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Re^6: Some input file run while others refuse to run

Adebayo A. Adeniyi

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


>>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.


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

>>>>>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


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