When I used psi4 for sapt calculation, the calculation was interrupted?

I recently learned to use this software, but when I calculate this task, there are some problems with the output file, and I don’t know how to solve them. I hope I can get your help.

   Psi4: An Open-Source Ab Initio Electronic Structure Package
                           Psi4 1.3.2 release

                     Git: Rev {HEAD} ecbda83 


R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
(doi: 10.1021/acs.jctc.7b00174)


                     Additional Contributions by
P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw,
A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz

-----------------------------------------------------------------------


Psi4 started on: Thursday, 02 April 2020 09:48PM

Process ID: 11790
Host:       k1311.para.bscc
PSIDATADIR: /public1/home/sc50819/psi4conda/share/psi4
Memory:     500.0 MiB
Threads:    1

==> Input File <==


memory 4 GB

molecule dimer {
0 1
O -2.03825716 2.77384321 -1.07059708
H -1.40848211 2.56404419 -0.36192303
H -1.46541011 3.12606424 -1.76088313

0 1
C 2.68716720 1.83526614 -0.48087104
S 0.96445708 1.12405709 -0.70577405
F 2.60201120 3.16702824 -0.46146204
F 3.20757624 1.41208511 0.66960505
F 3.47456626 1.46122511 -1.48497411
O 0.16673601 1.65906813 0.40956103
O 0.56363604 1.54592712 -2.05619116
N 1.25695910 -0.44166603 -0.71082305
S 0.71420305 -1.54852412 0.32492602
O -0.54701104 -1.21036309 0.98128408
O 0.83893006 -2.84142622 -0.34169903
C 1.99065715 -1.57522912 1.70382313
F 3.21406824 -1.72507613 1.20033709
F 1.93601715 -0.43416503 2.39161718
F 1.72532913 -2.59269620 2.52459219
C -2.09023416 -2.50131219 -1.62952913
C -3.03850323 -2.00952115 -0.78814006
C -2.02583715 -0.29446502 -1.74146313
H -1.73717913 0.72005505 -1.96500115
H -3.71300328 -2.51021419 -0.11750101
H -1.76841113 -3.50797027 -1.82392714
N -1.47127811 -1.41434911 -2.21774417
N -2.98807723 -0.63308905 -0.87971007
C -0.35674303 -1.47804211 -3.16954324
H 0.41981703 -2.10877816 -2.74224421
H -0.71389706 -1.87987714 -4.11818931
H 0.04009100 -0.47456704 -3.29745725
C -3.74695228 0.32930703 -0.05861500
H -4.77366636 -0.03782200 0.00166700
H -3.73963629 1.27214610 -0.60335004
C -3.12312224 0.51394004 1.32332410
H -3.18506024 -0.42184303 1.88780914
H -2.05822016 0.72173405 1.20661009
C -3.80142829 1.64857113 2.09341916
H -4.87229937 1.43857111 2.20656217
H -3.72583029 2.57078520 1.50676612
C -3.16836224 1.86241514 3.46942927
H -3.64738928 2.68679321 4.00329431
H -3.25724025 0.96468108 4.08814931
H -2.10418416 2.09383016 3.37381126
}

set {
scf_type DF
freeze_core True
basis jun-cc-pVDZ
}

energy(‘sapt0’)

Memory set to 3.725 GiB by Python driver.

//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Dimer HF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

*** tstart() called on k1311.para.bscc
*** at Thu Apr 2 21:48:11 2020

=> Loading Basis Set <=

Name: JUN-CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1, 9-10, 13-14                                entry O          line   232 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 2-3, 22-24, 28-30, 32-33, 35-36, 38-39, 41-43 entry H          line    36 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 4, 15, 19-21, 27, 31, 34, 37, 40              entry C          line   164 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 5, 12                                         entry S          line   664 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 6-8, 16-18                                    entry F          line   266 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 11, 25-26                                     entry N          line   198 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 


