11
$\begingroup$

Below is just the end of the output file, and the top of the input file. This is for the molecule FDICTF. The calculation did not run out of time. I ran a batch of 15 molecules, all with same calculation parameters, but it only worked on about half of them. FDICTF is just an example, I have a few more molecules with the same type of output files. What could be the reason for it working on some and not others? It is missing all of the spectra data that should be at the end of the file. (I am new to using DFT, sorry if this doesn't make complete sense. I just can't figure out what went wrong since it worked for some but not others.)

B( 53-C , 54-C ) :   1.5172 B( 53-C , 68-O ) :   0.1105 B( 53-C ,110-H ) :   0.9562 
B( 54-C , 55-C ) :   1.1493 B( 54-C , 67-C ) :   0.9971 B( 54-C , 68-O ) :  -0.1453 
B( 55-C , 56-C ) :   1.4318 B( 55-C , 61-C ) :   1.0453 B( 56-C , 57-C ) :   1.0448 
B( 56-C , 59-C ) :   1.0416 B( 57-C , 58-N ) :   3.0058 B( 59-C , 60-N ) :   2.9698 
B( 61-C , 62-C ) :   1.3770 B( 61-C , 66-C ) :   1.3228 B( 62-C , 63-C ) :   1.4188 
B( 62-C ,111-H ) :   0.9452 B( 63-C , 64-C ) :   1.3873 B( 63-C ,112-H ) :   0.9669 
B( 64-C , 65-C ) :   1.3779 B( 64-C ,113-H ) :   0.9722 B( 65-C , 66-C ) :   1.3850 
B( 65-C ,114-H ) :   0.9805 B( 66-C , 67-C ) :   0.9656 B( 66-C , 68-O ) :  -0.1478 
B( 67-C , 68-O ) :   2.1912 

-------
TIMINGS
-------

Total SCF time: 0 days 4 hours 36 min 24 sec 

Total time                  ....   16584.016 sec
Sum of individual times     ....   16561.618 sec  ( 99.9%)

Fock matrix formation       ....   16251.256 sec  ( 98.0%)
  Split-RI-J                ....    1508.011 sec  (  9.3% of F)
  Chain of spheres X        ....   14201.435 sec  ( 87.4% of F)
  COS-X 1 center corr.      ....       0.000 sec  (  0.0% of F)
  XC integration            ....     535.544 sec  (  3.3% of F)
    Basis function eval.    ....     129.950 sec  ( 24.3% of XC)
    Density eval.           ....     199.951 sec  ( 37.3% of XC)
    XC-Functional eval.     ....       8.636 sec  (  1.6% of XC)
    XC-Potential eval.      ....     185.009 sec  ( 34.5% of XC)
Diagonalization             ....      28.788 sec  (  0.2%)
Density matrix formation    ....      10.079 sec  (  0.1%)
Population analysis         ....       2.300 sec  (  0.0%)
Initial guess               ....      60.384 sec  (  0.4%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       8.437 sec  (  0.1%)
SOSCF solution              ....      28.080 sec  (  0.2%)
Grid generation             ....     172.294 sec  (  1.0%)
------------------------------------------------------------------------------
                        ORCA TD-DFT/TDA CALCULATION
------------------------------------------------------------------------------

Input orbitals are from        ... FDICTF.gbw
CI-vector output               ... FDICTF.cis
Tamm-Dancoff approximation     ... operative
CIS-Integral strategy          ... AO-integrals
Integral handling              ... AO integral Direct
Max. core memory used          ... 1000 MB
Reference state                ... RHF
Generation of triplets         ... off
Follow IRoot                   ... off
Number of operators            ... 1
Orbital ranges used for CIS calculation:
 Operator 0:  Orbitals  77...243  to 244...2426
XAS localization array:
 Operator 0:  Orbitals  -1... -1
-------------------
XC-INTEGRATION GRID
-------------------

