Turbomole 安装.docx

------------------------------INSTALLATION OF TURBOMOLE 6.1------------------------------I) UnpackingII) Usual installation of TurbomoleIII) License fileIV) Testing the binaries on your system(s)V) Getting startedVI) The parallel versionVII) Problems with parallel version---------------------------------------------------------------------Turbomole news, some FAQs, the latest basis sets, documentation, andtutorial can be found on our web site There is a Turbomole User Mailing List. To subscribe to that list,just send an email to info@ with subscribe mailing listas subject.---------------------------------------------------------------------************************************************************************PLEASE do NOT install Turbomole as root, you would getproblems with read and execute permissions and with the testsuite!!KERNEL:The binaries will NOT run on systems with Linux kernel 2.4 any more,please update your 2.4 systems to kernel 2.6 if you want to runTurbomole on them.************************************************************************I) Unpacking------------1) copy the file(s) turbo*.tar.gz to any directory (e.g. /local/ or to an NFS or DFS disk)2) uncompress it/them with gunzipgunzip *.gz3) untar it/themtar -xvf turbo*.tarthis will create a directory TURBOMOLE containing several subdirectories.4) if you are some kind of a system or Turbomole administrator and if youare not a member of the same group that has purchased the license,make sure that the read and execute permissions in scripts/ and bin/* areset correctly for the right group.II) Usual installation of Turbomole-----------------------------------Note: the script Config_turbo_env (and Config_turbo_env.tcsh for cshusers) in the TURBOMOLE directory is doing the configuration ifthe variable $TURBODIR has been set. You can set TURBODIR in thosescripts and source the script from your .profile (or .bashrc, .cshrc, ...).All users of Turbomole have to declare some shell-variables:1) The s