Hi, developers, I calculate an open-shell system by psi4(Psi4 1.4.1 release) and encountered the following matter after ending CPKS Iterations.
PT2 TERMS:
DFHelper Memory: AOs need 32.523 GiB; user supplied 50.227 GiB. Using in-core AOs.
Traceback (most recent call last):
File “/home/yangfl/softwares/psi4conda/bin/psi4”, line 333, in
exec(content)
File “”, line 128, in
File “/home/yangfl/softwares/psi4conda/lib//python3.8/site-packages/psi4/driver/driver.py”, line 597, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/yangfl/softwares/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/proc.py”, line 4298, in run_sapt
e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn)
RuntimeError:
Fatal Error: DFHelper:get_tensor: read error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1633639682895/work/psi4/src/psi4/lib3index/dfhelper.cc on line: 1042
The most recent 5 function calls were:
psi::DFHelper::get_tensor_(std::_cxx11::basic_string<char, std::char_traits, std::allocator >, double*, unsigned long, unsigned long, unsigned long, unsigned long)
psi::DFHelper::get_tensor(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, double*, std::pair<unsigned long, unsigned long>, std::pair<unsigned long, unsigned long>, std::pair<unsigned long, unsigned long>)
psi::DFHelper::fill_tensor(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, std::shared_ptrpsi::Matrix, std::vector<unsigned long, std::allocator >)
Printing out the relevant lines from the Psithon → Python processed input file:
core.set_global_option(“BASIS”, “mybs”)
core.set_global_option(“REFERENCE”, “uhf”)
core.set_global_option(“BASIS”, “mybs”)
core.set_global_option(“SCF_TYPE”, “DF”)
core.set_global_option(“FREEZE_CORE”, “True”)
→ energy(‘sapt0’)
!----------------------------------------------------------------------------------!
! !
! Fatal Error: DFHelper:get_tensor: read error !
! Error occurred in file: /scratch/psilocaluser/conda- !
! builds/psi4-multiout_1633639682895/work/psi4/src/psi4/lib3index/dfhelper.cc !
! on line: 1042 !
! The most recent 5 function calls were: !
! psi::DFHelper::get_tensor_(std::_cxx11::basic_string<char, !
! std::char_traits, std::allocator >, double*, unsigned long, !
! unsigned long, unsigned long, unsigned long) !
! psi::DFHelper::get_tensor(std::__cxx11::basic_string<char, !
! std::char_traits, std::allocator >, double*, std::pair<unsigned !
! long, unsigned long>, std::pair<unsigned long, unsigned long>, !
! std::pair<unsigned long, unsigned long>) !
! psi::DFHelper::fill_tensor(std::__cxx11::basic_string<char, !
! std::char_traits, std::allocator >, !
! std::shared_ptrpsi::Matrix, std::vector<unsigned long, !
! std::allocator >) !
