TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: Tobias_S on April 26, 2007, 10:19:02 AM

Title: tm2molden in v.5.9
Post by: Tobias_S on April 26, 2007, 10:19:02 AM

Dear users,

does anyone have experience with the tm2molden module in TURBOMOLE 5.9? I just tried to convert an optimization run to have a look at each step. Unfortunately tm2molden hung up when writing the '[GEOMETRIES] XYZ block'. Testing with other calculations revealed that this is no individual problem.

Do you have an idea what might be the problem and how to get rid of it?

Title: Re: tm2molden in v.5.9
Post by: turbomaster on May 10, 2007, 11:10:15 PM

Hi,

works fine for me ... What is the operating system?

Title: Re: tm2molden in v.5.9
Post by: Tobias_S on May 30, 2007, 05:28:58 PM

First of all, sorry for the late reply, I missed yours.

We are working with SuSE LINUX 9.3. We compile our TM version with the Intel compiler (as far as I know with versions 7.* as well as with 8.* ).Do you think this might cause the problem? Or do you have any other suggestions?

Title: Re: tm2molden in v.5.9
Post by: uwe on May 30, 2007, 09:29:22 PM

Hi Tobias,

problems like yours occur quite often when compiling Turbomole with an arbitrary version of the Intel Compiler. We are fighting with ifort since version 8.0, and currently Turbomole 5.9 should be compiled with ifort 9.0.latest - never use an 8 version, that causes a lot of trouble. ifc 7.1 was great, but unused for Turbomole since ages now. ifort 9.1 slowly gets better, so you might give it a try.

Since you are a member of a Turbomole developer group, you should contact the Turbomole support at COSMOlogic or one of the 'old' developers directly.

Regards,

Uwe