escf & em64t binaries -- 2Gb file size limit?

[sterzel]

Hello,

Does anyone know if escf em64t binaries have problems with files larger than 2GB? I need to calculate 200 excited states for 78 atom molecule however, during 4'th iteration program stops with error "29443 Segmentation fault". I have observed that vfile and wfile files have the same size -- 2252251520 bytes which would suggest that.

I appreciate any ideas how to solve this problem.

Mariusz Sterzel

[uwe]

Hi,

the size of vfile and wfile do not change during the CPHF iterations, and all Turbomole binaries (on all systems) have a 64bit file handling, so there should be no 2GB file size limit.

It seems to be a problem with the EM64T version of the Intel compilers. We have tracked down the problem to a simple routine, but unfortunately even the non-optimized version of this routine causes the same Segmentation Fault.

Please use the AMD64 binaries (x86_64-unknown-linux-gnu) which have been compiled with different compilers for larger escf/egrad calculations. Those binaries should run without problems also on 64bit Intel EM64T CPUs.

PLEASE: if you do find a smaller input with the same error, send it to turbomole_a_cosmologic.de - this would greatly speed up the process of finding a workaround for the EM64T binaries...

Yours,

Uwe