Restart on different machines: Reducing nspin is not possible

[Axel]

On Tuesday, September 27, 2011 12:44:29 PM UTC-4, nadler wrote:
>
> Good evening,
>
> I just wanted to restart a cp2k calculation on a Power7 machine using the 
> *wfn file from a calculation which I performed on a cluster with Intel Xeon 
> X5670 cpus. Now, the calculation aborts with the following message:
>


please note that fortran unformatted/binary files are generally not 
portable across platforms. the xeon is a little endian architecture
and the power 7 is big endian. the result is that numbers won't
make sense if you go from one to the other. for example a 1 will
turn into an insanely large number. also different compilers have
different ways to encode those binary files, e.g. using 32-bit or
64-bit record length indicators. 

that all being said, some compilers have options that you can 
tell how to read specific files that allow on-the-fly endian conversion
and occasionally also record length markers.

you'll have study the compiler documentation very carefully
on the power7 machine. perhaps you get lucky.

axel.



>
> *******************************************************************************
>  ***                     STARTING GEOMETRY OPTIMIZATION                     
>  ***
>  ***                                   BFGS                                 
>  ***
>
>  *******************************************************************************
>
>  Number of electrons:                                                       
>  560
>  Number of occupied orbitals:                                               
>  280
>  Number of molecular orbitals:                                             
>   280
>
>  Number of orbital functions:                                               
> 1092
>  Number of independent orbital functions:                                   
> 1092
>
>  Extrapolation method: initial_guess
>  READ RESTART : WARNING : nspin is not equal 
>
>
>  ***************************************************************************
>  *** 16:30:58 ERRORL2 in qs_mo_types:read_mos_restart_low processor 0   
>  ***
>  *** err=-300 Reducing nspin is not possible.                           
>  ***
>  *** /gpfs/apps/CP2K/SRC/cp2k/makefiles/../src/qs_mo_types.F line   1599 
> ***
>
>  ***************************************************************************
>
>
>  ===== Routine Calling Stack ===== 
>
>            10 read_mo_set_from_restart
>             9 calculate_first_density_matrix
>             8 scf_env_initial_rho_setup
>             7 init_scf_run
>             6 qs_energies_scf
>             5 qs_forces
>             4 cp_eval_at
>             3 geoopt_bfgs
>             2 cp_geo_opt
>             1 CP2K
>  CP2K| Reducing nspin is not possible. 
> /gpfs/apps/CP2K/SRC/cp2k/makefiles/../src/qs_mo_types.F line   1599
>  CP2K| Abnormal program termination, stopped by process number 0
>
> Of course, the input file is the same on both machines. A co-worker 
> mentioned that it might be that the wfn file cannot be read since it is a 
> binary file and, therefore, the format could be read differently on 
> different architectures. 
>
> How can I use a *wfn on all architectures? Is there a way to convert it, 
> somehow?
>
> Thank you very much!
>
> Cheers,
> Roger
>
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