From: |
Cornelia Sieber <cbauer (- at -) mit.edu> |
Date: |
Tue, 20 Oct 1998 12:46:51 -0400 |
Subject: |
G94 problem: unconnected unit |
Dear All,
Trying to do a CAS(6,6)/p-ccVTZ calculation on a rather large
molecule (bigger than benzene, 352 basis fcts),
G94 dies shortly after going into the MCSCF
program. The error message I get is:
>> *** FORTRAN I/O ERROR 914: ACCESS OF UNCONNECTED UNIT
>> ATTEMPTED
>> FILE: , UNIT: 6
>> ( 0) 0xc1a0068c io_ded + 0x37c [/usr/lib/pa1.1/libcl.sl]
>> ( 1) 0xc1a19550 FTN_S_WSFE + 0x208 [/usr/lib/pa1.1/libcl.sl]
>> ( 2) 0x0006b598 fileio_ + 0x1a98 [/machine/appl/HP/g94/l510.exe]
>> ( 3) 0x0004b720 mrdpot_ + 0x50 [/machine/appl/HP/g94/l510.exe]
>> ( 4) 0x0003a848 srparm_ + 0x1848 [/machine/appl/HP/g94/l510.exe]
>> ( 5) 0x000107c4 rparm_ + 0xf4 [/machine/appl/HP/g94/l510.exe]
>> ( 6) 0x0000abc0 mcscf_ + 0x368 [/machine/appl/HP/g94/l510.exe]
>> ( 7) 0x0000a748 ml510_ + 0x70 [/machine/appl/HP/g94/l510.exe]
The point where it dies and the message is the same on all machines
I tried (HP, IBM), regardless whether scratch-directory and working
directory was on the same physical disk or not. The machines have
256 MB memory and I have about 3 GB of scratch space available.
vmstat says, there is enough memory left and there is still enough
scratch space available after the run died.
Does anybody have an idea, what happens here and how to get over
it?
Thanks, Cornelia
ps. Parts of the input file as well as the last lines of the output file
are appended.
***************************
Dr. Cornelia Sieber
Dept. Chem. Eng.
MIT, Cambridge, USA
email: cbauer at.at mit.edu
***************************
--- end of the output file ----------------------------------------
NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0
CI Matrix Elements calculated here
NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1
SECONDARY SPACE = 175
TERTIARY SPACE = 175
NO. OF ORBITALS = 6
NO. OF ELECTRONS = 6
NO. OF WEIGHTS = 19
REFERENCE STATE CONFIGURATIONS ARE: 0
NO. OF CORE ORBITALS = 0
OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED
Len28= 73805 LenMCI= 39229.
ENTER MCSCF PROGRAM
NO. OF ORBITALS =352 NO. OF CORE-ORBITALS = 25
NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS =321
USED ACCURACY IN CHECKING CONVEGERGENCE = .00001000
-----------------------------------------------------------
------ input file -----------------------------------------
%mem=18000000
%chk=/tmp4/conny/cas_qp.chk
#n rhf/cc-pVTZ
Ground state optimization
0 1
c1
c2 c1 r3
c3 c2 r1 c1 ac1
c4 c2 r1 c1 ac1 c3 180.
....
--link1--
%mem=20000000
%chk=./cas_qp.chk
#n cas(6,6)/cc-pVTZ
geom=allcheckpoint guess=read
-----------------------------------------------------------
Similar Messages
06/12/1996: g94
Raw Message Text
|