Subject: GAMESS problems on large data set

From: [email-masked]
Date: Wed, 28 Jun 95 19:14:20 +0200

Hi Netters!

Using the (parallel) IBM SP2 version of GAMESS with a large atomic system (a
lipid with 130 atoms), control cards:
 $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=CART $END
 $SYSTEM TIMLIM=999999 MEMORY=3000000 $END
 $BASIS GBASIS=N21 NGAUSS=3 $END
 $SCF DIRSCF=.TRUE. $END
 $DATA
lipid
C1
..... cartesian coordinates .....
 $END

The program stops with this message:
... previous lines skipped ....
 *** FATAL ERROR ***
 THE INPUT BASIS SET CONTAINS A LINEAR DEPENDENCE.
 INPUT BASIS DIMENSION=   614   SALC DIMENSION=   614
 THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS      .00000000
 THERE ARE   48 EIGENVALUES LESS THAN  1.00E-10
 THE NUMBER OF LINEARLY INDEPENDENT ORBITALS KEPT IS  566

 IF THERE ARE ANY SMALL EIGENVALUES:
 CHECK YOUR OUTPUT FILE FOR DUPLICATE ATOMIC COORDINATES, OR
 FOR DUPLICATE BASIS FUNCTIONS, OR FOR ZERO CONTRACTIONS,
 AND THEN RESUBMIT THIS JOB.

 IF THE SALC SPACE DOES NOT MATCH THE INPUT BASIS DIMENSION:
 CHECK TO BE SURE YOU SCRUPULOUSLY FOLLOWED THE CONVENTION
 FOR AXIS ORIENTATION IN $DATA (ESP. PERPENDICULAR C2 AXES)
 AND THEN RESUBMIT THIS JOB.
 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 10:38:23 CST 28-JUN-1995
... also last lines skipped ...

I got the same message (even the numbers) with a 6-N31 basis set.

Any suggestions? What went wrong? Are there any workarounds or bugfixes?
(My version is dated 17 NOV 94)

Thany you in advance!

Thomas Huber
Institut fuer Physikalische Biochemie
der Universitaet Muenchen
Schillerstrasse 44
80336 Muenchen
Germany
email: [email-masked]

PS: I've tested the version on smaller molecules&std. tests with success.