PSIO Error during ADC(2)

#1

Hello!

I ran the ADC(2) test cases and had no issue.

I am now trying to run an ADC(2) calculation on a 31-atom molecule at a conical intersection (structure 3 from this paper, where it was found using ADC(2) with Turbomole). I am running it on a 16-core node, with 870 GB scratch and 64 GB RAM. I’ve set the PSI_SCRATCH to the appropriate folder.

This is my output:

-----------------------------------------------------------------------
      Psi4: An Open-Source Ab Initio Electronic Structure Package
                           Psi4 1.4a1.dev75 

                     Git: Rev {master} 73351f5 


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: Wednesday, 10 April 2019 02:48PM

Process ID: 7130
Host:       r11n32.lisa.surfsara.nl
PSIDATADIR: /home/mparadiz/opt/psi4/share/psi4
Memory:     500.0 MiB
Threads:    15

  ==> Input File <==

--------------------------------------------------------------------------
#! ADC/def-2SVP on BODIPY-Phe  

molecule bodphe {
0 1       
N          0.07895        0.63049        2.21156
N          0.40701       -1.77253        2.18386
C          0.85975       -1.61894        0.87368
C          1.93462       -2.51476        0.66009
C          0.25153       -0.54266        0.07529
C          0.60747        0.60802        0.92030
C          1.47746        1.72071        0.77028
C          1.38234        2.45311        1.95195
C          2.07438       -3.24863        1.84094
C          0.53652        1.71840        2.84134
C          1.13424       -2.73093        2.77791
H          2.76916       -4.06657        2.02914
H          0.98002       -2.99119        3.82431
H          2.46553       -2.64393       -0.28198
H         -0.76107        1.52726       -1.36025
C         -0.87740        0.55157       -1.84231
C         -0.42668       -0.61486       -1.17553
C         -0.59367       -1.86931       -1.81442
H         -0.24902       -2.77578       -1.30769
C         -1.18278       -1.94632       -3.07591
H         -1.30041       -2.92327       -3.55316
C         -1.60723       -0.78659       -3.74115
H         -2.04665       -0.85123       -4.73942
C         -1.45720        0.45654       -3.10859
H         -1.78685        1.36634       -3.61791
B         -0.55985       -0.69534        2.82439
F         -0.40573       -0.68314        4.19154
H          0.27433        1.92595        3.87885
H          1.84952        3.41187        2.17639
H          2.03049        1.96835       -0.13399
F         -1.84936       -0.86321        2.39539
symmetry c1    
}


set {
reference rhf
basis def2-svp
freeze_core true
guess auto 
roots_per_irrep [2]   
}

ref_energy = -906.2735763050857258 
adc_energy = energy('adc')
--------------------------------------------------------------------------

*** tstart() called on r11n32.lisa.surfsara.nl
*** at Wed Apr 10 14:48:14 2019

   => Loading Basis Set <=

Name: DEF2-SVP
Role: ORBITAL
Keyword: BASIS
atoms 1-2                          entry N          line   110 file /home/mparadiz/opt/psi4/share/psi4/basis/def2-svp.gbs 
atoms 3-11, 16-18, 20, 22, 24      entry C          line    90 file /home/mparadiz/opt/psi4/share/psi4/basis/def2-svp.gbs 
atoms 12-15, 19, 21, 23, 25, 28-30 entry H          line    15 file /home/mparadiz/opt/psi4/share/psi4/basis/def2-svp.gbs 
atoms 26                           entry B          line    70 file /home/mparadiz/opt/psi4/share/psi4/basis/def2-svp.gbs 
atoms 27, 31                       entry F          line   150 file /home/mparadiz/opt/psi4/share/psi4/basis/def2-svp.gbs 


     ---------------------------------------------------------
                               SCF
           by Justin Turney, Rob Parrish, Andy Simmonett
                      and Daniel G. A. Smith
                          RHF Reference
                   15 Threads,    500 MiB Core
     ---------------------------------------------------------

