Posted by Ignacio on April 30, 2008 at 19:29:43:
In Reply to: Re: How much memory? posted by Valera on April 25, 2008 at 11:25:53:
Thanks. The thing, however, is knowing the amount of memory that a calculation would need to run smoothly.
Say I have 16GB of physical memory and, following your advice, I set MOLCASMEM to 12GB. Now, a given calculation, with basis set A runs fine, the CPU usage is often near 100%. But with basis set B, the calculation time is much, much higher, the CPU usage is more often around 5-10%, so I assume most of the time is actually spent in disk I/O due to insufficient memory. What I would like is a way to estimate, in advance, that the 12GB are not "enough" for the calculation with basis set B.