     ---------------------------------------------------------
                               SCF
           by Justin Turney, Rob Parrish, Andy Simmonett
                      and Daniel G. A. Smith
                          RHF Reference
                    1 Threads,   3814 MiB Core
     ---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Angstrom), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     O           -2.169742542640     2.787297876686    -1.078305284225    15.994914619570
     H           -1.539967492640     2.577498856686    -0.369631234225     1.007825032230
     H           -1.596895492640     3.139518906686    -1.768591334225     1.007825032230
     C            2.555681817360     1.848720806686    -0.488579244225    12.000000000000
     S            0.832971697360     1.137511756686    -0.713482254225    31.972071174400
     F            2.470525817360     3.180482906686    -0.469170244225    18.998403162730
     F            3.076090857360     1.425539776686     0.661896845775    18.998403162730
     F            3.343080877360     1.474679776686    -1.492682314225    18.998403162730
     O            0.035250627360     1.672522796686     0.401852825775    15.994914619570
     O            0.432150657360     1.559381786686    -2.063899364225    15.994914619570
     N            1.125473717360    -0.428211363314    -0.718531254225    14.003074004430
     S            0.582717667360    -1.535069453314     0.317217815775    31.972071174400
     O           -0.678496422640    -1.196908423314     0.973575875775    15.994914619570
     O            0.707444677360    -2.827971553314    -0.349407234225    15.994914619570
     C            1.859171767360    -1.561774453314     1.696114925775    12.000000000000
     F            3.082582857360    -1.711621463314     1.192628885775    18.998403162730
     F            1.804531767360    -0.420710363314     2.383908975775    18.998403162730
     F            1.593843747360    -2.579241533314     2.516883985775    18.998403162730
     C           -2.221719542640    -2.487857523314    -1.637237334225    12.000000000000
     C           -3.169988612640    -1.996066483314    -0.795848264225    12.000000000000
     C           -2.157322532640    -0.281010353314    -1.749171334225    12.000000000000
     H           -1.868664512640     0.733509716686    -1.972709354225     1.007825032230
     H           -3.844488662640    -2.496759523314    -0.125209214225     1.007825032230
     H           -1.899896512640    -3.494515603314    -1.831635344225     1.007825032230
     N           -1.602763492640    -1.400894443314    -2.225452374225    14.003074004430
     N           -3.119562612640    -0.619634383314    -0.887418274225    14.003074004430
     C           -0.488228412640    -1.464587443314    -3.177251444225    12.000000000000
     H            0.288331647360    -2.095323493314    -2.749952414225     1.007825032230
     H           -0.845382442640    -1.866422473314    -4.125897514225     1.007825032230
     H           -0.091394382640    -0.461112373314    -3.305165454225     1.007825032230
     C           -3.878437662640     0.342761696686    -0.066323204225    12.000000000000
     H           -4.905151742640    -0.024367333314    -0.006041204225     1.007825032230
     H           -3.871121672640     1.285600766686    -0.611058244225     1.007825032230
     C           -3.254607622640     0.527394706686     1.315615895775    12.000000000000
     H           -3.316545622640    -0.408388363314     1.880100935775     1.007825032230
     H           -2.189705542640     0.735188716686     1.198901885775     1.007825032230
     C           -3.932913672640     1.662025796686     2.085710955775    12.000000000000
     H           -5.003784752640     1.452025776686     2.198853965775     1.007825032230
     H           -3.857315672640     2.584239866686     1.499057915775     1.007825032230
     C           -3.299847622640     1.875869806686     3.461721065775    12.000000000000
     H           -3.778874662640     2.700247876686     3.995586105775     1.007825032230
     H           -3.388725632640     0.978135746686     4.080441105775     1.007825032230
     H           -2.235669542640     2.107284826686     3.366103055775     1.007825032230

Running in c1 symmetry.

Rotational constants: A = 0.00699 B = 0.00508 C = 0.00468 [cm^-1]
Rotational constants: A = 209.67586 B = 152.18703 C = 140.32622 [MHz]
Nuclear repulsion = 3490.146578124099051

Charge = 0
Multiplicity = 1
Electrons = 224
Nalpha = 112
Nbeta = 112

==> Algorithm <==

SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00

==> Primary Basis <==

Basis Set: JUN-CC-PVDZ
Blend: JUN-CC-PVDZ
Number of shells: 263
Number of basis function: 561
Number of Cartesian functions: 587
Spherical Harmonics?: true
Max angular momentum: 2

=> Loading Basis Set <=

Name: (JUN-CC-PVDZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 9-10, 13-14                                entry O          line   258 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 2-3, 22-24, 28-30, 32-33, 35-36, 38-39, 41-43 entry H          line    70 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 4, 15, 19-21, 27, 31, 34, 37, 40              entry C          line   146 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 5, 12                                         entry S          line   666 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 6-8, 16-18                                    entry F          line   314 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 11, 25-26                                     entry N          line   202 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 

