前沿拓展：

wusa.exe

在遇到wusa.exe出錯(cuò)后，多半是因?yàn)橹辛肆髅ボ浖恼?span>誰(shuí)國(guó)下顯縣各劉執(zhí)貨權(quán)擊，如果您不太了解系統(tǒng)，不知道應(yīng)該把w質(zhì)西倒限政葉和沒(méi)承兩齊usa.exe放在哪，甚至于根本不了解在哪才能進(jìn)行wusa.exe下載，可來(lái)自以使用金山衛(wèi)士對(duì)wusa.exe進(jìn)行修復(fù).具體**作

(1) 軟件本**于網(wǎng)盤CP2K-2022.2/cp2k-2022.2.tar.bz2，利用如下命令進(jìn)行解壓：

tar -xvf cp2k-2022.2.tar.bz2

(2) 進(jìn)入解壓后的目錄并且創(chuàng)建build文件夾：

cd /home/yjy/softwares/cp2k-2022.2/tools/toolchain/mkdir build

第二將網(wǎng)盤下載的CP2K-2022.2/toolchains中的所有工具包**到 build文件夾里。

(3) 編譯部署工具鏈：

./install_cp2k_toolchain.sh —with-sirius=no —with-openmpi=install —with-plumed=install

會(huì)看到如下編譯信息：

MPI is detected and it appears to be OpenMPICompiling with 32 processes.==================== Finding GCC from system paths ====================path to gcc is /home/yjy/softwares/gcc9//gcc-9.3.0//bin/gccpath to g++ is /home/yjy/softwares/gcc9//gcc-9.3.0//bin/g++path to gfortran is /home/yjy/softwares/gcc9//gcc-9.3.0//bin/gfortranFound include directory /usr/includeFound lib directory /home/yjy/softwares/gcc9/gcc-9.3.0/lib64Step gcc took 0.00 seconds.Step intel took 0.00 seconds.==================== Getting proc arch info using OpenBLAS tools ====================OpenBLAS-0.3.20.tar.gz is foundOpenBLAS detected LIBCORE = zenOpenBLAS detected ARCH = x86_64==================== Installing CMake ====================cmake-3.22.1-linux-x86_64.sh is foundInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/cmake-3.22.1Step cmake took 1146.00 seconds.==================== Installing OpenMPI ====================openmpi-4.1.1.tar.gz is foundInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1Found directory /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/binFound directory /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/libFound directory /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/includempirun is installed as /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpirunmpicc is installed as /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpiccmpicxx is installed as /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpicxxmpif90 is installed as /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpif90Step openmpi took 1490.00 seconds.==================== Installing OpenBLAS ====================OpenBLAS-0.3.20.tar.gz is foundInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openblas-0.3.20Step openblas took 351.00 seconds.==================== Installing FFTW ====================fftw-3.3.10.tar.gz is foundInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/fftw-3.3.10Step fftw took 202.00 seconds.==================== Installing LIBINT ====================libint-v2.6.0-cp2k-lmax-5.tgz is foundInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5Step libint took 1553.00 seconds.==================== Installing LIBXC ====================libxc-5.2.3.tar.gz is foundInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxc-5.2.3Step libxc took 251.00 seconds.==================== Installing Libx**m ====================libx**m-1.17.tar.gz is foundInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libx**m-1.17Step libx**m took 81.00 seconds.==================== Installing ScaLAPACK ====================scalapack-2.1.0.tgz is foundInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/scalapack-2.1.0Step scalapack took 139.00 seconds.==================== Installing CO**A ====================CO**A-v2.5.1.tar.gz is foundInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/CO**A-2.5.1Step co**a took 75.00 seconds.==================== Installing ELPA ====================elpa-2021.11.002.tar.gz is foundpatching file nvcc_wrapInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpuStep elpa took 605.00 seconds.Step ptscotch took 0.00 seconds.Step superlu took 1.00 seconds.Step pexsi took 0.00 seconds.Step quip took 0.00 seconds.==================== Installing gsl ====================gsl-2.7.tar.gz is foundInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/gsl-2.7Step gsl took 144.00 seconds.==================== Installing PLUMED ====================plumed-src-2.8.0.tgz is foundInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/plumed-2.8.0Step plumed took 225.00 seconds.Step hdf5 took 0.00 seconds.Step libvdwxc took 0.00 seconds.==================== Installing spglib ====================spglib-1.16.2.tar.gz is foundInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/spglib-1.16.2Step spglib took 9.00 seconds.==================== Installing libvori ====================libvori-220621.tar.gz is foundInstalling from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libvori-220621Step libvori took 62.00 seconds.Step spfft took 0.00 seconds.Step spla took 0.00 seconds.Step sirius took 0.00 seconds.==================== generating arch files ====================arch files can be found in the /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch subdirectoryWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.s**pWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_static.s**pWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.sdbgWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_coverage.sdbgWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.p**pWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.pdbgWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_static.p**pWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_warn.p**pWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_coverage.pdbg========================== usage =========================Done!Now copy: cp /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/* to the cp2k/arch/ directoryTo use the installed tools and libraries and cp2k versioncompiled with it you will first need to execute at the prompt: source /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/setupTo build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION=”s**p sdbg p**p pdbg”arch files for GPU enabled CUDA versions are named “local_cuda.*”arch files for GPU enabled HIP versions are named “local_hip.*”arch files for OpenCL (GPU) versions are named “local_opencl.*”arch files for coverage versions are named “local_coverage.*”Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers.It is possible to use the provided CP2K arch files as guidance.

