Dear all,
i am trying to optimise a few small molecules, the largest being glycine, some of then being polyradicals, using Psi4 and preferably OO-MP2.5 with an ROHF reference. The OMP2.5 example from the test suite runs perfectly fine. Both the original example crash when increasing the basis set to cc-pV5Z, as well as my glycine calculations crashes with cc-pVTZ. Inputfile below:
memory 100 Gb
molecule Glycine {
0 1
N 1.93070 0.08960 -0.03440
C 0.76110 -0.79880 -0.00800
C -0.49840 0.02880 -0.00510
O -0.42880 1.23490 -0.02310
O -1.69750 -0.57400 0.01760
H 1.90950 0.73840 0.73810
H 2.78840 -0.44180 -0.03680
H 0.77220 -1.44040 -0.88910
H 0.79300 -1.41500 0.89060
H -2.47670 -0.00150 0.01850
}
set {
basis cc-pvtz
df_basis_scf cc-pvtz-jkfit
df_basis_cc cc-pvtz-ri
scf_type df
freeze_core true
mp_type df
}
optimize("omp2.5")
Output:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.3.2 release
Git: Rev {} zzzzzzz
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, 05 November 2020 12:19PM
Process ID: 24359
Host: rlyeh
PSIDATADIR: /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4
Memory: 500.0 MiB
Threads: 4
==> Input File <==
--------------------------------------------------------------------------
memory 100 Gb
molecule Glycine {
0 1
N 1.93070 0.08960 -0.03440
C 0.76110 -0.79880 -0.00800
C -0.49840 0.02880 -0.00510
O -0.42880 1.23490 -0.02310
O -1.69750 -0.57400 0.01760
H 1.90950 0.73840 0.73810
H 2.78840 -0.44180 -0.03680
H 0.77220 -1.44040 -0.88910
H 0.79300 -1.41500 0.89060
H -2.47670 -0.00150 0.01850
}
set {
basis cc-pvtz
df_basis_scf cc-pvtz-jkfit
df_basis_cc cc-pvtz-ri
scf_type df
freeze_core true
mp_type df
}
optimize("omp2.5")
--------------------------------------------------------------------------
Memory set to 93.132 GiB by Python driver.
gradient() will perform analytic gradient computation.
Method 'OMP2.5' requires SCF_TYPE = DISK_DF, setting.
*** tstart() called on rlyeh
*** at Thu Nov 5 12:19:41 2020
=> Loading Basis Set <=
Name: CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1 entry N line 224 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz.gbs
atoms 2-3 entry C line 186 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz.gbs
atoms 4-5 entry O line 262 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz.gbs
atoms 6-10 entry H line 23 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RHF Reference
4 Threads, 95367 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
N 1.930777610500 0.089528296316 -0.034400885216 14.003074004430
C 0.761177610500 -0.798871703684 -0.008000885216 12.000000000000
C -0.498322389500 0.028728296316 -0.005100885216 12.000000000000
O -0.428722389500 1.234828296316 -0.023100885216 15.994914619570
O -1.697422389500 -0.574071703684 0.017599114784 15.994914619570
H 1.909577610500 0.738328296316 0.738099114784 1.007825032230
H 2.788477610500 -0.441871703684 -0.036800885216 1.007825032230
H 0.772277610500 -1.440471703684 -0.889100885216 1.007825032230
H 0.793077610500 -1.415071703684 0.890599114784 1.007825032230
H -2.476622389500 -0.001571703684 0.018499114784 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.37904 B = 0.12745 C = 0.09779 [cm^-1]
Rotational constants: A = 11363.40855 B = 3820.93208 C = 2931.70123 [MHz]
Nuclear repulsion = 179.722680045898613
Charge = 0
Multiplicity = 1
Electrons = 40
Nalpha = 20
Nbeta = 20
==> Algorithm <==
SCF Algorithm Type is DISK_DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Blend: CC-PVTZ
Number of shells: 80
Number of basis function: 220
Number of Cartesian functions: 250
Spherical Harmonics?: true
Max angular momentum: 3
=> Loading Basis Set <=
Name: CC-PVTZ-JKFIT
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry N line 177 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 2-3 entry C line 125 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 4-5 entry O line 229 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 6-10 entry H line 51 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz-jkfit.gbs
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 220 220 0 0 0 0
-------------------------------------------------------
Total 220 220 20 20 20 0
-------------------------------------------------------
==> Integral Setup <==
==> DiskDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 4
Integrals threads: 4
Memory [MiB]: 71525
Algorithm: Core
Integral Cache: SAVE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: CC-PVTZ-JKFIT
Blend: CC-PVTZ-JKFIT
Number of shells: 175
Number of basis function: 545
Number of Cartesian functions: 655
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 4.9822479478E-04.
