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exercises:2019_uzh_acpc2:installation [2019/04/03 21:09]
jglan [0.2a CP2K Installation on Windows]
exercises:2019_uzh_acpc2:installation [2019/04/09 21:55]
jglan [0.2b CP2K Installation on Mac OS X]
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 ===== 0.2b CP2K Installation on Mac OS X ===== ===== 0.2b CP2K Installation on Mac OS X =====
  
-Visit [[http://sourceforge.net/projects/cp2k/files/|sourceforge CP2K project page]] and download ''​cp2k-2.6.2.tar.bz2''​.\\ +Download CP2K using git command or from [[https://github.com/cp2k/cp2k.git github website]]:\\
-Unpack the compressed ''​tar.bz2''​ file by using the following command from the Apple terminal:\\+
 <​code>​ <​code>​
-tar -xvf cp2k-2.6.2.tar.bz2+git clone --recursive https://​github.com/​cp2k/​cp2k.git cp2k
 </​code>​ </​code>​
  
-After the code has been extracted ​you will find it in the directory ''​cp2k-2.6.2''​.+ 
 +After the code you will find it in the directory ''​cp2k''​.
  
 In order to compile cp2k one has to specify an arch file to indicate which compilers and libraries to use. In order to compile cp2k one has to specify an arch file to indicate which compilers and libraries to use.
-Change directory to ''​cp2k-2.6.2/​arch''​. Once you are in this directory open a new file called ''​Darwin-IntelMacintosh-gfortran.sopt'',​ copy and paste the following lines into this file.+Change directory to ''​cp2k/​arch''​. Once you are in this directory open a new file called ''​Darwin-IntelMacintosh-gfortran.sopt'',​ copy and paste the following lines into this file.
  
 <​file>​ <​file>​
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 RANLIB ​  = ranlib RANLIB ​  = ranlib
 DFLAGS ​  = -D__NO_STATM_ACCESS -D__ACCELERATE DFLAGS ​  = -D__NO_STATM_ACCESS -D__ACCELERATE
-FCFLAGS ​ = -O2 -ffast-math ​-funroll-loops \+FCFLAGS ​ = -O2 -funroll-loops \
            ​-ftree-vectorize -ffree-form $(DFLAGS)            ​-ftree-vectorize -ffree-form $(DFLAGS)
 LDFLAGS ​ = $(FCFLAGS) LDFLAGS ​ = $(FCFLAGS)
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 </​file>​ </​file>​
-Save it as ''​Darwin-IntelMacintosh-gfortran.sopt''​ in the ''​cp2k-2.6.2/​arch''​ directory alongside the other ARCH files.\\ +Save it as ''​Darwin-IntelMacintosh-gfortran.sopt''​ in the ''​cp2k/​arch''​ directory alongside the other ARCH files.\\ 
-Launch the Terminal and change the working directory to ''​cp2k-2.6.2/makefiles''​. Type make command as follows:\\+Launch the Terminal and change the working directory to ''​cp2k/​Makefiles''​. Type make command as follows:\\
 <​code>​ <​code>​
 make ARCH=Darwin-IntelMacintosh-gfortran VERSION=sopt make ARCH=Darwin-IntelMacintosh-gfortran VERSION=sopt
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 It may take quite a while until a compilation is completed. ​ It may take quite a while until a compilation is completed. ​
    
-If you find ''​cp2k.sopt''​ in ''​cp2k-2.6.2/​exe''​ directory, then compilation is successfully done.+If you find ''​cp2k.sopt''​ in ''​cp2k/​exe''​ directory, then compilation is successfully done.
  
 ===== 0.3 First CP2K simulation ===== ===== 0.3 First CP2K simulation =====
exercises/2019_uzh_acpc2/installation.txt · Last modified: 2019/04/09 21:56 by jglan