==> Pre-Iterations <==


Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc

 A        561     561       0       0       0       0

Total     561     561     112     112     112       0

==> Integral Setup <==

==> DiskDFJK: Density-Fitted J/K Matrices <==

J tasked:                  Yes
K tasked:                  Yes
wK tasked:                  No
OpenMP threads:              1
Integrals threads:           1
Memory [MiB]:             2861
Algorithm:                Core
Integral Cache:           SAVE
Schwarz Cutoff:          1E-12
Fitting Condition:       1E-10

=> Auxiliary Basis Set <=

Basis Set: (JUN-CC-PVDZ AUX)
Blend: JUN-CC-PVDZ-JKFIT
Number of shells: 879
Number of basis function: 2529
Number of Cartesian functions: 2889
Spherical Harmonics?: true
Max angular momentum: 3

Minimum eigenvalue in the overlap matrix is 1.5204551188E-05.
Using Symmetric Orthogonalization.

SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

==> Iterations <==

                       Total Energy        Delta E     RMS |[F,P]|

@DF-RHF iter SAD: -2317.71082091728931 -2.31771e+03 0.00000e+00
@DF-RHF iter 1: -2316.91232072009325 7.98500e-01 2.56442e-03 DIIS
@DF-RHF iter 2: -2317.45974240053010 -5.47422e-01 1.81892e-03 DIIS

Was there any other error message returned by psi4? It is strange that the job would stop without an error message unless the process was killed, e.g. by a queueing system on a cluster like SLURM or PBS.

Your input file looks fine to me. Although it seems you are only using 4 GB memory, which might be too small for your system. Another common problem is failing to give Psi4 a large enough space to write scratch files. See this thread.

Thank you very much for your answer, but I have a tough problem: in the above input file, I tried to increase the memory to 8GB, but it was still interrupted like the above output file. I tried the SAPTcalculation of another compound, and it works normally when the memory is increased to 8GB. I don’t know why. I hope to get your reply.

I have another problem: I use this command psi4 - n 64 for calculation, but the output file shows Threads: 1. (I submitted the calculation file to the calculation platform.)

What do you mean by “I submitted the calculation file to the calculation platform”? Are you running on a remote cluster? If so, it sounds like you are not requesting the cores from the queueing system. If you do not have access to them for your job, then psi4 cannot use them.

8 GB may still not be enough memory for this job. Can you go higher? What was the other compound you used that ran successfully?

If you can tell us the exact error message you are getting (from std error, not from the psi4 output file), then we can give you more specific help.

  1. The calculation runs on the remote cluster
  2. I calculated a dozen tasks, only a few interrupted
  3. I increased the memory to 12GB for comparison: the energy decomposition calculation of two kinds of molecules and water molecules respectively. The two molecules are 1-butyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide(BMIMTF2N) and 1-octyl-3-methylimidazolium(OMIM), respectively. BMIMTF2N and water molecular system were interrupted, OMIM and water molecular system ran successfully.
    4.There is no feedback error message on the calculation screen, and I don’t know where to find other error messages.
  4. BMIM TF2N and water system: a large number of documents(psi.xxxxx.clean) have been produced. And in a file(slurm-82403.out):
    srun: error: j1511: tasks 4,6: Killed
    srun: error: j1511: task 8: Killed

look forward to your reply

Psi4 started on: Sunday, 05 April 2020 10:19AM

Process ID: 75565
Host:       j1511.para.bscc
PSIDATADIR: /public1/home/sc50819/psi4conda/share/psi4
Memory:     500.0 MiB
Threads:    1

