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
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==> 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