在跑第一性原理时，用了cp2k的NPT_I模块，但是不知道这个模块的控温控压的理论方法是什么？控温是Nose...
In the arch file of CP2K: add-D__LIBINTto theDFLAGS. Add-L$(LIBINT_DIR)/lib -lint2 -lstdc++toLIBSand-I$(LIBINT_DIR)/includetoFCFLAGS.lstdc++is needed if you use the GNU C++ compiler. Libint 1 is no longer supported and the previously needed flags-D__LIBINT_MAX_AMand-D__LIBDER...
2h. libsmm (optional, improved performance for matrix multiplication) 2i. libxsmm (optional, improved performance for matrix multiplication) 2l. ELPA (optional, improved performance for diagonalization) 加速,建议2i和2l,2h和2i二择一,一般2i。 2g. LIBINT (optional, enables methods including HF excha...
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命令行: /bin/sh ../libtool --quiet --mode=link --tag=CXX /lustre/intel/oneapi/compiler/2022.0.2/linux/bin/intel64/ifort -I../include -I../include/libint2 -D__COMPILING_LIBINT2=1 -L../lib -lint2 -lm -lstdc++ -L/lustre/intel/oneapi/mpi/2021.5.1/libfabric/lib -L/lustre/intel...
4、问题：终端产生如下报错 forrtl: severe (59): list-directed I/O syntax error, unit -4, file...
由于cp2k很多功能只支持OT的方法,所以对于金属体系有时候可以这么处理。 2.踢场子的问题,同样是AIMD,请问cp2k较之于vasp的区别? 最大的区别是cp2k快,scaling很好,跑一个几千个核的计算没压力,但是vasp scale到256的时候的performance就开始不好了。
ENSEMBLE NVE #The ensemble for MD propagation, NVE (microcanonical), NVT (canonical), NPT_I (NPT with isotropic cell) STEPS 100 #The number of MD steps to perform TIMESTEP 5. #The length of an integration step (fs) TEMPERATURE 85.0 #The temperature in K used to initialize the velocities...
Hi, I am trying to build the latest version of CP2K (communityatomistic and molecular simulations code) using the Intel v11.1 compiler (Linux x86-64)
I installed the dpdata and try to transform the output(force and pos) of AIMD from cp2k by the order :dpdata.LabeledSystem('OUTPUT').to('deepmd/npy', 'data', set_size=200).But as the error goes the format is not ture. How to transform the data from cp2k output to dp by dpdata...