[Wien] lapwso_mpi error

[Gavin Abo]

So you are using the ifort version with the unformatted file read bug.  
Based on the Intel page at the link in the previous post below, did you 
try recompiling lapwso_mpi with -O0 or revert to one of the versions of 
ifort that Intel mentioned to see if it fixed the problem or not?

On 11/14/2016 8:34 AM, Md. Fhokrul Islam wrote:
>
> Hi Gavin,
>
>
>     Thanks for your suggestion. Yes, I am using 16.0.3.210 version of 
> ifort. Debugging such a
>
> big file with 'od'  seems to be difficult but I will try with 
> a smaller system and see if I get the
>
> same error.
>
>
>
> Fhokrul
>
>
>
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of 
> Gavin Abo <gsabo at crimson.ua.edu>
> *Sent:* Sunday, November 13, 2016 11:40 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] lapwso_mpi error
> Ok, I agree that it is likely not due to the set up of the scratch 
> directory.
>
> What version of ifort was used?  If you happened to use 16.0.3.210, 
> maybe it is caused by an ifort bug [ 
> https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3 
> ].
>
>
> Perhaps you can use the linux "od" command to try to troubleshot and 
> identify what the data mismatch is between the writing and reading of 
> the 3Mn.vectordn_1 file, similar to what is described on the web pages at:
>
> https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/269993
>
> https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/270436
>
> https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/268503
>
>
> Though, it might be harder to diagnose with the large 3Mn.vectordn_1, 
> which looks to be about 12 GB.  So you may want to create a mpi SO 
> calculation that creates a smaller case.vectordn_1 for that.
>
> On 11/13/2016 7:30 AM, Md. Fhokrul Islam wrote:
>>
>> Hi Gavin,
>>
>>
>>    In my .bashrc scratch is defined as $SCRATCH = ./ so if I use the 
>> command
>>
>> echo $SCRATCH, it always returns ./
>>
>>
>> For large jobs, I use local temporary directory that is associated 
>> with each node
>>
>> in our system and is given by $SNIC_TMP.  This temporary directory is 
>> created
>>
>> on fly, so I set $SCRATCH = $SNIC_TMP in my job submission script. As 
>> I said
>>
>> this set up works fine if I do MPI calculations without spin-orbit 
>> and I get converged
>>
>> results. But if I submit the job after initializing with spin-orbit, 
>> it crashes at lapwso.
>>
>> SO I think problem is probably not due to the set up with scratch 
>> directory, it is
>>
>> something to do with MPI version of LAPWSO.
>>
>>
>>
>> Thanks for your comment.
>>
>>
>> Fhokrul
>>
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