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GadievRadik
gadiev.radik@gmail.com

1. Energy calculation works fine. But, if we use firefly for geometry optimisation,  have next message in out file:

*** ERROR *** GRADIENT IS AVAILABLE ONLY FOR RHF MP2 RUNS

As we understood, this deals with impossibility of using MP4 for optimization. Can we use GPU for geometry optimization?

2. In other calculation we deal with large molecular system, and we have in out file:

*** ERROR, NO MORE THAN  2024 TOTAL SHELLS

Is there any ways to move away this distinction?

With regards,
Gadiev Radik.

On Fri Nov 12 '10 11:39pm, Alex Granovsky wrote
-----------------------------------------------
>Fine! However, it would be better to disable core parking as described here.
>Alternatively, you can install RC of Service Pack 1 - as far as I know it should fix the problem.  
>
>
>Regards,
>Alex

>On Fri Nov 12 '10 2:45pm, GadievRadik wrote
>-------------------------------------------
>>Thanks, after disabling Hyper-threading in BIOS, firefly terminated normally. We start our calculation,results will be tomorrow.

>>Regards,
>>Gadiev Radik

>>On Fri Nov 12 '10 11:07am, Alex Granovsky wrote
>>-----------------------------------------------
>>>Hi,

>>>did you disable the core parking feature of Win2K8 R2?
>>>It seems you do not, and you MUST do that, as there
>>>is a bug in the OS kernel scheduler algorithm (common
>>>to Win2K8 R2 and Windows 7; note that Win2K8 R1 does not
>>>have this bug) that causes all the threads to be scheduled
>>>to the single logical core. Please search forum to find how
>>>this can be done. Alternatively, you can reboot with
>>>Hyper-threading disabled in BIOS.

>>>Regards,
>>>Alex Granovsky
>>>
>>>
>>>On Fri Nov 12 '10 9:53am, GadievRadik wrote
>>>-------------------------------------------
>>>>Hi, Firefly still froze calculation (out file in attach)
>>>>On Thu Nov 11 '10 7:07pm, Alex Granovsky wrote
>>>>----------------------------------------------
>>>>>Hi,

>>>>>the program does not hang - it simply slows down because
>>>>>of severe resource over-subscription. Actually, you can find
>>>>>the warning message near the beginning of the output.

>>>>>The reason for over-subscription is that you are using very
>>>>>non-trivial input file which you in addition have tried to
>>>>>modify for your hardware configuration. However, the original
>>>>>input was designed to run on the specific hardware configuration
>>>>>and to get the most power of it. In particular, it affinitizes
>>>>>different classes of threads; and the scheme it uses together
>>>>>with your changes causes severe core over-subscription.

>>>>>I've attached the template input file which I hope will be
>>>>>much more suitable for your hardware configuration.

>>>>>Regards,
>>>>>Alex Granovsky
>>>>>
>>>>>
>>>>>On Thu Nov 11 '10 12:09pm, GadievRadik wrote
>>>>>--------------------------------------------
>>>>>>Hi, Dr. Granovsky, sorry for the late reply.

>>>>>>We just finished large MD simulation, and we totally ready to start FF8 calculations.

>>>>>>I first step we run simple input file. Firefly8 correctly detect all tesla card and run calculation, but after several steps, calculation froze without any error messages (see attach).  

>>>>>>Regards, Gadiev Radik

>>>>>>On Sun Nov 7 '10 11:57pm, Alex Granovsky wrote
>>>>>>----------------------------------------------
>>>>>>>Hi Radik,

>>>>>>>any news on your experiments with updated Firefly binaries?

>>>>>>>Regards,
>>>>>>>Alex Granovsky
>>>>>>>
>>>>>>>
>>>>>>>On Wed Oct 27 '10 10:57am, GadievRadik wrote
>>>>>>>--------------------------------------------
>>>>>>>>Hello,
>>>>>>>>I disable TDR feature, but still have same error in out file.

>>>>>>>>I tested system with latest hoomd-blue, it works perfect.
>>>>>>>>I guess, this due to the altered architecture of Fermi card.
>>>>>>>>Full support of this card start since cudatoolkit 3.1 release.

>>>>>>>>Thanks, Radik

>>>>>>>>On Tue Oct 26 '10 6:50pm, Alex Granovsky wrote
>>>>>>>>----------------------------------------------
>>>>>>>>>Hello,

>>>>>>>>>Teslas are labeled as not useable in the output because CUDA driver
>>>>>>>>>reports that there is an OS imposed limit on the execution
>>>>>>>>>of individual kernel. I do not think this is actually the case
>>>>>>>>>as Tesla is not a graphics card. While this is most likely just
>>>>>>>>>the driver's misreport, you have two options how to proceed.
>>>>>>>>>Namely, you can either completely disable the TDR feature
>>>>>>>>>via registry, or contact me off the list for the updated binaries.

>>>>>>>>>Regards,
>>>>>>>>>Alex Granovsky
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>On Tue Oct 26 '10 1:10pm, GadievRadik wrote
>>>>>>>>>-------------------------------------------
>>>>>>>>>>Does firefly 7.1G support calculation on latest Nvidia Fermi cards?
>>>>>>>>>>When i try run firefly on 3x tesla c2050, in out file cards labled as unsupported.

>>>>>>>>>>System Win Server 2009 r2
>>>>>>>>>>2x intel Xenon
>>>>>>>>>>3x Nvidia Tesla c2050
>>>>>>>>>>Cuda toolkit 2.3 and 3.2 installed both 32 and 64 bit installed.
>>>>>>>>>>All cuda tests passed.

>>>>>>>>>>Thanks

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