(By quoting Sergey Chulkov) Please install the package libfftw3-double3 from the Ubuntu
repository, then recompile CPMD with the following options:
复制代码
- CPPFLAGS = -D__Linux -D__PGI -D__GNU -DFFT_FFTW3 -DPOINTER8
- LFLAGS = -L/usr/lib -llapack -lblas -lfftw3
ChemiAndy 发表于 2015-6-28 11:08
Quantum Espresso, cp2k
youyno 发表于 2019-3-4 09:59
有CP2K为啥还要CPMD
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