* | exist. Data directory path: /home/gridsan/cdeng/cp2k-2024.2/data * * O/| ...
* | not exist. Data directory path: /home/dodo/CP2KKKK/PW27/data * * O/| ...
# so the binary folder should point to the build directory env PATH=%{buildroot}${bindir}:${PATH} \ LD_LIBRARY_PATH=%{buildroot}${libdir} \ tests/do_regtest.py %{buildroot}${bindir} ${test_mpi_args[@]} tests/do_regtest.py ${test_common_args[@]} %{_vpath_builddir}/bin $...
一步完成所有插件编译,没有任何报错。 plumed=installMPIisdetectedanditappearstobeOpenMPICompilingwith56processes.===FindingGCCfromsystempaths===pathtogccis/usr/bin/gccpathtog++is/usr/bin/g++pathtogfortranis/usr/bin/gfortranFoundincludedirectory/usr/includeStepgcctook0.00seconds.===Gettingprocarchinfousing...
The Makefile automatically compiles in the path to the data directory via the flag-D__DATA_DIR. If you want to compile in a different path, set the variableDATA_DIRin your arch-file. -D__NO_STATM_ACCESS- Do not try to read from /proc/self/statm to get memory usage information. Th...
source /opt/cp2k-toolchain/install/setup export PATH=$PATH:/opt/cp2k/exe/local export CP2K_DATA_DIR=/opt/cp2k/data export OMP_NUM_THREADS=1 测试一下效果: singularity exec -B ${PWD}:/mnt -H /mnt cp2k2022/ mpirun -np 8 cp2k H2O-hybrid-b3lyp.inp |tee H2O-hybrid-b3lyp.out ...
path to g++is/usr/bin/g++path to gfortran is/usr/bin/gfortran Found include directory/usr/include Step gcc took0.00seconds.===Getting proc arch info using OpenBLAS tools===OpenBLAS-0.3.19.tar.gz is found OpenBLAS detectedLIBCORE=haswell OpenBLAS detectedARCH=x86...
初步怀疑是GCC编译器默认加载的include directory是系统路径,不是用户路径。于是尝试修改include头文件路径,网上搜了半天,基本上都是提示修改C_INCLUDE_PATH和CPLUS_INCLUDE_PATH到gcc的include下,但是修改后仍然无效。 搞了半天,终于查到原因了,关键词搞错了,网上那些帖子有误导。
PP LIBRARY PATH { path name } Path to the directory with the pseudo potential database files. Default: the current working directory PROJECT { string } Name of the actual project. default: project 4.3 Section &IO In this section the names of input and/or output files can be modi...
A CP2K binary distribution need only be unzipped and can be run directly in the resulting directory. To view instructions for building from source code, see How to compile the CP2K code. Before you install CP2K, you need to deploy and connect to a VM or HPC Cluster. For information ...