[CP2K:4613] ALMO

[Joe Greenstone]

> It will not work if boundaries between fragments cross covalent bonds.

Can one leave the protein as a single fragment so that the scaling benefit 
of ALMO is had for the solvent? When I do this, I get error messages 
advising increase of almo_max_av_neighbors but I don't see a parameter with 
this name in the current manual.



 -------------------------------- ALMO SETTINGS 
--------------------------------
 eps_filter:                                                           
0.100E-08
 blocked_eps_iter:                                                     
0.500E-03
 blocked_max_iter:                                                           
100
 blocked_n_diis:                                                               
7
 delocalization:                                                             
X_R
 algorithm:                                              Blocked 
diagonalization
 delocalize_r_cutoff_factor:                                             
1.60000
 -------------------------------------------------------------------------------

     Lanczos converged:  F threshold:   0.100E-03
     Est. extremal eigenvalues:    0.908E+01   0.491E-02
     Est. condition number :    0.185E+04
     NS sqrt iter    1 0.04928491   0.246E+01       2.725     8956.637
     NS sqrt iter    2 0.04928491   0.117E+01       2.755     8862.305
     NS sqrt iter    3 0.04928491   0.621E+00       3.223     7574.836
     NS sqrt iter    4 0.04928491   0.360E+00       2.702     9034.791
     NS sqrt iter    5 0.04928491   0.178E+00       3.004     8124.991
     NS sqrt iter    6 0.04928491   0.935E-01       2.710     9008.010
     NS sqrt iter    7 0.04928491   0.561E-01       2.722     8968.812
     NS sqrt iter    8 0.04928491   0.234E-01       3.010     8109.299
     NS sqrt iter    9 0.04928491   0.313E-02       2.694     9058.231
     NS sqrt iter   10 0.04928491   0.100E-04       2.681     9102.792
     Final NS sqrt iter   10 0.04928491   0.516E-12

 ****************************************************************************
 *** 12:29:46 ERRORL2 in almo_scf_special:almo_level2_spec1_0 :: increase 
***
 *** almo_max_av_neighbors                                                
***
 ****************************************************************************

 *****************************************************************************
 *** 12:29:46 ERRORL2 in almo_scf_special:almo_level2_spec1_0 processor 0  
***
 *** :: err=-300 condition FAILED at line 814                              
***
 *****************************************************************************

 ===== Routine Calling Stack ===== 
            5 almo_level2_spec1_0
            4 almo_level1_exp1_0
            3 almo_entry_scf
            2 qs_energies_scf
            1 CP2K
 CP2K| condition FAILED at line 814
 CP2K| Abnormal program termination, stopped by process number 0

  
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