2:29:33 PM PDT - Mon, Jul 2nd 2012 |
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Hi Vincent,
This must be a very large system, you are the first running into this limit as far as I know. How many atoms/basis functions is the system you are trying to do?
There is no simple environment variable that can be set. You will have to go to src/nwdft/include/cdft.h and increase some parameters. In this file the MXqshells is around line 106. After changing this you should in src/nwdft do a "make clean" followed by the normal "make ..." command you use. Then in src/ do a "make link".
Bert
Quote:Vmeunier Jul 2nd 2:41 pmGood morning,
I'm trying to run a large DFT calculation and I get the following error message:
grid_list: Too many quadrature shells.
followed by:
grid_list: raise MXqshells to 90001
Any idea how I can fix this? (I can't find anything about MXqshells in the manual).
Thanks,
Vincent
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