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| Code Block |
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export FCFLAGS="-O2 -DLINUX -D_FILE_OFFSET_BITS=64 -D_LARGEFILE64_SOURCE -ffree-line-length-0" export CFLAGS="-O2 -DLINUX -D_FILE_OFFSET_BITS=64 -D_LARGEFILE64_SOURCE" export CXXFLAGS=$CFLAGS export CPPFLAGS=$CFLAGS ./configure CC=mpicc CXX=mpicxx FC=mpif90 FCFLAGS="-O2" CFLAGS="-O2" CXXFLAGS="-O2" --with-fc-vendor=intel -with-fft-flavor=fftw3-mkl --with-fft-libs="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core" --with-linalg-flavor=mkl --enable-mpi --with-mpi-prefix=/usr/lib64/mvapich2-intel-2.2 --enable-64bit-flags --disable-debug --with-dft-flavor="none" --with-trio-flavor="none" --enable-mpi-inplace --enable-mpi-ioDostupne verzije su: |
Dostupne verzije su:
| Verzija | Modul |
|---|---|
| 8.8.4 | abinit/8.8.4 |
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Bitno: nužno je koristiti paralelne okoline *mpisingle.
Gromacs
Quantum Espresso je preveden s Intel 2019 i MVAPICH2 2.2 i parametrima:
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export CFLAGS="-O3 -I/opt/intel/mkl/include/intel64/ilp64 -I/opt/intel/mkl/include -I/opt/intel/mkl/include/fftw"
export LIBS="-O3 /opt/intel/mkl/lib/intel64/libmkl_blas95_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_lapack95_ilp64.a -L/opt/intel/mkl/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl"
export DEFOPTS="-DGMX_BUILD_MDRUN_ONLY=on -D BUILD_SHARED_LIBS=OFF -DCMAKE_SKIP_RPATH:BOOL=ON -DCMAKE_SKIP_BUILD_RPATH:BOOL=ON -DGMX_X11=ON -DCMAKE_C_FLAGS_RELEASE= -DCMAKE_CXX_FLAGS_RELEASE= -DCMAKE_INSTALL_PREFIX=/usr -DGMX_FFT_LIBRARY=mkl -DGMX_SIMD=None"
export CC=mpicc
export CXX=mpicxx
export F77=mpif77
export F90=mpif90
export FC=mpif90 |
Dostupne verzije su:
| Verzija | Modul |
|---|---|
| 2018.3 | gromacs/2018.3 |
Primjer korištenja:
| Code Block |
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module load gromacs/2018.4
mpirun_rsh -np $NSLOTS -hostfile $TMPDIR/machines mdrun ... |
Quantum Espresso
Quantum Espresso je preveden s Intel 2019 i MVAPICH2 2.2 i parametrima:
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