I think the problem is in se BlockSize.
Default value is 8 which is too much for water molecule.
In my case it ends with SIGSEGV error.
Try to decrease it to 2-4.
And use 8 for bigger systems.
Hi,
I am attempting to run siesta in parallel but every time I run the
program, it hangs right after displaying the input file and when I
check top, it reports that siesta is using no processor time.
Siesta compiled with no warnings or errors and runs fine in serial.
Likewise, I receive
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