[CP2K:4613] ALMO

[Joe Greenstone]

> A run with RUN_TYPE ENERGY replaced by GEO_OPT and no other changes is 
going

This run has not stopped executing yet, but seems to be non-convergent. 
Except for RUN_TYPE (and coordinates, PERIODIC NONE, ABC), parameters are 
as for the tests/QS almo-d example. RUN_TYPE ENERGY works with this 
coordinate set and parameters. The coordinates are for a protein in water.



 ALMO SCF DIIS    20       -1945.7531928082   0.71705E+03   1.315411570    
41.04
     Hotelling iter   1 0.81111513   0.687E+00       0.726     2567.320
     Hotelling iter   2 0.43997581   0.513E+00       0.491     2253.150
     Hotelling iter   3 0.63416976   0.334E+00       0.523     2885.701
     Hotelling iter   4 0.72607564   0.193E+00       0.635     2666.259
     Hotelling iter   5 0.78718892   0.839E-01       0.700     2593.098
     Hotelling iter   6 0.81139828   0.185E-01       0.836     2228.444
     Hotelling iter   7 0.81531519   0.956E-03       0.804     2325.968
     Hotelling iter   8 0.81500844   0.257E-05       0.422     4434.096
     Hotelling iter   9 0.81540957   0.936E-09       0.423     4425.050
 ALMO SCF DIIS    21        4934.5388391039   0.68803E+04   1.706733680    
40.24
     Hotelling iter   1 0.81500844   0.707E+00       0.754     2486.571
     Hotelling iter   2 0.44611664   0.547E+00       0.327     3461.505
     Hotelling iter   3 0.63990355   0.393E+00       0.494     3087.211
     Hotelling iter   4 0.74117699   0.262E+00       0.540     3196.559
     Hotelling iter   5 0.80861396   0.133E+00       0.556     3350.698
     Hotelling iter   6 0.83556044   0.349E-01       0.536     3571.903
     Hotelling iter   7 0.84020882   0.245E-02       0.509     3785.165
     Hotelling iter   8 0.83954814   0.120E-04       0.485     3969.484
     Hotelling iter   9 0.84027961   0.124E-08       0.465     4140.257
     Hotelling iter  10 0.83954814   0.226E-08       0.461     4171.073
     Hotelling iter  11 0.84023242   0.479E-08       0.452     4261.193
     Hotelling iter  12 0.83961893   0.101E-07       0.446     4310.248
     Hotelling iter  13 0.84027961   0.215E-07       0.444     4332.032
     Hotelling iter  14 0.83973691   0.456E-07       0.731     2631.098
     Hotelling iter  15 0.84030321   0.966E-07       0.766     2513.473
     Hotelling iter  16 0.83983129   0.205E-06       0.707     2722.317
     Hotelling iter  17 0.84053917   0.434E-06       0.737     2612.905
     Hotelling iter  18 0.84025602   0.920E-06       0.691     2785.253
     Hotelling iter  19 0.84148300   0.195E-05       0.758     2543.481
     Hotelling iter  20 0.84108187   0.413E-05       0.745     2585.872
     Hotelling iter  21 0.84226166   0.876E-05       0.736     2621.122
     Hotelling iter  22 0.84221447   0.186E-04       0.768     2511.257
     Hotelling iter  23 0.84348865   0.394E-04       0.757     2551.553
     Hotelling iter  24 0.84417293   0.835E-04       0.744     2599.081
     Hotelling iter  25 0.84499878   0.177E-03       0.693     2792.013
     Hotelling iter  26 0.84573026   0.375E-03       0.837     2313.401
     Hotelling iter  27 0.84698084   0.795E-03       0.794     2442.805
     Hotelling iter  28 0.84825501   0.169E-02       0.884     2195.185
     Hotelling iter  29 0.84988313   0.357E-02       0.884     2200.364
     Hotelling iter  30 0.85096854   0.757E-02       0.839     2320.601
     Hotelling iter  31 0.85389442   0.161E-01       0.753     2592.656
     Hotelling iter  32 0.85748099   0.365E-01       0.796     2460.880
     Hotelling iter  33 0.86314400   0.835E-01       0.754     2613.091
     Hotelling iter  34 0.86932612   0.190E+00       0.785     2525.781
     Hotelling iter  35 0.87803299   0.418E+00       0.920     2174.886
     Hotelling iter  36 0.88766010   0.762E+00       0.787     2565.958
     Hotelling iter  37 0.89766475   0.209E+01       1.037     1966.090
     Hotelling iter  38 0.91510209   0.162E+02       0.915     2267.092
     Hotelling iter  39 0.95710272   0.937E+03       0.863     2500.036
     Hotelling iter  40 0.99589432   0.326E+07       0.827     2701.371
     Hotelling iter  41 1.00000000   0.394E+14       0.886     2532.875
     Hotelling iter  42 1.00000000   0.573E+28       0.830     2702.217
     Hotelling iter  43 1.00000000   0.120E+57       0.815     2751.107
     Hotelling iter  44 1.00000000   0.529+113       0.738     3041.064
     Hotelling iter  45 1.00000000   0.101+227       0.861     2604.779
     Hotelling iter  46 1.00000000   0.000E+00       1.043     2151.323
 ALMO SCF DIIS    22                    NaN           NaN   3.543142714    
66.26
 ALMO SCF DIIS    23                    NaN           NaN   0.000000000    
10.08
 ENERGY| Total FORCE_EVAL ( QS ) energy 
(a.u.):                              NaN

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =                  NaN
  Used time                  =             2684.283
 ---------------------------------------------------
 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 
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