Hi All (but most likely Dan Roe in particular),
I've noticed cpptraj running into what looks like an out of memory problem,
but I'm doubtful that's the real problem. I'm reading in a large file of
numbers and using cpptraj to do autocorr analysis (for example below):
readdata numbers.dat name d1
autocorr d1 out autocorr.dat noheader prec 15.10
Cpptraj gives the following error for datasets with 135000000 values but
not for data sets with 130000000 values:
ANALYSIS: Performing 1 analyses:
0: [autocorr d1 out autocorr.dat noheader prec 15.10]
Calculating AutoCorrelation for set d1:1
terminate called after throwing an instance of 'std::bad_alloc'
what(): std::bad_alloc
Abort (core dumped)
I discovered the problem on a machine with 120 GB of memory, but it still
occurs on a machine with 512 GB too, so I don't think it's a memory issue.
Is there a hardcoded limit to something in readdata or autocorr?
Thanks for your help!
--Niel
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Oct 23 2016 - 12:30:03 PDT
