Subject: G98 A.7 Linux QCISD(T)/6-311G(d,p) failure

From: Robert Hinde <[email-masked]>
Date: Mon, 08 May 2000 16:28:15 -0400

Dear CCLers:

I have a Linux box with:

  Red Hat 6.2 kernel 2.2.14-5.0smp
  gcc-2.95-2 compilers
  G98 revision A.7

I find that a G2 calculation on the OH- ion hangs in the QCISD(T)/
6-311G(d,p) job step.  The final lines printed by G98 before hanging
are:

 E2=       -0.2127464516E+00 EUMP2=       -0.75573464702091E+02
 Iterations=  50 Convergence= 0.100E-06
 Iteration Nr.   1
 **********************

Running the job within the gdb debugger reveals the following
execution stack:

#0  0x400dc8e9 in __wait4 () from /lib/libc.so.6
#1  0x4013b1ec in ?? () from /lib/libc.so.6
#2  0x4008bcec in __libc_system at ../sysdeps/posix/system.c:136
#3  0x400248cc in system at wrapsyscall.c:120
#4  0x804cb32 in gsyst_ at bsd/mdutil.c:2428
#5  0x804a70a in MAIN__ ()
#6  0x805d081 in main (argc=1, argv=0xbffff9c4)

I've traced the problem to the p polarization functions on the
hydrogen atom.  The following jobs fail in the same fashion:

  OH- at QCISD(T)/6-311G(d,p)
  OH- at CCSD(T)/6-311G(d,p)

but the following jobs finish to normal completion:

  OH- at QCISD(T)/6-311G
  OH- at CCSD(T)/6-311G
  OH- at QCISD(T)/aug-cc-pvdz

and a QCISD(T) calculation with 6-311G(d,p) on oxygen and 6-311G
on hydrogen also works.

Finally, I browsed the CCL repositories and found a suggestion
to try the route specification # g2 tran=conven (see posting by
Qadir K. Timerghazin on July 8, 1999).  With this addition, the
original G2 job runs to completion.

I'm not in the habit of running G2 jobs much, but this is a bit
troubling.  Does anyone else have the same problem and a better
diagnosis?  My main worry is that something has messed up in the
compilation, although there is no obvious error message in the
compile log.

I know that Gaussian does not support the gcc/g77 compilers, but
when I bought the source CDROM this was not stated on the G98 web
page.  Once I got the CDROM with printed compilation instructions
for the Portland compilers, I decided to plunge ahead and try to
get it to compile anyway using gcc/g77... am I living dangerously?

-- 

Robert J. Hinde
Department of Chemistry
University of Tennessee
Knoxville, TN 37996

[email-masked]

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