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Re^5: Some input file run while others refuse to run

Alex Granovsky
gran@classic.chem.msu.su


Dear Adebayo,

I'm sorry for huge delay with my reply. I completely overlooked your post.

Could you please send me the input file causing

*ERR* IO-02 input/output is already active

error?

>NEDA can only be performed in NBO or NLMO basis

As to NEDA, we have not integrated latest NBO code into Firefly as of yet.

Kind regards,
Alex Granovsky


On Wed Sep 23 '15 8:49am, Adebayo A. Adeniyi wrote
--------------------------------------------------
>Dear Prof Alex,

>Thanks for the response. I try to address the problem and the input and output were created but the computation stops after the POINTS in computation of ELECTRIC FIELD/GRADIENT. The NEDA properties was not computed and end with error message "*ERR* IO-02 input/output is already active". An example of the end of one of the file is:

>POINT  25           X           Y           Z   (BOHR)
>                 4.405023   -4.841540    3.246453
>        EFX         EFY         EFZ         /EF/      (A.U.)
>     0.006214   -0.001970    0.006839    0.009449
>       EFGXX       EFGYY       EFGZZ       EFGXY       EFGXZ       EFGYZ
>    -0.034345    0.126364   -0.092019    0.066134   -0.216427    0.062727
>*ERR* IO-02 input/output is already active
>
>
>Also, I need to bring up your last response to my previous question on NEDA.

>It seems to me that NAO  has not yet been included in the NBO part of the FIREFLY as you promised when I first brought this case up. I still got the error message again:
>NEDA can only be performed in NBO or NLMO basis
>
>
>
>On Tue Sep 22 '15 3:18pm, Alex Granovsky wrote
>----------------------------------------------
>>Dear Adebayo,

>>Prior to version 8.1.1 Firefly may have failed on large disk
>>partitions formatted using certain filesystems like xfs due to
>>readdir call returning EOVERFLOW for 64-bit inodes.
>>This problem has been fixed in Firefly version 8.1.1

>>Kind regards,
>>Alex Granovsky
>>
>>
>>On Sun Sep 20 '15 5:24am, Adebayo A. Adeniyi wrote
>>--------------------------------------------------
>>>Dear Prof Alex,
>>>Thanks for the response. The file system is Linux and the size of my input file range from 25mb to 33mb. I am using openmpi 1.6.4. and I am using Firefly version 8.1.1 download links, Linux/OpenMPI v. 1.6.x, dynamically linked version.

>>>Regards,
>>>Adebayo

>>>On Sun Sep 20 '15 3:45am, Alex Granovsky wrote
>>>----------------------------------------------
>>>>Hello,

>>>>what is the filesystem you are using to run Firefly and what is its size?

>>>>Kind regards,
>>>>Alex Granovsky
>>>>
>>>>
>>>>
>>>>On Sat Sep 19 '15 0:36am, Adebayo A. Adeniyi wrote
>>>>--------------------------------------------------
>>>>>Dear all,

>>>>>I have posted this before but somehow removed. I have error messag running some of my input files. Some of them run successfully while I obtained the following error massages for others:
>>>>> ON MASTER RANK, ERROR CODE IS : 0x00000025
>>>>>    Unable to open an input file
>>>>>    Unable to create the output file
>>>>>    Unable to copy one or more runtime extension file(s) (*.ex)
>>>>>
>>>>>
>>>>>What can be causing this.

>>>>>My command line is:
>>>>>mpirun -np 8 pcgames -r -f -f -f -stdext -f -f -f -i xxx.inp -o xxx.log  -ex /directory/FIREFLY
>>>>>
>>>>>
>>>>>The cpmd I am using is version 8.11

>>>>>Thanks.


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