fireball_12.11_amber_14_ambertools_15
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fireball_12.11_amber_14_ambertools_15 [2017/03/04 01:19] |
fireball_12.11_amber_14_ambertools_15 [2017/03/04 01:19] dani |
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| + | * Compile amber14 with AmberTools 15 | ||
| + | * Download Fireball library and script [[http://fireball.ftmc.uam.es/make_fireball_qmmm.tar.gz]] | ||
| + | * Download Fdata for HCNO [[http://fireball.ftmc.uam.es/Fdata_HCNO.tar.gz]] | ||
| + | * Change the config.h file and (make serial) in sander folder. | ||
| + | |||
| + | cd amber14 | ||
| + | ./configure intel | ||
| + | make install | ||
| + | cd make_fireball_qmmm/ | ||
| + | ./make.sh | ||
| + | change : src/AmberTools/config.h | ||
| + | cd AmberTools/src/sander/ | ||
| + | make serial | ||
| + | //------------------------------------------ | ||
| + | Example of config.h : | ||
| + | #FLIBS= -lsff -lpbsa -lrism -lfftw3 -larpack -llapack -lblas -lnetcdf -lifport -lifcore -lsvml | ||
| + | FLIBS= -larpack -L/opt/intel/composerxe-2011.2.137/mkl//lib/intel64 -Wl,--start-group /opt/intel/composerxe-2011.2.137/mkl//lib/intel64/libmkl_intel_lp64.a /opt/intel/composerxe-2011.2.137/mkl//lib/intel64/libmkl_sequential.a /opt/intel/composerxe-2011.2.137/mkl//lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -L/opt/intel/composerxe-2011.2.137/lib/intel64/ -lifport -lifcore -lm | ||
| + | FLIBS_PTRAJ= -larpack -llapack -lblas -lifport -lifcore -lsvml | ||
| + | #FLIBSF= -larpack -llapack -lblas -lxblas-amb -lsvml | ||
| + | FLIBSF= -larpack -L/opt/intel/composerxe-2011.2.137/mkl//lib/intel64 -Wl,--start-group /opt/intel/composerxe-2011.2.137/mkl//lib/intel64/libmkl_intel_lp64.a /opt/intel/composerxe-2011.2.137/mkl//lib/intel64/libmkl_sequential.a /opt/intel/composerxe-2011.2.137/mkl//lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm | ||
| + | FLIBS_FFTW3= -lfftw3 | ||
| + | #FLIBS_FFTW3= -L/opt/intel/composerxe-2011.2.137/mkl/interfaces/fftw3xf/ | ||
fireball_12.11_amber_14_ambertools_15.txt ยท Last modified: 2017/03/04 01:19 (external edit)
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