Re: [Wien] which file I can delete

2016-04-24 Thread Xavier Rocquefelte 

Dear Dr. Bhamu
you forget to put "-d" which explain why you did not restore from the 
files contained in the directory.

You must use the command

restore_lapw -d directory

More details, here:
http://100.36.165.205/usersguide/5_Shell_scripts.html#SECTION05222000

Regards
Xavier


Le 24/04/2016 22:25, Dr. K. C. Bhamu a écrit :

Dear Prof Tran

restore_lapw -f case did not restore the case.scf file in parent DIR. 
In parent DIR I have only case.scf0, case.scf1 and so on but not 
case.scf which was save in a DIR when I used save_lapw.


any issue or I should copy it manually?

regards




Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Sat, Apr 23, 2016 at 1:28 PM, > wrote:


Hi,

When a calculation is completed, it is recommended to use
save_lapw to save the important files (inputs, scf, clmsum)
under a new name. Since the vector file is not included in these
renamed files it should not be a problem to transfer them.

F. Tran

On Saturday 2016-04-23 09:10, Dr. K. C. Bhamu wrote:

Date: Sat, 23 Apr 2016 09:10:46
From: Dr. K. C. Bhamu >
Reply-To: A Mailing list for WIEN2k users
>
To: A Mailing list for WIEN2k users
>
Subject: [Wien] which file I can delete

Dear Wien2k users

I relaxed a structure and have couples of clmsum and vector
files which are very large and its very difficult to take them
from remote to local.
So please suggest is there any idea so that I can delete some
of these files (unnecessary large files) and by doing this I
can get files very easily from host.

Sincerely
Bhamu




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Re: [Wien] Problem with parallel OPTIC

2016-04-24 Thread Peter Blaha 

When using wien2k_14.2 execute the following:

x lapw1 -p -d

It will just recreate the .processes file.

the 2nd field in lines 3+4 should contain the name of the machine.

It works fine for me.
If it does not work for you, try to use just   wn1016   without the domain.

Am 23.04.2016 um 03:38 schrieb Maciej Polak:

Thank you very much for all your responses.

I did some more testing to provide more information.

1. I tried a new compilation (since dr Gavin had no problems with my
calculation, I thought it might have been a compilation issue) but
nothing changed.

2. Adding "x" to opticpara script shows that the script loops on a:

while ( 0 < 2 )
set p = 1
if ( 0 && 0 ) set p = 2
while ( 1 < = 0 )
end

which corresponds to lines 213-246 (in opticpara):

while ($loop < $maxproc)
   set p = 1
   if ($?residue && $?resok) set p = 2
   while ($p <= $#machine)
end

I tracked down that line 126:

set machine  = `grep -v $init .processes |grep : | grep -v $res | cut
-f2 -d: | xargs`

gives me nothing (the output of this command is just blank).
It is supposed to take the second column from my .processes file
(without the init:* lines), which in my case is empty:

init:wn0975.ib.trojan.kdm.wcss.pl
init:wn1016.ib.trojan.kdm.wcss.pl
1 :  :  143 : 1 : 1 : 0
2 :  :  143 : 1 : 2 : 0

What is supposed to be in that column? Isn't that the node names?
.processes is generated automatically from .machines, and my machines
looks OK (and it works for previous calculations):

granularity:1
extrafine:1
1:wn0975.ib.trojan.kdm.wcss.pl:1
1:wn1016.ib.trojan.kdm.wcss.pl:1

There is line 125:

set machine  = `grep $init .processes |cut -f2 -d: | xargs`

which is commented, but it would make more sense to use it here. I
commented line 126, uncommented 125 and it seems to work now, but I
don't know if it has any other consequences. Can I leave it like that?
Someone wiser than me commented that line, and they probably had some
reason for doing so.

I'm not really sure what to do next. Any help would be appreciated.
Please tell me if there is any other info that you might need.

Best regards,

Maciej Polak



P.S. the answers to your other questions:
1. All the files that are created after "x optic -p" is executed:

-rw--- 1 mpolak grant045 172 04-23 02:53 .script
-rw--- 1 mpolak grant045  17 04-23 02:53
.running.100962.wn0926.2304025353
-rw--- 1 mpolak grant045   8 04-23 02:53 .processes2
-rw--- 1 mpolak grant0457793 04-23 02:53 :parallel
-rw--- 1 mpolak grant045   8 04-23 02:53 .opticpara
-rw--- 1 mpolak grant045  28 04-23 02:53 optic.error
-rw--- 1 mpolak grant0451475 04-23 02:53 optic.def
-rw--- 1 mpolak grant0451495 04-23 02:53 optic_2.def
-rw--- 1 mpolak grant0451495 04-23 02:53 optic_1.def
-rw--- 1 mpolak grant0451115 04-23 02:53 .mist
-rw--- 1 mpolak grant0452449 04-23 02:53 :log
-rw--- 1 mpolak grant045   5 04-23 02:53 .lapw1para
-rw--- 1 mpolak grant045   0 04-23 02:53 lapw1.error

2. "ps -ef | grep optic" gives:

mpolak   102451  97092  0 03:04 ? 00:00:00 /bin/csh -f
/home/mpolak/WIEN2k/x optic -p
mpolak   102465 102451 11 03:04 ?00:00:03 /bin/csh -fx
/home/mpolak/WIEN2k/opticpara optic.def



On 04/22/2016 07:27 AM, Peter Blaha wrote:

First one needs a detailed information which files are really
generated in order to see where it stucks.
ls -alsrt  list the files with full information  (empty or non-empty
files, date+time of last write).

Then you should do a ps -ef  and see what is running in connection
with optic  (maybe add |grep optic)

If it does not start the parallel optic calculations, you may edit
opticpara and replace   -f by -fx in the first line of this script.

It will give you a very lengthy, hard to read output, but basically
this should help to find the exact position/reason where it got stuck.

PS: I guess you have tried this to reproduce in a fresh directory ?

Am 22.04.2016 um 05:08 schrieb Gavin Abo:

If you haven't already done so, I would suggest looking at the content
in the files .timeop_1, .timeop_2, ... , and .timeop_X (e.g., while in
the case directory: cat .timeop_*), because an error message might be
logged in these files for a parallel optic calculation.

On 4/21/2016 3:44 PM, Maciej Polak wrote:

Dear WIEN2k Community,

I want to calculate the joint density of states but I ran into some
problems with parallel execution of x optic. I use only K-point
parallelization and run the newest 14.2 version of WIEN2k.

When I do sequential calculations, it all works fine. But for bigger
cases, and many K-points it is impossible to finish on one CPU. After
I add the -p flag to the relevant procedures, the last output I see
is: running OPTIC in parallel mode. From then, nothing happens. The
optic_X.def files are generated, and an optic.error file containing
"Error in Parallel OPTIC", nothing else. The code just stands still
after that, no activity on CPUs.

A simple minimalistic example to