Segfault error using PSI4 in my program

Hi,

I am running docker in LSF with over 300GB memory and >=16 cores using a tinker program for small molecules called Poltype2. I am getting a segfault from memory but the log doesn’t even get past the integral section so not sure.

Psi4 input:

molecule {
0 1
O -6.369787488209 0.758212450846 -0.849627614529
N -3.647767587514 0.346041302745 0.200691612299
N -1.327604539555 -0.306119339874 0.192661838416
N 6.472560499215 -0.715748777872 -0.162786953897
N -6.456741296627 2.588032900937 0.526290718055
N 0.212941995780 1.518418143018 -0.195955613549
N 9.127396724275 -1.347766501451 -0.893422154225
N 0.918049412138 -0.699071851876 0.135965102619
N 2.918384947439 -1.767575968563 0.192627516150
C -4.240385575906 -0.976507119452 0.399016865942
C -4.060331454931 -1.880938101936 -0.830552529452
C -3.644863370919 -1.754399121116 1.602318109537
C -3.998726994183 -3.283850791692 -0.230402943414
C -3.133145719845 -3.076378892798 1.015005804156
C -4.319784306597 1.547087309708 0.029047638009
C -2.306132598550 0.597674995440 0.085771223678
C -2.125794393475 1.984494853804 -0.153998843049
C -3.414472784565 2.574974789601 -0.188498172010
C -5.797694505315 1.575739591234 -0.112301589966
C -0.794736407981 2.386256776881 -0.289908639890
C -0.100274259761 0.218220026783 0.037858170427
C 7.096504336050 -1.962791795426 0.269773854776
C 7.032385997558 -0.280093120332 -1.449533726295
C 8.593618862583 -1.746767901239 0.405369562762
C 8.530068357169 -0.082185546003 -1.308834676670
C 5.059740017727 -0.683544283119 -0.116218947369
C -7.881943380461 2.734800874977 0.281134514848
C -5.936687060937 3.346927343826 1.651086244134
C 2.303577347316 -0.584145388598 0.036803644970
C 4.389853387283 0.541733108711 -0.259966094293
C 4.257203571404 -1.809675880242 0.107182846096
C 3.007874809620 0.608618377077 -0.195174448582
H -5.304337733868 -0.798421641579 0.554574269516
H -4.863438814448 -1.720545771601 -1.554666557249
H -3.106142186194 -1.646994848213 -1.312837084609
H -2.858814986670 -1.187984506441 2.105119708711
H -4.438491566846 -1.941047170607 2.333899504712
H -3.589206486951 -4.025675123925 -0.922849730912
H -5.003300788106 -3.619106059073 0.056711784981
H -3.187640405581 -3.905903874494 1.726787880405
H -2.088900931006 -2.955158582958 0.711997452229
H -3.672171947309 3.608157529994 -0.385721969334
H -0.519848426482 3.424355242060 -0.477450102798
H 6.921191307341 -2.787363824769 -0.442618945793
H 6.674110583103 -2.244185641145 1.239423729973
H 6.559384590650 0.659247663904 -1.744988029897
H 6.836527936256 -1.027738045464 -2.236996002192
H 8.767238168175 -0.994517187654 1.194174278332
H 9.071067943037 -2.683586652446 0.711700161664
H 8.707580966365 0.736362299373 -0.589606128111
H 8.953590609762 0.209989261417 -2.275712612652
H 10.139926453214 -1.245088128324 -0.831072651772
H 0.611479247647 -1.652148311440 0.308855779327
H -8.130390724767 2.225544615434 -0.647589222787
H -8.467607624332 2.296407743343 1.097619338650
H -8.124329593117 3.798421184049 0.204971098484
H -6.555140668020 3.159916080289 2.536758599417
H -4.911990779435 3.051550049424 1.862343950577
H -5.961828833470 4.420021126418 1.433307923659
H 4.965128628871 1.454782689009 -0.393539033033
H 4.691697655612 -2.798016989133 0.228555698618
H 2.476346892183 1.544415213137 -0.298967192883
}
memory 392GB
set_num_threads(16)
psi4_io.set_default_path("/scratch1/fs1/bolton/brian/psi4/Psi4-ribociclib")
set maxiter 500
set freeze_core True
set PROPERTIES_ORIGIN ["COM"]
set cubeprop_tasks ['esp']
set basis aug-cc-pVTZ
E, wfn = properties('mp2',properties=['dipole'],return_wfn=True)
cubeprop(wfn)
fchk(wfn, "ribociclib-esp.fchk")
oeprop(wfn,"GRID_ESP","WIBERG_LOWDIN_INDICES","MULLIKEN_CHARGES")
clean()

