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If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
This information really helps us during troubleshooting
- the way mrcc was invoked
- the way build.mrcc was invoked
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- as well as gcc and glibc versions
This information really helps us during troubleshooting
Fatal Error in exec SCF (LNO-CCSD(T))
- chburger
- Topic Author
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2 years 9 months ago #1208
by chburger
Fatal Error in exec SCF (LNO-CCSD(T)) was created by chburger
I want to do a LNO-CCSD(T) calculation.
After the HF-SCF successfully converged, the program crashes after the Pipek-Mezey localization step,
during which the following message is printed
Constructing beta Fock-matrix...
Inverse square root: The matrix is not positive definite!
Shortly after that the program stops with.
Fatal Error in exec SCF
I am using the latest 2020 mrcc binary version with OMP_NUMTHREADS=40 (the machine has 40 cores).
Many thanks in advance!
Regards
Peter
SUCCESS...
THE SCF ITERATION HAS CONVERGED!
A
FINAL ALPHA OCC: 143
FINAL BETA OCC: 142
***FINAL HARTREE-FOCK ENERGY: -1596.1900062767363124 [AU]
Constructing alpha Fock-matrix...
Pipek-Mezey localization...
Step Convergence
1 0.016825970326
2 0.000058592762
3 0.000000460785
4 0.000000008689
5 0.000000001612
6 0.000000000132
7 0.000000000007
8 0.000000000001
9 0.000000000000
CPU time [min]: 2507.791 Wall time [min]: 63.940
Constructing local fitting domains...
Maximum number of atoms in fitting domains: 81
Average number of atoms in fitting domains: 65.9
Maximum number of atoms in MO domains: 81
Average number of atoms in MO domains: 73.2
Maximum number of atoms in AO domains: 81
Average number of atoms in AO domains: 81.0
First step of Coulomb + first step of exchange...
Exchange contribution is evaluated for MOs 1 to 143.
1% done.
12% done.
23% done.
34% done.
45% done.
56% done.
67% done.
78% done.
89% done.
100% done.
Fitting and assembly step of exchange...
CPU time [min]: 2618.354 Wall time [min]: 66.749
Constructing beta Fock-matrix...
Inverse square root: The matrix is not positive definite!
Pipek-Mezey localization...
Step Convergence
1 80.941416265751
2 23.729627136061
3 1.403092563247
4 0.016624369400
5 0.381633062813
6 0.000808269458
7 0.000797317528
8 0.000120143953
9 0.000049720207
10 0.000020457422
11 0.000008671244
12 0.000003685252
13 0.000001568235
14 0.000000667717
15 0.000000284397
16 0.000000121162
17 0.000000051629
18 0.000000022003
19 0.000000009378
20 0.000000003998
21 0.000000001704
22 0.000000000727
23 0.000000000310
24 0.000000000132
25 0.000000000056
26 0.000000000024
27 0.000000000010
28 0.000000000004
29 0.000000000002
30 0.000000000001
CPU time [min]: 2619.515 Wall time [min]: 66.779
Constructing local fitting domains...
Fatal error in exec scf.
Program will stop.
************************ 2022-02-21 01:13:20 *************************
Error at the termination of mrcc.
**********************************************************************
**********************************************************************
MRCC program system
**********************************************************************
Written by
Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu,
Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy,
Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki,
Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz
Department of Physical Chemistry and Materials Science
Budapest University of Technology and Economics
Budapest P.O.Box 91, H-1521 Hungary
www.mrcc.hu
Release date: February 22, 2020
************************ 2022-02-21 00:05:11 *************************
Executing minp...
Reading input from MINP...
