[Wien] Error in parallel LAPW2

[Gavin Abo]

Refer to [1], I don't know if your particular Intel 2018.5.274 compiler 
is causing that error, but you may want to try a different Intel 
compiler version or a different compiler (e.g., gfortran, or oneAPI 
[2,3]) if your able to do so.


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20884.html
[3] 
https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-hpc-linux/top.html

On 3/26/2021 12:40 AM, Anupriya Nyayban wrote:
> Dear Prof. Blaha,
>
> Previously, I have followed the steps as:
> deleted the case.struct file
> copied the struct file for +10 as case.struct
> x dstart
> run_lapw -I -fc 10.0 -p
> And, I have got the message as "forrtl: severe (67): input statement 
> requires too much data, unit 10, file/case/./case.vector_1" at the 
> first cycle.
>
> Now, I have created a new case directory and saved the +10.struct as 
> case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 
> 150. The same message could be seen at the beginning when ""run_lapw 
> -p -fc 10.0" has been executed.
>
> Here, the struct file for +10 is attached below.
>
>
>
> On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban <mamaniphy at gmail.com 
> <mailto:mamaniphy at gmail.com>> wrote:
>
>     Dear Prof. Blaha,
>
>
>     Thank you very much for the help!!
>
>     First, I have activated both min and run_lapw in optimize.job to
>     find the energy of the relaxed one, and could realize the serious
>     mistake now.
>
>     Second, yes, the calculation crashes in the first cycle for +10.
>
>     Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and
>     found the following message at the first cycle:
>      "forrtl: severe (67): input statement requires too much data,
>     unit 10, file/case/./case.vector_1".
>
>     May I find the volume optimization with a smaller RKmax value to
>     avoid the large data error and later I can have scf with the
>     optimized lattice parameters. converged RKmax and Kmesh?
>
>
>
>
>     On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban
>     <mamaniphy at gmail.com <mailto:mamaniphy at gmail.com>> wrote:
>
>         Dear experts and users,
>
>         In addition to the above information, I want to mention that
>         commands used in optimize.job script are "min -I -j "run_lapw
>         -I -fc 1.0 -i 40 -p"" and "run_lapw -p -ec 0.0001". The RKmax
>         and kmesh are set to 7.0 and 150 respectively.  The energy
>         versus volume graph (fitted to Murnaghan equation of state)
>         looks very different from the usual. I am not getting any idea
>         why lapw2 crashes (error in paralle lapw2 is shown in
>         lapw2.error) for +10% of change in volume. I need your
>         valuable suggestions to proceed with the calculation.
>
>
>
>
>         On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban
>         <mamaniphy at gmail.com <mailto:mamaniphy at gmail.com>> wrote:
>
>             Dear experts and users,
>
>             I was calculating the volume optimization in parallel
>             (with 8 cores) of an orthorhombic 2*2*1 supercell having
>             80 atoms (in the supercell) in a HPC (Processor: dual
>             socket 18 core per socket intel skylake processor, RAM: 96
>             GB ECC DDR4 2133 MHz RAM in balanced configuration,
>             Operating system: CentOS-7.3, using compiler/intel
>             2018.5.274). The changes in volume were set to -10, -5, 0,
>             5, 10 (in %). I could find error only in lapw2.erro which
>             states "error in parallel lapw2". The scf calculations
>             have been completed for the volume changes of -10, -5, 0, 5%.
>
>             Looking forward for your suggestion.
>             If you need any additional information please let me know.
>
>             Thank you in advance.
>
>             -- 
>             With regards
>             Anupriya Nyayban
>             Ph.D. Scholar
>             Department of Physics
>             NIT Silchar
>
>
>
>         -- 
>         With regards
>         Anupriya Nyayban
>         Ph.D. Scholar
>         Department of Physics
>         NIT Silchar
>
>
>
>     -- 
>     With regards
>     Anupriya Nyayban
>     Ph.D. Scholar
>     Department of Physics
>     NIT Silchar
>
>
>
> -- 
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
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