General Integration Accuracy     IntAcc      ...  3.670
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-50
Angular grid pruning method      GridPruning ... 3 (G Style)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ...    1.0000e-11
Integration weight cutoff        WCut        ...    1.0000e-14
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...  69146 (   0.1 sec)
# of grid points (after weights+screening)   ...  60425 (   3.5 sec)
nearest neighbour list constructed           ...    0.0 sec
Grid point re-assignment to atoms done       ...    0.0 sec
Grid point division into batches done        ...    0.0 sec
Reduced shell lists constructed in    2.7 sec

Total number of grid points                  ...    60425
Total number of batches                      ...      997
Average number of points per batch           ...       60
Average number of grid points per atom       ...      525
Average number of shells per batch           ...   219.07 (23.13%)
Average number of basis functions per batch  ...   534.24 (22.01%)
Average number of large shells per batch     ...   129.47 (59.10%)
Average number of large basis fcns per batch ...   323.68 (60.59%)
Maximum spatial batch extension              ...  23.82, 23.85, 27.74 au
Average spatial batch extension              ...   4.01,  3.99,  4.20 au

---------------------
COSX-INTEGRATION GRID
---------------------

General Integration Accuracy     IntAcc      ...  2.670
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-50
Angular grid pruning method      GridPruning ... 3 (G Style)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ...    1.0000e-11
Integration weight cutoff        WCut        ...    1.0000e-14
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...  39130 (   0.0 sec)
# of grid points (after weights+screening)   ...  34531 (   2.0 sec)
nearest neighbour list constructed           ...    0.0 sec
Grid point re-assignment to atoms done       ...    0.0 sec
Grid point division into batches done        ...    0.0 sec
Reduced shell lists constructed in    1.7 sec

Total number of grid points                  ...    34531
Total number of batches                      ...      602
Average number of points per batch           ...       57
Average number of grid points per atom       ...      300
Average number of shells per batch           ...   227.19 (23.99%)
Average number of basis functions per batch  ...   555.00 (22.87%)
Average number of large shells per batch     ...   135.98 (59.85%)
Average number of large basis fcns per batch ...   340.55 (61.36%)
Maximum spatial batch extension              ...  19.59, 17.35, 18.43 au
Average spatial batch extension              ...   4.64,  4.62,  4.85 au


---------------
TD-DFT XC SETUP
---------------

DFT calculation                         ... on
Name of the grid file                   ... FDICTF.grid_cis.tmp
Exchange functional (TD-DFT)            ... B88
   X-Alpha parameter    XAlpha (TD-DFT) ...  0.666667
   Becke's b parameter  XBeta (TD-DFT)  ...  0.004200
Correlation functional (TD-DFT)         ... LYP
 LDA part of GGA corr.  LDAOpt (TD-DFT) ... VWN-5
Hybrid DFT                              ... on
   Exchange mixing (TD-DFT)             ...  0.200
   GGA exch. scaling (TD-DFT)           ...  0.720
   GGA corr. scaling (TD-DFT)           ...  0.810

Building densities             ... done
Calculating rho(r) on the grid ... done
Building xc-kernel on the grid ... done
                    *** TD-DFT CALCULATION INITIALIZED ***


------------------------
DAVIDSON-DIAGONALIZATION
------------------------

Dimension of the eigenvalue problem            ... 364561
Number of roots to be determined               ...     50
Maximum size of the expansion space            ...    250
Maximum number of iterations                   ...    100
Convergence tolerance for the residual         ...    2.500e-07
Convergence tolerance for the energies         ...    2.500e-07
Orthogonality tolerance                        ...    1.000e-14
Level Shift                                    ...    0.000e+00
Constructing the preconditioner                ... o.k.
Building the initial guess                     ... o.k.
Number of trial vectors determined             ...    250