(4) 編譯CP2K本體：

cp ./install/arch/* ../../arch/source ./install/setup && cd ../..make -j 32 ARCH=local VERSION=“s**p p**p”

成功編譯完后會(huì)有如下信息：

/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpif90 -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops -I‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/include’ -I‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openblas-0.3.20/include’ -I‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/fftw-3.3.10/include’ -I‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include’ -I‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxc-5.2.3/include’ -I‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libx**m-1.17/include’ -I‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/CO**A-2.5.1/include’ -I‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules’ -I‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa’ -I‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/gsl-2.7/include’ -I/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/spglib-1.16.2/include -fbacktrace -ffree-form -fimplicit-none -std=f2008 -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -D__LIBX**M -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__SCALAPACK -D__CO**A -D__ELPA -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__COMPILE_ARCH=“”local“” -D__COMPILE_DATE=“”Fri Nov 11 10:45:51 CST 2022“” -D__COMPILE_HOST=“”master“” -D__COMPILE_REVISION=“”git:a95ec40“” -D__DATA_DIR=“”/home/yjy/softwares/cp2k-2022.2/data“” -Wl,–enable-new-dtags -L‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/lib’ -Wl,-rpath=‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/lib’ -L‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openblas-0.3.20/lib’ -Wl,-rpath=‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openblas-0.3.20/lib’ -L‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/fftw-3.3.10/lib’ -Wl,-rpath=‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/fftw-3.3.10/lib’ -L‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib’ -L‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxc-5.2.3/lib’ -Wl,-rpath=‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxc-5.2.3/lib’ -L‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libx**m-1.17/lib’ -Wl,-rpath=‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libx**m-1.17/lib’ -L‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/scalapack-2.1.0/lib’ -Wl,-rpath=‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/scalapack-2.1.0/lib’ -L‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/CO**A-2.5.1/lib’ -Wl,-rpath=‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/CO**A-2.5.1/lib’ -L‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu/lib’ -Wl,-rpath=‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu/lib’ -L‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/gsl-2.7/lib’ -Wl,-rpath=‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/gsl-2.7/lib’ -L‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/plumed-2.8.0/lib’ -Wl,-rpath=‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/plumed-2.8.0/lib’ -L‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/spglib-1.16.2/lib’ -Wl,-rpath=‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/spglib-1.16.2/lib’ -L‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libvori-220621/lib’ -Wl,-rpath=‘/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libvori-220621/lib’ -L/home/yjy/softwares/cp2k-2022.2/lib/local/p**p -o /home/yjy/softwares/cp2k-2022.2/exe/local/cp2k.p**p cp2k.o -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kdbt -lcp2ktas -lcp2kdbm -lcp2kgrid -lcp2kgridcpu -lcp2kgridref -lcp2kgridcommon -ldbcsrarnoldi -ldbcsrx -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kpw_env -lcp2kinput -lcp2kpw -lcp2kgpu -lcp2kfft -lcp2kfpga -lcp2kfm -lcp2kcommon -lcp2koffload -lcp2kmpiwrap -lcp2kbase -L/home/yjy/softwares/cp2k-2022.2/lib/local/p**p/exts/dbcsr -ldbcsr -lsymspg -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lelpa_openmp -lco**a_prefixed_pxgemm -lco**a -lcosta -lscalapack -lx**mf -lx**m -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lopenblas -lvori -lstdc++ -lstdc++cd /home/yjy/softwares/cp2k-2022.2/exe/local; ln -sf cp2k.p**p cp2k_shell.p**pcd /home/yjy/softwares/cp2k-2022.2/exe/local; ln -sf cp2k.p**p cp2k.popt

(5) 把以下內(nèi)容加入到~/.bashrc文件里：

#source /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/setupexport PATH=$PATH:/home/yjy/softwares/cp2k-2022.2/exe/local

(6) 利用網(wǎng)盤CP2K-2022.2/test目錄下的測(cè)試文件進(jìn)行測(cè)試：

source ~/softwares/gcc9/env.shsource /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/setupmpirun -np 4 cp2k.popt test.inp |tee test.out

(7) 網(wǎng)盤CP2K-2022.2/cp2kmonitor文件是本人編寫的**CP2K幾何結(jié)構(gòu)優(yōu)化輸出的腳本，感興趣的童鞋可以給它加上可執(zhí)行權(quán)限后丟到/home/yjy/softwares/cp2k-2022.2/exe/local目錄里使用。具體使用方法參見(jiàn)：

《CP2K幾何優(yōu)化的**/診斷小腳本-cp2kmonitor》

http://bbs.keinsci.com/thread-28109-1-1.html

拓展知識(shí)：