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Some errors in using epw.x to calculate 2D materials

Posted: Mon Sep 07, 2020 2:04 am
by Rapunzel
Dear all,

I had some problems when I was running epw.x ,it always reports this error, as shown below. After querying the data, I know that it is a data storage group error, but I don't know how to solve it, and I don't know what kind of output file should be after epw. x runs. I post the error here.

*** glibc detected *** /home/../../EPW/bin/epw.x: free(): invalid pointer: 0x0000000007658b40 ***
*** glibc detected ***/home/../../EPW/bin/epw.x: free(): invalid pointer: 0x00000000048b3660 ***
======= Backtrace: =========
/lib64/libc.so.6[0x3dc5a75e5e]
/lib64/libc.so.6[0x3dc5a78cad]
/home/../../EPW/bin/epw.x(for_dealloc_allocatable+0x124)[0x107ae64]
/home/../../EPW/bin/epw.x[0x413ddd]
/home/../../EPW/bin/epw.x[0x413ddd]
/home/../../EPW/bin/epw.x[0x412329]
/home/../../EPW/bin/epw.x[0x412329]
/home/../../EPW/bin/epw.x[0x4115ae]
/home/../../EPW/bin/epw.x[0x4115ae]
/lib64/libc.so.6(__libc_start_main+0x100/lib64/libc.so.6(__libc_start_main+0x100)[0x/home/wangleixi/qe641-impi/q-e-qe-6.4.1/EPW/bin/epw.x[0x4114b9]
======= Memory map: ========
======= Memory map: ========
*** glibc detected *** /home/../../EPW/bin/epw.x: free(): invalid pointer: 0x0000000005078090 ***


My *.wout file shows " All done: wannier90 exiting" and all of the value of WF smaller than 4. But my epw.out had a error:APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6)

If anyone could answer my questions, I would appreciate very much, since I have been confused for a long time.

Best wishes,
Rapunzel

Re: Some errors in using epw.x to calculate 2D materials

Posted: Mon Sep 07, 2020 2:08 am
by Rapunzel
This is the last small part of the document of my epw.out file:
We only need to compute 1600 q-points

Progression iq (fine) = 100/ 1600
Progression iq (fine) = 200/ 1600
Progression iq (fine) = 300/ 1600
Progression iq (fine) = 400/ 1600
Progression iq (fine) = 500/ 1600
Progression iq (fine) = 600/ 1600
Progression iq (fine) = 700/ 1600
Progression iq (fine) = 800/ 1600
Progression iq (fine) = 900/ 1600
Progression iq (fine) = 1000/ 1600
Progression iq (fine) = 1100/ 1600
Progression iq (fine) = 1200/ 1600
Progression iq (fine) = 1300/ 1600
Progression iq (fine) = 1400/ 1600
Progression iq (fine) = 1500/ 1600
Progression iq (fine) = 1600/ 1600
===================================================================
Memory usage: VmHWM = 254Mb
VmPeak = 668Mb
===================================================================

APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6)

Thanks!

Re: Some errors in using epw.x to calculate 2D materials

Posted: Mon Sep 07, 2020 3:29 am
by hpaudya1
Hi Rapunzel,

It is not easy to tell what happened with so few details.

Looking your output, it looks like you do not have enough memory for the further calculation. I guess (because I do not know the input), for example if you are doing superconductivity, your el-ph matrix elements are written for 1600 q-points in 'prefix.ephmatXX' files, and now the code has crashed in reading and saving them in the memory.

I recommend,
1. increasing the number of processors, and see what happens
2. I see you are using qe6.4.1, please use the latest version of the code (qe6.6)

Please try to provide more input/output information (or files) so that it will be easy to understand what is going on.

Best,
Hari Paudyal