I am sorry for such a dumb and probably badly specified question about charmm compilation, but I hope that someone more experienced will have an idea of what can be the reason of my problem.
The thing is that I am trying to make c35b2 working. First in serial, then in parallel. We had an old compilation of serial and parallel c35b2, compiled as "./install.com gnu medium" for serial run and "./install.com gnu medium M mpich" for parallel. Those binaries didn't work in my case: when trying to minimize a solvent ball around the protein (22338 atoms overall) it was crashing afer printing
VEHEAP> Expanding heap size by 9879552 words.
when generating the list of nonbonded interactions. I made a look into the current forum, figured out that for c35b1 there was a bug in the install.com and asked my sys.admin. to reinstall the serial version with "x86_64 GFORTRAN" (we have intel EMT64 machines). Since I also needed SCCDFTB and CGENFF compatibility, the whole compilation command was
"./install.com gnu xlarge +CGENFF T x86_64 GFORTRAN"
The new compiled binary worked fine, without any errors.
Now I asked to compile the parallel version, and here the problems started. I must say that the old parallel version compiled with "./install.com gnu medium M mpich" was in fact working, but was giving me the same Segmentation fault as the serial one. The compilation command for the new parallel executable was
"./install.com gnu xlarge T +CGENFF M MPICH x86_64 GFORTRAN"
To my regret, when running it, I was immediately getting the error
p0_741: p4_error: interrupt SIGSEGV: 11
without charmm even printing it's version name.
I asked my sys.admin. to play around with keywords, and we got the version
"./install.com gnu xlarge T +CGENFF M MPICH AMD64 GFORTRAN"
running in parallel, but once again printing the Segmentation fault after Heap size expansion notification.
It seems like i need this "x86_64" option to create a working executable, however, it looks like there is some problem running at the same time "M MPICH" and "x86_64"...
We are using Mpich v 1.2.7p1, Gnu Fortran 4.5.0 and Open Suse 11.3.
I am once again very sorry for such a broad question, and will appreciate any hint.