Subject: G98 SMP on a Sun Machine

From: David Giesen <[email-masked]>
Date: Fri, 13 Oct 2000 14:39:41 -0400

Hi -

I apologize for the 'software' content of this note rather than
'chemistry'.  I've tried sending this question to [email-masked] (no
response) and a thorough search of the CCl archives gave no helpful
information.

I am having trouble running G98 rev a7 in parallel using SMP on a
multi-processor Sun machine.  Jobs requesting multiple processors
(%nproc>1) die in link 101 immediately after printing out the route. 
This is the same place the SMP jobs died on a linux machine before I
upped the value of SHMMAX (thanks to a note from Doug Fox of Gaussian
which I found in the CCL archive).  I've been assured by the Sun
sysadmin that the value of SHMMAX is at 1GB, much higher than I'm
attempting to use.  Serial jobs run just fine.  Any idea what else could
be causing this problem?

Also, if anyone knows how I can double check the value of SHMMAX on a
Sun machine (not to imply that I don't trust my sysadmin....), that'd be
useful.

Thanks in advance for any help -

Dave

More info -

I have successfully gotten this version to run using smp on an SGI and a
linux machine.  After some problems, I was able to compile G98.a7 on the
Sun machine and successfully run serial jobs (thanks to Sergei Tretiak
at Los Alamos and again without a helpful response from Gaussian getting
it to compile)

The Sun is running SunOS 5.7, and Gaussian was compiled using the
required compilers, libraries etc (as specified on
http://www.gaussian.com/g98_req.htm )

Information on the Sun machine:
              MODEL: SUNW,Ultra-Enterprise
                CPU: SUNW,UltraSPARC-II @ 400 MHz  (x12 cpus)
      SunOS RELEASE: 5.7
             MEMORY: 6144MB
               SWAP: 17341.5MB total, 216.7MB used, 17124.8MB available

Input file:

%chk=water.chk
%mem=2000000
%nproc=2
#p hf sto-3g scf=(tight,direct)

water

  0 1
o
h 1 b1
h 1 b1 2 a1

b1 = 1.0
a1 = 104.

Output file (after header):
 *************************************************
 Gaussian 98:  Sun-SVR4-Unix-G98RevA.7 11-Apr-1999
                    13-Oct-2000
 *************************************************
 %chk=water.chk
 %mem=2000000
 %nproc=2
 Will use up to    2 processors via shared memory.
 -------------------------------
 #p hf sto-3g scf=(tight,direct)
 -------------------------------
 1/38=1/1;
 2/17=6,18=5/2;
 3/11=9,25=1,30=1/1,2,3;
 4//1;
 5/5=2,32=2,38=4/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 99/5=1,9=1/99;
 Leave Link    1 at Fri Oct 13 15:03:26 2000, MaxMem=  2000000 cpu:    
0.5
 (Enter /packages/g98/l101.exe)
 Error termination via Lnk1e in /packages/g98/l101.exe.
 Job cpu time: 0 days 0 hours  0 minutes  0.7 seconds.
 File lengths (MBytes):  RWF=  6 Int=    0 D2E=    0 Chk=    1 Scr=  1

-- 
Dr. David J. Giesen
Eastman Kodak Company                           [email-masked]
2/83/RL MC 02216                                (ph) 1-716-58(8-0480)
Rochester, NY 14650                             (fax)1-716-588-1839