[gmx-users] install gromacs 4.5.5 on cluster
song.yongshun at 163.com
Tue Apr 2 15:24:40 CEST 2013
hello gromacs users,
I was trying to install gromacs 4.5.5 on the cluster.
the cluster info:
Linux mgr.itp 2.6.9-55.0.2.ELsmp #1 SMP Tue Jun 26 14:14:47 EDT 2007 x86_64 x86_64 x86_64 GNU/Linux
I have successfully installed fftw3 and gsl on it.
then I try to install the Gromacs 4.5.5 with the following commad:
export CPPFLAGS="-I$HOME/Software/gsl-1.13/include/gsl -I$HOME/Software/fftw-3.2.2/include -I/opt/vltmpi/OPENIB/mpi.icc.rsh/include"
export LDFLAGS="-L$HOME/Software/gsl-1.13/lib -L$HOME/Software/fftw-3.2.2/lib -L/opt/vltmpi/OPENIB/mpi.icc.rsh/lib"
./configure --prefix=$HOME/Software --enable-mpi --with-fft=fftw3 --with-gsl --enable-double --program-suffix=_mpi
no problem until here.
error came up like this:
/usr/include/md5.h(27): error: identifier "UINT4" is undefined
UINT4 state; /* state (ABCD) */
/usr/include/md5.h(28): error: identifier "UINT4" is undefined
UINT4 count; /* number of bits, modulo 2^64 (lsb first) */
Does anyone know how to solve this problem?
By the I have tried install on my personal computer with the same command,it's succeed.
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