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openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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Segfault with symmetry calculations #92

Closed flatstik closed 2 years ago

flatstik commented 2 years ago

SYMMETRY PM7 EPS=78.4 GEO_REF="r-salsolinolium.arc" GEO_DAT="alt-intermediate.mop" CHARGE=1 GEO-OK PRECISE GNORM=0 (or just SYMMETRY GEO_REF="r-salsolinolium.arc" GEO_DAT="alt-intermediate.mop") gives

At line 123 of file /tmp/mop2/mopac/src/input/getsym.F90 (unit = 25, file = '/tmp/gfortrantmp5AcM1r')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE

Error termination. Backtrace:
#0  0x7fbf7014ebfa
#1  0x7fbf7014f685
#2  0x7fbf7015025b
#3  0x7fbf70387dcd
#4  0x7fbf70589811
#5  0x7fbf70593e1d
#6  0x7fbf7044a047
#7  0x555ab13320a7
#8  0x7fbf6ff90d09
#9  0x555ab13320d9
#10  0xffffffffffffffff

Latest github pull as usual. To reproduce, one can use https://github.com/openmopac/mopac/files/8936624/saddle-alt.zip I think I am using the keyword not as intended (with geo_ref and geo_dat), but a meaningful error message would be appopriate

godotalgorithm commented 2 years ago

The SYMMETRY keyword is poorly named and might not do what you think it does (see the manual entry), and it doesn't work with GEO_REF. This combination of keywords immediately exits after reporting as much to me on MacOS, but I am getting the same crash as you on Linux. It seems like the parsing of the extra SYMMETRY data block is a bit fragile and needs more error traps, which I have just added and will imminently merge.