Hello,
I am trying to run a frequency calculation on triazine using CCSD and the cc-pVDZ basis:
$molecule
0 1
N
C 1 1.342848
H 2 1.096982 1 116.734181
C 1 1.342848 2 113.468362 3 -180.000000 0
H 4 1.096982 1 116.734181 2 -180.000000 0
N 2 1.342848 1 126.531638 3 180.000000 0
N 4 1.342848 1 126.531638 2 0.000000 0
C 6 1.342848 2 113.468362 1 -0.000000 0
H 8 1.096982 6 116.734181 2 -180.000000 0
$end
$rem
JOBTYPE FREQ
METHOD CCSD
BASIS cc-pVDZ
MEM_TOTAL 256000
MEM_STATIC 2000
CC_BACKEND XM
CC_MEMORY 192000
CC_PRINT 7
$end
I had to increase the memory because the job initially was crashing with an out-of-memory error. However, now, it seems stuck, as the output has been like this for +15h:
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 N 0.6924172271 -1.1993018173 0.0000000000
2 C 1.2964999218 0.0000000000 0.0000000000
3 H 2.3934819218 0.0000000000 -0.0000000000
4 C -0.6482499609 -1.1228018683 0.0000000000
5 H -1.1967409609 -2.0728161478 0.0000000000
6 N 0.6924172271 1.1993018173 -0.0000000000
7 N -1.3848344541 -0.0000000000 -0.0000000000
8 C -0.6482499609 1.1228018683 -0.0000000000
9 H -1.1967409609 2.0728161478 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D3h NOp = 12
Largest Abelian Subgroup C2v NOp = 4
Nuclear Repulsion Energy = 210.61506620 hartrees
There are 21 alpha and 21 beta electrons
Requested basis set is cc-pVDZ
There are 45 shells and 99 basis functions
Total memory of 256000 MB is distributed as follows:
MEM_STATIC is set to 2000 MB
QALLOC/CCMAN JOB total memory use is 254000 MB
Warning: actual memory use might exceed 256000 MB
Total QAlloc Memory Limit 256000 MB
Mega-Array Size 1956 MB
MEM_STATIC part 2000 MB
Distance Matrix (Angstroms)
N ( 1) C ( 2) H ( 3) C ( 4) H ( 5) N ( 6)
C ( 2) 1.342848
H ( 3) 2.081333 1.096982
C ( 4) 1.342848 2.245604 3.242347
H ( 5) 2.081333 3.242347 4.145632 1.096982
N ( 6) 2.398604 1.342848 2.081333 2.681334 3.778316
N ( 7) 2.398604 2.681334 3.778316 1.342848 2.081333 2.398604
C ( 8) 2.681334 2.245604 3.242347 2.245604 3.242347 1.342848
H ( 9) 3.778316 3.242347 4.145632 3.242347 4.145632 2.081333
N ( 7) C ( 8)
C ( 8) 1.342848
H ( 9) 2.081333 1.096982
A cutoff of 1.0D-14 yielded 1029 shell pairs
There are 5049 function pairs ( 5694 Cartesian)
Smallest overlap matrix eigenvalue = 6.38E-03
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 42.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Hartree-Fock
using 12 threads for integral computing
-------------------------------------------------------
OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
A restricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-08
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -280.7377427471 8.64e-02
2 -278.6159652340 8.38e-03
3 -278.6977459903 3.85e-03
4 -278.7131542312 8.07e-04
5 -278.7144498633 1.78e-04
6 -278.7145107011 5.94e-05
7 -278.7145252326 2.98e-05
8 -278.7145294287 9.99e-06
9 -278.7145300596 1.78e-06
10 -278.7145300757 2.51e-07
11 -278.7145300759 3.15e-08
12 -278.7145300759 3.84e-09 Convergence criterion met
---------------------------------------
SCF time: CPU 14.44s wall 2.00s
SCF energy in the final basis set = -278.7145300759
Total energy in the final basis set = -278.7145300759
------------------------------------------------------------------------------
CCMAN2: suite of methods based on coupled cluster
and equation of motion theories.
Components:
* libvmm-1.3-trunk
by Evgeny Epifanovsky, Ilya Kaliman.
* libtensor-2.5-trunk
by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer,
Ilya Kaliman.
* libcc-2.5-trunk
by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev,
Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov,
Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda,
Anastasia Gunina, Alexander Kunitsa, Joonho Lee.
