I am studying a 44 atom, high-spin Cobalt complex. I have added constrains via an xcontrol file for my coordinated atoms as xtb struggles to keep the coordination intact on its own. I am able to run a constrained conformational sampling just fine. However, when I add the --entropy keyword, I get the SIGSEGV error in the title. I also notice that when I drop the --cinp xcontrol and make it unconstrained, still with --entropy, that CREST will run it but it will result in a singular conformer at the end and therefore no entropy data will be available.
Summary:
CREST 3.0.2: constrained run works, but adding --entropy causes a SIGSEGV in get_xtb_constraint_block / parse_xtbinput.f90:142.
Working:
crest xtbopt.xyz --gfn2 --chrg -3 --uhf 3 --noreftopo --cinp xcontrol --gbsa water --T 16
Runs, but without --cinp xcontrol only gives one configuration:
crest xtbopt.xyz --gfn2 --chrg -3 --uhf 3 --noreftopo --gbsa water --entropy --T 16
Crashing:
crest xtbopt.xyz --gfn2 --chrg -3 --uhf 3 --noreftopo --cinp xcontrol --gbsa water --entropy --T 16
xcontrol:
$constrain
atoms: 9,18,19,28,35,40
force constant=0.2
reference=coord.ref.xyz
$metadyn
atoms: 1-8,10-17,20-27,29-34,36-39,41-44
$end
I would like to know if there is any tips and tricks to allow for the --entropy setting to work. Thank You.
I am studying a 44 atom, high-spin Cobalt complex. I have added constrains via an xcontrol file for my coordinated atoms as xtb struggles to keep the coordination intact on its own. I am able to run a constrained conformational sampling just fine. However, when I add the --entropy keyword, I get the SIGSEGV error in the title. I also notice that when I drop the --cinp xcontrol and make it unconstrained, still with --entropy, that CREST will run it but it will result in a singular conformer at the end and therefore no entropy data will be available.
Summary:
CREST 3.0.2: constrained run works, but adding --entropy causes a SIGSEGV in get_xtb_constraint_block / parse_xtbinput.f90:142.
Working:
crest xtbopt.xyz --gfn2 --chrg -3 --uhf 3 --noreftopo --cinp xcontrol --gbsa water --T 16
Runs, but without --cinp xcontrol only gives one configuration:
crest xtbopt.xyz --gfn2 --chrg -3 --uhf 3 --noreftopo --gbsa water --entropy --T 16
Crashing:
crest xtbopt.xyz --gfn2 --chrg -3 --uhf 3 --noreftopo --cinp xcontrol --gbsa water --entropy --T 16
xcontrol:
$constrain
atoms: 9,18,19,28,35,40
force constant=0.2
reference=coord.ref.xyz
$metadyn
atoms: 1-8,10-17,20-27,29-34,36-39,41-44
$end
I would like to know if there is any tips and tricks to allow for the --entropy setting to work. Thank You.