Dear Amber Developers,
I have encountered a bug when combining ABFQMMM with DFTBPLUS. A minimal test case is provided below, where the prmtop contains only one Na+ ion.
The error message is: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
This issue is resolved if qm_theory is set to "DFTB3", i.e., using SQM instead of DFTBPLUS. However, I need to use DFTB3 with D3 correction, which is not supported by SQM. On my system, DFTBPLUS also runs without error for standard QM/MM simulations without ABF.
Does anyone have any suggestions for addressing this issue?
Best regards,
Zihao
####
&cntrl
imin=0,
irest=0, ntx=1,
ntb=1,
cut=8.0,
nstlim=100,
dt=0.002,
ifqnt=1,
/
&qmmm
qm_theory='DFTBPLUS',
qmcut=8.0,
qmmm_int=1,
qm_ewald=1,
abfqmmm=1,
coremask=':Na+',
qmmask='',
buffermask='',
corecharge=1,
qmcharge=0,
buffercharge=0,
/
&dftbplus
qm_level = 'DFTB3-D3',
/
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Received on Fri Aug 15 2025 - 12:30:02 PDT