  ==> Geometry <==

Molecular point group: c1
Full point group: C1

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

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     N            0.036366459153     1.225424020708     1.502410875907    14.003074004430
     N            0.364426459153    -1.177595979292     1.474710875907    14.003074004430
     C            0.817166459153    -1.024005979292     0.164530875907    12.000000000000
     C            1.892036459153    -1.919825979292    -0.049059124093    12.000000000000
     C            0.208946459153     0.052274020708    -0.633859124093    12.000000000000
     C            0.564886459153     1.202954020708     0.211150875907    12.000000000000
     C            1.434876459153     2.315644020708     0.061130875907    12.000000000000
     C            1.339756459153     3.048044020708     1.242800875907    12.000000000000
     C            2.031796459153    -2.653695979292     1.131790875907    12.000000000000
     C            0.493936459153     2.313334020708     2.132190875907    12.000000000000
     C            1.091656459153    -2.135995979292     2.068760875907    12.000000000000
     H            2.726576459153    -3.471635979292     1.319990875907     1.007825032230
     H            0.937436459153    -2.396255979292     3.115160875907     1.007825032230
     H            2.422946459153    -2.048995979292    -0.991129124093     1.007825032230
     H           -0.803653540847     2.122194020708    -2.069399124093     1.007825032230
     C           -0.919983540847     1.146504020708    -2.551459124093    12.000000000000
     C           -0.469263540847    -0.019925979292    -1.884679124093    12.000000000000
     C           -0.636253540847    -1.274375979292    -2.523569124093    12.000000000000
     H           -0.291603540847    -2.180845979292    -2.016839124093     1.007825032230
     C           -1.225363540847    -1.351385979292    -3.785059124093    12.000000000000
     H           -1.342993540847    -2.328335979292    -4.262309124093     1.007825032230
     C           -1.649813540847    -0.191655979292    -4.450299124093    12.000000000000
     H           -2.089233540847    -0.256295979292    -5.448569124093     1.007825032230
     C           -1.499783540847     1.051474020708    -3.817739124093    12.000000000000
     H           -1.829433540847     1.961274020708    -4.327059124093     1.007825032230
     B           -0.602433540847    -0.100405979292     2.115240875907    11.009305360000
     F           -0.448313540847    -0.088205979292     3.482390875907    18.998403162730
     H            0.231746459153     2.520884020708     3.169700875907     1.007825032230
     H            1.806936459153     4.006804020708     1.467240875907     1.007825032230
     H            1.987906459153     2.563284020708    -0.843139124093     1.007825032230
     F           -1.891943540847    -0.268275979292     1.686240875907    18.998403162730

  Running in c1 symmetry.

  Rotational constants: A =      0.01810  B =      0.00940  C =      0.00787 [cm^-1]
  Rotational constants: A =    542.73614  B =    281.80955  C =    235.79376 [MHz]
  Nuclear repulsion = 1475.944839563692085

  Charge       = 0
  Multiplicity = 1
  Electrons    = 138
  Nalpha       = 69
  Nbeta        = 69

  ==> Algorithm <==

  SCF Algorithm Type is PK.
  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: DEF2-SVP
Blend: DEF2-SVP
Number of shells: 153
Number of basis function: 335
Number of Cartesian functions: 355
Spherical Harmonics?: true
Max angular momentum: 2

  ==> Pre-Iterations <==

   -------------------------------------------------------
Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
 A        335     335       0       0       0       0
   -------------------------------------------------------
Total     335     335      69      69      69       0
   -------------------------------------------------------

  ==> Integral Setup <==

  Using integral reordering PK algorithm.
  Sizing the integral batches needed.
  Building batch lookup table.
   Calculation information:
  Number of atoms:                  31
  Number of AO shells:             153
  Number of primitives:            295
  Number of atomic orbitals:       355
  Number of basis functions:       335

