[CPMD-list] Qestions on MD simulation!

[Axel Kohlmeyer]

On Tue, 01 Apr 2003 22:05:00 +0800  "Du Aijun" wrote:

> Dear all,
> 
> In the process of MD simulation of NH3 molecule, I met the follwing wrong 
> messages: 
> 
> PGFIO-F-201/OPEN/unit=4/illegal value for specifier.
>  File name = ./TRAJECTORY
>  In source file ./fileopen.f, at line number 20
> p1_19095: (10.086610) net_recv failed for fd = 3
> p1_19095:  p4_error: net_recv read, errno = : 104
> bm_list_13860:  p4_error: lookup_slave_index_by_pid: %d not found: 13859
> 
> It seems okay when running the first MD step and the problem happens on 
> writing the TRAJECTORY, MOVIE and ENERGIES files again! Could anyone please 
> tell me how to solve it?

yep. add -D__pgf90 to CPPFLAGS and recompile (make clean; make).


cheers,
	axel kohlmeyer.
	

> 
> Many thanks in advance!
> 
> With regards,
> Aijun Du 
> 
> 
> 
> 
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--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
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If you make something idiot-proof, the universe creates a better idiot.