[CP2K-user] [CP2K:11009] ASE CP2K interface

[Geng Sun]

Hello Ole,

Thank you very much for your reply:
I changed the code as you suggested (below), but the problem is still 
present in the test.

Best

Geng
    def send(self, line):
        """Send a line to the cp2k_shell"""
        assert self._child.poll() is None  # child process still alive?
        if self._debug:
            #print('Sending: ' + line)
            sys.stderr.write("Sending: {}\n".format(line))
            sys.stderr.flush()

        if self.version < 2.1 and len(line) >= 80:
            raise Exception('Buffer overflow, upgrade CP2K to r16779 or 
later')
        assert(len(line) < 800)  # new input buffer size
        self.isready = False
        self._child.stdin.write(line + '\n')
        self._child.stdin.flush()




在 2018年12月4日星期二 UTC-8上午11:05:43，Ole Schütt写道：
>
> Hi Geng, 
>
> this sounds indeed like a buffering issue. Could you once try to add a 
> flush() on the python side. 
>
> Basically add the following line after cp2k.py:498. 
>
>          self._child.stdin.write(line + '\n') 
> +       self._child.stdin.flush() 
>
> This is probably quite inefficient. So, if it works I'll add some logic 
> to flush only when recv() follows a send(). 
>
>
> -Ole 
>
>
> On 2018-12-04 18:08, Geng Sun wrote: 
> > 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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