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module purge module load intel-cc-11/11.1.072 module load fftw/3.2.2-intel module load intel-cmkl-11/11.1.072 module load intel-tools-11/11.1.072 module load fftw/3.3-alpha-intel module unload intel-mpi/4.0.0.027 module list Currently Loaded Modulefiles: 1) intel-cc-11/11.1.072 2) intel-fc-11/11.1.072 3) intel-cmkl-11/11.1.072 4) intel-tools-11/11.1.072 5) fftw/3.3-alpha-intel cd /sw/VASP/5.2.12 tar -zxvf /data1/vasp.5.2.12.tar.gz mv vasp.5.2 vasp.5.2-intel cd /sw/VASP/5.2.12/vasp.5.2-intel cp makefile.linux_ifc_P4 Makefile >>>>>>> diff Makefile makefile.linux_ifc_P4 53c53 < FC=ifort --- > FC=ifc 126d125 < BLAS=-L/sw/sdev/intel/Compiler/11.1/072/mkl/lib/em64t -lmkl_lapack -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread 131c130 < #BLAS= /opt/libs/libgoto/libgoto.so --- > BLAS= /opt/libs/libgoto/libgoto.so 134c133 < LAPACK= ../vasp.5.lib-intel/lapack_double.o --- > LAPACK= ../vasp.5.lib/lapack_double.o 141,142c140,141 < LIB = -L../vasp.5.lib-intel -ldmy \ < ../vasp.5.lib-intel/linpack_double.o $(LAPACK) \ --- > LIB = -L../vasp.5.lib -ldmy \ > ../vasp.5.lib/linpack_double.o $(LAPACK) \ >>>>>>>>> make 2>&1 |tee make_vasp52_serial_intel.txt |
VASP-5.4.1
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module purge
module load intel-mpi/4.0.0.027
module load intel-tools-11/11.1.072
module load fftw/3.2.2-intel
cd /sw/VASP/5.4.1/intel-serial
cp arch/makefile.include.linux_intel_serial makefile.include
vi makefile.include
Add this: MKLROOT=/sw/sdev/intel/Compiler/11.1/072/mkl
make |