Forrtl: error (76): Abort trap signal

Dear Psi4,

I’m trying to optimize Cr(CO)6. It starts the optimization and then just dies. I’m running it in a singularity container, but other jobs run fine. I’ve attached the input and output file. The error I get is:

forrtl: error (76): Abort trap signal
Image              PC                Routine            Line        Source
libgdma.so         00007F08E069910F  for__signal_handl     Unknown  Unknown
libpthread-2.28.s  00007F08F4C08C20  Unknown               Unknown  Unknown
libc-2.28.so       00007F08F486837F  gsignal               Unknown  Unknown
libc-2.28.so       00007F08F4852DB5  abort                 Unknown  Unknown
core.cpython-38-x  00007F08E2BB39B0  Unknown               Unknown  Unknown
core.cpython-38-x  00007F08E53C9C6D  Unknown               Unknown  Unknown
core.cpython-38-x  00007F08E54D21E2  Unknown               Unknown  Unknown
core.cpython-38-x  00007F08E509FD69  Unknown               Unknown  Unknown
python3.8          000055CCC1AD7834  PyCFunction_Call      Unknown  Unknown
python3.8          000055CCC1A98EA5  _PyObject_MakeTpC     Unknown  Unknown
python3.8          000055CCC1AF76F8  _PyEval_EvalFrame     Unknown  Unknown
python3.8          000055CCC1AC49C9  _PyEval_EvalCodeW     Unknown  Unknown
python3.8          000055CCC1AC585F  _PyFunction_Vecto     Unknown  Unknown
python3.8          000055CCC1A72CC7  Unknown               Unknown  Unknown
python3.8          000055CCC1AC49C9  _PyEval_EvalCodeW     Unknown  Unknown
python3.8          000055CCC1B24383  PyEval_EvalCode       Unknown  Unknown
python3.8          000055CCC1B248D2  Unknown               Unknown  Unknown
python3.8          000055CCC1B34982  Unknown               Unknown  Unknown
python3.8          000055CCC1B3621D  PyRun_StringFlags     Unknown  Unknown
python3.8          000055CCC1B0F053  Unknown               Unknown  Unknown
python3.8          000055CCC1A9C61D  Unknown               Unknown  Unknown
python3.8          000055CCC1A72E14  Unknown               Unknown  Unknown
python3.8          000055CCC1AC49C9  _PyEval_EvalCodeW     Unknown  Unknown
python3.8          000055CCC1B24383  PyEval_EvalCode       Unknown  Unknown
python3.8          000055CCC1B248D2  Unknown               Unknown  Unknown
python3.8          000055CCC1B34982  Unknown               Unknown  Unknown
python3.8          000055CCC1B36429  Unknown               Unknown  Unknown
python3.8          000055CCC1B3660F  PyRun_SimpleFileE     Unknown  Unknown
python3.8          000055CCC1B36A09  Py_RunMain            Unknown  Unknown
python3.8          000055CCC1B36CA9  Py_BytesMain          Unknown  Unknown
libc-2.28.so       00007F08F4854493  __libc_start_main     Unknown  Unknown
python3.8          000055CCC1B0F1C7  Unknown               Unknown  Unknown

In the optimization section it’s got: 3 R(1,4) = 1.915766 0.377776 321.034773 322.950540
Does that mean it’s increasing that bond length by 321 A?

Thanks,
Mark

CrCO6.in.txt (978 Bytes)
CrCO6.out.txt (31.8 KB)

Correct, it’s increasing the bond length by 321 A. This is, as you might imagine, not a sane thing to do. We’re working on some changes to the optimizer that will hopefully prevent this. In the meantime, try the keyword ensure_bt_convergence true.

Obligatory @Rollin_King ping.

Yikes! That’s an interesting test, with the multitude of almost 180 angles. I would try just optimizing in Cartesian coordinates.

opt_coordinates = cartesian

Thanks! opt_coordinates cartesian fixed it.

ensure_bt_convergence true tried really hard, but ended up with: Unable to back-transform even 1/10th of the desired step rigorously.

Can I set ensure_bt_convergence true in all runs, just in case it might help? Does it cause any problems / slow downs?

Thanks,
Mark

Marked as solved.

I have ensure_bt_convergence on by default. There may be some corner cases where it causes slow downs, but in my experience, that’s never been a problem.