  Integral cutoff                 1.00e-12
  Number of threads:                15

	Batch   1 pq = [       0,    9405] index = [             0,44231715] size =     44231715
	Batch   2 pq = [    9405,   13301] index = [      44231715,88464951] size =     44233236
	Batch   3 pq = [   13301,   16290] index = [      88464951,132690195] size =     44225244
	Batch   4 pq = [   16290,   18810] index = [     132690195,176917455] size =     44227260
	Batch   5 pq = [   18810,   21030] index = [     176917455,221140965] size =     44223510
	Batch   6 pq = [   21030,   23037] index = [     221140965,265363203] size =     44222238
	Batch   7 pq = [   23037,   24883] index = [     265363203,309594286] size =     44231083
	Batch   8 pq = [   24883,   26601] index = [     309594286,353819901] size =     44225615
	Batch   9 pq = [   26601,   28214] index = [     353819901,398029005] size =     44209104
	Batch  10 pq = [   28214,   29740] index = [     398029005,442248670] size =     44219665
	Batch  11 pq = [   29740,   31191] index = [     442248670,486454836] size =     44206166
	Batch  12 pq = [   31191,   32578] index = [     486454836,530679331] size =     44224495
	Batch  13 pq = [   32578,   33908] index = [     530679331,574893186] size =     44213855
	Batch  14 pq = [   33908,   35188] index = [     574893186,619115266] size =     44222080
	Batch  15 pq = [   35188,   36423] index = [     619115266,663335676] size =     44220410
	Batch  16 pq = [   36423,   37617] index = [     663335676,707538153] size =     44202477
	Batch  17 pq = [   37617,   38775] index = [     707538153,751769700] size =     44231547
	Batch  18 pq = [   38775,   39899] index = [     751769700,795985050] size =     44215350
	Batch  19 pq = [   39899,   40992] index = [     795985050,840192528] size =     44207478
	Batch  20 pq = [   40992,   42057] index = [     840192528,884416653] size =     44224125
	Batch  21 pq = [   42057,   43095] index = [     884416653,928611060] size =     44194407
	Batch  22 pq = [   43095,   44109] index = [     928611060,972823995] size =     44212935
	Batch  23 pq = [   44109,   45100] index = [     972823995,1017027550] size =     44203555
	Batch  24 pq = [   45100,   46070] index = [    1017027550,1061245485] size =     44217935
	Batch  25 pq = [   46070,   47020] index = [    1061245485,1105463710] size =     44218225
	Batch  26 pq = [   47020,   47951] index = [    1105463710,1149673176] size =     44209466
	Batch  27 pq = [   47951,   48864] index = [    1149673176,1193869680] size =     44196504
	Batch  28 pq = [   48864,   49761] index = [    1193869680,1238103441] size =     44233761
	Batch  29 pq = [   49761,   50642] index = [    1238103441,1282331403] size =     44227962
	Batch  30 pq = [   50642,   51508] index = [    1282331403,1326562786] size =     44231383
	Batch  31 pq = [   51508,   52359] index = [    1326562786,1370758620] size =     44195834
	Batch  32 pq = [   52359,   53197] index = [    1370758620,1414987003] size =     44228383
	Batch  33 pq = [   53197,   54022] index = [    1414987003,1459215253] size =     44228250
	Batch  34 pq = [   54022,   54834] index = [    1459215253,1503411195] size =     44195942
	Batch  35 pq = [   54834,   55634] index = [    1503411195,1547598795] size =     44187600
	Batch  36 pq = [   55634,   56280] index = [    1547598795,1583747340] size =     36148545
  Task number: 2149
  Buffer size: 737280
  Buffer per thread: 2
  We computed 218272912 shell quartets total.
  Whereas there are 69401871 unique shell quartets.
   214.51 percent of shell quartets recomputed by reordering.

  ==> DiskJK: Disk-Based J/K Matrices <==

J tasked:                  Yes
K tasked:                  Yes
wK tasked:                  No
Memory [MiB]:              375
Schwarz Cutoff:          1E-12

