OpenMP + MPI Functionality

dws70 daniel... at
Fri May 18 20:19:35 CEST 2012

I've been trying to install the psmp (OpenMP + MPI) variant of CP2K
(the 2.2 version from Oct, 2011) on a Linux cluster here. I've tried
different compilers (ifort, gfortran 4.4) and MPI libraries
(OpenMPI 1.4.4 and 1.5.5, MPICH2 1.4.1) and while I've had no
difficulty compiling a binary, it invariably crashes rapidly on the
H2O-32.inp test with MPI errors or NaN energy values. The sopt and
popt versions of CP2K run fine on this machine but I have a user who
wants to exploit CP2K's hybrid parallelism so I'm wondering if someone
who has a working install of the psmp version of CP2K could give me
some details about the configuration (compilers, libraries,
compilation options etc.) that permitted this so I can try to
duplicate it locally.


More information about the CP2K-user mailing list