[gmx-users] Running gromacs 4.6.5 on BGQ

[didymos]

Hi, 

I installed the newest version of gromacs on BGQ: 
I used these options for whole installation 
cmake -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=$HOME/gromacs-4.6.5/
-DGMX_DOUBLE=ON -DCMAKE_PREFIX_PATH=$HOME/fftw/  .. 


and this option for mdrun installation: 
cmake -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=$HOME/gromacs-4.6.5/
-DCMAKE_TOOLCHAIN_FILE=Platform/BlueGeneQ-static-XL-CXX -DGMX_DOUBLE=ON
-DCMAKE_PREFIX_PATH=$HOME/fftw/ .. 


And it installed without errors. 
But, whenever I try to run any gromacs tool both on access node or in the
queue I always end up with this error: 

/bgsys/source/srcV1R2M0.3103/comm/sys/buildtools/pami/common/bgq/BgqPersonality.h:102: 
/bgsys/source/srcV1R2M0.3103/comm/sys/buildtools/pami/common/bgq/BgqPersonality.h<102> 
Abort 

I tried to install with and without static links but it does not help
much... 
I use gcc 4.4.6 and XL 12.1.0 
Any ideas? 
Thank you. 
Best, 

tomek 

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