Hello
In attempting to use QM/MM (qm_theory='DFTB') and PIMD, it seems as though
/amber10/src/sander/multisander.f does not broadcast $AMBERHOME to all of
the "-ng" nodes. I say this because I get the following error, with "-ng
2".
In the 1st output file, so far so good:
...
Parameter files:
TYP (AT) TYP (AT) SK integral FILE
| 1 1 (H ) 1 (H ) /usr/local/apps/amber10/dat/slko/H-H.skf
...
But in the 2nd output file, it looks in the wrong place:
...
Parameter files:
TYP (AT) TYP (AT) SK integral FILE
| 1 1 (H ) 1 (H ) /dat/slko/H-H.skf
****************************************************
* !! A FILE NEEDED BY DFTB WAS NOT FOUND !! *
****************************************************
Missing file:
/dat/slko/H-H.skf
...
I appreciate any help on this
Andrew
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Received on Fri Apr 16 2010 - 11:00:02 PDT
