parallelisation with CELL_OPT

isaac sugden isaac... at gmail.com
Mon Dec 16 19:53:42 CET 2013


Hi everyone.
Having had some trouble getting a cell opt job of my own to run, I have 
discovered a bug in the test jobs. using cell-1.inp from the regtest/QS/ 
directory, it completes on one core, but produces a messy error that I cant 
untangle easily. the files are attached. Is this a known problem? (CP2K 
version 2.3.43 (Development Version)). if there is a workaround perhaps I 
can use it on my own job, as 1 core is a little difficult to use in this 
case.
many thanks in advance
Isaac
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131216/06b7072c/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: popt.error
Type: application/octet-stream
Size: 2106 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131216/06b7072c/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: popt.log
Type: application/octet-stream
Size: 40958 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131216/06b7072c/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: sopt.log
Type: application/octet-stream
Size: 220613 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131216/06b7072c/attachment-0002.obj>


More information about the CP2K-user mailing list