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: -282.02746472735748 -2.82027e+02 0.00000e+00
@DF-RHF iter 1: -282.74106179030343 -7.13597e-01 3.00435e-03 DIIS
@DF-RHF iter 2: -282.87273451650037 -1.31673e-01 1.90948e-03 DIIS
@DF-RHF iter 3: -282.93101879831977 -5.82843e-02 2.94424e-04 DIIS
@DF-RHF iter 4: -282.93359586564509 -2.57707e-03 1.44639e-04 DIIS
@DF-RHF iter 5: -282.93414926428159 -5.53399e-04 3.05379e-05 DIIS
@DF-RHF iter 6: -282.93420078323413 -5.15190e-05 1.35728e-05 DIIS
@DF-RHF iter 7: -282.93421069016250 -9.90693e-06 5.39384e-06 DIIS
@DF-RHF iter 8: -282.93421259878312 -1.90862e-06 1.95904e-06 DIIS
@DF-RHF iter 9: -282.93421285632030 -2.57537e-07 6.06211e-07 DIIS
@DF-RHF iter 10: -282.93421287401321 -1.76929e-08 1.67904e-07 DIIS
@DF-RHF iter 11: -282.93421287544544 -1.43223e-09 3.97519e-08 DIIS
@DF-RHF iter 12: -282.93421287552883 -8.33893e-11 9.54675e-09 DIIS
@DF-RHF iter 13: -282.93421287553360 -4.77485e-12 3.39278e-09 DIIS
@DF-RHF iter 14: -282.93421287553417 -5.68434e-13 1.35274e-09 DIIS
@DF-RHF iter 15: -282.93421287553440 -2.27374e-13 4.02586e-10 DIIS
@DF-RHF iter 16: -282.93421287553429 1.13687e-13 1.50383e-10 DIIS
@DF-RHF iter 17: -282.93421287553468 -3.97904e-13 6.07236e-11 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A -20.608341 2A -20.535926 3A -15.542253
4A -11.382855 5A -11.280014 6A -1.461527
7A -1.353137 8A -1.184056 9A -0.975629
10A -0.827682 11A -0.718057 12A -0.691156
13A -0.666137 14A -0.623460 15A -0.598939
16A -0.575812 17A -0.550825 18A -0.473835
19A -0.447806 20A -0.397546
Virtual:
21A 0.134969 22A 0.147895 23A 0.169425
24A 0.186525 25A 0.205403 26A 0.229613
27A 0.313983 28A 0.328585 29A 0.368083
30A 0.408930 31A 0.455796 32A 0.479343
33A 0.494121 34A 0.520269 35A 0.537970
36A 0.572504 37A 0.583964 38A 0.601349
39A 0.633137 40A 0.645938 41A 0.674688
42A 0.690892 43A 0.702856 44A 0.713081
45A 0.743081 46A 0.755791 47A 0.760875
48A 0.793356 49A 0.809175 50A 0.815401
51A 0.881896 52A 0.909113 53A 0.920254
54A 0.938482 55A 0.966409 56A 1.007081
57A 1.054578 58A 1.105159 59A 1.109671
60A 1.145475 61A 1.180600 62A 1.227506
63A 1.240429 64A 1.296887 65A 1.324462
66A 1.344300 67A 1.361081 68A 1.374079
69A 1.416591 70A 1.435559 71A 1.472576
72A 1.498750 73A 1.528192 74A 1.551167
75A 1.581189 76A 1.629604 77A 1.697271
78A 1.715808 79A 1.781558 80A 1.805008
81A 1.843313 82A 1.889949 83A 1.938083
84A 1.973746 85A 2.003979 86A 2.024608
87A 2.043698 88A 2.082345 89A 2.187261
90A 2.284346 91A 2.306811 92A 2.328120
93A 2.405679 94A 2.461227 95A 2.484137
96A 2.561457 97A 2.629775 98A 2.649715
99A 2.775254 100A 2.788634 101A 2.820644
102A 2.857894 103A 2.937442 104A 2.957692
105A 3.021392 106A 3.082757 107A 3.111113
108A 3.147281 109A 3.170310 110A 3.216044
111A 3.240716 112A 3.251188 113A 3.286100
114A 3.314067 115A 3.333173 116A 3.378029
117A 3.419750 118A 3.457125 119A 3.466550
120A 3.495821 121A 3.542949 122A 3.571573
123A 3.586913 124A 3.619622 125A 3.632050
126A 3.664881 127A 3.678680 128A 3.698141
129A 3.726315 130A 3.758994 131A 3.780569
132A 3.804711 133A 3.839745 134A 3.878493
135A 3.891821 136A 3.916949 137A 3.958263
138A 3.975063 139A 4.035750 140A 4.054506
141A 4.075967 142A 4.132731 143A 4.141964
144A 4.172174 145A 4.190548 146A 4.200872
147A 4.221355 148A 4.231293 149A 4.284816
150A 4.316802 151A 4.357843 152A 4.409250
