Dear researchers
I want to run a Gaussian MP2 job. I have defined 6 cores for calculations but after houres it declined to 2 cores with the following warning:
Disk-based method using O(N**2) memory for117 occupieds at a time.
Estimated scratch disk usage=208229112254 words.
Actual scratch disk usage=208216520638 words.
GetIJB would need an additional 71332693 words of memory to use all 6 processors.
JobTyp=1 Pass 1: I= 45 to 161 NPSUse= 2 ParTrn=F ParDer=T DoDerP=T.
what shuold I do to fix the problem?
Thank you, in advance, for your kind response.
To add to the above answers, Gaussian attempts to select the most efficient algorithm (in-core, fully direct and semi-direct) based on the memory and disk constraints available. Specifying the amount of available memory and disk is the most important way of optimizing performance for MP2 calculations. You can adjust these with the %mem line in your input and the 'maxdisk' keyword in your route line, based on your machine's spec.
Hi Mohammad, you probably need to specify that additional memory in your Gaussian input-file (on the top of it).
To add to the above answers, Gaussian attempts to select the most efficient algorithm (in-core, fully direct and semi-direct) based on the memory and disk constraints available. Specifying the amount of available memory and disk is the most important way of optimizing performance for MP2 calculations. You can adjust these with the %mem line in your input and the 'maxdisk' keyword in your route line, based on your machine's spec.
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