Hi Mark,
Could you please check in your source code, in the file
“$AMBERHOME/AmberTools/src/sqm/qm2_dftb_module.F90”,
what is the value of the MAXTAB parameter, in line 24? If it is still 700, try changing it to 1500, and recompiling.
—
Gustavo Seabra.
> Em 4 de fev de 2016, à(s) 09:37, Marc van der Kamp <marcvanderkamp.gmail.com> escreveu:
>
> Hi all,
>
> I encountered a problem when trying to run QM/MM minimisation with DFTB and
> using *.skf files from the halorg-0-1 set. The error that occurs at the
> very first step is:
> QMMM SCC-DFTB: ***************************************************
> QMMM SCC-DFTB: ERROR ON EWEVGE (Eigenvalue solver).
> QMMM SCC-DFTB: ewevge: ier = 85 inner_scf_count= 1
> QMMM SCC-DFTB: ***************************************************
>
> I know this error has been discussed before, but I haven't seen a 'general'
> solution.
>
> I've been spending quite some time trying to narrow down where the error
> comes from - and it appears to be related to the *.skf files (although
> there may also be problems with how sqm reads them).
> The amber-mailing list may therefore not be the appropriate forum, but I'm
> hoping someone here may have some ideas - and at least it will be helpful
> for others encountering the same problems.
>
> Using single point calculations in the latest version of sqm (version 14,
> as included in AmberTools15 and also in AmberTools14), I've run the
> following tests:
>
> 1) When using the halorg-0-1 set, CH3F runs fine. (I used
> the /AmberTools/test/sqm/ch3f/ch3f.pm3.sp.in file, with PM3 replaced by
> DFTB)
>
> 2) When using the halorg-0-1 set with my QM region that contains a -CH2F
> group (and also O, N, S atoms), I get the Eigenvalue solver error
>
> 3) When using the halorg-0-1 set with my QM region where the -CH2F group is
> replaced by -CH3, I ALSO get the Eigenvalue solver error
>
> 4) When using the default mio-0-1 set (so no halogens) with my QM region
> where the -CH2F group is replaced by -CH3, I DON'T get the Eigenvalue
> solver error
>
> At this point, it seems that the problem is with the halorg-0-1 *.skf files
> that include O, N, or S.
>
> 5) When using the halorg-0-1 set and replacing S with O in my QM region
> (and with the -CH2F group is replaced by -CH3), I ALSO get the Eigenvalue
> solver error. (And still no error with the mio-0-1 set.)
>
> The problem is now appears to be narrowed down to the halorg-0-1 *.skf
> files that include O & N (although those with S may also have a problem).
> BUT:
>
> 6) When running with an input where F is replaced with H in the
> ch3f.dftb.sp.in file, so creating ch4.dftb.sp.in (again no problem with the
> mio-0-1 set), I get:
> I get:
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.
>
> Backtrace for this error:
> #0 0x2AAAAACE6297
> #1 0x2AAAAACE689E
> #2 0x2AAAAB70869F
> #3 0x2AAAAADA5D9D
> #4 0x2AAAAADA1BD3
> #5 0x2AAAAADA38B6
> #6 0x49BE34 in gettab_
> #7 0x4A22FF in qm2_dftb_load_params_
> #8 0x45B380 in qm2_load_params_and_allocate_
> #9 0x40F886 in sqm_energy_
> #10 0x4117D7 in MAIN__ at sqm.F90:0
> Segmentation fault
>
> (the output file is empty)
> This appears to be a different issue, that I am rather lost on.
>
>
> A further test shows that there is also a different problem with running
> sqm with the halorg-0-1 *.skf files including O & N:
>
> 7) When running the $AMBERHOME/AmberTools/test/sqm/nma/nma.dftb.sp.in test
> with the halorg-0-1 set (no error with the mio-0-1 set), I get:
>
> *** glibc detected *** sqm: free(): invalid pointer: 0x00002aaaabb47010 ***
> ======= Backtrace: =========
> /lib64/libc.so.6(+0x75e66)[0x2aaaab74be66]
> sqm[0x49d185]
> sqm[0x40b079]
> sqm[0x40b0cd]
> /lib64/libc.so.6(__libc_start_main+0xfd)[0x2aaaab6f4d5d]
> sqm[0x401e09]
> ======= Memory map: ========
> ...
> ...
> ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0
> [vsyscall]
> Aborted
>
>
> At this point, I am rather lost, apart from knowing that the halorg-0-1 set
> does not work in sqm (leads to the Eigenvalue solver problem) when having
> O, N or S in a molecule, even though it does work with CH3F.
> In addition, I get "Program received signal SIGSEGV: Segmentation fault -
> invalid memory reference." errors when using the halorg-0-1 set in
> molecules containing only C & H or S & F, tested with c2h2.dftb.sp.in and
> h2s.dftb.sp.in, respectively)
>
> Sorry for the long email.
> Any insight would be highly appreciated!
>
> --Marc
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Received on Thu Feb 04 2016 - 05:30:04 PST
