I thought I'd get my feet wet with NWChem by running a simple geometry optimization on citrate, however I find that I run into problems loading the initial coordinates from a pdb using the latest version (6.1.1) with MPI. Here is my very basic script: start GeomOpt
memory total 24000 mb
echo
charge -3
geometry units angstrom
load cit.pdb
end
basis
* library 6-31G*
end
title "Hartree-Fock Optimization"
task scf optimize
Which inevitably results in:
NWChem Input Module
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reading coordinates geom_read_file_pdb 0
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input error at line 9: at end of line looking for character string
load cit.pdb
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current input line :
9: load cit.pdb
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This error has not yet been assigned to a category
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For more information see the NWChem manual at https://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
0:0:reading coordinates geom_read_file_pdb:: 0
(rank:0 hostname:jaguar pid:8138):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
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