==> Input File <==


memory 12 GB

molecule dimer {
0 1
C 2.68716720 1.83526614 -0.48087104
S 0.96445708 1.12405709 -0.70577405
F 2.60201120 3.16702824 -0.46146204
F 3.20757624 1.41208511 0.66960505
F 3.47456626 1.46122511 -1.48497411
O 0.16673601 1.65906813 0.40956103
O 0.56363604 1.54592712 -2.05619116
N 1.25695910 -0.44166603 -0.71082305
S 0.71420305 -1.54852412 0.32492602
O -0.54701104 -1.21036309 0.98128408
O 0.83893006 -2.84142622 -0.34169903
C 1.99065715 -1.57522912 1.70382313
F 3.21406824 -1.72507613 1.20033709
F 1.93601715 -0.43416503 2.39161718
F 1.72532913 -2.59269620 2.52459219
C -2.09023416 -2.50131219 -1.62952913
C -3.03850323 -2.00952115 -0.78814006
C -2.02583715 -0.29446502 -1.74146313
H -1.73717913 0.72005505 -1.96500115
H -3.71300328 -2.51021419 -0.11750101
H -1.76841113 -3.50797027 -1.82392714
N -1.47127811 -1.41434911 -2.21774417
N -2.98807723 -0.63308905 -0.87971007
C -0.35674303 -1.47804211 -3.16954324
H 0.41981703 -2.10877816 -2.74224421
H -0.71389706 -1.87987714 -4.11818931
H 0.04009100 -0.47456704 -3.29745725
C -3.74695228 0.32930703 -0.05861500
H -4.77366636 -0.03782200 0.00166700
H -3.73963629 1.27214610 -0.60335004
C -3.12312224 0.51394004 1.32332410
H -3.18506024 -0.42184303 1.88780914
H -2.05822016 0.72173405 1.20661009
C -3.80142829 1.64857113 2.09341916
H -4.87229937 1.43857111 2.20656217
H -3.72583029 2.57078520 1.50676612
C -3.16836224 1.86241514 3.46942927
H -3.64738928 2.68679321 4.00329431
H -3.25724025 0.96468108 4.08814931
H -2.10418416 2.09383016 3.37381126

0 1
O -2.03825716 2.77384321 -1.07059708
H -1.40848211 2.56404419 -0.36192303
H -1.46541011 3.12606424 -1.76088313
}

set {
scf_type DF
freeze_core True
basis jun-cc-pVDZ
}

energy(‘sapt0’)

Memory set to 11.176 GiB by Python driver.

//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Dimer HF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

*** tstart() called on j1511.para.bscc
*** at Sun Apr 5 10:19:04 2020

=> Loading Basis Set <=

Name: JUN-CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1, 12, 16-18, 24, 28, 31, 34, 37                entry C          line   164 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 2, 9                                            entry S          line   664 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 3-5, 13-15                                      entry F          line   266 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 6-7, 10-11, 41                                  entry O          line   232 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 8, 22-23                                        entry N          line   198 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 
atoms 19-21, 25-27, 29-30, 32-33, 35-36, 38-40, 42-43 entry H          line    36 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs 


     ---------------------------------------------------------
                               SCF
           by Justin Turney, Rob Parrish, Andy Simmonett
                      and Daniel G. A. Smith
                          RHF Reference
                    1 Threads,  11444 MiB Core
     ---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Angstrom), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     C            2.555681817360     1.848720806686    -0.488579244225    12.000000000000
     S            0.832971697360     1.137511756686    -0.713482254225    31.972071174400
     F            2.470525817360     3.180482906686    -0.469170244225    18.998403162730
     F            3.076090857360     1.425539776686     0.661896845775    18.998403162730
     F            3.343080877360     1.474679776686    -1.492682314225    18.998403162730
     O            0.035250627360     1.672522796686     0.401852825775    15.994914619570
     O            0.432150657360     1.559381786686    -2.063899364225    15.994914619570
     N            1.125473717360    -0.428211363314    -0.718531254225    14.003074004430
     S            0.582717667360    -1.535069453314     0.317217815775    31.972071174400
     O           -0.678496422640    -1.196908423314     0.973575875775    15.994914619570
     O            0.707444677360    -2.827971553314    -0.349407234225    15.994914619570
     C            1.859171767360    -1.561774453314     1.696114925775    12.000000000000
     F            3.082582857360    -1.711621463314     1.192628885775    18.998403162730
     F            1.804531767360    -0.420710363314     2.383908975775    18.998403162730
     F            1.593843747360    -2.579241533314     2.516883985775    18.998403162730
     C           -2.221719542640    -2.487857523314    -1.637237334225    12.000000000000
     C           -3.169988612640    -1.996066483314    -0.795848264225    12.000000000000
     C           -2.157322532640    -0.281010353314    -1.749171334225    12.000000000000
     H           -1.868664512640     0.733509716686    -1.972709354225     1.007825032230
     H           -3.844488662640    -2.496759523314    -0.125209214225     1.007825032230
     H           -1.899896512640    -3.494515603314    -1.831635344225     1.007825032230
     N           -1.602763492640    -1.400894443314    -2.225452374225    14.003074004430
     N           -3.119562612640    -0.619634383314    -0.887418274225    14.003074004430
     C           -0.488228412640    -1.464587443314    -3.177251444225    12.000000000000
     H            0.288331647360    -2.095323493314    -2.749952414225     1.007825032230
     H           -0.845382442640    -1.866422473314    -4.125897514225     1.007825032230
     H           -0.091394382640    -0.461112373314    -3.305165454225     1.007825032230
     C           -3.878437662640     0.342761696686    -0.066323204225    12.000000000000
     H           -4.905151742640    -0.024367333314    -0.006041204225     1.007825032230
     H           -3.871121672640     1.285600766686    -0.611058244225     1.007825032230
     C           -3.254607622640     0.527394706686     1.315615895775    12.000000000000
     H           -3.316545622640    -0.408388363314     1.880100935775     1.007825032230
     H           -2.189705542640     0.735188716686     1.198901885775     1.007825032230
     C           -3.932913672640     1.662025796686     2.085710955775    12.000000000000
     H           -5.003784752640     1.452025776686     2.198853965775     1.007825032230
     H           -3.857315672640     2.584239866686     1.499057915775     1.007825032230
     C           -3.299847622640     1.875869806686     3.461721065775    12.000000000000
     H           -3.778874662640     2.700247876686     3.995586105775     1.007825032230
     H           -3.388725632640     0.978135746686     4.080441105775     1.007825032230
     H           -2.235669542640     2.107284826686     3.366103055775     1.007825032230
     O           -2.169742542640     2.787297876686    -1.078305284225    15.994914619570
     H           -1.539967492640     2.577498856686    -0.369631234225     1.007825032230
     H           -1.596895492640     3.139518906686    -1.768591334225     1.007825032230