and this is my input file:
memory 60 GB
molecule {
2 2
Sn 0.09360800 0.00054300 3.10763800
O 1.06173400 1.51046900 2.24246200
O -1.44783200 1.28057400 2.52471500
O -1.44753700 -1.28003900 2.52493600
O 1.06208200 -1.50942000 2.24293100
C 0.32090300 0.00101400 5.19695500
Sn -0.43711800 2.72867400 1.55656300
Sn 2.54161500 1.63547300 0.74335400
Sn -3.00532000 -0.00007200 2.07016500
Sn -0.43620300 -2.72815300 1.55737800
Sn 2.54196100 -1.63431500 0.74351900
H -0.15907000 -0.88203900 5.62527700
H 1.38399100 -0.01243900 5.44909400
H -0.13577700 0.89775700 5.62226900
O 0.92084800 2.78704700 0.01986000
O -1.61634900 2.78473300 -0.07287100
C -0.53427400 4.54474800 2.61116900
O 3.37659300 1.59556400 -1.16733500
O 1.60944000 0.00032400 -0.15254300
O 3.50629800 0.00059500 1.57145100
C 3.73187600 3.18045000 1.55874000
O -4.06413900 -1.57006600 1.12299700
O -2.41471900 -0.00028300 0.10889400
O -4.06465600 1.56924100 1.12252000
C -4.10193600 -0.00006600 3.88136800
O 0.92192600 -2.78662900 0.02045100
O -1.61527100 -2.78520600 -0.07210400
C -0.53314100 -4.54266800 2.61471200
O 3.37831800 -1.59329600 -1.16644000
C 3.73141100 -3.18091800 1.55705300
Sn -0.21239900 2.73682600 -1.61838300
Sn -3.19003500 1.66228900 -0.80411600
H -1.57113700 4.78186000 2.86110400
H 0.04676000 4.46776200 3.53325100
H -0.12132000 5.35027500 1.99935500
Sn 2.37123500 0.00013100 -2.07920900
H 4.37941500 1.57353100 -1.18293600
H 4.50992800 -0.00870500 1.55625100
H 4.77863600 2.97573600 1.31865900
H 3.44830800 4.14323000 1.12668200
H 3.61275700 3.21375100 2.64450600
Sn -3.18945700 -1.66337200 -0.80356900
H -4.63190600 -2.22847000 1.54057700
H -4.63301500 2.22739500 1.53968800
H -3.85191100 0.88742000 4.46882800
H -5.17607600 0.00142600 3.67709400
H -3.85416600 -0.88909200 4.46745800
Sn -0.21156500 -2.73733700 -1.61772100
H -1.57450400 -4.83628800 2.76679800
H -0.02007100 -5.32597400 2.05168700
H -0.04784100 -4.43063600 3.58714300
H 4.38093700 -1.56322100 -1.19688900
H 4.78394000 -2.91425700 1.42923600
H 3.51914200 -3.29936000 2.62256100
H 3.53473000 -4.12040700 1.03505800
O 0.75033100 1.29198400 -2.60228100
O -1.75718500 1.50125200 -2.28394000
C -0.19931200 4.56589900 -2.65481400
O -4.24024300 -0.00087800 -1.58824400
C -4.45486400 3.16596300 -1.59314400
O 0.75063800 -1.29243500 -2.60198900
O -1.75673500 -1.50233200 -2.28351800
C -4.45367500 -3.16782000 -1.59214900
C -0.19800700 -4.56682300 -2.65340700
Sn -0.74071100 -0.00050700 -3.16380600
H 0.82737400 4.82864300 -2.92078700
H -0.79450500 4.48256100 -3.56720100
H -0.61853700 5.35391900 -2.02479000
H -4.87681500 -0.00109800 -2.31285000
H -4.31645700 3.23993300 -2.67510600
H -5.50247700 2.93187300 -1.38534300
H -4.21136600 4.13171900 -1.14228000
H -4.20869800 -4.13363100 -1.14220500
H -5.50128700 -2.93490900 -1.38302500
H -4.31642600 -3.24097600 -2.67431500
H -0.80631900 -4.48875500 -3.55757900
H 0.82699400 -4.82153200 -2.93332700
H -0.60217600 -5.35779100 -2.01727700
C -1.07550700 -0.00033400 -5.23979300
H -2.14814500 -0.01655600 -5.44757100
H -0.63911400 0.89674800 -5.68548100
H -0.61145800 -0.88116400 -5.68996600
-1 1
O 6.08198300 -0.06128800 1.16844600
S 6.42671700 -0.00068100 -0.29468000
O 5.96742900 -1.22142800 -1.04254300
O 5.96645200 1.27802700 -0.93828300
C 8.21743400 0.00362200 -0.38965700
H 8.49410500 0.04543400 -1.44372700
H 8.57718900 0.88260600 0.14637400
H 8.57769400 -0.91483700 0.07510800
units angstrom
}
basis mybs {
assign 6-31g_d_p_
assign Sn lanl2dz
}
set {
reference uhf
basis mybs
scf_type DF
freeze_core True
}
energy(‘sapt0’)