153A 4.437882 154A 4.470179 155A 4.524341
156A 4.557737 157A 4.575852 158A 4.595889
159A 4.621370 160A 4.645591 161A 4.690992
162A 4.727411 163A 4.748128 164A 4.787188
165A 4.840925 166A 4.938659 167A 5.065267
168A 5.079834 169A 5.119854 170A 5.214028
171A 5.258748 172A 5.309188 173A 5.370886
174A 5.404427 175A 5.465507 176A 5.506148
177A 5.524372 178A 5.611127 179A 5.632274
180A 5.635968 181A 5.659728 182A 5.686195
183A 5.768214 184A 5.826517 185A 5.891272
186A 5.902880 187A 5.973956 188A 6.006412
189A 6.143255 190A 6.154039 191A 6.224281
192A 6.256356 193A 6.324868 194A 6.375658
195A 6.453218 196A 6.540576 197A 6.567897
198A 6.612641 199A 6.676607 200A 6.706320
201A 6.861398 202A 6.873752 203A 6.979995
204A 7.002893 205A 7.038804 206A 7.144053
207A 7.265591 208A 7.281912 209A 7.311467
210A 7.400190 211A 7.489877 212A 7.575423
213A 7.684358 214A 7.770131 215A 7.997432
216A 9.635556 217A 12.826221 218A 13.048155
219A 13.735556 220A 13.809414
Final Occupation by Irrep:
A
DOCC [ 20 ]
@DF-RHF Final Energy: -282.93421287553468
=> Energetics <=
Nuclear Repulsion Energy = 179.7226800458986133
One-Electron Energy = -743.5238023865803143
Two-Electron Energy = 280.8669094651469891
Total Energy = -282.9342128755346835
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: 3.5342 Y: -2.3976 Z: 0.6763
Electronic Dipole Moment: [e a0]
X: -3.5589 Y: 1.4249 Z: -0.2499
Dipole Moment: [e a0]
X: -0.0247 Y: -0.9727 Z: 0.4264 Total: 1.0623
Dipole Moment: [D]
X: -0.0628 Y: -2.4724 Z: 1.0837 Total: 2.7002
*** tstop() called on rlyeh at Thu Nov 5 12:19:44 2020
Module time:
user time = 11.16 seconds = 0.19 minutes
system time = 0.27 seconds = 0.00 minutes
total time = 3 seconds = 0.05 minutes
Total time:
user time = 11.16 seconds = 0.19 minutes
system time = 0.27 seconds = 0.00 minutes
total time = 3 seconds = 0.05 minutes
Constructing Basis Sets for DFOCC...
=> Loading Basis Set <=
Name: CC-PVTZ-JKFIT
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1 entry N line 177 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 2-3 entry C line 125 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 4-5 entry O line 229 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 6-10 entry H line 51 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz-jkfit.gbs
=> Loading Basis Set <=
Name: CC-PVTZ-RI
Role: RIFIT
Keyword: DF_BASIS_CC
atoms 1 entry N line 257 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz-ri.gbs
atoms 2-3 entry C line 209 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz-ri.gbs
atoms 4-5 entry O line 305 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz-ri.gbs
atoms 6-10 entry H line 19 file /nix/store/bwqqv49py6m6vxdbhjn8bk9l3wa60kcy-psi4-1.3.2/share/psi4/basis/cc-pvtz-ri.gbs
*** tstart() called on rlyeh
*** at Thu Nov 5 12:19:44 2020
Module DFOCC Options:
----------------------------------------------------------------------------
ACTIVE => (empty) !
BASIS_RELATIVISTIC => (empty) !
BENCH => (empty) !
CC_DIIS_MAX_VECS => (empty) !
CC_DIIS_MIN_VECS => (empty) !
CC_LAMBDA => (empty) !
CC_MAXITER => (empty) !
CC_TYPE => (empty) !
CHOLESKY => (empty) !
CHOLESKY_TOLERANCE => (empty) !
CI_TYPE => (empty) !
COMPUT_S2 => (empty) !
CUBEPROP_BASIS_FUNCTIONS => (empty) !
CUBEPROP_FILEPATH => (empty) !
CUBEPROP_ISOCONTOUR_THRESHOLD => (empty) !
CUBEPROP_ORBITALS => (empty) !
CUBEPROP_TASKS => (empty) !
