pdb2gmx crashes when compiled with icc
If compiled with icc (tested with v 11.1 20100203) pdb2gmx instantly crashes, but not with gcc (tested with 4.4.1).
Running it through valgrind shows a large number of errors in the arguments parsing.
Originally reported here: http://lists.gromacs.org/pipermail/gmx-users/2010-August/052990.html
#1 Updated by Rossen Apostolov almost 10 years ago
It doesn't crash when compiled in single precision but complains about missing forcefields:
$ ../../gmx-build-autoconf/src/kernel/pdb2gmx -f bpti.pdb
No force fields found (files with name 'forcefield.itp' in subdirectories ending on '.ff')
But the problem is not in the FF, it works with the gcc compiled one.