[Octopus-users] XC Library in parallel
dstrubbe at berkeley.edu
Tue Oct 6 00:06:54 WEST 2009
Can you send an input file that suffers from this problem about coordinates
being set to zero?
On Mon, Oct 5, 2009 at 2:31 PM, Conn O'Rourke
<conn.orourke at googlemail.com>wrote:
> Hi David,
> Sorry about about being vague.
> If I input the coordinates in a block in the inp file and run in parallel
> the coordinates get set to zero, a problem which doesn't occur if octopus
> read them in from an .xyz file.
> If I run the code with the same inp file in serial the code accepts the
> coordinates as negative.
> On Mon, Oct 5, 2009 at 8:09 PM, David Strubbe <dstrubbe at berkeley.edu>wrote:
>> Can you be more specific about what "seems to dislike having negative
>> coordinate values" means?
>> David Strubbe
>> On Mon, Oct 5, 2009 at 10:31 AM, Conn O'Rourke <
>> conn.orourke at googlemail.com> wrote:
>>> Hi All,
>>> I have built the mpi version of octopus-3.1.0 and it runs fine with the
>>> default LDA XC functional, but when I try to use a different functional the
>>> code can't seem to find it.
>>> I have added the libxc.a path to $LD_LIBRARY_PATH but it still cannot
>>> find it and a blank is left under the theory level section of the log file:
>>> **************************** Theory Level ****************************
>>> Input: [TheoryLevel = dft]
>>> Exchange and correlation:
>>> Any suggestions as to what I might have done incorrectly?
>>> Also the code in parallel seems to dislike having negative coordinate
>>> values if input in the inp file, but accepts them if input as a .xyz file.
>>> is this a known bug or something I have done incorrectly in my build.
>>> Thanks in advance.
>>> Octopus-users mailing list
>>> Octopus-users at tddft.org
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