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fireball_18.02_ambertools_17 [2018/02/15 12:35] jesus |
fireball_18.02_ambertools_17 [2018/03/22 19:21] (current) |
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- | Download AmberTools17.tar in http://ambermd.org/ | + | Download AmberTools17.tar from http://ambermd.org/ |
tar -xvf AmberTools17.tar | tar -xvf AmberTools17.tar | ||
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cp $FIREBALLHOME/progs/QMMM/qm2/qm2_extern_fb_module.F90 $AMBERHOME/AmberTools/src/sander/ | cp $FIREBALLHOME/progs/QMMM/qm2/qm2_extern_fb_module.F90 $AMBERHOME/AmberTools/src/sander/ | ||
cp $FIREBALLHOME/progs/QMMM/qm2/depend $AMBERHOME/AmberTools/src/sander/ | cp $FIREBALLHOME/progs/QMMM/qm2/depend $AMBERHOME/AmberTools/src/sander/ | ||
- | cp $FIREBALLHOME/progs/QMMM/qm2/Makefile.sander.server $AMBERHOME/AmberTools/src/sander/ | + | cp $FIREBALLHOME/progs/QMMM/qm2/Makefile.sander.server $AMBERHOME/AmberTools/src/sander/Makefile |
cd $AMBERHOME | cd $AMBERHOME | ||
./configure -intelmpi intel | ./configure -intelmpi intel | ||
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cd $FIREBALLHOME/progs/QMMM/thym_qmmm | cd $FIREBALLHOME/progs/QMMM/thym_qmmm | ||
+ | wget http://fireball.ftmc.uam.es/Fdata_HCNO.tar.gz | ||
+ | tar -xvf Fdata_HCNO.tar.gz | ||
mpdboot | mpdboot | ||
- | mpiexec -n 1 -env I_MPI_DEVICE sock $FIREBALLHOME/progsfireball_server | + | mpiexec -n 1 -env I_MPI_DEVICE sock $FIREBALLHOME/progs/fireball_server |
mpiexec -n 1 -env I_MPI_DEVICE sock $AMBERHOME/bin/sander.MPI -O -i amber.in -o outmd -p thym_qmmm.prmtop -c thym_qmmm.inpcrd -x answer.mdcrd -r answer.rst | mpiexec -n 1 -env I_MPI_DEVICE sock $AMBERHOME/bin/sander.MPI -O -i amber.in -o outmd -p thym_qmmm.prmtop -c thym_qmmm.inpcrd -x answer.mdcrd -r answer.rst | ||