DDI Process 0: trapped a floating point error (SIGFPE) when PROCESSING $FFDATA...

1234zou commented 3 years ago

[ ] Summary of the issue and expected results. The attached file is a RHF/STO-6G computation of N2 molecule with background point charges. This file works with GAMESS 2017(R1), but it fails for GAMESS 2020(R1). The error information is

PROCESSING $FFDATA... DDI Process 0: trapped a floating point error (SIGFPE).

[ ] Description of the run environment:
- operating system CentOS 7.8
- compiler Intel 2019 update5
- math library Intel MKL
- communication library sockets
[ ] An input file (if applicable) to reproduce the issue.
The .inp and output files are attached.
(Optional) A copy of your install.info file. Also attached.

Thank you! If there is an alternative way to write background point charges in .inp file, please tell me the trick. N2_1.0_STO-6G_rhf.zip

saromleang commented 3 years ago

Use 2020 (R2) or recompile with GMS_FPE_FLAGS flags unset in your install.info file.

1234zou commented 3 years ago

Use 2020 (R2) or recompile with GMS_FPE_FLAGS flags unset in your install.info file.

Thank you. I'll try that.

gms-bbg / gamess-issues