                       ****Iteration    0****

   Memory handling for direct AO based CIS:
   Memory per vector needed      ...   233 MB
   Memory needed                 ... 35056 MB
   Memory available              ...  1000 MB
   Number of vectors per batch   ...     4
   Number of batches             ...    38
   Time for densities:     7.164
   Time for RI-J (Direct):   243.313
   Time for K (COSX):  1566.586
   Time for XC-Integration:    32.703
   Time for Sigma-Completion:   252.782
   Time for densities:     7.118
   Time for RI-J (Direct):   240.438
   Time for K (COSX):  1580.230
   Time for XC-Integration:    32.681
   Time for Sigma-Completion:   253.632
   Time for densities:     7.136
   Time for RI-J (Direct):   244.329
   Time for K (COSX):  1603.495
   Time for XC-Integration:    33.324
   Time for Sigma-Completion:   253.471
   Time for densities:     7.130
   Time for RI-J (Direct):   244.473
   Time for K (COSX):  1601.764
   Time for XC-Integration:    33.165
   Time for Sigma-Completion:   253.394
   Time for densities:     7.127
   Time for RI-J (Direct):   243.253
   Time for K (COSX):  1597.751
   Time for XC-Integration:    33.072
   Time for Sigma-Completion:   253.515
   Time for densities:     7.156
   Time for RI-J (Direct):   243.971
   Time for K (COSX):  1590.556
   Time for XC-Integration:    32.612
   Time for Sigma-Completion:   253.133
   Time for densities:     7.137
   Time for RI-J (Direct):   242.502
   Time for K (COSX):  1588.696
   Time for XC-Integration:    32.741
   Time for Sigma-Completion:   253.630
   Time for densities:     7.144
   Time for RI-J (Direct):   242.696
   Time for K (COSX):  1595.863
   Time for XC-Integration:    32.328
   Time for Sigma-Completion:   253.632
   Time for densities:     7.153
   Time for RI-J (Direct):   247.977
   Time for K (COSX):  1608.125
   Time for XC-Integration:    33.885
   Time for Sigma-Completion:   253.473
   Time for densities:     7.150
   Time for RI-J (Direct):   241.209
   Time for K (COSX):  1592.880
   Time for XC-Integration:    32.274
   Time for Sigma-Completion:   253.328
   Time for densities:     7.113
   Time for RI-J (Direct):   239.899
   Time for K (COSX):  1571.082
   Time for XC-Integration:    32.255
   Time for Sigma-Completion:   252.393
   Time for densities:     7.103
   Time for RI-J (Direct):   243.055
   Time for K (COSX):  1583.049
   Time for XC-Integration:    32.733
   Time for Sigma-Completion:   252.484
   Time for densities:     7.126
   Time for RI-J (Direct):   240.579
   Time for K (COSX):  1562.547
   Time for XC-Integration:    31.900
   Time for Sigma-Completion:   252.464
   Time for densities:     7.130
   Time for RI-J (Direct):   241.194
   Time for K (COSX):  1567.233
   Time for XC-Integration:    32.327
   Time for Sigma-Completion:   252.550
   Time for densities:     7.153
   Time for RI-J (Direct):   247.862
   Time for K (COSX):  1585.512
   Time for XC-Integration:    32.939
   Time for Sigma-Completion:   252.636
   Time for densities:     7.156
   Time for RI-J (Direct):   249.366
   Time for K (COSX):  1591.706
   Time for XC-Integration:    33.488
   Time for Sigma-Completion:   252.471
   Time for densities:     7.151
   Time for RI-J (Direct):   246.413
   Time for K (COSX):  1541.171
   Time for XC-Integration:    31.136
   Time for Sigma-Completion:   243.965
   Time for densities:     6.951
   Time for RI-J (Direct):   244.105
   Time for K (COSX):  1510.471
   Time for XC-Integration:    30.040
   Time for Sigma-Completion:   237.790
   Time for densities:     6.758
   Time for RI-J (Direct):   237.220
   Time for K (COSX):  1492.961
   Time for XC-Integration:    29.271
   Time for Sigma-Completion:   234.147
   Time for densities:     6.759
   Time for RI-J (Direct):   235.394
   Time for K (COSX):  1442.287
   Time for XC-Integration:    26.322
   Time for Sigma-Completion:   209.837
   Time for densities:     6.254
   Time for RI-J (Direct):   215.071
   Time for K (COSX):  1423.819
   Time for XC-Integration:    25.976
   Time for Sigma-Completion:   208.485
   Time for densities:     6.254
   Time for RI-J (Direct):   216.329
   Time for K (COSX):  1429.640
   Time for XC-Integration:    26.486
   Time for Sigma-Completion:   209.741
   Time for densities:     6.257
   Time for RI-J (Direct):   214.654
   Time for K (COSX):  1417.850
   Time for XC-Integration:    26.041
   Time for Sigma-Completion:   206.205
   Time for densities:     6.254
   Time for RI-J (Direct):   216.218
   Time for K (COSX):  1426.613
   Time for XC-Integration:    26.309
   Time for Sigma-Completion:   207.979
   Time for densities:     6.254
   Time for RI-J (Direct):   214.048
   Time for K (COSX):  1418.713
   Time for XC-Integration:    25.576
   Time for Sigma-Completion:   208.764
   Time for densities:     6.255
   Time for RI-J (Direct):   218.270
   Time for K (COSX):  1432.516
   Time for XC-Integration:    26.314
   Time for Sigma-Completion:   208.865
   Time for densities:     6.254
   Time for RI-J (Direct):   214.991
   Time for K (COSX):  1423.939
   Time for XC-Integration:    25.795
   Time for Sigma-Completion:   208.027
   Time for densities:     6.254
   Time for RI-J (Direct):   219.051
   Time for K (COSX):  1442.555
   Time for XC-Integration:    26.705
   Time for Sigma-Completion:   207.003
   Time for densities:     6.254
   Time for RI-J (Direct):   215.912
   Time for K (COSX):  1428.339
   Time for XC-Integration:    26.148
   Time for Sigma-Completion:   208.215
   Time for densities:     6.256
   Time for RI-J (Direct):   212.064
   Time for K (COSX):  1409.923
   Time for XC-Integration:    25.054
   Time for Sigma-Completion:   209.891
   Time for densities:     6.256
   Time for RI-J (Direct):   215.856
   Time for K (COSX):  1429.373
   Time for XC-Integration:    25.817
   Time for Sigma-Completion:   208.836
   Time for densities:     6.253
   Time for RI-J (Direct):   214.364
   Time for K (COSX):  1418.400
   Time for XC-Integration:    25.667
   Time for Sigma-Completion:   209.146
   Time for densities:     6.256
   Time for RI-J (Direct):   214.240
   Time for K (COSX):  1417.835
   Time for XC-Integration:    25.770
   Time for Sigma-Completion:   208.430
   Time for densities:     6.253
   Time for RI-J (Direct):   218.812
   Time for K (COSX):  1441.877
   Time for XC-Integration:    26.897
   Time for Sigma-Completion:   207.258
   Time for densities:     6.255
   Time for RI-J (Direct):   214.819
   Time for K (COSX):  1417.861
   Time for XC-Integration:    25.929
   Time for Sigma-Completion:   207.159
   Time for densities:     6.253
   Time for RI-J (Direct):   218.539
   Time for K (COSX):  1437.060
   Time for XC-Integration:    26.949
   Time for Sigma-Completion:   209.076
   Time for densities:     6.253
   Time for RI-J (Direct):   215.894
   Time for K (COSX):  1429.750
   Time for XC-Integration:    25.883
   Time for Sigma-Completion:   207.482
   Time for densities:     3.127
   Time for RI-J (Direct):   121.137
   Time for K (COSX):  1381.663
   Time for XC-Integration:    11.355
   Time for Sigma-Completion:   105.765
   Size of expansion space: 150
   Lowest Energy          :     0.073703322994
   Maximum Energy change  :     0.167460922287 (vector 49)
   Maximum residual norm  :     0.005593157183

