fireball_12.11_amber_14_ambertools_15
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fireball_12.11_amber_14_ambertools_15 [2017/03/04 00:55] dani created |
fireball_12.11_amber_14_ambertools_15 [2017/03/04 01:19] (current) |
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| - | Compile amber14 with AmberTools 15 | + | * Compile amber14 with AmberTools 15 |
| - | Download Fireball library and script | + | * Download Fireball library and script [[http://fireball.ftmc.uam.es/make_fireball_qmmm.tar.gz]] |
| - | Download Fdata for HCNO | + | * Download Fdata for HCNO [[http://fireball.ftmc.uam.es/Fdata_HCNO.tar.gz]] |
| - | Change the config.h file and (make serial) in sander folder. | + | * Change the config.h file and (make serial) in sander folder. |
| - | cd amber14 | + | |
| - | ./configure intel | + | cd amber14 |
| - | make install | + | ./configure intel |
| - | cd make_fireball_qmmm/ | + | make install |
| - | ./make.sh | + | cd make_fireball_qmmm/ |
| - | change : src/AmberTools/config.h | + | ./make.sh |
| - | cd AmberTools/src/sander/ | + | change : src/AmberTools/config.h |
| - | make serial | + | cd AmberTools/src/sander/ |
| - | //------------------------------------------ | + | make serial |
| - | Example of config.h : | + | //------------------------------------------ |
| - | #FLIBS= -lsff -lpbsa -lrism -lfftw3 -larpack -llapack -lblas -lnetcdf -lifport -lifcore -lsvml | + | Example of config.h : |
| - | 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= -lsff -lpbsa -lrism -lfftw3 -larpack -llapack -lblas -lnetcdf -lifport -lifcore -lsvml |
| - | FLIBS_PTRAJ= -larpack -llapack -lblas -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 |
| - | #FLIBSF= -larpack -llapack -lblas -lxblas-amb -lsvml | + | FLIBS_PTRAJ= -larpack -llapack -lblas -lifport -lifcore -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 | + | #FLIBSF= -larpack -llapack -lblas -lxblas-amb -lsvml |
| - | FLIBS_FFTW3= -lfftw3 | + | 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= -L/opt/intel/composerxe-2011.2.137/mkl/interfaces/fftw3xf/ | + | FLIBS_FFTW3= -lfftw3 |
| + | #FLIBS_FFTW3= -L/opt/intel/composerxe-2011.2.137/mkl/interfaces/fftw3xf/ | ||
fireball_12.11_amber_14_ambertools_15.1488585317.txt.gz · Last modified: 2017/03/04 00:55 (external edit)
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