OpenMP threads:             15

  Minimum eigenvalue in the overlap matrix is 3.1138133616E-04.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @RHF iter SAD:  -905.62060376632974   -9.05621e+02   0.00000e+00 
   @RHF iter   1:  -905.96757778325730   -3.46974e-01   2.12515e-03 DIIS
   @RHF iter   2:  -906.20439742755195   -2.36820e-01   1.14166e-03 DIIS
   @RHF iter   3:  -906.26540539541907   -6.10080e-02   3.32876e-04 DIIS
   @RHF iter   4:  -906.27235242269410   -6.94703e-03   1.55561e-04 DIIS
   @RHF iter   5:  -906.27399611746091   -1.64369e-03   2.51985e-05 DIIS
   @RHF iter   6:  -906.27411245791745   -1.16340e-04   1.32001e-05 DIIS
   @RHF iter   7:  -906.27415405194654   -4.15940e-05   5.47906e-06 DIIS
   @RHF iter   8:  -906.27416572133859   -1.16694e-05   2.17353e-06 DIIS
   @RHF iter   9:  -906.27416726031061   -1.53897e-06   9.50013e-07 DIIS
   @RHF iter  10:  -906.27416759394782   -3.33637e-07   4.97424e-07 DIIS
   @RHF iter  11:  -906.27416770786647   -1.13919e-07   2.32197e-07 DIIS
   @RHF iter  12:  -906.27416772738411   -1.95176e-08   1.04244e-07 DIIS
   @RHF iter  13:  -906.27416773097150   -3.58739e-09   4.57817e-08 DIIS
   @RHF iter  14:  -906.27416773178106   -8.09564e-10   2.42387e-08 DIIS
   @RHF iter  15:  -906.27416773207540   -2.94335e-10   1.49424e-08 DIIS
   @RHF iter  16:  -906.27416773223035   -1.54955e-10   1.00535e-08 DIIS
   @RHF iter  17:  -906.27416773233767   -1.07320e-10   5.58803e-09 DIIS
  Energy and wave function converged.


  ==> Post-Iterations <==

Orbital Energies [Eh]
---------------------

Doubly Occupied:                                                      

   1A    -26.223152     2A    -26.222561     3A    -15.580394  
   4A    -15.578102     5A    -11.368308     6A    -11.310520  
   7A    -11.308112     8A    -11.307078     9A    -11.301088  
  10A    -11.286588    11A    -11.286104    12A    -11.275682  
  13A    -11.272499    14A    -11.267029    15A    -11.262606  
  16A    -11.242306    17A    -11.239038    18A    -11.217922  
  19A    -11.214887    20A     -7.680253    21A     -1.531709  
  22A     -1.500417    23A     -1.292774    24A     -1.258791  
  25A     -1.202870    26A     -1.120091    27A     -1.056870  
  28A     -1.041539    29A     -1.036577    30A     -1.021495  
  31A     -0.952569    32A     -0.918167    33A     -0.870968  
  34A     -0.848196    35A     -0.804123    36A     -0.782664  
  37A     -0.762078    38A     -0.755998    39A     -0.753658  
  40A     -0.725408    41A     -0.714118    42A     -0.710079  
  43A     -0.681758    44A     -0.675601    45A     -0.656205  
  46A     -0.640048    47A     -0.637306    48A     -0.632829  
  49A     -0.614517    50A     -0.597191    51A     -0.592764  
  52A     -0.581179    53A     -0.571142    54A     -0.567388  
  55A     -0.565498    56A     -0.551935    57A     -0.549259  
  58A     -0.547990    59A     -0.544389    60A     -0.540050  
  61A     -0.525579    62A     -0.520193    63A     -0.491492  
  64A     -0.420548    65A     -0.386441    66A     -0.363059  
  67A     -0.339356    68A     -0.322279    69A     -0.254895  

Virtual:                                                              

