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来自专栏量子化学
从零开始安装CP2K 8.1 (patched with PLUMED)
SCALAPACK_LDFLAGS="-L$MKL_HOME/lib/intel64-lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_sequential \ -lmkl_core -lmkl_blacs_intelmpi_lp64 SCALAPACK_FCFLAGS="-L$MKL_HOME/lib/intel64 -lmkl_scalapack_lp64-lmkl_gf_lp64 -lmkl_sequential \ -lmkl_core -lmkl_blacs_intelmpi_lp64
6.2K20发布于 2021-07-16
来自专栏仲儿的专栏
CONQUEST 编译安装指南 Intel 篇
mpif90 F77=mpif77 # Linking flags LINKFLAGS = -L$(MKLROOT)/lib/intel64 $(MKLROOT)/lib/intel64/libmkl_blacs_openmpi_lp64 intel64/libmkl_lapack95_lp64.a -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64
1.4K50编辑于 2022-10-28
来自专栏仲儿的专栏
第一性原理计算框架 CONQUEST 的安装与测试
compilersFC=mpiifortF77=$FC# Linking flagsLINKFLAGS = -L$(MKLROOT)/lib/intel64 $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64 intel64/libmkl_lapack95_lp64.a -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64
2.3K72编辑于 2022-12-23