Dear all,
I experienced troubles with the dscf-module of Turbomole in conjunction with the "$incore <memsize>" option and corresponding memory allocations larger than 2047 MB due to an integer overflow in the number of two-electron integrals:
Incore
allocating 2048 MByte of main memory
for up to -268435456 two-electron integrals
For this reason, Turbomole-dscf does not allocate any memory for the two-electron integrals at all if memsize is larger than 2047 MB and just continuous the calculation in "direct mode". This results in a significant performance loss! To me personally, the use of single-precision integers in this case and in other modules (as reported previously in several other threads, e.g., $ricore) is pretty much deprecated and is not according to today's standards of either personal computers and computer clusters.
Sorry, if this is more or less a nagging-thread, but I'd really like to see dscf-incore working also for larger amounts of memory, because this really does not conform to the usual Turbomole standard concerning implementation and performance.
Best regards,
Frank Uhlig