  70A     -0.037505    71A      0.086705    72A      0.112123  
  73A      0.154658    74A      0.169101    75A      0.192620  
  76A      0.201052    77A      0.208970    78A      0.212653  
  79A      0.217501    80A      0.221719    81A      0.236065  
  82A      0.236717    83A      0.245820    84A      0.250016  
  85A      0.256966    86A      0.260765    87A      0.264810  
  88A      0.303153    89A      0.319110    90A      0.336452  
  91A      0.364361    92A      0.365997    93A      0.382236  
  94A      0.386523    95A      0.396031    96A      0.400907  
  97A      0.409707    98A      0.417640    99A      0.421218  
 100A      0.433729   101A      0.451781   102A      0.467404  
 103A      0.472682   104A      0.487711   105A      0.507095  
 106A      0.515534   107A      0.521510   108A      0.526331  
 109A      0.542655   110A      0.568628   111A      0.576713  
 112A      0.578949   113A      0.583394   114A      0.585103  
 115A      0.590755   116A      0.601574   117A      0.609334  
 118A      0.625947   119A      0.641442   120A      0.642863  
 121A      0.647476   122A      0.649586   123A      0.651558  
 124A      0.661913   125A      0.699889   126A      0.713202  
 127A      0.715699   128A      0.723593   129A      0.726647  
 130A      0.736398   131A      0.741795   132A      0.755288  
 133A      0.759747   134A      0.772836   135A      0.776166  
 136A      0.788604   137A      0.805482   138A      0.819755  
 139A      0.831554   140A      0.835438   141A      0.849189  
 142A      0.855004   143A      0.857334   144A      0.864073  
 145A      0.867705   146A      0.873414   147A      0.878125  
 148A      0.884892   149A      0.891214   150A      0.899482  
 151A      0.903954   152A      0.921137   153A      0.925138  
 154A      0.932431   155A      0.933714   156A      0.943118  
 157A      0.945424   158A      0.965623   159A      0.970017  
 160A      0.981616   161A      1.002721   162A      1.006311  
 163A      1.010815   164A      1.023562   165A      1.031590  
 166A      1.044834   167A      1.050827   168A      1.074716  
 169A      1.096899   170A      1.105892   171A      1.135735  
 172A      1.138270   173A      1.165986   174A      1.170592  
 175A      1.206381   176A      1.217332   177A      1.243375  
 178A      1.263717   179A      1.281195   180A      1.296899  
 181A      1.302764   182A      1.334463   183A      1.340501  
 184A      1.381047   185A      1.389616   186A      1.397804  
 187A      1.406537   188A      1.444577   189A      1.447642  
 190A      1.452544   191A      1.459840   192A      1.468454  
 193A      1.484302   194A      1.486454   195A      1.495467  
 196A      1.497397   197A      1.506790   198A      1.514067  
 199A      1.527625   200A      1.530551   201A      1.553283  
 202A      1.577823   203A      1.590745   204A      1.622264  
 205A      1.659923   206A      1.662741   207A      1.670068  
 208A      1.712005   209A      1.732029   210A      1.771823  
 211A      1.789519   212A      1.799529   213A      1.826513  
 214A      1.844763   215A      1.854480   216A      1.879876  
 217A      1.883251   218A      1.890216   219A      1.907436  
 220A      1.913513   221A      1.922464   222A      1.937833  
 223A      1.942808   224A      1.956248   225A      1.965673  
 226A      1.975820   227A      1.983878   228A      1.990095  
 229A      1.995118   230A      1.998506   231A      2.002219  
 232A      2.005579   233A      2.009196   234A      2.036403  
 235A      2.049869   236A      2.051897   237A      2.061889  
 238A      2.073089   239A      2.092190   240A      2.101978  
 241A      2.112337   242A      2.128627   243A      2.140631  
 244A      2.157804   245A      2.179396   246A      2.185176  
 247A      2.190603   248A      2.200664   249A      2.217654  
 250A      2.228323   251A      2.231926   252A      2.233100  
 253A      2.238172   254A      2.247853   255A      2.258782  
 256A      2.282673   257A      2.290050   258A      2.304551  
 259A      2.311863   260A      2.324845   261A      2.362896  
 262A      2.367922   263A      2.377059   264A      2.386457  
 265A      2.406179   266A      2.422047   267A      2.430870  
 268A      2.472376   269A      2.479681   270A      2.491757  
 271A      2.497231   272A      2.542820   273A      2.551502  
 274A      2.569770   275A      2.579675   276A      2.583980  
 277A      2.601815   278A      2.605525   279A      2.612227  
 280A      2.642557   281A      2.647580   282A      2.660228  
 283A      2.675436   284A      2.696760   285A      2.705467  
 286A      2.745734   287A      2.825886   288A      2.848328  
 289A      2.855145   290A      2.860181   291A      2.893078  
 292A      2.912305   293A      2.919787   294A      2.957846  
 295A      2.988916   296A      2.992824   297A      3.002785  
 298A      3.020491   299A      3.024122   300A      3.035419  
 301A      3.038849   302A      3.057604   303A      3.067639  
 304A      3.069747   305A      3.078337   306A      3.118352  
 307A      3.161957   308A      3.163802   309A      3.177815  
 310A      3.224898   311A      3.232292   312A      3.297467  
 313A      3.312353   314A      3.334523   315A      3.345140  
 316A      3.398423   317A      3.439231   318A      3.506363  
 319A      3.510972   320A      3.529577   321A      3.534467  
 322A      3.558523   323A      3.594243   324A      3.602072  
 325A      3.656214   326A      3.711109   327A      3.752561  
 328A      3.801872   329A      3.831207   330A      3.861174  
 331A      3.948456   332A      3.957567   333A      4.033272  
 334A      4.225656   335A      4.252123  

