[ghemical-users] Ghemical problems

[Jean Bréfort]

Getting a crash as well on debian.

Here is a stack trace I get with an ethane molecule:

#0  0x00007fffea65ff45 in *__GI_raise (sig=<value optimized out>)
    at ../nptl/sysdeps/unix/sysv/linux/raise.c:64
#1  0x00007fffea662d80 in *__GI_abort () at abort.c:88
#2  0x00007fffeaccc975 in __gnu_cxx::__verbose_terminate_handler() ()
   from /usr/lib/libstdc++.so.6
#3  0x00007fffeaccada6 in ?? () from /usr/lib/libstdc++.so.6
#4  0x00007fffeaccadd3 in std::terminate() () from /usr/lib/libstdc
++.so.6
#5  0x00007fffeaccaece in __cxa_throw () from /usr/lib/libstdc++.so.6
#6  0x00007ffff1ec05ef in sc::Molecule::throw_if_atom_duplicated(int,
double)
    () from /usr/lib/libSCmolecule.so.7
#7  0x00007ffff1ec84f6 in sc::Molecule::Molecule(sc::Ref<sc::KeyVal>
const&) ()
   from /usr/lib/libSCmolecule.so.7
#8  0x00007ffff1ecb0e9 in sc::DescribedClass*
sc::create<sc::Molecule>(sc::Ref<sc::KeyVal> const&) ()
from /usr/lib/libSCmolecule.so.7
#9  0x00007ffff06fc150 in sc::StringKeyVal::key_value(char const*,
sc::KeyValValue const&) () from /usr/lib/libSCkeyval.so.7
#10 0x00007ffff06ff1a5 in sc::PrefixKeyVal::key_value(char const*,
sc::KeyValValue const&) () from /usr/lib/libSCkeyval.so.7
#11 0x00007ffff06f3afa in sc::KeyVal::key_describedclassvalue(char
const*, sc::KeyValValue const&) () from /usr/lib/libSCkeyval.so.7
#12 0x00007ffff06f115a in sc::KeyVal::describedclassvalue(char const*,
sc::KeyValValue const&) () from /usr/lib/libSCkeyval.so.7
#13 0x00007ffff1edd8b1 in
sc::MolecularEnergy::MolecularEnergy(sc::Ref<sc::KeyVa---Type <return>
to continue, or q <return> to quit---
l> const&) () from /usr/lib/libSCmolecule.so.7
#14 0x00007ffff285916f in
sc::Wavefunction::Wavefunction(sc::Ref<sc::KeyVal> const&) ()
from /usr/lib/libSCwfn.so.7
#15 0x00007ffff28625b3 in
sc::OneBodyWavefunction::OneBodyWavefunction(sc::Ref<sc::KeyVal> const&)
() from /usr/lib/libSCwfn.so.7
#16 0x00007ffff2d8f55d in sc::SCF::SCF(sc::Ref<sc::KeyVal> const&) ()
   from /usr/lib/libSCscf.so.7
#17 0x00007ffff2d9c1dd in sc::CLSCF::CLSCF(sc::Ref<sc::KeyVal> const&)
()
   from /usr/lib/libSCscf.so.7
#18 0x00007ffff2d9fa4e in sc::CLHF::CLHF(sc::Ref<sc::KeyVal> const&) ()
   from /usr/lib/libSCscf.so.7
#19 0x00007ffff2da2509 in sc::DescribedClass*
sc::create<sc::CLHF>(sc::Ref<sc::KeyVal> const&) ()
from /usr/lib/libSCscf.so.7
#20 0x00007ffff06fc150 in sc::StringKeyVal::key_value(char const*,
sc::KeyValValue const&) () from /usr/lib/libSCkeyval.so.7
#21 0x00007ffff06ff1a5 in sc::PrefixKeyVal::key_value(char const*,
sc::KeyValValue const&) () from /usr/lib/libSCkeyval.so.7
#22 0x00007ffff06f3afa in sc::KeyVal::key_describedclassvalue(char
const*, sc::KeyValValue const&) () from /usr/lib/libSCkeyval.so.7
#23 0x00007ffff06f115a in sc::KeyVal::describedclassvalue(char const*,
sc::KeyValValue const&) () from /usr/lib/libSCkeyval.so.7
#24 0x00007ffff370c5ad in eng1_qm_mpqc::eng1_qm_mpqc(setup*, unsigned
int, unsigned int) () fr
#25 0x00007ffff3709784 in setup1_qm::CreateEngineByIndex(unsigned int)
()
   from /usr/lib/libghemical.so.5
#26 0x00007ffff36e5515 in setup::CreateCurrentEngine() ()
   from /usr/lib/libghemical.so.5
#27 0x00007ffff36e256f in model::DoEnergy() ()
from /usr/lib/libghemical.so.5
#28 0x00007ffff428a44e in g_closure_invoke ()
from /usr/lib/libgobject-2.0.so.0
#29 0x00007ffff429e513 in ?? () from /usr/lib/libgobject-2.0.so.0
#30 0x00007ffff429f8cf in g_signal_emit_valist ()
   from /usr/lib/libgobject-2.0.so.0
#31 0x00007ffff429fdd3 in g_signal_emit ()
from /usr/lib/libgobject-2.0.so.0
#32 0x00007ffff5fd9d43 in ?? () from /usr/lib/libgtk-x11-2.0.so.0
#33 0x00007ffff428a44e in g_closure_invoke ()
from /usr/lib/libgobject-2.0.so.0
#34 0x00007ffff429de2c in ?? () from /usr/lib/libgobject-2.0.so.0
#35 0x00007ffff429f8cf in g_signal_emit_valist ()
   from /usr/lib/libgobject-2.0.so.0
#36 0x00007ffff429fdd3 in g_signal_emit ()
from /usr/lib/libgobject-2.0.so.0
#37 0x00007ffff61af46e in gtk_widget_activate ()
   from /usr/lib/libgtk-x11-2.0.so.0
#38 0x00007ffff60af83d in gtk_menu_shell_activate_item ()
   from /usr/lib/libgtk-x11-2.0.so.0
#39 0x00007ffff60b1039 in ?? () from /usr/lib/libgtk-x11-2.0.so.0
#40 0x00007ffff60a1838 in ?? () from /usr/lib/libgtk-x11-2.0.so.0
#41 0x00007ffff428a44e in g_closure_invoke ()
from /usr/lib/libgobject-2.0.so.0

Le jeudi 08 avril 2010 à 23:20 +1000, Glen Shennan a écrit :
> Hi,
> 
> I have just started trying to use Ghemical but I'm having problems
> with it crashing every time I try to set the computation method to QM
> (mopac7 or mpqc).  I've been setting the computation method to QM and
> then clicking "Compute...Energy" as the program says to do but it
> simply crashes at this point.  Does this sound familiar?
> 
> I'm running Ghemical on an AMD64 running Ubuntu.
> 
> Regards,
> Glen Shennan
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