Segmentation fault on plane wave computations

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JimEvans
Posts: 9
Joined: Sun Feb 03, 2019 2:22 am

Segmentation fault on plane wave computations

Post by JimEvans » Tue Feb 26, 2019 6:40 am

Hello,

I am getting segmentation faults on PAW calculations just after the SCF converges. Here is the message that comes up on running the first PAW tutorial:

Code: Select all

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x7fa84194491a in ???
#1  0x7fa841943b43 in ???
#2  0x7fa8415d70ff in ???
#3  0x7fa84273a603 in ???
#4  0x5637c5583914 in __m_pawrhoij_MOD_pawrhoij_io
        at ../../../src/42_libpaw/m_pawrhoij.F90:2555
#5  0x5637c507bf94 in __m_hdr_MOD_hdr_ncwrite
        at ../../../src/56_io_mpi/m_hdr.F90:3666
#6  0x5637c469d9f0 in __m_outscfcv_MOD_outscfcv
        at ../../../src/94_scfcv/m_outscfcv.F90:611
#7  0x5637c4689c16 in __m_scfcv_core_MOD_scfcv_core
        at ../../../src/94_scfcv/m_scfcv_core.F90:2112
#8  0x5637c46811b7 in scfcv_scfcv
        at ../../../src/94_scfcv/m_scfcv.F90:746
#9  0x5637c466e393 in __m_gstate_MOD_gstate
        at ../../../src/95_drive/m_gstate.F90:1331
#10  0x5637c4582f49 in __m_gstateimg_MOD_gstateimg
        at ../../../src/95_drive/m_gstateimg.F90:543
#11  0x5637c4572b4c in __m_driver_MOD_driver
        at ../../../src/95_drive/m_driver.F90:705
#12  0x5637c456a95b in abinit
        at ../../../src/98_main/abinit.F90:444
#13  0x5637c456725e in main
        at ../../../src/98_main/abinit.F90:94


I've tried different PAW runs and psps, but they all seem to break like this. I am using Ubuntu 18.10 on a 64 bit PC.

Cheers,

Jim

ebousquet
Posts: 372
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Segmentation fault on plane wave computations

Post by ebousquet » Tue Feb 26, 2019 4:05 pm

Dear Jim,
Without more info about the calculation you are doing (input/output is welcome, also send what the command "abinit -b" is returning regarding compilations flags/options, etc ) it'll be impossible to help you.
Best wishes,
Eric

JimEvans
Posts: 9
Joined: Sun Feb 03, 2019 2:22 am

Re: Segmentation fault on plane wave computations

Post by JimEvans » Wed Feb 27, 2019 12:40 am

Dear Eric,

My apologies, input, output and configuration details are attached. This is the standard PAW tutorial file that comes with Abinit, so it should run fine. I've tried some of the other PAW-related files and different PSPs, and it gives the same error.

Many thanks,

Jim

abinit.log
(3.26 KiB) Downloaded 70 times

tpaw1_1.in
(675 Bytes) Downloaded 61 times

tpaw1_1.out
(12.83 KiB) Downloaded 64 times

tpaw1.log
(61.17 KiB) Downloaded 63 times

ebousquet
Posts: 372
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Segmentation fault on plane wave computations

Post by ebousquet » Thu Feb 28, 2019 5:16 pm

Dear Jim,
Indeed, I've tested it on my machine and everything goes fine...
Did you check if your compilation passes most of the automatic tests (by going into the tests folder and run ./runtests.py j=number of CPU)?
On which architecture are you running Abinit?
Best wishes,
Eric

JimEvans
Posts: 9
Joined: Sun Feb 03, 2019 2:22 am

Re: Segmentation fault on plane wave computations

Post by JimEvans » Sat Mar 02, 2019 10:56 pm

Hi Eric,

I am on a 64 bit x86 laptop running Ubintu 18.10. Abinit was compiled with gcc/gfortran 8.2. I ran the fast tests with "make test" after compiling but not the full runtest.py yet.

Cheers,

Jim

ebousquet
Posts: 372
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Segmentation fault on plane wave computations

Post by ebousquet » Fri Mar 08, 2019 3:40 pm

Hi Jim,
OK and did you try to run all the tests? It is surprising that the make test works and not a run from tutorial...
Best wishes,
Eric

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