Final Occupation by Irrep:
          A 
DOCC [    69 ]

  @RHF Final Energy:  -906.27416773233767

   => Energetics <=

Nuclear Repulsion Energy =           1475.9448395636920850
One-Electron Energy =               -4171.4854643156459133
Two-Electron Energy =                1789.2664570196163822
Total Energy =                       -906.2741677323376734

Computation Completed


Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
 X:     6.3028      Y:     0.8932      Z:   -17.1073

  Electronic Dipole Moment: [e a0]
 X:    -6.1040      Y:    -0.9059      Z:    13.5292

  Dipole Moment: [e a0]
 X:     0.1987      Y:    -0.0127      Z:    -3.5782     Total:     3.5837

  Dipole Moment: [D]
 X:     0.5051      Y:    -0.0322      Z:    -9.0948     Total:     9.1089


*** tstop() called on r11n32.lisa.surfsara.nl at Wed Apr 10 15:12:49 2019
Module time:
	user time   =   14820.37 seconds =     247.01 minutes
	system time =     312.16 seconds =       5.20 minutes
	total time  =       1475 seconds =      24.58 minutes
Total time:
	user time   =   14820.37 seconds =     247.01 minutes
	system time =     312.16 seconds =       5.20 minutes
	total time  =       1475 seconds =      24.58 minutes
 MINTS: Wrapper to libmints.
   by Justin Turney

   Calculation information:
  Number of threads:                15
  Number of atoms:                  31
  Number of AO shells:             153
  Number of SO shells:             153
  Number of primitives:            295
  Number of atomic orbitals:       355
  Number of basis functions:       335

  Number of irreps:                  1
  Integral cutoff                 0.00e+00
  Number of functions per irrep: [ 335 ]

 OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
     stored in file 35.

  Computing two-electron integrals...done
  Computed 1583677231 non-zero two-electron integrals.
    Stored in file 33.


*** tstart() called on r11n32.lisa.surfsara.nl
*** at Wed Apr 10 15:16:20 2019


	****************************************
	                 A D C                  
	 An Algebraic-Diagrammatic Construction 
	 based on direct-product decomposition  
	             Masaaki Saitow             
	****************************************



	Irrep  Core  Docc  Socc  aOcc  aVir  bOcc  bVir  FVir
	*****************************************************
	   A    20    69     0    49   266    49   266     0
	*****************************************************

	==> Input Parameters <==
	NEWTON_CONV = 1e-07, NORM_TOL = 1e-06
	POLE_MAX    =  20, SEM_MAX  =  30

	NXS           = 13034
	NXS_PER_IRREP = [ 13034 ]

	==> Transforming (OV|OV) Integrals <==
	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (nn|nn) nbuckets = 49
	Transforming the one-electron integrals and constructing Fock matrices
	Starting first half-transformation.
	Sorting half-transformed integrals.
	First half integral transformation complete.
	Starting second half-transformation.
	Two-electron integral transformation complete.

	==> Transforming (OO|VV) Integrals <==
	Starting first half-transformation.
	Sorting half-transformed integrals.
	First half integral transformation complete.
	Starting second half-transformation.
	Two-electron integral transformation complete.

	==> Transforming (OV|OO) Integrals <==
	Starting first half-transformation.
	Sorting half-transformed integrals.
	First half integral transformation complete.
	Starting second half-transformation.
	Two-electron integral transformation complete.

	==> Transforming (OV|VV) Integrals <==
	Starting first half-transformation.
	Sorting half-transformed integrals.
	First half integral transformation complete.
	Starting second half-transformation.
	Two-electron integral transformation complete.

