Subject: G94 problem: unconnected unit

From: Cornelia Sieber <[email-masked]>
Date: Tue, 20 Oct 1998 12:46:51 -0400

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: [email-masked]

***************************

--- 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

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