                       ****Iteration    1****
   Time for densities:     6.254
   Time for RI-J (Direct):   227.006
   Time for K (COSX):  1416.896
   Time for XC-Integration:    29.482
   Time for Sigma-Completion:   208.594
   Time for densities:     6.253
   Time for RI-J (Direct):   227.416
   Time for K (COSX):  1420.207
   Time for XC-Integration:    29.226
   Time for Sigma-Completion:   208.928
   Time for densities:     6.253
   Time for RI-J (Direct):   225.802
   Time for K (COSX):  1419.376
   Time for XC-Integration:    28.889
   Time for Sigma-Completion:   208.621
   Time for densities:     6.254
   Time for RI-J (Direct):   225.947
   Time for K (COSX):  1421.603
   Time for XC-Integration:    28.884
   Time for Sigma-Completion:   209.100
   Time for densities:     6.252
   Time for RI-J (Direct):   226.558
   Time for K (COSX):  1423.414
   Time for XC-Integration:    29.108
   Time for Sigma-Completion:   208.065
   Time for densities:     6.252
   Time for RI-J (Direct):   226.618
   Time for K (COSX):  1427.386
   Time for XC-Integration:    29.157
   Time for Sigma-Completion:   208.610
   Time for densities:     6.257
   Time for RI-J (Direct):   226.253
   Time for K (COSX):  1442.565
   Time for XC-Integration:    30.288
   Time for Sigma-Completion:   225.916
   Time for densities:     6.338
   Time for RI-J (Direct):   235.355
   Time for K (COSX):  1448.204
   Time for XC-Integration:    30.594
   Time for Sigma-Completion:   225.645
   Time for densities:     6.472
   Time for RI-J (Direct):   234.948
   Time for K (COSX):  1443.967
   Time for XC-Integration:    29.199
   Time for Sigma-Completion:   224.636
   Time for densities:     6.312
   Time for RI-J (Direct):   231.692
   Time for K (COSX):  1439.590
   Time for XC-Integration:    30.292
   Time for Sigma-Completion:   226.137
   Time for densities:     6.366
   Time for RI-J (Direct):   230.344
   Time for K (COSX):  1522.631
   Time for XC-Integration:    35.575
   Time for Sigma-Completion:   243.854
   Time for densities:     6.992
   Time for RI-J (Direct):   255.152
   Time for K (COSX):  1506.713
   Time for XC-Integration:    30.891
   Time for Sigma-Completion:   229.144
   Time for densities:     3.142
   Time for RI-J (Direct):   131.001
   Time for K (COSX):  1419.567
   Time for XC-Integration:    14.346
   Time for Sigma-Completion:   111.968
   Size of expansion space: 200
   Lowest Energy          :     0.069860979344
   Maximum Energy change  :     0.007865057214 (vector 5)
   Maximum residual norm  :     0.000561992491

