Author Topic: Pointing jobex to use ridft_smp  (Read 646 times)

jfurness

  • Newbie
  • *
  • Posts: 7
  • Karma: +0/-0
Pointing jobex to use ridft_smp
« on: August 18, 2020, 08:58:23 PM »
Looking through the manual I cannot see how to get jobex to use the SMP version of ridft, on my system named "ridft_smp".

I am using a developer version of Turbomole built from source (by license agreement), and building without $PARA_ARCH="SMP" seems to have problems with my compilers for ridft. So ridft is missing but ridft_smp runs correctly. As the SMP build has met all my needs I have not wanted to invest the time debugging the serial build.

I have "solved" the problem temporarily by creating a symlink called "ridft" that points to ridft_smp in the $TURBODIR/x86[...]_smp/bin/ directory.

Now jobex appears to run happily, but this is obviously not a proper solution to the problem.

Is there a clean way to tell jobex to use "ridft_smp" rather than "ridft"?

Thanks.


uwe

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 486
  • Karma: +0/-0
Re: Pointing jobex to use ridft_smp
« Reply #1 on: August 22, 2020, 07:50:53 PM »
Hi,

if you have a developers version, just copy the scripts in $TURBODIR/smprun_scripts to the binary directory ($TURBODIR/bin/..._smp). Those scripts are named ridft, rdgrad, etc. - just as the serial binaries. Inside they more or less just run the *_smp binaries.

Long time ago we have decided not to bother the users with complicated settings or different module names (like ridft, ridft_smp, ridft_mpi, ridft_omp, ...) or missing keywords, library paths, paths to MPI, etc. Instead, the 'real' parallel binaries shall not be used directly. Scripts with the usual module names are placed by default in the parallel binary directories and do everything needed to run the parallel version.

So if you set PARA_ARCH=SMP, jobex will automatically run the parallel version.

But Turbomole would not be Turbomole if there wasn't a second way to solve the problem :-) There is a option called -modus that can be used with jobex. Calling 'jobex -modus smp' will call all binaries with an appended '_smp'. jobex -help will give a bit more of an explanation.
NOTE: If you use the official Turbomole version, do NOT use -modus to switch to the parallel version!! Set PARA_ARCH instead.

Uwe

jfurness

  • Newbie
  • *
  • Posts: 7
  • Karma: +0/-0
Re: Pointing jobex to use ridft_smp
« Reply #2 on: August 26, 2020, 06:41:06 PM »
Great, thanks for that advice. It clears up a lot.

I am indeed using a developer version.

I'll remove my dodgy symlink hack and set it up properly.