_OPT file is not generated for conducti

Running Abinit Ground state
1

Hello All,
I am not able to generate the _OPT file using prtnabla=1 in PAW method. This file is not generated for abinit-8-* and above version. Is anyone alo have this type of problem?

2

Hello Vinod,

Can you provide a log file of your calculation?
Bogdan

3

Hello sir,
I have just run GaAs with low k-points (for testing purpose only). But gaaso_OPT.nc type file is generated. I have attached log file also.
gaas.log (65.7 KB)

4

Hi Vinod,

After some digging, indeed that portion of the code is poorly documented.
I recommend using a negative value for prtnabla in order to have the binary _OPT instead of _OPT.nc
Let me know if it works for you!
Bogdan

5

Hello Bogdan,

abinit
abinit929×307 54.5 KB

gaas.log (128.4 KB)
The _OPT file is now generated by using of prtnabla = -1, but the calculation is not run completely. I have attached log and error.
In this screenshot, is this problem due to abinit or intel or something else?

6

Hi Vinod,

It is difficult to tell where and why the calculations breaks down in segmentation fault errors.
But one can trace it back in several ways.
In your case the easiest would be to add prtvol 11 flag inside the input file. This will print a lot more info in your log/abo.

One observation: I noticed you run inside a conda environment. Do you compile abinit inside the conda environment? Otherwise, can you try to run the calculation outside the conda environment and check if you get the same breakdown?
Let me know!
Bogdan

7

Hello Sir,
I have installed abinit without using conda package. Yes, the segmentation fault errors are still same after running the calculation at outside of conda environment.
But I don’t get this error by using of prtnabla = +1, but here _OPT file is missing.

8

Hi Vinod,

  1. Can you try to run on one processor with a minimum set of requirements (low ecut, low kpt)?
  2. Did you try on the latest abinit release?
  3. What did extra relevant info prtvol 11 added to your log file?
    Bogdan
9

Hello Sir,

  1. Yes, I have used only single processor during the calculation.
  2. Yes, abinit-9.10.1
  3. After adding prtvol 11, the DEN file or some extra information is printed at the log file, you can see in the attached input and log file.
    gaas.abi (802 Bytes)
    gaas.abo (47.0 KB)
    gaas.log (406.8 KB)
10

Can you try to run one of the test files available for prtnabla?
https://docs.abinit.org/tests/v5/Input/t09.abi
Here you need to change prtnabla from 2 to -2 to obtain the _OPT file.
Do you get the same behaviour?

11

Yes, the error is still same for -2 option.

12

OK then the problem might be with your compilation because the test files work fine for me with either positive or negative values of prtnabla.
Can you run the testsuite in your build directory, as in:

cd path_to_abinit/build/tests/
…/…/tests/runtest.py

and check the results?

13

config.log (266.5 KB)
n199.ac (1.6 KB)

test_abinit
test_abinit936×664 66.3 KB

runtest.py is not run properly. But I have not received any error during the installation. Can you check my config.log (or my .ac file) file of build folder, which is attached here with the error coming during the runtest.

14

Hello Dr. Bogdan,
when I run the make install command after make -j4, then I am getting error like this…

make[3]: *** [Makefile:4428: install-binPROGRAMS] Error 1
make[3]: Leaving directory ‘/home/vinod/programs/abinit-9.10.1/build/src/98_main’
make[2]: *** [Makefile:4806: install-am] Error 2
make[2]: Leaving directory ‘/home/vinod/programs/abinit-9.10.1/build/src/98_main’
make[1]: *** [Makefile:1237: install-recursive] Error 1
make[1]: Leaving directory ‘/home/vinod/programs/abinit-9.10.1/build/src’
make: *** [Makefile:1455: install-recursive] Error 1

Can you tell me about this?