前言
集群环境：Intel CPU + MKL + Intel MPI + Intel FFTW。
安装
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申请CPMD许可证，学术机构免费。
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邮件一般一周之内就回复了，下载安装文件和补丁。
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patch -p0 < patch.to.4612
patch -p0 < patch.to.4615
patch -p0 < patch.to.4616
patch -p0 < patch.to.4621
patch -p0 < patch.to.4624
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- 运行以下命令查询支持的硬件及编译器类型。
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./configure.sh PLATFORM
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- 查看某一支持类型的详细信息。
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./configure.sh -i LINUX-X86_64-INTEL
Configuration to build a serial cpmd executable for x86_64 using
the INTEL Fortran compiler.
./configure.sh -i LINUX-X86_64-INTEL-IMPI-FFTW
Configuration to build a parallel cpmd executable for a
Xeon Phi x86_64 machine using INTEL Fortran compiler
version 16/17 or later, intelMPI and MKL.
./configure.sh -i LINUX-X86_64-INTEL-MPI
Configuration to build a serial cpmd executable for x86_64 using
the INTEL Fortran compiler.
./configure.sh -i LINUX-X86_64-INTEL-MPI-FFTW
Configuration to build a parallel cpmd executable for x86_64 using
the INTEL Fortran compiler version 12 or later.
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集群上选择LINUX-X86_64-INTEL-IMPI-FFTW。
- 生成
MAKEFILE。
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./configure.sh LINUX-X86_64-INTEL-IMPI-FFTW
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- 修改
MAKEFILE。
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FFLAGS = -O2 -I$(MKLROOT)/include/fftw -xHOST -free -I${SRCDIR} -I${OBJDIR}
LFLAGS = -static-intel -mkl=cluster -xHOST -I$(MKLROOT)/include/fftw
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- 编译安装。
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make -j 20
# 查看物理CPU个数
cat /proc/cpuinfo| grep "physical id"| sort| uniq| wc -l
# 查看每个物理CPU中core的个数(即核数)
cat /proc/cpuinfo| grep "cpu cores"| uniq
# 查看逻辑CPU的个数
cat /proc/cpuinfo| grep "processor"| wc -l
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正常结束显示，
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a - mts_utils.mod.o
a - interface_utils.mod.o
a - my_para.o
a - compress.o
a - sysdepend.o
a - c_mem_utils.o
/usr/bin/ranlib /apps/soft/cpmd/cpmd4.3//lib/libcpmd.a
mpiifort -cpp -O2 -I/apps/soft/intel2017/compilers_and_libraries_2017.5.239/linux/mkl/include/fftw -xHOST -free -I/apps/soft/cpmd/cpmd4.3/src -I/apps/soft/cpmd/cpmd4.3//obj -o /apps/soft/cpmd/cpmd4.3//bin/cpmd.x timetag.o cpmd.o /apps/soft/cpmd/cpmd4.3//lib/libcpmd.a -static-intel -mkl=cluster -xHOST -I/apps/soft/intel2017/compilers_and_libraries_2017.5.239/linux/mkl/include/fftw
-rwxr-xr-x 1 root root 81526192 Jul 8 09:15 /apps/soft/cpmd/cpmd4.3//bin/cpmd.x
Compilation done.
make[1]: Leaving directory `/apps/soft/cpmd/cpmd4.3/obj'
[root@master cpmd4.3]#
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- 修改
.bashrc。
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# cpmd
export PATH=$PATH:/apps/soft/cpmd4.3/bin
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测试
下载测试包cpmd-test.tar.gz，在~/tddft文件夹内运行，
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# cpmd
mpirun -n 20 cpmd.x inp-1 > test_out1.log
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