rrors for Psi4 step with forrtl: severe (174): SIGSEGV, segmentation fault occurred and here is trace:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
libgdma.so         00007FA8EE65B0DC  for__signal_handl     Unknown  Unknown
libpthread-2.27.s  00007FA8F5D1E980  Unknown               Unknown  Unknown
libc-2.27.so       00007FA8F4FF5C01  fseek                 Unknown  Unknown
core.cpython-38-x  00007FA8F0F65581  _ZN3psi8DFHelper1     Unknown  Unknown
core.cpython-38-x  00007FA8F0FE0610  _ZN3psi8DFHelper1     Unknown  Unknown
core.cpython-38-x  00007FA8F0FE1274  _ZN3psi8DFHelper1     Unknown  Unknown
core.cpython-38-x  00007FA8F121B435  _ZN3psi7MemDFJK13     Unknown  Unknown
core.cpython-38-x  00007FA8F3479548  Unknown               Unknown  Unknown
core.cpython-38-x  00007FA8F34795BB  Unknown               Unknown  Unknown
core.cpython-38-x  00007FA8F3061D69  Unknown               Unknown  Unknown
python3.8          000055EC0CDF0B94  PyCFunction_Call      Unknown  Unknown
python3.8          000055EC0CDFFF2E  _PyObject_MakeTpC     Unknown  Unknown
python3.8          000055EC0CE75E1E  Unknown               Unknown  Unknown
python3.8          000055EC0CE96D23  _PyEval_EvalFrame     Unknown  Unknown
python3.8          000055EC0CE73CF3  _PyEval_EvalCodeW     Unknown  Unknown
python3.8          000055EC0CE75807  Unknown               Unknown  Unknown
python3.8          000055EC0CE93725  _PyEval_EvalFrame     Unknown  Unknown
python3.8          000055EC0CE74F06  _PyFunction_Vecto     Unknown  Unknown
python3.8          000055EC0CE929EB  _PyEval_EvalFrame     Unknown  Unknown
python3.8          000055EC0CE74F06  _PyFunction_Vecto     Unknown  Unknown
python3.8          000055EC0CE929EB  _PyEval_EvalFrame     Unknown  Unknown
python3.8          000055EC0CE73CF3  _PyEval_EvalCodeW     Unknown  Unknown
python3.8          000055EC0CE750D8  _PyFunction_Vecto     Unknown  Unknown
python3.8          000055EC0CDE9DAE  PyObject_Call         Unknown  Unknown
python3.8          000055EC0CE940A8  _PyEval_EvalFrame     Unknown  Unknown
python3.8          000055EC0CE73CF3  _PyEval_EvalCodeW     Unknown  Unknown
python3.8          000055EC0CE750D8  _PyFunction_Vecto     Unknown  Unknown
python3.8          000055EC0CDE9DAE  PyObject_Call         Unknown  Unknown
python3.8          000055EC0CE940A8  _PyEval_EvalFrame     Unknown  Unknown
python3.8          000055EC0CE73CF3  _PyEval_EvalCodeW     Unknown  Unknown
python3.8          000055EC0CE750D8  _PyFunction_Vecto     Unknown  Unknown
python3.8          000055EC0CDE9DAE  PyObject_Call         Unknown  Unknown
python3.8          000055EC0CE940A8  _PyEval_EvalFrame     Unknown  Unknown
python3.8          000055EC0CE73CF3  _PyEval_EvalCodeW     Unknown  Unknown
python3.8          000055EC0CE750D8  _PyFunction_Vecto     Unknown  Unknown
python3.8          000055EC0CE93725  _PyEval_EvalFrame     Unknown  Unknown
python3.8          000055EC0CE73CF3  _PyEval_EvalCodeW     Unknown  Unknown
python3.8          000055EC0CE74D59  PyEval_EvalCodeEx     Unknown  Unknown
python3.8          000055EC0CF19B5B  PyEval_EvalCode       Unknown  Unknown
python3.8          000055EC0CF19BF3  Unknown               Unknown  Unknown
python3.8          000055EC0CF335B3  Unknown               Unknown  Unknown
python3.8          000055EC0CF37E1D  PyRun_StringFlags     Unknown  Unknown
python3.8          000055EC0CF3829F  Unknown               Unknown  Unknown
python3.8          000055EC0CDEDA5B  Unknown               Unknown  Unknown
python3.8          000055EC0CE928CF  _PyEval_EvalFrame     Unknown  Unknown
python3.8          000055EC0CE73CF3  _PyEval_EvalCodeW     Unknown  Unknown
python3.8          000055EC0CE74D59  PyEval_EvalCodeEx     Unknown  Unknown
python3.8          000055EC0CF19B5B  PyEval_EvalCode       Unknown  Unknown
python3.8          000055EC0CF19BF3  Unknown               Unknown  Unknown
python3.8          000055EC0CF335B3  Unknown               Unknown  Unknown
python3.8          000055EC0CF385D2  Unknown               Unknown  Unknown
python3.8          000055EC0CF387B2  PyRun_SimpleFileE     Unknown  Unknown
python3.8          000055EC0CF38D2D  Py_RunMain            Unknown  Unknown
python3.8          000055EC0CF38EE9  Py_BytesMain          Unknown  Unknown
libc-2.27.so       00007FA8F4F8FC87  __libc_start_main     Unknown  Unknown
python3.8          000055EC0CEAC989  Unknown               Unknown  Unknown

