From chemistry-request \\at// www.ccl.net Tue Oct 20 12:38:16 1998 Received: from asterix.mit.edu (ASTERIX.MIT.EDU [18.63.0.201]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA23143 Tue, 20 Oct 1998 12:38:16 -0400 (EDT) Received: from mit.edu (localhost) by asterix.mit.edu with ESMTP (1.39.111.2/16.2) id AA161222012; Tue, 20 Oct 1998 12:46:52 -0400 Sender: conny[ AT ]mit.edu Message-Id: <362CBE7B.BB613E8E "-at-" mit.edu> Date: Tue, 20 Oct 1998 12:46:51 -0400 From: Cornelia Sieber X-Mailer: Mozilla 4.06 [en] (X11; I; HP-UX B.10.10 9000/777) Mime-Version: 1.0 To: chemistry "-at-" www.ccl.net Subject: G94 problem: unconnected unit Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit 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()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 -----------------------------------------------------------