option -proper

[arek1arek]

Hi,

I am trying to get output from the Mulliken analysis by running ridft with option -proper. I pasted below what I got on the screen.

arek@shasta:/backup2/tmp-calc/corrole/CrV-one-explicit-MeCN/turbo> ridft -proper
/opt/TURBOMOLE/bin/x86_64-unknown-linux-gnu_mpi/ridft: illegal option -- p
/opt/TURBOMOLE/bin/x86_64-unknown-linux-gnu_mpi/ridft: illegal option -- r
/opt/TURBOMOLE/bin/x86_64-unknown-linux-gnu_mpi/ridft: illegal option -- o
/opt/TURBOMOLE/bin/x86_64-unknown-linux-gnu_mpi/ridft: illegal option -- p
/opt/TURBOMOLE/bin/x86_64-unknown-linux-gnu_mpi/ridft: illegal option -- e
/opt/TURBOMOLE/bin/x86_64-unknown-linux-gnu_mpi/ridft: illegal option -- r
STARTING ridft ON 2 PROCESSORS!
RUNNING PROGRAM /opt/TURBOMOLE/bin/x86_64-unknown-linux-gnu_mpi/ridft_mpi.
PLEASE WAIT UNTIL ridft HAS FINISHED.

It does not recognice the -proper option and proceeds to the SCF calculations. I have $pop lall in my control file but when the ridft is finished I connot locate the output from the Mullliken population analyis. Any help would be greatly appreciated.

Best regards,
Arek

[uwe]

Hi,

-proper is only available in the serial version of Turbomole, not in the parallel one. This option skips the SCF procedure and jumps directly to the property section, which itself does not run in parallel at all.

To run Mulliken, please go to the directory where your input is and run:

$TURBODIR/bin/`sysname -s`/ridft -proper

which will run the serial version of ridft in the property mode.

Regards,

Uwe

[arek1arek]

Hi Uwe,

I finally got back to the -proper option. Following your advice I run proper in serial mode "$TURBODIR/bin/`sysname -s`/ridft -proper" I used dscf instead of ridft because I run ricc2 calculations. Unfortunately this time it did not work too. Here is the last several lines from the output.


maximum number of shells which are related by symmetry :  1


    mo occupation :
   irrep   mo's   occupied
    a      450      105

number of basis functions   :           450
number of occupied orbitals :           105

ntasks =          213
Floating point exception

Any advice would be greatly appreciated.

regards,
Arek

[uwe]

Hi,

oops, I forgot one thing. At the command line, please do:

Code Select Expand

> kdg parallel_platform
> $TURBODIR/bin/`sysname -s`/dscf -proper

The Turbomole source code is the same for generating the serial and the parallel version. Internally, dscf thinks it runs in parallel if the keyword $parallel_platform is still in the control file...

Cheers,

Uwe