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Setting system type and $PATH by hand

Check that the Sysname tool works on your computer:

$TURBODIR/scripts/sysname
should return the name of your system and this should match a bin/[arch] subdirectory.

If Sysname does not print out a single string matching a directory name in $TURBODIR/bin/, and if one of the existing binary versions does work, you can force sysname to print out whatever is set in the environment variable $TURBOMOLE_SYSNAME:

TURBOMOLE_SYSNAME=em64t-unknown-linux-gnu
Please make sure not to append _mpi or _smp to the string when setting $TURBOMOLE_SYSNAME, even if you intend to run parallel calculations. sysname will append this string automatically to the system name if $PARA_ARCH is set to MPI or SMP (see chapter 3.2.2 how to set up parallel environment).

You can call TURBOMOLE executables and tools easily from anywhere if you add the corresponding directories to your path (kornshell or bash syntax):

          PATH=$PATH:$TURBODIR/scripts 
          PATH=$PATH:$TURBODIR/bin/`sysname`
Note that sysname is set in back quotes which tells the shell to substitute the entry by the output of sysname.

Now the TURBOMOLE executables can be called from a directory with the required input files. For example to call dscf and save the output:

$TURBODIR/bin/`sysname`/dscf > dscf.out
or if the path is OK, simply
dscf > dscf.out

Executable modules are in the bin/[arch] directory (for example, Linux modules are in bin/em64t-unknown-linux-gnu). Tools (including jobex) are in scripts and (auxiliary) basis sets are kept in the directories basen, jbasen, jkbasen, cbasen, xbasen and cabasen. Coordinates for some common chemical fragments are supplied in structures. The documentation and a tutorial can be found in the folder DOC.


next up previous contents index
Next: Testing the installation Up: Install TURBOMOLE command line Previous: Settings for each user:   Contents   Index
TURBOMOLE M