Install siesta and transiesta (siesta-3.2-pl-5.tar.gz) on the HLRN-smp system 1) load related modules module unload sw.mpp1 module load sw.smp1 module load intel.studio/14.0.1.106 module load openmpi/1.8.4-intel 2) cd siesta-3.0-b/Obj/ 3) sh ../Src/obj_setup.sh 4) ...
# Flags for Linux using IFC and MKL # If you are getting undefined reference errors in the external # subroutine calls try some combinations of the flags below. # -DAUSLAPACK # -DAUSBLAS FORTRAN = ifort FFLAGS = -O3 -fpp -M../$(COMDIR) SUF = .f90 # Uncomment the lines be ...
参考 https://portal.pawsey.org.au/docs/Supercomputers/Magnus/Quantum_Espresso module swap PrgEnv-cray PrgEnv-intel export CC=cc; export FC=ftn; export F77=ftn; ./configure --enable-parallel --enable-openmp --prefix=`pwd` For implicit threading mode, a prerequisite is to have an F ...
参考: http://blog.sina.com.cn/s/blog_4aba6f3d0100wjoe.html 先python2.7的安装 ./configure --prefix=/home/ljzhou86/app/python2.7 make make install vi ~/.bashrc export PATH=$PATH:/home/ljzhou86/app/python2.7:/home/ljzhou86/app/python2.7/bin phonopy计算所需要 ...