CUBIC_BASIS_TOLERANCE => (empty) !
CUBIC_BLOCK_MAX_POINTS => (empty) !
CUBIC_GRID_OVERAGE => (empty) !
CUBIC_GRID_SPACING => (empty) !
CUTOFF => (empty) !
DEBUG => (empty) !
DERTYPE => FIRST !
DF_BASIS_CC => CC-PVTZ-RI !
DIE_IF_NOT_CONVERGED => (empty) !
DKH_ORDER => (empty) !
DOCC => (empty) !
DO_DIIS => (empty) !
DO_LEVEL_SHIFT => (empty) !
DO_SCS => FALSE !
DO_SOS => FALSE !
E3_SCALE => (empty) !
EKT_IP => (empty) !
EXTERNAL_POTENTIAL_SYMMETRY => (empty) !
E_CONVERGENCE => 1e-08 !
FREEZE_CORE => TRUE !
FROZEN_DOCC => (empty) !
FROZEN_UOCC => (empty) !
HESS_TYPE => (empty) !
INTEGRAL_CUTOFF => (empty) !
INTEGRAL_PACKAGE => (empty) !
LEVEL_SHIFT => (empty) !
LINEQ_SOLVER => (empty) !
LITERAL_CFOUR => (empty) !
MAT_NUM_COLUMN_PRINT => (empty) !
MAX_MOGRAD_CONVERGENCE => (empty) !
MOLDEN_WITH_VIRTUAL => (empty) !
MOLDEN_WRITE => (empty) !
MO_DIIS_NUM_VECS => (empty) !
MO_MAXITER => (empty) !
MO_STEP_MAX => (empty) !
MP2_AMP_TYPE => (empty) !
MP2_OS_SCALE => (empty) !
MP2_SOS_SCALE => (empty) !
MP2_SOS_SCALE2 => (empty) !
MP2_SS_SCALE => (empty) !
MP2_TYPE => (empty) !
MP_TYPE => DF !
NAT_ORBS => (empty) !
NUM_FROZEN_DOCC => (empty) !
NUM_FROZEN_UOCC => (empty) !
NUM_GPUS => (empty) !
OCC_ORBS_PRINT => (empty) !
OEPROP => (empty) !
OO_SCALE => (empty) !
OPT_METHOD => (empty) !
ORB_OPT => TRUE !
ORB_RESP_SOLVER => (empty) !
ORTH_TYPE => (empty) !
PCG_BETA_TYPE => (empty) !
PCG_CONVERGENCE => (empty) !
PCG_MAXITER => (empty) !
PCM => (empty) !
PPL_TYPE => (empty) !
PRINT => (empty) !
PRINT_NOONS => (empty) !
PROPERTIES => (empty) !
PROPERTIES_ORIGIN => (empty) !
PUREAM => (empty) !
QCHF => (empty) !
QC_MODULE => (empty) !
RAS1 => (empty) !
RAS2 => (empty) !
RAS3 => (empty) !
RAS4 => (empty) !
READ_SCF_3INDEX => (empty) !
REGULARIZATION => (empty) !
REG_PARAM => (empty) !
RELATIVISTIC => (empty) !
RESTRICTED_DOCC => (empty) !
RESTRICTED_UOCC => (empty) !
RMS_MOGRAD_CONVERGENCE => (empty) !
R_CONVERGENCE => (empty) !
SCF_TYPE => DISK_DF !
SCS_TYPE => (empty) !
SOCC => (empty) !
SOS_TYPE => (empty) !
TRIPLES_IABC_TYPE => (empty) !
WFN => (empty) !
WFN_TYPE => DF-OMP2.5 !
WRITER_FILE_LABEL => (empty) !
==============================================================================
==============================================================================
==============================================================================
DF-OMP2.5 (DF-OO-MP2.5)
Program Written by Ugur Bozkaya
Latest Revision September 9, 2017
==============================================================================
==============================================================================
==============================================================================
RMS orbital gradient is changed to : 2.51e-06
MAX orbital gradient is changed to : 1.05e-04
MO spaces...
FC OCC VIR FV
----------------------
5 15 200 0
And the segfault:
/tmp/nix-shell-24339-0/rc: line 1: 24359 Segmentation fault (core dumped) psi4 -n 4 -i Glycine_OOMP2-5_OPT.psi -o Glycine_OOMP2-5_OPT.out
I did not expect this setup to be too large. There is something similar in the issue tracker but the example is much larger and proceeds to print memory estimations, while my example crashes before.
Is this related to the int definition problem mentioned there or do i miss something else? 
Best wishes and thank you in advance
Phillip
I am using OpenBLAS as BLAS implementation, could this be some threading problem?