
Clicked A Few Times
1:52:15 PM PST - Tue, Nov 20th 2018
Hello all,

I recently had the latest release of NWChem installed on the computing cluster at my research institution, and I am trying to run some simple jobs to make sure everything is working correctly.

I am trying to run a PSPW energy calculation followed by a PAW energy calculation and PAW geometry optimization using the input available through the tutorial: http://nwchemgit.github.io/index.php/Release65:Plane-Wave_Density_Functional_Theory#Optimizi...

However, the calculation crashes a few seconds after initiating and gives me the following error:

library name resolved from: environment
  NWCHEM_NWPW_LIBRARY set to: <$NWCHEM_HOME/data/libraryps/>
  could not find library for Qq
 ------------------------------------------------------------------------
 nwpw_libfile: missing library file                    0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------


What does this error mean?

Thank you for your help!

Forum Regular
11:42:24 AM PST - Tue, Nov 27th 2018
Is the variable NWCHEM_HOME set in your environment? Are the necessary library files located in $NWCHEM_HOME/data/libraryps/ (is anything there)?

Clicked A Few Times
12:25:49 PM PST - Tue, Nov 27th 2018
Yes, the NWCHEM_HOME variable is set in the the environment. The $NWCHEM_HOME/data/libraryps directory contains the following:

dependencies      HGH_LDA        library2     nwpw_libfile.F      ofpw_default  pspw_new    TETER
development_psps  include_stamp  MakeFile     nwpw_library.F      paw_default   pspw_old    TM
GNUmakefile       library1       nwpw_inp.fh  nwpw_set_library.F  pspw_default  Spin_Orbit


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