[CP2K-user] Problems with basic thermochemistry in CP2K

[Stephen Vicchio]

CP2K Community, 

I've been using CP2K for a few months now, and I wanted to compute the ZPE 
for both gas-phase H2 and H2O for a calculation I am performing. However, 
I'm having issues related to, I believe, how I am performing the 
calculations. I keep receiving the following error message in my PBS 
standard out: 

forrtl: severe (41): insufficient virtual memory

The calculation appears to run, but then crashes because of a memory 
problem. I noticed that the thermochemistry calculation generates 20 -thermochemisty-r-XX.inp 
files (and therefore 20 -thermochemisty-r-XX.out files). These .out files 
are populated, but the calculation is cut short. I am using 1 single node 
with 20 cores and 125 GB of memory (which are sufficient for my other 
calculations). Has anyone has these issues before? Does anyone have any 
recommendations on how to perform the thermochemistry for these simple 
molecules? 

I've attached both my input files and output files from the calculation. 
Any comments/suggestions/questions are much appreciated :) 

Stephen 

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