Energy difference on different Platforms
Posted: Thu Jul 24, 2008 3:05 pm
I run VASP on a Athlon Linux cluster compiled with the makefile:
makefile.linux_ifc_ath
and on the Jülich IBM cluster JUMP running on POWER6
For a calculation on LiCoO2 on those two machines I get two different TOTEN for the same input namely:
-335.795219 eV on JUMP
-335.916387 eV on the Athlon cluster
I have no idea, what the problem might be. I tried different optimizations (O3 and O2) without any effect on the JUMP Cluster. But I had to use O2 on the athlon cluster to get the same energy result for parallel and serial calculations.
Thanks in advance
makefile.linux_ifc_ath
and on the Jülich IBM cluster JUMP running on POWER6
For a calculation on LiCoO2 on those two machines I get two different TOTEN for the same input namely:
-335.795219 eV on JUMP
-335.916387 eV on the Athlon cluster
I have no idea, what the problem might be. I tried different optimizations (O3 and O2) without any effect on the JUMP Cluster. But I had to use O2 on the athlon cluster to get the same energy result for parallel and serial calculations.
Thanks in advance