standard benchmark fails
Posted: Wed Nov 04, 2009 5:18 pm
Dear users and developers,
compiling vasp4_6 worked without problems on a quad core Intel system. In order to prepare for a bigger installation with mpi the actual installation is only serial using the intel mkl for blas and lapack, and leaving the rest as it comes out of the box.
Compiler: ifort/10.1.015
IntelMKL: imkl/10.0.3.020
in order to check the installation the bench and bench.Hg were chosen. Unfortunately both tests fail with messages:
...
very serious problems the old and the new charge density differ
...
Trying different compiler switches and optimization levels does not alter this effect.
Also setting IALGO=48 in bench as described elswhere does not help.
A successful compilation with failing standard tests is not really satisfactory, so a hint to get a first unoptimized installation properly would be very helpful.
compiling vasp4_6 worked without problems on a quad core Intel system. In order to prepare for a bigger installation with mpi the actual installation is only serial using the intel mkl for blas and lapack, and leaving the rest as it comes out of the box.
Compiler: ifort/10.1.015
IntelMKL: imkl/10.0.3.020
in order to check the installation the bench and bench.Hg were chosen. Unfortunately both tests fail with messages:
...
very serious problems the old and the new charge density differ
...
Trying different compiler switches and optimization levels does not alter this effect.
Also setting IALGO=48 in bench as described elswhere does not help.
A successful compilation with failing standard tests is not really satisfactory, so a hint to get a first unoptimized installation properly would be very helpful.