incorrect number of electrons in outcar with intel compiler
Posted: Wed Sep 01, 2010 3:34 am
I'm seeing a problem on at least three different computer clusters where the number of electrons calculated in each scf step is wrong. For example, the line in the outcar right before the calculation begins is
number of electron 368.0000000 magnetization
but the first scf step says
number of electron 419.7855588 magnetization
augmentation part 419.7855588 magnetization
needless to say, the calculation doesn't converge.
This only happens when using the intel compiler. When I switch to pathscale or pgi, it goes away. The math library doesn't seem to make a difference either since I get the error with the intel compiler whether I use mkl or gotoblas. Doesn't seem to depend on the mpi library either. It seems to depend on the machine architecture also since the intel compiled vasp works on two other clusters. I'm using 4.6.34 version of vasp
Has anyone else experienced this error before? The clusters I am using are chinook at pnl, and lonestar and ranger at tacc.
<span class='smallblacktext'>[ Edited ]</span>
number of electron 368.0000000 magnetization
but the first scf step says
number of electron 419.7855588 magnetization
augmentation part 419.7855588 magnetization
needless to say, the calculation doesn't converge.
This only happens when using the intel compiler. When I switch to pathscale or pgi, it goes away. The math library doesn't seem to make a difference either since I get the error with the intel compiler whether I use mkl or gotoblas. Doesn't seem to depend on the mpi library either. It seems to depend on the machine architecture also since the intel compiled vasp works on two other clusters. I'm using 4.6.34 version of vasp
Has anyone else experienced this error before? The clusters I am using are chinook at pnl, and lonestar and ranger at tacc.
<span class='smallblacktext'>[ Edited ]</span>