[CP2K-user] ASE CP2K interface

[Geng Sun]

Dear CP2K users,

 In the past several weeks, I frequently faced a problem when I use the 
CP2K -ASE interface. 

 The calculations frequently got stuck during the calculations. 

1) Firstly I switched on the debug=True option in the ASE-CP2K calculator 
and I found that the calculation always gets stuck at a line with *END 
after sending the positions to the subroutine cp2k_shell.popt  (I printed 
the information to the standard error, so they are not buffered)

2) Then, I modified the cp2k_shell.F to print a lot of "labels". Then I 
found that the code may get stuck at the line of "READ (*,*,iostat=iostat) 
pos" like below. I can always get "begin to read pos" in the standard 
error, but I can not reach "LABEL-1".

           WRITE(0,*) "begin to read pos"
           CALL m_flush(0)
           READ (*,*,iostat=iostat) pos
           WRITE(0,*) "LABEL-1"
           CALL m_flush(0)




I attached the modified cp2k_shell.F and the standard out/error generated 
by the slurm batch system with this post. You can see that the program get 
stuck at the second optimization step just after sending the positions.

I greatly appreciate your suggestions for fixing this confusing bugs.

Thanks in advance.

Geng


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