                       ****Iteration    2****
   Time for densities:     6.366
   Time for RI-J (Direct):   235.202
   Time for K (COSX):  1438.655
   Time for XC-Integration:    31.056
   Time for Sigma-Completion:   225.029
   Time for densities:     6.306
   Time for RI-J (Direct):   233.933
   Time for K (COSX):  1439.209
   Time for XC-Integration:    30.386
   Time for Sigma-Completion:   224.084
   Time for densities:     6.319
   Time for RI-J (Direct):   232.765
   Time for K (COSX):  1435.074
   Time for XC-Integration:    30.556
   Time for Sigma-Completion:   223.672
   Time for densities:     6.328
   Time for RI-J (Direct):   233.617
   Time for K (COSX):  1442.053
   Time for XC-Integration:    30.530
   Time for Sigma-Completion:   224.874
   Time for densities:     6.418
   Time for RI-J (Direct):   234.067
   Time for K (COSX):  1440.038
   Time for XC-Integration:    30.471
   Time for Sigma-Completion:   223.441
   Time for densities:     6.283
   Time for RI-J (Direct):   232.125
   Time for K (COSX):  1446.043
   Time for XC-Integration:    30.453
   Time for Sigma-Completion:   225.328
   Time for densities:     6.349
   Time for RI-J (Direct):   232.636
   Time for K (COSX):  1633.468
   Time for XC-Integration:    37.699
   Time for Sigma-Completion:   257.350
   Time for densities:     7.270
   Time for RI-J (Direct):   267.315
   Time for K (COSX):  1662.962
   Time for XC-Integration:    38.251
   Time for Sigma-Completion:   257.217
   Time for densities:     7.271
   Time for RI-J (Direct):   270.001
   Time for K (COSX):  1676.381
   Time for XC-Integration:    38.865
   Time for Sigma-Completion:   257.181
   Time for densities:     7.273
   Time for RI-J (Direct):   267.543
   Time for K (COSX):  1670.651
   Time for XC-Integration:    38.729
   Time for Sigma-Completion:   256.997
   Time for densities:     7.268
   Time for RI-J (Direct):   267.345
   Time for K (COSX):  1668.001
   Time for XC-Integration:    38.439
   Time for Sigma-Completion:   257.138
   Time for densities:     7.284
   Time for RI-J (Direct):   268.747
   Time for K (COSX):  1665.276
   Time for XC-Integration:    38.820
   Time for Sigma-Completion:   257.013
   Time for densities:     3.650
   Time for RI-J (Direct):   154.902
   Time for K (COSX):  1663.197
   Time for XC-Integration:    19.689
   Time for Sigma-Completion:   129.440
   Size of expansion space: 250
   Lowest Energy          :     0.069710698184
   Maximum Energy change  :     0.000987274861 (vector 46)
   Maximum residual norm  :     0.000083311195
   Rebuilding the expansion space