Running in c1 symmetry.

Rotational constants: A = 0.00699 B = 0.00508 C = 0.00468 [cm^-1]
Rotational constants: A = 209.67586 B = 152.18703 C = 140.32622 [MHz]
Nuclear repulsion = 3490.146578124098596

Charge = 0
Multiplicity = 1
Electrons = 224
Nalpha = 112
Nbeta = 112

==> Algorithm <==

SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00

==> Primary Basis <==

Basis Set: JUN-CC-PVDZ
Blend: JUN-CC-PVDZ
Number of shells: 263
Number of basis function: 561
Number of Cartesian functions: 587
Spherical Harmonics?: true
Max angular momentum: 2

=> Loading Basis Set <=

Name: (JUN-CC-PVDZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 12, 16-18, 24, 28, 31, 34, 37                entry C          line   146 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 2, 9                                            entry S          line   666 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 3-5, 13-15                                      entry F          line   314 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 6-7, 10-11, 41                                  entry O          line   258 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 8, 22-23                                        entry N          line   202 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 
atoms 19-21, 25-27, 29-30, 32-33, 35-36, 38-40, 42-43 entry H          line    70 file /public1/home/sc50819/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs 

==> Pre-Iterations <==


Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc

 A        561     561       0       0       0       0

Total     561     561     112     112     112       0

==> Integral Setup <==

This is the error message I was looking for. This is not from psi4, but from SLURM. It indicates that SLURM has ended the job prematurely, usually because the job exceeded either a time limit or a memory limit. In addition to telling psi4 to use some amount of memory, you must use the --mem keyword in your sbatch script to tell SLURM to allocate that much memory to the job.

I thought about your reply carefully. I used the -mem keyword in the script. I also specified the memory usage in the input file, but the task still failed in the middle. The calculation of other systems can run normally without additional settings. I wonder if there is a problem with the input file or architecture of this system.
slurm-83849.out:
srun: error: j2516: task 7: Killed
srun: error: j2516: task 11: Killed
srun: error: j2516: task 47: Killed
srun: error: j2516: task 39: Killed
srun: error: j2516: task 17: Killed
srun: error: j2516: task 29: Killed
srun: error: j2516: task 31: Killed
srun: First task exited 60s ago
slurmstepd: error: *** STEP 83849.0 ON j2516 CANCELLED AT 2020-04-06T17:48:54 DUE TO NODE FAILURE, SEE SLURMCTLD LOG FOR DETAILS ***
slurmstepd: error: *** JOB 83849 ON j2516 CANCELLED AT 2020-04-06T17:48:54 DUE TO NODE FAILURE, SEE SLURMCTLD LOG FOR DETAILS ***
srun: error: Node failure on j2516
srun: step:83849.0 tasks 0-6,8-10,12-16,18-28,30,32-38,40-46,48-63: running
srun: step:83849.0 tasks 7,11,17,29,31,39,47: exited abnormally
srun: Terminating job step 83849.0
srun: Force Terminated job step 83849.0

This indicates that there was a problem with the compute nodes that were allocated for the job. It is not a problem with psi4. You should contact whatever group administers the cluster about this problem.