Sorry here is the log:


    -----------------------------------------------------------------------
          Psi4: An Open-Source Ab Initio Electronic Structure Package
                               Psi4 1.5 release

                         Git: Rev {HEAD} e9f4d6d


    D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
    M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
    A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
    R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
    J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
    B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
    K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
    F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
    J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

                            Additional Code Authors
    E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
    J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
    P. Verma, M. H. Lechner, and A. Jiang

             Previous Authors, Complete List of Code Contributors,
                       and Citations for Specific Modules
    https://github.com/psi4/psi4/blob/master/codemeta.json
    https://github.com/psi4/psi4/graphs/contributors
    http://psicode.org/psi4manual/master/introduction.html#citing-psifour

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


    Psi4 started on: Tuesday, 17 May 2022 08:19AM

    Process ID: 25
    Host:       compute1-exec-197.ris.wustl.edu
    PSIDATADIR: /opt/conda/envs/amoebamdpoltype/share/psi4
    Memory:     500.0 MiB
    Threads:    1

  ==> Input File <==

--------------------------------------------------------------------------
molecule {
0 1
O -6.369787488209 0.758212450846 -0.849627614529
N -3.647767587514 0.346041302745 0.200691612299
N -1.327604539555 -0.306119339874 0.192661838416
N 6.472560499215 -0.715748777872 -0.162786953897
N -6.456741296627 2.588032900937 0.526290718055
N 0.212941995780 1.518418143018 -0.195955613549
N 9.127396724275 -1.347766501451 -0.893422154225
N 0.918049412138 -0.699071851876 0.135965102619
N 2.918384947439 -1.767575968563 0.192627516150
C -4.240385575906 -0.976507119452 0.399016865942
C -4.060331454931 -1.880938101936 -0.830552529452
C -3.644863370919 -1.754399121116 1.602318109537
C -3.998726994183 -3.283850791692 -0.230402943414
C -3.133145719845 -3.076378892798 1.015005804156
C -4.319784306597 1.547087309708 0.029047638009
C -2.306132598550 0.597674995440 0.085771223678
C -2.125794393475 1.984494853804 -0.153998843049
C -3.414472784565 2.574974789601 -0.188498172010
C -5.797694505315 1.575739591234 -0.112301589966
C -0.794736407981 2.386256776881 -0.289908639890
C -0.100274259761 0.218220026783 0.037858170427
C 7.096504336050 -1.962791795426 0.269773854776
C 7.032385997558 -0.280093120332 -1.449533726295
C 8.593618862583 -1.746767901239 0.405369562762
C 8.530068357169 -0.082185546003 -1.308834676670
C 5.059740017727 -0.683544283119 -0.116218947369
C -7.881943380461 2.734800874977 0.281134514848
C -5.936687060937 3.346927343826 1.651086244134
C 2.303577347316 -0.584145388598 0.036803644970
C 4.389853387283 0.541733108711 -0.259966094293
C 4.257203571404 -1.809675880242 0.107182846096
C 3.007874809620 0.608618377077 -0.195174448582
H -5.304337733868 -0.798421641579 0.554574269516
H -4.863438814448 -1.720545771601 -1.554666557249
H -3.106142186194 -1.646994848213 -1.312837084609
H -2.858814986670 -1.187984506441 2.105119708711
H -4.438491566846 -1.941047170607 2.333899504712
H -3.589206486951 -4.025675123925 -0.922849730912
H -5.003300788106 -3.619106059073 0.056711784981
H -3.187640405581 -3.905903874494 1.726787880405
H -2.088900931006 -2.955158582958 0.711997452229
H -3.672171947309 3.608157529994 -0.385721969334
H -0.519848426482 3.424355242060 -0.477450102798
H 6.921191307341 -2.787363824769 -0.442618945793
H 6.674110583103 -2.244185641145 1.239423729973
H 6.559384590650 0.659247663904 -1.744988029897
H 6.836527936256 -1.027738045464 -2.236996002192
H 8.767238168175 -0.994517187654 1.194174278332
H 9.071067943037 -2.683586652446 0.711700161664
H 8.707580966365 0.736362299373 -0.589606128111
H 8.953590609762 0.209989261417 -2.275712612652
H 10.139926453214 -1.245088128324 -0.831072651772
H 0.611479247647 -1.652148311440 0.308855779327
H -8.130390724767 2.225544615434 -0.647589222787
H -8.467607624332 2.296407743343 1.097619338650
H -8.124329593117 3.798421184049 0.204971098484
H -6.555140668020 3.159916080289 2.536758599417
H -4.911990779435 3.051550049424 1.862343950577
H -5.961828833470 4.420021126418 1.433307923659
H 4.965128628871 1.454782689009 -0.393539033033
H 4.691697655612 -2.798016989133 0.228555698618
H 2.476346892183 1.544415213137 -0.298967192883
}
memory 392GB
set_num_threads(16)
psi4_io.set_default_path("/scratch1/fs1/bolton/brian/psi4/Psi4-ribociclib")
set maxiter 500
set freeze_core True
set PROPERTIES_ORIGIN ["COM"]
set cubeprop_tasks ['esp']
set basis aug-cc-pVTZ
E, wfn = properties('mp2',properties=['dipole'],return_wfn=True)
cubeprop(wfn)
fchk(wfn, "ribociclib-esp.fchk")
oeprop(wfn,"GRID_ESP","WIBERG_LOWDIN_INDICES","MULLIKEN_CHARGES")
clean()
--------------------------------------------------------------------------

  Memory set to 365.078 GiB by Python driver.
  Threads set to 16 by Python driver.
    SCF Algorithm Type (re)set to DF.

