Hello everyone,
I'm trying to run VASP (4.6.26) on an Itanium-linux computer. The serial version seems to run fine (although I had to reduce the optimisation on radial.f90 to -O2), but the mpi version gives very wrong results for some calculations, even when everything is compiled with -O0. For other calculations the -O0 executable gives correct results.
Is anyone using the mpi version on Itanium-linux? Which compilers and BLAS versions are you using? I use ifort 9.0, mkl721, and the HP mpi in /contrib2/hpmpi. I've put input files for a testcase, along with my vasp.4.6 makefile and the correct and wrong OSZICAR output on
http://dutsm1078.stm.tudelft.nl/files.tar.gz
If someone is using the mpi version on Itanium, could you run these input files in parallel please and let me know the result?
kind greets,
Peter
t.p.c.klaver@qub.ac.uk
Incorrect mpi results on Itanium
Moderators: Global Moderator, Moderator
-
peterklaver
- Newbie
- Posts: 31
- Joined: Thu Apr 21, 2005 9:28 am
- Location: Netherlands
- Contact:
Incorrect mpi results on Itanium
Last edited by peterklaver on Fri Feb 10, 2006 2:39 pm, edited 1 time in total.
-
peterklaver
- Newbie
- Posts: 31
- Joined: Thu Apr 21, 2005 9:28 am
- Location: Netherlands
- Contact:
Incorrect mpi results on Itanium
Forget it, Martin Hilgeman from SGI helped me out already. It was some pesky little thing in mkl721 (undefined 'dlnu' internal mkl symbol). With mkl8 it works.
Peter
Peter
Last edited by peterklaver on Thu Feb 16, 2006 11:22 am, edited 1 time in total.