You've hit a 2Gbyte limit on disk I/O. Possible solutions might include a) ensure the program is built with large file support, and that the kernel/run time support this. b) run instead on a 64-bit machine The latest version of Molpro prints a more informative diagnostic, and is not held up at the 16Gbyte disk limit for atomic-orbital integrals, but this isn't the issue with this problem, I believe. Peter
-- Prof. Peter J. Knowles Email [EMAIL PROTECTED] Phone +44-121-414-7472 Fax +44-121-414-7471 School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK WWW http://www.tc.bham.ac.uk/~peterk/ ----- Original Message ----- From: "Aleksey Kuznetsov" <[EMAIL PROTECTED]> To: <[EMAIL PROTECTED]> Sent: Monday, November 18, 2002 4:16 PM Subject: problem with single-point calculations > Dear Molpro users, > > I tried to perform single-point calculations for the Li3Al4- structure using > CCSD(T) method with 6-311+G(2df) basis set. The input was as follows: > > ***,Li3Al4-fork_CCSD > memory,40,m > gprint,basis,orbital > geomtyp=xyz > geometry={ > 7 > This is 1-point CCSD(t)/6-311+G(2df) calc > al,0.068231,-1.644851,1.285612 > al,0.068231,-1.644851,-1.285612 > li,0.068231,0.917708,-2.423929 > li,0.068231,0.917708,2.423929 > li,1.925753,0.081944,0.0 > al,-1.052665,0.427464,0.0 > al,0.440308,2.419770,0.0 > } > basis=6-311+G(2df) > rhf,56,1,0; > rccsd(t); > > > But the job stopped giving these lines in the output finally: > > ...Eigenvalues of metric > > 1 0.340E-04 0.730E-04 0.130E-03 0.175E-03 0.224E-03 0.326E-03 > 0.477E-03 0.498E-03 > 2 0.877E-04 0.166E-03 0.194E-03 0.213E-03 0.456E-03 0.707E-03 > 0.894E-03 0.165E-02 > > wrabsf: Error in writing to file T1100004883.TMP (unit 11), 8192 words at > word offset 268428288 > > ERROR EXIT > > > *************************************************************************** > ******************************************************* > wrabsf: Error in writing to file T1100004883.TMP (unit 11), 8192 words at > word offset 268428288 > > ERROR EXIT > > RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST > > EMERGENCY STOP > > > How could this problem be solved? I'll greatly appreciate any advice. > > I attached output file of this job to my message. > > Thank you very much in advance. > > Sincerely Yours, > Aleksey Kuznetsov. > > >