*** tstart() called on compute1-exec-197.ris.wustl.edu
*** at Tue May 17 08:19:25 2022

   => Loading Basis Set <=

    Name: AUG-CC-PVTZ
    Role: ORBITAL
    Keyword: BASIS
    atoms 1     entry O          line   331 file /opt/conda/envs/amoebamdpoltype/share/psi4/basis/aug-cc-pvtz.gbs
    atoms 2-9   entry N          line   285 file /opt/conda/envs/amoebamdpoltype/share/psi4/basis/aug-cc-pvtz.gbs
    atoms 10-32 entry C          line   239 file /opt/conda/envs/amoebamdpoltype/share/psi4/basis/aug-cc-pvtz.gbs
    atoms 33-62 entry H          line    40 file /opt/conda/envs/amoebamdpoltype/share/psi4/basis/aug-cc-pvtz.gbs


         ---------------------------------------------------------
                                   SCF
               by Justin Turney, Rob Parrish, Andy Simmonett
                          and Daniel G. A. Smith
                              RHF Reference
                       16 Threads, 373840 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass
    ------------   -----------------  -----------------  -----------------  -----------------
         O           -6.369787488209     0.758212450846    -0.849627614529    15.994914619570
         N           -3.647767587514     0.346041302745     0.200691612299    14.003074004430
         N           -1.327604539555    -0.306119339874     0.192661838416    14.003074004430
         N            6.472560499215    -0.715748777872    -0.162786953897    14.003074004430
         N           -6.456741296627     2.588032900937     0.526290718055    14.003074004430
         N            0.212941995780     1.518418143018    -0.195955613549    14.003074004430
         N            9.127396724275    -1.347766501451    -0.893422154225    14.003074004430
         N            0.918049412138    -0.699071851876     0.135965102619    14.003074004430
         N            2.918384947439    -1.767575968563     0.192627516150    14.003074004430
         C           -4.240385575906    -0.976507119452     0.399016865942    12.000000000000
         C           -4.060331454931    -1.880938101936    -0.830552529452    12.000000000000
         C           -3.644863370919    -1.754399121116     1.602318109537    12.000000000000
         C           -3.998726994183    -3.283850791692    -0.230402943414    12.000000000000
         C           -3.133145719845    -3.076378892798     1.015005804156    12.000000000000
         C           -4.319784306597     1.547087309708     0.029047638009    12.000000000000
         C           -2.306132598550     0.597674995440     0.085771223678    12.000000000000
         C           -2.125794393475     1.984494853804    -0.153998843049    12.000000000000
         C           -3.414472784565     2.574974789601    -0.188498172010    12.000000000000
         C           -5.797694505315     1.575739591234    -0.112301589966    12.000000000000
         C           -0.794736407981     2.386256776881    -0.289908639890    12.000000000000
         C           -0.100274259761     0.218220026783     0.037858170427    12.000000000000
         C            7.096504336050    -1.962791795426     0.269773854776    12.000000000000
         C            7.032385997558    -0.280093120332    -1.449533726295    12.000000000000
         C            8.593618862583    -1.746767901239     0.405369562762    12.000000000000
         C            8.530068357169    -0.082185546003    -1.308834676670    12.000000000000
