关于ORCA的DLPNO-CCSD(T)方法占用巨量磁盘和存储不足报错 - 计算化学公社

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INITIAL GUESS AND PNO GENERATION
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PNO truncation parameters ....
PAOOverlapThresh = 1.000e-08
TCutPairs = 1.000e-04
TCutPNO = 3.330e-07
TCutPNOSingles = 9.990e-09
TCutMP2Pairs = 1.000e-05
TCutMKN = 1.000e-03
TCutDO = 1.000e-02
Pair selection .... not used
Type of local MP2 treatment .... semi-local MP2
Strategy for PNO selection .... occupation number selection
Pair density normalization .... MP2 norm
Spin component scaling .... not used
.... Finished loop over pairs
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.... Finished loop over pairs
PNO Occupation Number Statistics:
| Av. % of trace(Dij) retained ... 95.447125430886
| sigma^2 in % of trace(Dij) retained ... 2.27e+01
| Av. % of trace(Di) retained ... 99.997798967622
| sigma^2 in % of trace(Di) retained ... 2.96e-06
Distributions of % trace(Dij) recovered:
| >= 99.9 ... 293 ( 9.3 % of all pairs)
| [60.0, 70.0) ... 1 ( 0.0 % of all pairs)
| [70.0, 80.0) ... 42 ( 1.3 % of all pairs)
| [80.0, 90.0) ... 304 ( 9.7 % of all pairs)
| [90.0, 99.0) ... 1905 ( 60.6 % of all pairs)
| [99.0, 99.9) ... 600 ( 19.1 % of all pairs)
Distributions of % trace(Di) recovered :
| >= 99.9 ... 84 (100.0 % of all I-pairs )
Making pair pair interaction lists ... done
===========================
1740 OF 3145 PAIRS ARE KEPT
===========================
Total time spent in the initial guess ... 8761.445 sec
SL-MP2 correlation energy (all non-screened pairs) ... -7.092094379993 Eh
Initial PNO correlation energy ... -7.003322263097 Eh
sum of pair energies estimated for screened out pairs ... -0.002482968226 Eh
sum of MP2 pair energies for pairs that were not kept ... -0.054621149365 Eh
sum of PNO error estimates for the kept pairs ... -0.034236781988 Eh
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sum of all corrections -0.091340899579
Initial total correlation energy -7.094663162676
Thresholds for map construction and integral transformation for fine MP2 and CCSD(T) calculation:
TCutMKN ... 1.0e-03
TCutDO ... 1.0e-02
TCutPairs ... 1.0e-04
TCutCMO ... 1.0e-03
TCutCPAO ... 1.0e-03
Time for aux screen maps: 0.098
Time for maps after fine MP2: 0.360
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LOCAL RI TRANSFORMATION (IJV)
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Orbital window: 40 to 123
Basis functions: 920 (360 shells)
Aux. functions: 5940 (1660 shells)
Processing maps (0.0 sec)
Average map sizes:
Aux shells -> MOs(i) 82.1
Aux shells -> MOs(j) 84.0
MOs -> AO shells 349.5
Calculating integrals (20.8 sec, 316.439 MB)
Sorting integrals (1.0 sec, 316.372 MB)
Total time for the integral transformation: 21.9 sec
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LOCAL RI TRANSFORMATION (VABPAO)
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Number of PAOs: 920
Basis functions: 920 (360 shells)
Aux. functions: 5940 (1660 shells)
Processing maps (0.0 sec)
Average map sizes:
Aux shells -> PAOs 920.0
PAOs -> AO shells 360.0
Calculating integrals (1139.8 sec, 69876.943 MB)
Finished
-------------------------------------
Pair Pair Term precalculation with
RI-(ij|mn) and (im|jn) transformation
ON THE FLY
-------------------------------------
IBatch 1 (of 1) ...
[file orca_tools/qcmem.cpp, line 918, Process 3]: OUT OF MEMORY ERROR!
[file orca_tools/qcmem.cpp, line 918, Process 3]: OUT OF MEMORY ERROR!
[file orca_tools/qcmem.cpp, line 918, Process 1]: OUT OF M
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[file orca_tools/qcmem.cpp, line 918, Process 1]: OUT OF MEMORY ERROR!
cmem.cpp, line 918, Process 2]: OUT OF MEMORY ERROR!
[file orca_tools/qcmem.cpp, line 918, Process 2]: OUT OF MEMORY ERROR!
[file orca_tools/q
...乱码...
[file orca_tools/qcmem.cpp, line 918, Process 5]: OUT OF MEMORY ERROR!
]: OUT OF MEMORY ERROR!
[file orca_tools/qcmem.cpp, line 918, Process 4]: OUT OF MEMORY ERROR!
[file orca_tools/qcmem.cpp, line 918, Process 0]: OUT OF MEMORY ERROR!
[file orca_tools/qcmem.cpp, line 918, Process 0]: OUT OF MEMORY ERROR!
job aborted:
[ranks] message
[0-5] process exited without calling finalize
---- error analysis -----
[0-5] on DESKTOP-KEETL36
D:\ProgramFiles\ORCA\orca_mdci_mpi.exe ended prematurely and may have crashed. exit code 12
---- error analysis -----
ORCA finished by error termination in MDCI
Calling Command: mpiexec -np 6 D:\ProgramFiles\ORCA\orca_mdci_mpi.exe F:\ORCA\test.mdciinp.tmp F:\ORCA\test
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run

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! RKS SlowConv NODIIS Grid6 DLPNO-CCSD(T) RI def2-TZVP AutoAux
%scf
maxIter 1500
MaxIntMem 40960
MaxDisk 40960
end
%maxCore 1024
%pal
nProcs 40
end
%output
XYZFile true
end
* xyz 0 1
...
*

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