Dear All
I am still a newbie to TM facing a problem trying to run the calculations for a large molecular complex. I managed to run dscf, but ridft constantly crushes without any warning when reading initial guess orbitals. I tried both, normal ridft and ridft_huge. Both failed to run. I even tried to use MOs from dscf run, nothing helps. The number of atoms of the complex is under 700 atoms. When I decrease the size of the complex the calculations run OK. $Ricore apparently does not accept more than 2000 mb memory, is it 32 bit application? I am attaching control and slave1.output of the crushed job. I can not figure out what is wrong. I use 64bt TM.6.4 on a CENTOS 6.4 x64 box. Thank you in advance. Any suggestions will be greatly appreciated.
Sincerely
Serguei Fomine
National University of Mexico
Institute for material researches