         C            5.059740017727    -0.683544283119    -0.116218947369    12.000000000000
         C           -7.881943380461     2.734800874977     0.281134514848    12.000000000000
         C           -5.936687060937     3.346927343826     1.651086244134    12.000000000000
         C            2.303577347316    -0.584145388598     0.036803644970    12.000000000000
         C            4.389853387283     0.541733108711    -0.259966094293    12.000000000000
         C            4.257203571404    -1.809675880242     0.107182846096    12.000000000000
         C            3.007874809620     0.608618377077    -0.195174448582    12.000000000000
         H           -5.304337733868    -0.798421641579     0.554574269516     1.007825032230
         H           -4.863438814448    -1.720545771601    -1.554666557249     1.007825032230
         H           -3.106142186194    -1.646994848213    -1.312837084609     1.007825032230
         H           -2.858814986670    -1.187984506441     2.105119708711     1.007825032230
         H           -4.438491566846    -1.941047170607     2.333899504712     1.007825032230
         H           -3.589206486951    -4.025675123925    -0.922849730912     1.007825032230
         H           -5.003300788106    -3.619106059073     0.056711784981     1.007825032230
         H           -3.187640405581    -3.905903874494     1.726787880405     1.007825032230
         H           -2.088900931006    -2.955158582958     0.711997452229     1.007825032230
         H           -3.672171947309     3.608157529994    -0.385721969334     1.007825032230
         H           -0.519848426482     3.424355242060    -0.477450102798     1.007825032230
         H            6.921191307341    -2.787363824769    -0.442618945793     1.007825032230
         H            6.674110583103    -2.244185641145     1.239423729973     1.007825032230
         H            6.559384590650     0.659247663904    -1.744988029897     1.007825032230
         H            6.836527936256    -1.027738045464    -2.236996002192     1.007825032230
         H            8.767238168175    -0.994517187654     1.194174278332     1.007825032230
         H            9.071067943037    -2.683586652446     0.711700161664     1.007825032230
         H            8.707580966365     0.736362299373    -0.589606128111     1.007825032230
         H            8.953590609762     0.209989261417    -2.275712612652     1.007825032230
         H           10.139926453214    -1.245088128324    -0.831072651772     1.007825032230
         H            0.611479247647    -1.652148311440     0.308855779327     1.007825032230
         H           -8.130390724767     2.225544615434    -0.647589222787     1.007825032230
         H           -8.467607624332     2.296407743343     1.097619338650     1.007825032230
         H           -8.124329593117     3.798421184049     0.204971098484     1.007825032230
         H           -6.555140668020     3.159916080289     2.536758599417     1.007825032230
         H           -4.911990779435     3.051550049424     1.862343950577     1.007825032230
         H           -5.961828833470     4.420021126418     1.433307923659     1.007825032230
         H            4.965128628871     1.454782689009    -0.393539033033     1.007825032230
         H            4.691697655612    -2.798016989133     0.228555698618     1.007825032230
         H            2.476346892183     1.544415213137    -0.298967192883     1.007825032230

