<html>
<body>
<font size=3>Hey-<br><br>
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:<br><br>
</font><font face="Courier, Courier" size=3>QM/MM calculation
requested.<br>
Layer 0<br>
nr of QM atoms 1<br>
QMlevel: RHF/6-31+G*<br><br>
number of CPUs for gaussian = 1<br>
memory for gaussian = 50000000<br>
accuracy in l510 = 8<br>
NOT using cp-mcscf in l1003<br>
Level of SA at start = 0<br>
Segmentation fault <br><br>
<br>
</font>When I run 'gdb mdrun', set my input files and then 'run' in gdb,
I get this error (same thing with more detail):<br><br>
<font face="Courier, Courier" size=3>QM/MM calculation requested.<br>
Layer 0<br>
nr of QM atoms 1<br>
QMlevel: RHF/6-31+G*<br><br>
number of CPUs for gaussian = 1<br>
memory for gaussian = 50000000<br>
accuracy in l510 = 8<br>
NOT using cp-mcscf in l1003<br>
Level of SA at start = 0<br><br>
Program received signal SIGSEGV, Segmentation fault.<br>
0x0000003d1776ff40 in strlen () from /lib64/tls/libc.so.6<br><br>
</font>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? <br><br>
Thanks,<br>
Bryan<br><br>
<x-sigsep><p></x-sigsep>
**********************************************<br>
Bryan T. Op't Holt<br>
Postdoctoral Researcher, Solomon Group<br>
Stanford Department of Chemistry<br>
333 Campus Drive #121<br>
Mailbox #61<br>
Stanford, CA 94305-5080<br>
******************"**************************** </body>
</html>