Hello,
I am attempting to do a calculation on a 573 atom water droplet in the cc-pvdz basis. I successfully converged an SCF calculation, but now I am trying to compute overlap integrals. I get a seg fault, however, when I try to compute them with ao_eri.
mints = psi4.core.MintsHelper(orbital_basis)
result = mints.ao_eri()
This gives me the following seg fault:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libgdma.so 00007F9F825540DC for__signal_handl Unknown Unknown
libpthread-2.27.s 00007F9F96A268A0 Unknown Unknown Unknown
libchemps2.so.3 00007F9F82E5B2CA __intel_avx_rep_m Unknown Unknown
core.cpython-38-x 00007F9F858FCFED _ZN3psi6linalg6de Unknown Unknown
core.cpython-38-x 00007F9F858B4C1F _ZN3psi6Matrix5al Unknown Unknown
core.cpython-38-x 00007F9F858B58E6 _ZN3psi6MatrixC1E Unknown Unknown
core.cpython-38-x 00007F9F85804B7C _ZN3psi11MintsHel Unknown Unknown
core.cpython-38-x 00007F9F8584B31B _ZN3psi11MintsHel Unknown Unknown
core.cpython-38-x 00007F9F833FE13F Unknown Unknown Unknown
core.cpython-38-x 00007F9F8332A0C2 Unknown Unknown Unknown
core.cpython-38-x 00007F9F83329F9B Unknown Unknown Unknown
core.cpython-38-x 00007F9F8319234E Unknown Unknown Unknown
python 0000556240E9AF76 PyCFunction_Call Unknown Unknown
python 0000556240E5885F _PyObject_MakeTpC Unknown Unknown
python3.8 0000556240EA6FA1 Unknown Unknown Unknown
python3.8 0000556240E1B77F Unknown Unknown Unknown
python 0000556240EA5A92 _PyEval_EvalCodeW Unknown Unknown
python 0000556240EA6754 PyEval_EvalCodeEx Unknown Unknown
python 0000556240F34EDC PyEval_EvalCode Unknown Unknown
python3.8 0000556240F34F84 Unknown Unknown Unknown
python3.8 0000556240F671F4 Unknown Unknown Unknown
python 0000556240E2F6E1 PyRun_FileExFlags Unknown Unknown
python 0000556240E2FAC6 PyRun_SimpleFileE Unknown Unknown
python3.8 0000556240E3098B Unknown Unknown Unknown
python 0000556240F69D19 Py_BytesMain Unknown Unknown
libc-2.27.so 00007F9F96644B97 __libc_start_main Unknown Unknown
python3.8 0000556240EF9E93 Unknown Unknown Unknown
I am using the version 1.4a2.dev1013+fb7f385 from conda.
I assume the crash is related to the very large size, given that the same calculation works fine for small and medium sized systems. Any ideas for a fix or workaround?
Thanks!
Josh