  Running in c1 symmetry.

  Rotational constants: A =      0.01302  B =      0.00143  C =      0.00133 [cm^-1]
  Rotational constants: A =    390.35489  B =     42.96084  C =     39.81526 [MHz]
  Nuclear repulsion = 3072.799408271997891

  Charge       = 0
  Multiplicity = 1
  Electrons    = 232
  Nalpha       = 116
  Nbeta        = 116

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-10
  Density threshold  = 1.00e-10
  Integral threshold = 1.00e-12

  ==> Primary Basis <==

  Basis Set: AUG-CC-PVTZ
    Blend: AUG-CC-PVTZ
    Number of shells: 718
    Number of basis functions: 2162
    Number of Cartesian functions: 2510
    Spherical Harmonics?: true
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (AUG-CC-PVTZ AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1     entry O          line   286 file /opt/conda/envs/amoebamdpoltype/share/psi4/basis/aug-cc-pvtz-jkfit.gbs
    atoms 2-9   entry N          line   224 file /opt/conda/envs/amoebamdpoltype/share/psi4/basis/aug-cc-pvtz-jkfit.gbs
    atoms 10-32 entry C          line   162 file /opt/conda/envs/amoebamdpoltype/share/psi4/basis/aug-cc-pvtz-jkfit.gbs
    atoms 33-62 entry H          line    70 file /opt/conda/envs/amoebamdpoltype/share/psi4/basis/aug-cc-pvtz-jkfit.gbs

  ==> Integral Setup <==