Problem running E Vs. Strain tutorial!

Summary:

got error running EXECUTE-elastic-strain.sh script!

Problem running E Vs. Strain tutorial!

Balaji (guest) 05 Apr 2013 17:42

Dear users and support Team:
I am a new user of exciting code.
I installed exciting code and was able to do the tutorials till the generation of various inputs on the deformation folder.
while running EXECUTE-elastic-strain.sh deformation-0 script, it runs each input.xml and gives the following error
Running exciting for file input-01.xml ------—
Elapsed time = 0m0s
awk: cmd. line:1: fatal: cannot open file ‘TOTENERGY.OUT’ for reading (No such file or directory)
Run completed for file input-01.xml -------—
Running exciting for file input-02.xml --------
Elapsed time = 0m0s
awk: cmd. line:1: fatal: cannot open file ‘TOTENERGY.OUT’ for reading (No such file or directory)
Traceback (most recent call last):
File "/…/…/exciting/excitingscripts/PLOT-energy.py", line 96, in <module>
rmin = min(yy)
ValueError: min() arg is an empty sequence
Run completed for file input-02.xml -------—

I am not able to further run the following script.
CHECKFIT-energy-vs-strain.py

A help in solving this problem will be useful for me to do my system.

Thanks
Bala

Re: Problem running E Vs. Strain tutorial!

PasqualePavone 05 Apr 2013 18:00

Dear Bala,

in order to give you a complete answer, we should analyze your input file input.xml. Could you post it on the forum?

As far as I can see, it seems that exciting is not running (or stops immediately after the starting, without performing any iteration of the self-consistent loop). The file TOTENERGY.OUT contains the values of the total energy at each iteration and must be present if exciting is running without problems. If this file is empty, the post-processing tools (PLOT-energy.py, CHECKFIT-energy-vs-strain.py, etc.) cannot be started.

Yours sincerely

Pasquale Pavone
(exciting team)

Re: Problem running E Vs. Strain tutorial!

PasqualePavone 05 Apr 2013 18:19

Dear Bala,

some further information could be contained in the files info.xml in the directories rundir-01, rundir-02, etc. Could you also provide one of these files?

Yours sincerely

Pasquale Pavone
(exciting team)

Re: Problem running E Vs. Strain tutorial!

PasqualePavone 05 Apr 2013 18:21

Dear Bala,

Please add the file INFO.OUT, too.

Yours sincerely

Pasquale Pavone
(exciting team)

Balaji (guest) 05 Apr 2013 19:15

Hi Pavone:
This is what my input looks like
<input>

<title>Diamond: Equilibrium structure</title>

<structure speciespath="/home/Balaji/Download/exciting/species">
<crystal scale="6.7145">
<basevect> 0.5 0.5 0.0 </basevect>
<basevect> 0.5 0.0 0.5 </basevect>
<basevect> 0.0 0.5 0.5 </basevect>
</crystal>
<species speciesfile="C.xml" rmt="1.25">
<atom coord="0.00 0.00 0.00" />
<atom coord="0.25 0.25 0.25" />
</species>
</structure>

<groundstate ngridk="8 8 8"
swidth="0.0001"
gmaxvr="14"
maxscl="20">
</groundstate>

<structureoptimization></structureoptimization>

</input>

---

There are two files on the rundir-01 or any other rundir-
$ cd rundir-01
$ ls -ltr
total 4.0K
-rw-rr. 1 Balaji users 877 2013-04-05 11:34 input.xml
-rw-rr. 1 Balaji users 0 2013-04-05 11:34 output.screen

I have no other files with .OUT extension on the work directory

You help will be of great use.

Thanks
Bala

PasqualePavone 08 Apr 2013 08:08

Dear Bala,

your input file looks ok. In your case exiting is not producing any file and apparently no error message is sent to the screen. Then, your problem seems to be related to the compilation of exiting. Please re-compile exiting, in case with a different compiler (by the way which compiler did you use?). Be sure you are compiling the serial version (needed for running the tutorials). Let me know if this can help you.

By the way, were you able to run exiting directly as explained in How to start an exciting calculation?

Your sincerely

Pasquale Pavone
(exiting team)

Balaji (guest) 08 Apr 2013 23:18

Dear Pavone:
Thanks for the reply.
I recompiled exciting the same manner shown in the link and setted up all the environmental variable and things to the shell.
when I run the command "excitingser" on example diamond input(from the link you have provided), I got following error.

Segmentation fault

and no file were appended to the working directory.

I am not able to run exciting, please help

Further information:
I have a Fedora core 11 OS.
I compiled using gfortran.
after the compilation no error was shown.

Thanks
Bala

compiler

chmberg 09 Apr 2013 06:59

Is your compiler version consistent with http://exciting-code.org/supported-platforms ?

Balaji (guest) 09 Apr 2013 18:57

Hi
My GCC version is 4.4.1 20090725 and is less than GCC 4.4.4 20091029, mentioned on the above linked page.

So is it needed to have 4.4.4 or higher to compile exciting lithium version?

Please help!

Thanks
Bala

PasqualePavone 10 Apr 2013 06:02

Hi Bala,

if you update your GCC version, exciting should be able to run.

Yours sincerely

Pasquale Pavone
(exciting team)