Dear all:
I am a beginner. When I ran SAPT0, there some problems:
/home/think/psi4conda/lib/python3.6/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
PSIO_ERROR: unit = 193, errval = 12
PSIO_ERROR: 12 (error writing to file)
Traceback (most recent call last):
File “/home/think/psi4conda/bin/psi4”, line 248, in
exec(content)
File “”, line 147, in
File “/home/think/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py”, line 460, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/think/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py”, line 3278, in run_sapt
e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn)
RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4_1495014881710/work/psi4/src/psi4/libpsio/error.cc on line: 129
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
psi::psio_error(unsigned int, unsigned int)
psi::PSIO::rw(unsigned int, char*, psi::psio_address, unsigned long, int)
psi::sapt::SAPT::zero_disk(int, char const*, int, int)
psi::sapt::SAPT0::df_integrals()
input:
memory 5000 Mb
molecule dimer {
1 1
C 4.19994 3.08488 -1.76044
C 5.06954 2.46285 -0.64984
C 4.64327 1.0663 -0.28153
O 4.85673 0.07495 -0.94802
O 3.96234 1.04199 0.88706
H 4.61569 4.07213 -1.97225
H 4.3027 2.5025 -2.67989
H 6.10053 2.39646 -1.00395
C 3.46892 -0.23561 1.35315
H 5.0473 3.09629 0.23787
C 1.89576 1.98716 -1.88508
C 2.70489 3.20283 -1.38087
C 2.1115 4.4631 -2.00089
O 2.22564 4.69469 -3.21122
N 1.45755 5.29818 -1.17121
H 1.82029 2.0666 -2.97331
H 2.43364 1.05863 -1.68462
H 2.61952 3.26827 -0.29319
H 0.99607 6.1109 -1.5546
H 1.29463 5.07123 -0.20248
C 0.54897 1.25688 0.14654
C 0.49167 1.90422 -1.2458
C -0.42151 1.12609 -2.17481
O -0.30845 -0.10438 -2.3373
N -1.33375 1.83551 -2.84989
H 1.41314 1.64705 0.68692
H 0.72592 0.18975 0.02069
H 0.09209 2.91772 -1.16504
H -1.48178 2.81502 -2.66023
H -1.96292 1.36772 -3.48833
C -0.75822 2.9873 1.46817
C -0.71562 1.51535 0.97554
C -0.84126 0.54385 2.14223
O 0.07905 -0.22265 2.47636
N -2.01096 0.56868 2.81099
H -0.38444 3.03627 2.49566
H -0.05905 3.57117 0.86785
H -1.58667 1.32703 0.34288
H -2.1767 -0.18204 3.47055
H -2.8428 0.94125 2.3602
H -1.95043 4.30157 -0.69534
C -2.6631 3.78375 -0.0493
C -2.12926 3.68676 1.38656
C -1.95827 5.09276 1.94691
O -1.18692 5.90686 1.41866
N -2.67996 5.39713 3.0393
H -3.6084 4.33293 -0.07465
H -2.84925 2.79578 -0.47069
H -2.85563 3.14558 1.99767
H -3.31103 4.73323 3.45906
H -2.59711 6.3152 3.45181
C 4.60787 -0.8758 2.13999
H 3.13705 -0.83567 0.50868
H 2.61634 0.00579 1.97897
H 4.90463 -0.2111 2.95001
N 4.27305 -2.20998 2.77179
H 5.46495 -1.04265 1.48973
C 3.078 -2.08869 3.6774
C 4.01212 -3.24631 1.71507
C 5.4587 -2.64236 3.59063
H 2.19356 -1.85215 3.09367
H 3.27107 -1.30183 4.40339
H 2.93642 -3.04075 4.18369
H 3.14081 -2.97432 1.13074
H 3.83837 -4.20089 2.20739
H 4.88629 -3.31207 1.06977
H 6.32375 -2.7206 2.9364
H 5.23593 -3.61029 4.03378
H 5.63625 -1.90466 4.37002
0 1
C 0.2253 -2.93309 0.05216
H 0.29356 -1.8445 0.13028
O 1.48275 -3.46064 -0.39073
C 1.86597 -3.09683 -1.71217
H 2.86133 -3.51867 -1.8446
C 0.87893 -3.76621 -2.66929
H 0.95233 -4.84292 -2.50666
O 1.2171 -3.55268 -4.03921
H 1.24393 -2.59845 -4.19395
C -0.54897 -3.30616 -2.39358
H -0.64064 -2.29242 -2.7825
O -1.49548 -4.14994 -3.06211
H -1.33193 -4.06952 -4.01059
C -0.93507 -3.26571 -0.9091
H -1.36917 -4.23407 -0.64127
O -1.89779 -2.21963 -0.70275
C 0.04169 -3.51758 1.45753
H 1.00429 -3.46857 1.97365
O -0.95802 -2.84738 2.22072
H -0.62594 -1.95593 2.43463
H -0.25639 -4.56534 1.39064
C -3.89573 -1.47663 1.11455
H -2.84685 -1.21526 1.24711
O -3.96785 -2.64213 0.26554
C -3.25927 -2.48505 -0.9528
H -3.38296 -3.42013 -1.49634
C -3.83016 -1.30519 -1.76284
H -4.84213 -1.57034 -2.07564
O -3.08657 -1.08539 -2.95725
H -2.16485 -0.88813 -2.71436
C -3.89865 -0.04023 -0.90552
H -2.87924 0.29308 -0.69629
O -4.61098 1.01217 -1.56224
H -4.00729 1.44319 -2.17836
C -4.59468 -0.30612 0.4222
H -5.64733 -0.55648 0.23973
O -4.51034 0.8485 1.2693
H -4.69798 1.62621 0.72518
C -4.47115 -1.85465 2.46592
H -5.33699 -2.50924 2.30958
O -3.50744 -2.49324 3.3135
H -2.76983 -2.83605 2.77919
H -4.81526 -0.95879 2.98516
O 2.01537 -1.70774 -1.89652
H 1.17126 -1.21952 -1.9851
units angstrom
}
set {
basis jun-cc-pVDZ
scf_type DF
freeze_core True
}
energy(‘sapt0’)
energy(‘sapt0-ct’)
output:
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// SAPT0 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on think-ThinkPad-E420
*** at Fri Aug 10 08:45:38 2018
SAPT0
Ed Hohenstein
6 June 2009
Orbital Information
NSO = 1272
NMO = 1272
NRI = 4350
NOCC A = 120
NOCC B = 91
FOCC A = 31
FOCC B = 23
NVIR A = 1152
NVIR B = 1181
Traceback (most recent call last):
File “/home/think/psi4conda/bin/psi4”, line 248, in
exec(content)
File “”, line 147, in
File “/home/think/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py”, line 460, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/think/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py”, line 3278, in run_sapt
e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn)
RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4_1495014881710/work/psi4/src/psi4/libpsio/error.cc on line: 129
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
psi::psio_error(unsigned int, unsigned int)
psi::PSIO::rw(unsigned int, char*, psi::psio_address, unsigned long, int)
psi::sapt::SAPT::zero_disk(int, char const*, int, int)
psi::sapt::SAPT0::df_integrals()
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