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Alex Granovsky
gran@classic.chem.msu.su

everybody affected by this problem please contact me for upgrade.

Kind regards,
Alex Granovsky


On Mon Oct 5 '15 1:12pm, Adebayo A. Adeniyi wrote
-------------------------------------------------
>Dear Prof Alex,

>Thanks for the reply, I understand for the delay. I guess it is a bug problem in Firefly 8.1 because I was able to successfully run all the jobs using formal version of Firefly (8.0.1).

>Here is attached one of the input file.
>
>
>Kind regards,

>On Sun Oct 4 '15 6:28pm, Alex Granovsky wrote
>---------------------------------------------
>>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.