Hi,
I recently installed Amber14 and AmberTools14. I followed instructions from
the IT guys from my group, and did:
tar jxvf AmberTools14.tar.bz2
tar jxvf Amber14.tar.bz2
cd amber14
export AMBERHOME=`pwd`
module purge
module load openmpi
export MKL_HOME=/opt/intel/composer_xe_2013_sp1.0.080/mkl
./configure -mpi intel
make install
echo "source $AMBERHOME/amber.sh" >> ~/.bashrc
I used MKL because I wanted to decrease the computational time required by
QM/MM molecular dynamics. I've been able to run QM/MM MD succesfully, but
as I am now getting ready to start binding energy calculations, I realized
that MMPBSA did not install correctly. There is no mmpbsa_py_energy in
$AMBERHOME/bin so I am getting the error that mmpbsa_py_energy could not be
found.
I am attaching the mpi4py_install.log file. There seems to be an error in
there related to mpe.h. I don't really know what other information might be
helpful. Let me know what other files might be useful and I will attach
them.
Thanks,
Laura
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Apr 04 2015 - 12:00:04 PDT
