[Wien] Help

[Gavin Abo]

That is due to a known bug in WIEN2k 17.1 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html 
].  It can be quite the effort to apply the fixes to WIEN2k 17.1 that 
are mentioned in the mailing list (such as those mentioned at 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17514.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17448.html 
, and https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 ). 
WIEN2k_18 is expected to be released soon [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17556.html 
].  So, you may want to wait and use that.

Regarding the w2web port, it depends on what you need.  If each user 
should not be messing with each others calculation files, then the new 
port for each user sounds like the better option to me.  If each user 
all need to be working with the same calculation, you could possibly 
create just one user account dedicated just for WIEN2k and all users of 
the computer could access that Linux account with the same username and 
password, then all users have access to start w2web using one port with 
the same w2web username and password.  If each user does need separate 
accounts, then it depends on who should have control of starting w2web.  
If you install as root, then only root should be able to start w2web.  
If installed in user X's account, then usually user Y cannot start 
w2web, unless you setup file permissions to give user Y access to the 
files in user X's account.  The w2web can be setup so that it is only 
accessible when you sit in front of the computer at the keyboard (using 
localhost) or it be setup so that is accessible anywhere in the world 
(using an ip address) if there are no blocking firewalls.  So any user 
should be able to use the same w2web port locally or remotely, they just 
have to use the same w2web username and password while their Linux 
account access username and password are different.  So in theory, there 
are many possibilities for configuring w2web for multiple users.

However, WIEN2k calculations can be quite demanding when it comes to 
hardware resources.  It looks like you have a single desktop (or single 
node) computer.  An i7 processor has like 4-6 cores. For small cells, 
maybe it could handle a few calculation by multiple users.  When you get 
to medium size cells, that hardware might only be enough for one single 
user.  You get to large cell calculations, the calculation likely 
becomes not feasible or not possible without using a multiple node 
cluster (multiple computers connect with a GB switch [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14035.html 
] or a rack server (for example, the Alabama Supercomputer Center's SGI 
UV has 268 cores! [ https://www.asc.edu/hpc/services/hardware ]).  I 
thought I saw on the Internet some high performance computing (HPC) 
clusters offering free core hours, but I don't have a list of them.  For 
example, the Sabalcore HPC currently offers 1000 core hours for free:

http://www.sabalcore.com/hpc-in-the-cloud-for-academics/

In addition to a cluster having more hardware resources (CPUs, hard 
drives, RAM modules, etc.) to handle calculations by multiple users, 
they also have special software (a queuing system) for managing the 
calculations of multiple users.  While it is possible to use w2web with 
a cluster [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01658.html 
], typically I haven't seen w2web used with them.  One reason for that 
might be that it may add a security vulnerability point [ 
https://security.stackexchange.com/questions/178772/what-are-the-possible-ways-to-exploit-a-login-page 
].  Though, the main reason is likely because user's come to prefer the 
convenience and control of using their native job script [ 
http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html ].

Another possible issue with multiple users on your own computer may be 
that only one user can be logged on locally at a time unless you have it 
setup so that multiple users can access it using ssh [ 
https://help.ubuntu.com/lts/serverguide/openssh-server.html ].  An 
advantage of using an HPC cluster is that there is usually a specialist 
[ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html 
] who takes care of the ssh setup, manages the system so that you don't 
have to, and helps you to use it.  I would recommend using an HPC 
cluster for WIEN2k because of that and also because I suspect small 
cells have been studied to death by researchers such that you may be 
left with unstudied large cells.  Yes, the possible drawback of fights 
over computing time on the HPC cluster at your local university, 
company, and/or computing center.  The search for a collaborator to use 
theirs.  Been there and had some experience with that.

Hopefully that helps and good luck.

On 6/21/2018 2:57 PM, Sign In Alert wrote:
> Good day
>
> I hope anyone can help me with the following problems. I am working 
> with gfortran installed on linux mint 18.3, (16 GB RAM, 260 GB disk 
> space, intel i7, 2.7 GHz) wien2k 17.1.
>
> I just installed wien2k and it seems that the installation went well. 
> So I decided to test the software reproducing the example from the 
> wien2k userguide about TiC. I followed all the steps as indicated, the 
> properties for the DOS, electron charge and X-ray analysis worked well 
> but when I tried the band structured of TiC the plot was not shown 
> properly. According to Dr. Blaha I did not generate the k-mesh or did 
> not executed x lapw1- band (which I did). After generating the file 
> k-band_list I executed the *x lapw1 -band. *But I hadn't noticed an 
> error that reads:
> At line 75 of file modules_tmp_.F (unit = 5, file = 'israelperez.in1c')
> Fortran runtime error: End of file
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> error: command   /home/israelperez/Apps/Wien2k/lapw1c lapw1.def   failed
> I have no idea what this error is about. I am attaching the 
> corresponding files for reference. The executable lapwc and lapw1.def 
> exist in the Wien2k directory but israelperez.in1c were created in a 
> different directory (i.e. israelperez, the home directory) what can I do?
>
> Another problem is thatI created another user account (where wien2k is 
> isntalled) and run userconfig_lapw1 for this account. My question here 
> is: should I run w2web and generate a new port for each new user after 
> executing userconfig_lapw1? This is what I actually did, as of now I 
> am using one port for the admin and another port for the new user; is 
> this ok or there is a way to use the same port for all users?
>
> I would appreciate any comments you may have.
>
> Best regards
>
>
> Israel
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