dftb+ $NX/moldyn.pl error

liut...@gmail.com

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Aug 25, 2021, 4:16:51 AM8/25/21

to Newton-X

Dear developers,

NX-2.2-B08

I am using Newton-X with dftb+ to do namd by following Tutorial v2.2

It works fine until I run "$NX/moldyn.pl", it gave me the following error,

run-dftb+.pl //// ENERG

Information about the excited states:

w [eV] Osc.Str. Transition Weight KS [eV] Sym.

================================================================================

4.370 0.00517530 13 -> 14 0.967 4.224 S

4.641 0.00719067 12 -> 14 0.991 4.535 S

5.304 0.07180374 13 -> 15 0.975 4.705 S

5.408 0.04461069 12 -> 15 0.977 5.016 S

5.664 0.01302406 11 -> 14 0.995 5.572 S

6.053 0.00234895 11 -> 15 0.959 6.054 S

6.191 0.00974263 10 -> 14 0.678 5.924 S

6.462 0.00013473 9 -> 14 0.921 6.481 S

6.828 0.02021216 13 -> 16 0.744 6.442 S

6.881 0.00998751 9 -> 15 0.972 6.962 S

---------------------------------------------------------------------------

Starting run_cioverlap_dftb+.pl at Wed 25 Aug 09:09:32 BST 2021

Finished run_cioverlap_dftb+.pl with ERROR at Wed 25 Aug 09:09:33 BST 2021

---------------------------------------------------------------------------

Finished run-dftb+.pl with ERROR at Wed 25 Aug 09:09:33 BST 2021

---------------------------------------------------------------------------

moldyn.pl: ::ERROR:: step = 1 time = 0.5 fs

Trying to save TEMP directory to ../DEBUG

See also error messages in DEBUG/runnx.error

moldyn.pl: is dying now

in file DEBUG/runnx.error, it is

ERROR STOP

Error termination. Backtrace:

#0 0x4c911e in __dftbp_globalenv_MOD_abortprogram

at /home/aradi/ramdisk/gnu/dftb+/prog/dftb+/lib_common/globalenv.f90:136

#1 0x9c648d in __dftbp_periodic_MOD_updateneighbourlist

at /home/aradi/ramdisk/gnu/dftb+/prog/dftb+/lib_dftb/periodic.f90:570

#2 0x9c69c2 in __dftbp_periodic_MOD_updateneighbourlistandspecies

at /home/aradi/ramdisk/gnu/dftb+/prog/dftb+/lib_dftb/periodic.f90:367

#3 0x52e3d0 in handlecoordinatechange

at /home/aradi/ramdisk/gnu/dftb+/prog/dftb+/lib_dftbplus/main.f90:1735

#4 0x572db4 in __dftbp_main_MOD_processgeometry

at /home/aradi/ramdisk/gnu/dftb+/prog/dftb+/lib_dftbplus/main.f90:634

#5 0x57d01f in __dftbp_main_MOD_rundftbplus

at /home/aradi/ramdisk/gnu/dftb+/prog/dftb+/lib_dftbplus/main.f90:209

#6 0x4c7720 in dftbplus

at /home/aradi/ramdisk/gnu/dftb+/prog/dftb+/prg_dftb/dftbplus.f90:33

#7 0x49c60c in main

at /home/aradi/ramdisk/gnu/dftb+/prog/dftb+/prg_dftb/dftbplus.f90:10

DFTB+ call failed (run_cioverlap:).

run-dftb+.pl Error in run_cioverlap_dftb+.pl

Could you suggest what to do please?

Thanks,

Tao

Anand Sahu

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Jan 15, 2025, 5:19:29 PM1/15/25

to Newton-X

Changing the following variable in file "run_cioverlap_dftb+.pl" in line 20 worked for me.

Change $ctd="control.d"; to $ctd="control.dyn";

Rafael Souza

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Jan 17, 2025, 6:50:27 AM1/17/25

to Newton-X

Hello,

Did this solve the problem? From what I know, the file's original name, "control.d," is correct; it's an internal variable. If the problem remains, is it possible to check if you still get the same errors when using a more recent version of NX (v2.6)?