[CPMD-list] Run error (Fortran error message number is 59)

[Axel Kohlmeyer]

On Fri, 2 Jun 2006, haider abbas wrote:

dear haider,

HA> Dear cpmd users,
HA> 
HA> The input file given below shows the following error
HA> on the terminal (with three version cpmd-3.7.2, 3.9.2,
HA> 3.11.1).
HA> 
HA> haider at condor:~/haider/cptest> cpmd.x
HA> 1-triade-wfnopt.inp>out-1&
HA> [1] 5608
HA> haider at condor:~/haider/cptest> forrtl: info: Fortran
HA> error message number is 59.forrtl: warning: Could not
HA> open message catalog: ifcore_msg.cat.

note that this message is totally useless. please fix
your intel compiler installation.

HA> forrtl: info: Check environment variable NLSPATH and
HA> protection of /usr/lib/ifcore_msg.cat.

so what is the content of out-1 in this case then?
this should give us a hint of what cpmd is not able
to read in your input.

please also state the compiler and platform you are
running on. 

[...]

HA> run when i define the pp file like this 
HA> 
HA> &ATOMS
HA> *O_VDB_BLYP.psp FORMATTED 
HA>    LMAX=P
HA>      1
HA>   -0.79953  -1.20587  -0.95332
HA>                                                       
HA>                   
HA> *H_VDB_BLYP.psp 
HA>    LMAX=S
HA>       2                                               
HA>                   
HA>     1.59988   0.51660  -0.41977 
HA>    -0.80035   0.68927   1.37309 
HA> &END
HA> It shows the exactly same above error.

well, in this case an error is to be expected,
since you are omitting the FORMATTED keyword on
a formatted vanderbilt format pseudopotential
file. without that keyword CPMD expects a CPMD
style pseudopotential file, which this is not.


HA> But i did not make any change in the first above file,
HA> and it was used earlier and now in its original form
HA> as it was downloded. This is very strange to me that

i suspect your copy has additional carriage return characters
in it. this usually happens when you transfer text files 
between windows and unix machines inconsistently (e.g. to 
windows in text mode and then to unix in binary mode).

HA> the same file after some time giving this error.
HA> I could not fix this error. 

there is a tool dos2unix (and unix2dos) that is available
on many linux machines, that can fix the aforementioned 
problem for text files.

regards,
    axel.

HA> I sought you help
HA> yours sincerely
HA> Haider Abbas
HA> 
HA> 
HA> Send instant messages to your online friends http://in.messenger.yahoo.com <br><br> Stay connected with your friends even when away from PC.  Link: http://in.mobile.yahoo.com/new/messenger/  
HA> _______________________________________________
HA> CPMD-list mailing list
HA> CPMD-list at cpmd.org
HA> http://cpmd.org/mailman/listinfo/cpmd-list
HA> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.