[Wien] mixer error

2011-05-19 Thread 水牧 仁一朗
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[Wien] AFM initialization

2011-05-19 Thread Ghosh SUDDHASATTWA
in the UG it is not possible, still I want to check the -so contribution in the total energy. Can we do it? Thanks Regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110519

[Wien] AFM initialization

2011-05-19 Thread Stefaan Cottenier
Search the UG for all places where the string 'afm' appears, and read those sections carefully (not at least Sec. 4.5.4). You might have a look at the FAQ as well (http://www.wien2k.at/reg_user/faq/afm.html). Then reconsider whether what you did was right. For your other question, ponder what

[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-19 Thread Rostam Golesorkhtabar
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[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-19 Thread Ghosh SUDDHASATTWA
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[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-19 Thread Rostam Golesorkhtabar
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[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

2011-05-19 Thread Peter Blaha
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[Wien] problems in wien2k 10 run

2011-05-19 Thread Laurence Marks
For GPFS (and many NFS) '-assu buff' is needed and in fact I persuaded the people here to make this default using the environmental parameter which many other clusters do. Is this GPFS from IBM? If so, there is in fact a bug in it which Wien2k triggers by writing to the same file from different

[Wien] problems in wien2k 10 run

2011-05-19 Thread Laurence Marks
I am going to post my solution to similar issues, as maybe it will help others. In parallel_options on a big cluster that uses GPFS I have: setenv USE_REMOTE 1 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN mpirun -x LD_LIBRARY_PATH -x PATH -np _NP_ -machinefile _HOSTS_ _EXEC_