Author Topic: NumForce files vib_normal_mode and vibspectrum are empty  (Read 6558 times)

mercedes

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NumForce files vib_normal_mode and vibspectrum are empty
« on: July 03, 2012, 05:24:31 PM »
Hey,
I did run a NumForce calculation which seemed to run without errors (I got an force.out file), but the files like vib_normal_mode and vibspectrum are empty.
Can anybody help me?

cediev87

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Re: NumForce files vib_normal_mode and vibspectrum are empty
« Reply #1 on: November 21, 2012, 08:04:31 PM »
I have a similar error. I'm running a Numforce calculation and seems to be fine. I can see all the modes and their corresponding frequencies, however my output files says just this:

rdgrad ended normally
 force ended normally
Data group $vibrational normal modes not found in file vib_normal_modes
Data group $vibrational spectrum not found in file vibspectrum

Do you know why the  vib_normal_modes and vibspectrum files are empty? Many thanks in advance

nightonearth

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Re: NumForce files vib_normal_mode and vibspectrum are empty
« Reply #2 on: January 18, 2013, 01:52:36 PM »
Same happened to me :-(

uwe

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Re: NumForce files vib_normal_mode and vibspectrum are empty
« Reply #3 on: January 18, 2013, 05:02:49 PM »
Hello,

those files are generated only with Turbomole version 6.3 or newer.

If you have been using 6.3 or newer, check if there are vib_normal_modes and vibspectrum files in the numforce sub-directory.

If they do not exist, try to run

sdg "vibrational spectrum"

in the numforce directory, because that is what NumForce does to generate those files.

In case of problems just send the files to the Turbomole support by email to get help.

Regards,

Uwe


Hauke

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Re: NumForce files vib_normal_mode and vibspectrum are empty
« Reply #4 on: February 14, 2013, 01:56:51 AM »

I also ended up with empty vib_normal_modes and vibspectrum files even when using TM 6.3.1

I could reproduce that these where cases where I did one numforce run (which finished fine, files not empty) then deleted the numforce sub-directory and did an other numforce run.
This run also ended OK but the vib_normal_modes and vibspectrum files in the numforce sub-directory are empty and as they are copied back to the main directory also there.
Reasons for doing two numforce runs (aoforce and numforce afterwards also doesn't work) would be for example if one did an NumForce run where one has forgotten to specify -central and now wants to run NumForce -central afterwards (I anyway wonder why Numforce -central with weight derivatives is not the default... as it can have huge effect on the results and is strongly recommended in the manual for good reasons) or to do to an other jobex run in between these two NumForce runs (which should use the full hessian...)

I think the reason for this problem is that NumForce script performes
Code: [Select]
$showdg "vibrational normal modes" > vib_normal_modes
[...]
$showdg "vibrational spectrum" > vibspectrum
and if the vibrational normal modes and spectrum results are already outsoucced in these files (due to the first NumForce/Aoforce run these locations are set) they can't be read by this comands as these files become overwritten before the data can be read

If I delete the
$vibrational spectrum    file=vibspectrum
$vibrational normal modes    file=vib_normal_modes

out of the controle file before I start the second NumForce run everything works fine also for the second run.

I don't know if there are any side effects for other cases if these lines where deleted at the beginning of NumForce (they are added again later anyway). An other solution would be piping the result of sdg to some tmp file and moving it to the desired filename afterwards
Code: [Select]
$showdg "vibrational normal modes" > vib_normal_modes.tmp
mv vib_normal_modes.tmp vib_normal_modes
[...]
$showdg "vibrational spectrum" > vibspectrum
mv vibspectrum.tmp vibspectrum

In any case, this could be easily be fixed for the next version of TM (I don't have version 6.4 at my hand so I couldn't test if was already fixed) as this problem was also reported by cediev87 twice in last autum.