[gmx-users] Code precision is double message

Allen Mao amao at coh.org
Mon Jun 18 08:30:00 CEST 2012

So getting an error message when tying to run an MD simulation created in
4.0.5 on 4.5.5

These are the steps I followed, and help would be appreciated
untared FFTW-3.3.1
./configure --enable-threads --enable-float --prefix=$home/fftw-3.3.1
make install
untared gromacs-4.5.5
export CPPFLAGS="-I$home/fftw-3.3.1/include/"
export LDFLAGS="-L$home/fftw-3.3.1/lib"
./configure --prefix=$home/gromacs-4.5.5 --disable-shared
make install

No issues up to this point, no error message or anything.
When I try to run the following
$home/gromacs-4.5.5/bin/mdrun -s md_11.tpr -cpi md_10.cpt -cpo md_11.cpt

I get the following error message
Program mdrun, VERSION 4.5.5
Source code file: checkpoint.c, line: 546

Fatal error:
Precision mismatch for state entry nosehoover-xi, code precision is double,
file precision is float

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

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