[CP2K:1555] repeated output entries

[Teodoro Laino]

Alessio,

that's a typical case when you submit sopt with mpirun.
please, compile for popt.
teo

sersunzo wrote:
> Dear all,
>
> I’m a new user to CP2K. I’m trying to run some exercises repeating
> some cases proposed at a tutorial I attended in Lyon this May.
>
> When I run a MD simulation on a AMD-Opteron (2.2 GHz) cluster I
> noticed that the text in output files is repeated according to the
> number of processor I used.
>
> For instance, the .ener file with 1 processor is
>
> Step	Time[fs]	Kin.[a.u.]	…	               UsedTime[s]
> 0	0	0.012825602	…	0
> 1	0.5	0.012483648	…	15.3102
> 2	1	0.011524168	…	6.7489
>
> with 2 processors
>
> Step	Time[fs]	Kin.[a.u.]	…	               UsedTime[s]
> 0	0	0.012825602	…	0
> 1	0.5	0.012483669	…	26.1512
> 1	0.5	0.012483669	…	26.3826
> 2	1	0.011524142	…	6.7792
> 2	1	0.011524142	…	6.7637
> …etc.
>
> with four
>
> Step	Time[fs]	Kin.[a.u.]	…	               UsedTime[s]
> 0	0	0.012825602	…	0
> 1	0.5	0.012483669	…	52.7459
> 1	0.5	0.012483669	…	53.7512
> 1	0.5	0.012483669	…	57.6845
> 1	0.5	0.012483669	…	57.689
> 2	1	0.011524142	…	13.4656
> 2	1	0.011524142	…	14.3997
> 2	1	0.011524142	…	13.8007
> 2	1	0.011524142	…	14.1252
> 3	1.5	0.010195152	…	17.2202
> 3	1.5	0.010195152	…	17.6331
> 3	1.5	0.010195152	…	17.1964
> 3	1.5	0.010195152	…	17.4447
> 4	2	0.008830685	…	13.4772
> 4	2	0.008830685	…	14.5027
> 4	2	0.008830685	…	14.0316
> 4	2	0.008830685	…	13.9997
> …etc.
>
> It looks like each processor is working by its own and the calculation
> time increases with the number of processors. I supposed there is a
> compilation issue (arch=Linux-x86-64-intel). I just wondering if
> somebody else had this problem before.
>
> Thank in advance
> Alessio
>
> >
>