Restart on different machines: Reducing nspin is not possible

nadler rod... at gmx.ch
Tue Sep 27 18:44:29 CEST 2011


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:

*******************************************************************************
 ***                     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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