I run Wien2k with MVAPICH2 + ifort 11.0.074 + Intel MKL 10.1.0.015 on a regular basis. It is very stable. I used maximum 256 cores and can provide further details, if necessary.
Oleg -- Oleg Rubel, PhD Thunder Bay Regional Research Institute Homepage: http://www.tbrri.com/~orubel/ >>> Laurence Marks <L-marks at northwestern.edu> 01/10/10 10:24 AM >>> Has anyone got anywhere with running Wien2k on the Teragrid (specifically Queenbee). I'm using version 9.1 with ifort 10.1/cmkl and have compiled using both mvapich and mvapich2. So far mvapich "works", but larger lapw1_mpi using 256 cores hang which I cannot get mvapich2 to even run the straight mpi benchmark. N.B., has anyone got mvapich2 and/or mpich2 working with mkl for larger mpi jobs? -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien