Negative memory for CASPT2


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Posted by Ignacio Fernández Galván on May 14, 2004 at 15:33:19:

After obtaining a 12,12 CASSCF wavefunction, I try to
perform a simple CASPT2 calculation. The program stops
with this message (with MOLCASMEM=800):

Single-state initialization phase begins for state 1
OrdInt status: non-squared

NOT ENOUGH CORE SPACE FOR SORTING IN TRA2
TOTAL SORTING SPACE IS 104369707
STEP1: AVAILABLE IS -54796779 NEEDED IS 39340
STEP2: " -54796779 " 39340
STEP3: " 213963265 " 608256
STEP4: " 159166486 " 73920

(note the negative memory stated)

If I raise MOLCASMEM to 1024, the "available" number
becomes more negative. Raising it to 2048 results in
"MA failed to allocate a memory block". Lowering it
below 720 results in not enough memory for PRPCTL.

This same error has been found with Molcas 5.2, 5.4 and
6.0, compiled with portland (under redhat 7.2) and
intel (under mandrake 10.0) compilers, in a pentium 4
and an athlon xp machine...

Is this maybe a limitation of 32-bit architecture? An
"incompatibility" with linux kernel? A bug in the
program? A problem with the input?

Thanks in advance


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