[molpro-user] error in CASPT2 calculation
Chen Hui
chenh at yfaat.ch.huji.ac.il
Sun Dec 2 12:36:52 GMT 2007
Accidently, I found a message from Prof. Werner in 2004:
There is one unresolved problem with the atlas blas/lapack (i4 version):
the dsyev diagonalization routine crashes on opteron (only for large
matrices). This problem can be avoided by adding "olddiag2" to the
FTCFLAGS in CONFIG: FTCFLAGS="blas1 blas2 blas3 lapack olddiag2" After
doing this, delete src/util.o and remake the program.
I use opteron system with i8 and 64bit compilation of molpro2006. So is
the above message related to my problem?
Chen Hui wrote:
> Hi, Molpro-Users,
> I encountered an error when I was using molpro2006 to do CASPT2
> calculation. The output is:
>
> ******
> ...
> Reference wavefunction optimized for reference space (refopt=1)
>
> State Reference Energy
> 1 -2843.65168572
> ** ACML error: on entry to DSYEV parameter number 8 had an illegal
> value
> ******
>
>
> This error message appeared after I increased the memory assignment,
> before the output is:
>
>
>
> ******
> ...
> Reference wavefunction optimized for reference space (refopt=1)
>
> State Reference Energy
> 1 -2843.66569756
>
> Number of blocks in overlap matrix: 2 Smallest eigenvalue:
> 0.10D-01
> Number of N-2 electron functions: 10201
> Number of N-1 electron functions: 339768
>
> Number of internal configurations: 169884
> Number of singly external configurations: 101930400
> Number of doubly external configurations: 459060150
> Total number of contracted configurations: 561160434
> Total number of uncontracted configurations:27472536234
>
> Weight factors for SA-density in H0: 1.000000
>
> Using g3 option
>
> FIMAX= 0.10D+00 FXMAX= 0.53D-03 DIAG= F F NOREF=1 NOINT=0
> IHPPD=2
>
> Nuclear energy: 4853.30173939
> Core energy: -4951.98885294
> Zeroth-order valence energy: -141.24447341
> Zeroth-order total energy: -239.93158695
> First-order energy: -2603.73411061
>
>
> Using contracted singles
>
> Number of contracted N-1 electron functions: 120595
> Number of contracted internal configurations: 144
>
>
> Diagonal Coupling coefficients finished.
> Storage:56512028 words, CPU-Time: 1492.84 seconds.
> Energy denominators for pairs finished in 0 passes. Storage:
> 7579466 words, CPU-time: 0.02 seconds.
>
> A level shift of 1.00 is applied.
>
> ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY
> CHANGE DEN1 VAR(S) VAR(P) TIME
> 1 1 1 1.06194494 -0.06194494 -2843.72764250
> -0.06194494 -3.10762919 0.62D-01 0.73D+00 26953.35
> insufficient memory available - require 1381725450 have
> 612843167
> the request was for real words
>
> ERROR EXIT
> CURRENT STACK: CIPRO MAIN
> ******
>
>
> Is this problem due to the ACML library used? Could I use the molpro's
> own optimised lib to solve this?
>
>
>
--
Dr. Chen Hui
Department of Organic Chemistry
Hebrew University of Jerusalem
The Hebrew University, Givat Ram Campus
Jerusalem, 91904,Israel
Email: chenh at yfaat.ch.huji.ac.il
phone: 02 6585069
fax: 02 6584033
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