Traceback (most recent call last):
  File "/home/mparadiz/opt/psi4/bin/psi4", line 287, in <module>
exec(content)
  File "<string>", line 61, in <module>
  File "/home/mparadiz/opt/psi4/lib/psi4/driver/driver.py", line 561, in energy
wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
  File "/home/mparadiz/opt/psi4/lib/psi4/driver/procrouting/proc.py", line 3006, in run_adc
return core.adc(ref_wfn)

RuntimeError: 
Fatal Error: PSIO Error
Error occurred in file: /home/mparadiz/install/psi4/psi4/src/psi4/libpsio/error.cc on line: 128
The most recent 5 function calls were:

psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, char const*, int)
psi::PSIO::read(unsigned long, char const*, char*, unsigned long, psi::psio_address, psi::psio_address*)
psi::DPD::file4_mat_irrep_rd_block(psi::dpdfile4*, int, int, int)



Printing out the relevant lines from the Psithon --> Python processed input file:
core.set_global_option("BASIS", "def2-svp")
core.set_global_option("FREEZE_CORE", "true")
core.set_global_option("GUESS", "auto")
core.set_global_option("ROOTS_PER_IRREP", [2])
ref_energy = -906.2735763050857258 
--> adc_energy = energy('adc')

Psi4 stopped on: Wednesday, 10 April 2019 03:57PM
Psi4 wall time for execution: 1:09:34.44

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.

And this is the SLURM output:

Psi4 running on 1 nodes
Psi4 running 15 OpenMP threads.
Nodelist:
Work directory: /scratch
Current directory: /scratch
PSIO_ERROR: Can't find TOC Entry MO Ints V1243)
PSIO_ERROR: unit = 61, errval = 13
PSIO_ERROR: 13 (no such TOC entry)
Traceback (most recent call last):
  File "/home/mparadiz/opt/psi4/bin/psi4", line 287, in <module>
    exec(content)
  File "<string>", line 61, in <module>
  File "/home/mparadiz/opt/psi4/lib/psi4/driver/driver.py", line 561, in energy
    wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
  File "/home/mparadiz/opt/psi4/lib/psi4/driver/procrouting/proc.py", line 3006, in run_adc
    return core.adc(ref_wfn)

RuntimeError: 
Fatal Error: PSIO Error
Error occurred in file: /home/mparadiz/install/psi4/psi4/src/psi4/libpsio/error.cc on line: 128
The most recent 5 function calls were:

psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, char const*, int)
psi::PSIO::read(unsigned long, char const*, char*, unsigned long, psi::psio_address, psi::psio_address*)
psi::DPD::file4_mat_irrep_rd_block(psi::dpdfile4*, int, int, int)


Printing out the relevant lines from the Psithon --> Python processed input file:
    core.set_global_option("BASIS", "def2-svp")
    core.set_global_option("FREEZE_CORE", "true")
    core.set_global_option("GUESS", "auto")
    core.set_global_option("ROOTS_PER_IRREP", [2])
    ref_energy = -906.2735763050857258 
--> adc_energy = energy('adc')

At first I thought I was running out of disk space, but I have checked and it crashes when it uses up 10% of disk capacity (~87 GB).

I would really appreaciate some help!

Thank you,
Max

0 Likes

#2

PSIO memory errors are notoriously hard to debug, but Can't find TOC Entry MO Ints V1243 does not look like a memory issue to me. Thanks for the report. I’ll add this to the issue tracker.

Unfortunately, it may be some time before this gets addressed. The developer who put in the ADC(2) code hasn’t been involved in Psi for a while, and I don’t think anybody else knows the ADC code at present.

0 Likes

#3

Thank you. I was unable to solve the problem after some experimenting. If I freeze enough virtual orbitals (220) the calculation does run “successfully”.

0 Likes

#4

Ouch.

As a status update, one of our developers found what looks like a typo in the code. Fixing that lets your computation run, but we can’t be sure if it’s the right fix. Normally we’d test against another code, but we were disagreeing with other codes even before. (See here for the report of disagreement between Psi’s ADC and other codes.)

0 Likes