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要用zora了
ORCA TD-DFT CALCULATION
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Input orbitals are from ... 100.gbw
CI-vector output ... 100.cis
Tamm-Dancoff approximation ... deactivated
RPA-Integral strategy ... AO-integrals
Integral handling ... AO integral Direct
Max. core memory used ... 2000 MB
Reference state ... RHF
Generation of triplets ... off
Follow IRoot ... off
Number of operators ... 1
Orbital ranges used for CIS calculation:
Operator 0: Orbitals 41...100 to 101...537
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) ... 27510 ( 0.0 sec)
# of grid points (after weights+screening) ... 22457 ( 0.2 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 0.7 sec
Total number of grid points ... 22457
Total number of batches ... 368
Average number of points per batch ... 61
Average number of grid points per atom ... 607
Average number of shells per batch ... 177.12 (76.34%)
Average number of basis functions per batch ... 432.92 (80.47%)
Average number of large shells per batch ... 139.13 (78.55%)
Average number of large basis fcns per batch ... 324.46 (74.95%)
Maximum spatial batch extension ... 23.73, 16.68, 21.96 au
Average spatial batch extension ... 1.14, 0.91, 1.12 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) ... 14322 ( 0.0 sec)
# of grid points (after weights+screening) ... 11694 ( 0.1 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 0.3 sec
Total number of grid points ... 11694
Total number of batches ... 200
Average number of points per batch ... 58
Average number of grid points per atom ... 316
Average number of shells per batch ... 180.71 (77.89%)
Average number of basis functions per batch ... 443.88 (82.51%)
Average number of large shells per batch ... 144.69 (80.07%)
Average number of large basis fcns per batch ... 339.82 (76.56%)
Maximum spatial batch extension ... 19.87, 13.35, 17.88 au
Average spatial batch extension ... 1.27, 1.10, 1.26 au
---------------
TD-DFT XC SETUP
---------------
DFT calculation ... on
Name of the grid file ... 100.grid_cis.tmp
Exchange functional (TD-DFT) ... PBE
PBE kappa parameter XKappa (TD-DFT) ... 0.804000
PBE mue parameter XMuePBE (TD-DFT) ... 0.219520
Correlation functional (TD-DFT) ... PBE
PBE beta parameter CBetaPBE (TD-DFT) ... 0.066725
LDA part of GGA corr. LDAOpt (TD-DFT) ... PW91-LDA
Hybrid DFT ... on
Exchange mixing (TD-DFT) ... 0.250
GGA exch. scaling (TD-DFT) ... 0.750
GGA corr. scaling (TD-DFT) ... 1.000
Building densities ... done
Calculating rho(r) on the grid ... done
Building xc-kernel on the grid ... done
*** TD-DFT CALCULATION INITIALIZED ***
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RPA-DIAGONALIZATION
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Dimension of the (A+B)(A-B) eigenvalue problem ... 26220
Number of roots to be determined ... 10
Maximum size of the expansion space ... 300
Convergence tolerance for the residual ... 2.500e-07
Convergence tolerance for the energies ... 2.500e-07
Orthogonality tolerance ... 1.000e-14
Constructing the preconditioner ... o.k.
Building the initial guess ... o.k.
Number of trial vectors determined ... 300
****Iteration 0****
Memory handling for direct AO based RPA:
Memory per vector needed ... 11 MB
Memory needed ... 345 MB
Memory available ... 2000 MB
Number of vectors per batch ... 173
Number of batches ... 1
Time for densities: 2.333
Time for XC-Integration: 96.139
[file orca_tools/qcmem.cpp, line 931, Process 3]: OUT OF MEMORY ERROR!
job aborted:
[ranks] message
[0-2] terminated
[3] process exited without calling finalize
---- error analysis -----
[3] on SC-202008041509
C:\Orca\orca_cis_mpi.exe ended prematurely and may have crashed. exit code 12
---- error analysis -----
ORCA finished by error termination in CIS
Calling Command: mpiexec -np 4 C:\Orca\orca_cis_mpi.exe 100.cisinp.tmp 100
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run
出现out of memory error 是内存有问题吗 |
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楼主 Author
发表于 Post on 2020-9-24 21:49:25