[gmx-users] GROMACS/G03 QM/MM

[Bryan Op't Holt]

Hey-

I've compiled GROMACS 3.3.2 linked with Gaussian03. I want to run a 
QM/MM calculation. When I run 'mdrun' from the command line, I get 
this Seg Fault error:

QM/MM calculation requested.
Layer 0
nr of QM atoms 1
QMlevel: RHF/6-31+G*

number of CPUs for gaussian = 1
memory for gaussian = 50000000
accuracy in l510 = 8
NOT using cp-mcscf in l1003
Level of SA at start = 0
Segmentation fault


When I run 'gdb mdrun', set my input files and then 'run' in gdb, I 
get this error (same thing with more detail):

QM/MM calculation requested.
Layer 0
nr of QM atoms 1
QMlevel: RHF/6-31+G*

number of CPUs for gaussian = 1
memory for gaussian = 50000000
accuracy in l510 = 8
NOT using cp-mcscf in l1003
Level of SA at start = 0

Program received signal SIGSEGV, Segmentation fault.
0x0000003d1776ff40 in strlen () from /lib64/tls/libc.so.6

I have been able to successfully run a pure MM minimization using 
mdrun from my command line, but it runs into problems for QM/MM. Any 
ideas on what the problem is and how I can fix it?

Thanks,
Bryan


**********************************************
Bryan T. Op't Holt
Postdoctoral Researcher, Solomon Group
Stanford Department of Chemistry
333 Campus Drive #121
Mailbox #61
Stanford, CA 94305-5080
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