                       ****Iteration    3****
   Time for densities:     7.334
   Time for RI-J (Direct):   252.363
   Time for K (COSX):  1639.154
   Time for XC-Integration:    34.901
   Time for Sigma-Completion:   259.069
   Time for densities:     7.262
   Time for RI-J (Direct):   252.911
   Time for K (COSX):  1640.507
   Time for XC-Integration:    35.402
   Time for Sigma-Completion:   259.365
   Time for densities:     7.303
   Time for RI-J (Direct):   251.134


# ORCA input file
# ../FDICTF.out
! B3LYP def2-TZVP def2/J RIJCOSX Grid4 TightSCF
%maxcore 1000
%tddft
  maxdim 5
  nroots 50
  end
* xyz 0 1
   C        0.07759        -1.52869         0.93688
   O        0.48555        -1.65927         2.06911
   C        0.37228        -0.43876        -0.01512
   C        1.12046         0.70580         0.17670

$\endgroup$
5
  • $\begingroup$ Is there only one output file? I haven't used ORCA much, but in my experience it generally prints a number of other files along with the main output file. Perhaps the error message is printed in one of the other files. Otherwise, from your output file, it seems to stop mid-iteration with no error message, so there is little we can do to diagnose the issue. $\endgroup$
    – Tyberius
    Aug 20 '20 at 15:06
  • $\begingroup$ For the files that work, I get .out, .gbw, and .prop. For the files that end abruptly, it is just a .out file. Exactly, there is no error message so I have no idea what went wrong. Any ideas? $\endgroup$
    – Bri
    Aug 20 '20 at 15:11
  • 3
    $\begingroup$ @Brianna could they have run out of memory? Also, if they failed mid calculation there might be some scratch files that weren't deleted that could have an error message. These would probably be somewhere in the directory ORCA is installed rather than where you would normally find output. $\endgroup$
    – Tyberius
    Aug 21 '20 at 4:59
  • 5
    $\begingroup$ In my experience Orca is terrible to let you know when you run out of memory or run out of disk space. I was struggling a lot with mysterious dieing jobs where the solution was often increasing scratch space or disk space. $\endgroup$
    – Greg
    Aug 21 '20 at 7:53
  • 2
    $\begingroup$ Im assuming you’re running this on a cluster for my comment: Have you run the job interactively? This will prevent the deletion of a lot of the files if it fails. $\endgroup$ Aug 23 '20 at 2:18