CCMAN original authors:
Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
Edward F. C. Byrd (2000)
Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
Ana-Maria C. Cristian (2003)
Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
Prashant Manohar (2009)
------------------------------------------------------------------------------
Calculation will run on 12 cores using libxm for tensor contractions
------------------------------------------------------------------------------
Libxm Tensor Library
Copyright (c) 2014-2018 Ilya Kaliman
https://github.com/ilyak/libxm
Reference: https://dx.doi.org/10.1002/jcc.24713
------------------------------------------------------------------------------
Alpha MOs, Restricted
-- Occupied --
-15.591 -15.591 -15.591 -11.348 -11.348 -11.348 -1.358 -1.212
1 E' 1 E' 1 A1' 2 E' 2 E' 2 A1' 3 A1' 3 E'
-1.212 -0.926 -0.926 -0.753 -0.738 -0.606 -0.606 -0.604
3 E' 4 E' 4 E' 4 A1' 1 A2' 5 E' 5 E' 1 A2"
-0.576 -0.438 -0.438 -0.434 -0.434
5 A1' 6 E' 6 E' 1 E" 1 E"
-- Virtual --
0.096 0.096 0.203 0.220 0.220 0.305 0.380 0.380
2 E" 2 E" 6 A1' 7 E' 7 E' 2 A2" 8 E' 8 E'
0.398 0.455 0.530 0.530 0.639 0.689 0.689 0.693
7 A1' 2 A2' 9 E' 9 E' 3 A2" 10 E' 10 E' 8 A1'
0.715 0.715 0.751 0.751 0.903 0.913 0.913 0.930
3 E" 3 E" 11 E' 11 E' 9 A1' 12 E' 12 E' 3 A2'
0.969 1.044 1.044 1.056 1.074 1.074 1.101 1.161
10 A1' 13 E' 13 E' 11 A1' 4 E" 4 E" 4 A2" 14 E'
1.161 1.205 1.234 1.307 1.307 1.323 1.362 1.362
14 E' 5 A2" 1 A1" 5 E" 5 E" 4 A2' 15 E' 15 E'
1.526 1.526 1.529 1.638 1.717 1.717 1.761 1.794
6 E" 6 E" 12 A1' 13 A1' 16 E' 16 E' 5 A2' 17 E'
1.794 1.894 1.909 1.909 1.988 1.988 2.033 2.159
17 E' 6 A2" 18 E' 18 E' 7 E" 7 E" 14 A1' 19 E'
2.159 2.374 2.374 2.403 2.403 2.447 2.496 2.536
19 E' 20 E' 20 E' 8 E" 8 E" 15 A1' 6 A2' 9 E"
2.536 2.553 2.553 2.654 2.929 2.929 2.932 3.013
9 E" 21 E' 21 E' 7 A2" 22 E' 22 E' 2 A1" 16 A1'
3.072 3.072 3.236 3.246 3.246 3.546
23 E' 23 E' 7 A2' 24 E' 24 E' 17 A1'
Beta MOs, Restricted
-- Occupied --
-15.591 -15.591 -15.591 -11.348 -11.348 -11.348 -1.358 -1.212
1 E' 1 E' 1 A1' 2 E' 2 E' 2 A1' 3 A1' 3 E'
-1.212 -0.926 -0.926 -0.753 -0.738 -0.606 -0.606 -0.604
3 E' 4 E' 4 E' 4 A1' 1 A2' 5 E' 5 E' 1 A2"
-0.576 -0.438 -0.438 -0.434 -0.434
5 A1' 6 E' 6 E' 1 E" 1 E"
-- Virtual --
0.096 0.096 0.203 0.220 0.220 0.305 0.380 0.380
2 E" 2 E" 6 A1' 7 E' 7 E' 2 A2" 8 E' 8 E'
0.398 0.455 0.530 0.530 0.639 0.689 0.689 0.693
7 A1' 2 A2' 9 E' 9 E' 3 A2" 10 E' 10 E' 8 A1'
0.715 0.715 0.751 0.751 0.903 0.913 0.913 0.930
3 E" 3 E" 11 E' 11 E' 9 A1' 12 E' 12 E' 3 A2'
0.969 1.044 1.044 1.056 1.074 1.074 1.101 1.161
10 A1' 13 E' 13 E' 11 A1' 4 E" 4 E" 4 A2" 14 E'
1.161 1.205 1.234 1.307 1.307 1.323 1.362 1.362
14 E' 5 A2" 1 A1" 5 E" 5 E" 4 A2' 15 E' 15 E'
1.526 1.526 1.529 1.638 1.717 1.717 1.761 1.794
6 E" 6 E" 12 A1' 13 A1' 16 E' 16 E' 5 A2' 17 E'
1.794 1.894 1.909 1.909 1.988 1.988 2.033 2.159
17 E' 6 A2" 18 E' 18 E' 7 E" 7 E" 14 A1' 19 E'
2.159 2.374 2.374 2.403 2.403 2.447 2.496 2.536
19 E' 20 E' 20 E' 8 E" 8 E" 15 A1' 6 A2' 9 E"
2.536 2.553 2.553 2.654 2.929 2.929 2.932 3.013
9 E" 21 E' 21 E' 7 A2" 22 E' 22 E' 2 A1" 16 A1'
3.072 3.072 3.236 3.246 3.246 3.546
23 E' 23 E' 7 A2' 24 E' 24 E' 17 A1'
Occupation and symmetry of molecular orbitals
Point group: D3h (6 irreducible representations).
A1' A2' E' A1" A2" E" All
--------------------------------------------------------------
All molecular orbitals:
- Alpha 17 7 48 2 7 18 99
- Beta 17 7 48 2 7 18 99
--------------------------------------------------------------
Alpha orbitals:
- Frozen occupied 2 0 4 0 0 0 6
- Active occupied 3 1 8 0 1 2 15
- Active virtual 12 6 36 2 6 16 78
- Frozen virtual 0 0 0 0 0 0 0
--------------------------------------------------------------
Beta orbitals:
- Frozen occupied 2 0 4 0 0 0 6
- Active occupied 3 1 8 0 1 2 15
- Active virtual 12 6 36 2 6 16 78
- Frozen virtual 0 0 0 0 0 0 0
--------------------------------------------------------------
Import integrals: CPU 0.00 s wall 0.00 s
Import integrals: CPU 20.68 s wall 2.48 s
MP2 amplitudes: CPU 3.19 s wall 1.33 s
Running a double precision version
CCSD T amplitudes will be solved using DIIS.
Start Size MaxIter EConv TConv
3 7 100 1.00e-07 1.00e-05
------------------------------------------------------------------------------
Energy (a.u.) Ediff Tdiff Comment
------------------------------------------------------------------------------
-279.56903478
At this point, the job uses a single CPU (out of 12 assigned), but it won’t crash nor seem to continue. The starting geometry is the result of an optimisation I performed at the same level of theory, which ran smoothly in around 10 minutes. I have tried tweaking the memory around, changing the backend and using RI, but everything seems to end up at the same point.
Thanks in advance for any support!