[Wien] optimization

2008-04-09 Thread Santhy Jaiker
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080409/1a159eef/attachment.html

[Wien] Where is the MKL?

2008-04-09 Thread Gerhard Fecher
Youre R_LIB Options seem to be incomplete and why do you use -lmkl_lapack64 ? if you did not set ldconfig -because you like to work with different versions of the libraries- then you always have to give the complete -L option with the libraries. Did you set all environment variables like

[Wien] Where is the MKL?

2008-04-09 Thread Dr. Sharat Chandra
Hi You have to run the proper mklvars*.sh or mklvars*.csh file depending on your shell (whether bash or csh/tcsh) at the login time (put it in the .bashrc or .tcshrc). Regards Sharat Chandra

[Wien] optimization

2008-04-09 Thread Peter Blaha
Certainly the message: mini.error (stop in mini forces small) is NOT an error, but leads to a stop because the optimization has finished properly. The lapw1.error (Cholesky INFO = 2198 'SECLR4' - POTRF (scalarpack/lapack) failed) is a real error. Often it comes because your structure is wrong

[Wien] optimization

2008-04-09 Thread Santhy Jaiker
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080409/d09724f7/attachment.html

[Wien] segmentation fault in lapw0

2008-04-09 Thread Aihua Zhang
Dear Wien2k team, I have compiled wien2k using pgf90 (6.1) and acml and there is no problem with the TiC example. But when I try to calculate my realistic system, it stops with segmentation fault in lapw0. Debugging the resulted core shows the last call is sphbes. Then I compiled lapw0 again