[molpro-user] About very large memory usage in molpro2006

[Chen Hui]

Hi, molpro users,
I want to know if there is an upper limit on the amount of memory that 
can be used by molpro.
I ran a molpro CASPT2 job with 16GB memory and the output file is like:

******
...
  ITER. STATE  ROOT      NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY 
CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.06316402    -0.06316402 -2843.71484973    
-0.06316402    -3.10737008  0.63D-01  0.73D+00 32794.57
 insufficient memory available - require             1381725450  have
             596719322
 the request was for real words

 ERROR EXIT
 CURRENT STACK:      CIPRO  MAIN

******


So I increased the memory to about 22 GB, but this time another error 
appears:


******
...
 State     Reference Energy
   2       -2843.64123985
 ** ACML error: on entry to DSYEV  parameter number  8 had an illegal value

******
 
I noticed that this time error appears even before the first iteration 
of CASPT2. I change the library from ACML to the molpro's own lib, but 
the error still exsit like:


******
...
 State     Reference Energy
   2       -2843.64123984
 ** On entry to DSYEV  parameter number  8 had an illegal value

******

I added "olddiag2" to the FTCFLAGS in CONFIG: FTCFLAGS="blas1 blas2 
blas3 lapack olddiag2" After doing this, I deleted src/util.o and remade 
the program. But the error still exsits.

Another user of molpro communicated with me and he also encountered the 
same problem as mine when he used 28 GB memory for molpro. After he 
reduced the amount of requested memory to 9GB, then the calculation went 
on well.
His opinion is that Molpro can't handle the 28GB memory. So I want to 
know is that true that molpro can not handle memory of more than 20GB or 
is the error appeared in my calculation just from a bug of molpro?

Chen

-- 
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