![]() ![]() It is possible to run cp2k from any directory on your own machine by adding a line to your. It may take quite a while until a compilation is completed. Type make command as follows: make ARCH=Darwin-IntelMacintosh-gfortran VERSION=sopt Launch the Terminal and change the working directory to cp2k-2.6.2/makefiles. Save it as Darwin-IntelMacintosh-gfortran.sopt in the cp2k-2.6.2/arch directory alongside the other ARCH files. Once you are in this directory open a new file called Darwin-IntelMacintosh-gfortran.sopt, copy and paste the following lines into this file.ĭFLAGS = -D_NO_STATM_ACCESS -D_ACCELERATEįCFLAGS = -O2 -ffast-math -funroll-loops \ Unpack the compressed tar.bz2 file by using the following command from the Apple terminal: tar -xvf cp2k-2.6.2.tar.bz2Ĭhange directory to cp2k-2.6.2/arch. If you find cp2k.sopt in cp2k-2.6.2/exe directory, then compilation is successfully done. Run the make command as follows in order to compile cp2k: make ARCH=Cygwin-i686-gfortran VERSION=sopt Save this file (again if you use vim type ESC and then ':wq').įinally change directory to cp2k-2.6.2/makefiles. OBJECTS_ARCHITECTURE = machine_gfortran.o Once you are in this directory open a new file called Cygwin-i686-gfortran.soptĬopy the following lines and paste into the newly opened Cygwin-i686-gfortran.sopt file: CC = ccįCFLAGS = -g -O2 -ffast-math -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS) In order to compile cp2k one has to specify an arch file to indicate which compilers and libraries to use.Ĭhange directory to cp2k-2.6.2/arch. ![]() Unpack the compressed tar.bz2 file by using the following command from within a Cygwin terminal: tar -xvf cp2k-2.6.2.tar.bz2Īfter the code has been extracted you will find it in the directory cp2k-2.6.2. Visit sourceforge CP2K project page and download cp2k-2.6.2.tar.bz2. To do this type:Ĭp myfile MD_course 0.2a CP2K Installation on Windows Now copy myfile to the MD_course directory using the cp command. In normal mode you can save and quit a file by typing :wq. Type i to go to insert mode, then insert some text. ![]() ![]() In this simple example, we will open a new file with vim, write some text, save and close this file. Other text editors, which may be simpler to use, are Atom (plus the line-ending-selector-unix plugin) or Notepad . You can use any text editor, vim is one of them. You will need to edit input files throughout the course in order to run MD simulations with CP2K. # go up one directory pwd # print path to the current working directoryīelow you find a command that will open a file using a text editor called vim. Ls # get list of files in the current directory mkdir MD_course # make directory 'MD_course' cd # change into your home directory cd MD_course # change into directory 'MD_course' cd. Let's start with a list of useful commands that you need to use in the terminal environment – just type them into the command line and confirm with RETURN. If you have a Mac open the Apple terminal, whereas if you are running Windows, start Cygwin. Spend some time to become familiar with them. Below there's a list of basic commands that you will need to use. Throughout this course you will need to use the terminal or command line. ![]()
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