Input file:
# Local CCSD(T) calculation for propane with cc-pVDZ basis set, cc-pVDZ-RI-JK fitting basis for SCF, Boys localization
basis=def2-TZVPP
calc=LNO-CCSD(T)
#calc=df-ccsd(t)
#calc=df-HF
#mpitasks=48
localcc=2018
mem=790500Mb
mulmet=0
charge=1
scfalg=locfit2
#dfalg=Cholesky
#test=-118.913880912720
#-118.912185399177
unit=angs
geom=xyz
81
Energy = -1605.592443955
N -1.6003515 -0.0067054 -0.7153544
Ir -0.0490843 0.0334384 -0.0337493
N 1.8769674 0.0573705 0.6332492
C 4.5399344 0.0951833 1.4316132
C 2.5553710 -1.1393492 0.8134612
C 2.5146118 1.2731017 0.8354188
C 3.8507444 1.2977485 1.2367682
C 3.8906369 -1.1264033 1.2183725
H 4.3518568 2.2514936 1.3973360
H 4.4236209 -2.0650535 1.3644536
H 5.5815530 0.1098320 1.7490049
C 1.7220609 -2.2538733 0.5253230
N 0.4777061 -1.9185599 0.1347009
C 1.6412627 2.3650177 0.5858259
N 0.3938176 1.9978799 0.2336760
C -0.4539413 -2.9606290 -0.2049499
C -1.3349471 -3.4358205 0.7861005
C -0.4704070 -3.4565099 -1.5245419
C -2.2241670 -4.4577898 0.4328500
C -1.3833782 -4.4734304 -1.8263237
C -2.2478862 -4.9791769 -0.8581032
H -2.9153456 -4.8436663 1.1838221
H -1.4211506 -4.8699218 -2.8419863
H -2.9501309 -5.7733816 -1.1141827
C 2.1598804 -3.6796316 0.6181830
H 2.2854804 -4.1295771 -0.3787127
H 3.1153248 -3.7559507 1.1480192
H 1.4179345 -4.2914162 1.1489104
C 2.0527958 3.7982811 0.6822839
H 1.2456679 4.4217366 1.0858733
H 2.9319587 3.9053843 1.3278630
H 2.3090905 4.2079469 -0.3076081
C -0.5821268 3.0197666 -0.0406291
C -0.6476821 3.5312895 -1.3552775
C -1.4378294 3.4800075 0.9850552
C -1.5788704 4.5388866 -1.6285816
C -2.3400214 4.5016025 0.6518107
C -2.4156251 5.0318290 -0.6325182
H -1.6469082 4.9402791 -2.6406620
H -3.0048406 4.8775949 1.4322217
H -3.1311387 5.8236955 -0.8568649
C -1.5460080 2.9237055 2.4039689
H -2.0293543 3.7330862 2.9762064
C 0.2202058 2.9869892 -2.4783589
H 0.9337073 2.2749920 -2.0417317
C 0.4200813 -2.8803311 -2.6121508
H 1.1277528 -2.1875106 -2.1357369
C -1.3627622 -2.8506125 2.1871999
H -0.5953707 -2.0655465 2.2364921
C 1.0229651 4.0914114 -3.1796246
H 1.6431696 4.6557418 -2.4690636
H 1.6857579 3.6556659 -3.9405649
H 0.3630903 4.8094360 -3.6874242
C -0.6386925 2.2041155 -3.4843847
H -1.3744663 2.8619798 -3.9698844
H -0.0050665 1.7653446 -4.2687685
H -1.1817265 1.3914781 -2.9840936
C -0.2479356 2.5845039 3.1484416
H -0.4808445 2.4253457 4.2111590
H 0.2119618 1.6641119 2.7700041
H 0.4891038 3.3964566 3.0897631
C -2.5051219 1.7207112 2.4320304
H -3.4702582 1.9682800 1.9704744
H -2.0741587 0.8726480 1.8837404
H -2.6860860 1.4044565 3.4699837
C -0.4179568 -2.0594856 -3.6056926
H 0.2305734 -1.5937942 -4.3619439
H -1.1445067 -2.6995714 -4.1275049
H -0.9712076 -1.2653456 -3.0874036
C 1.2329748 -3.9622252 -3.3358175
H 0.5813087 -4.6586028 -3.8827057
H 1.9129360 -3.5027183 -4.0670145
H 1.8366477 -4.5542088 -2.6333721
C -1.0344825 -3.9035566 3.2549120
H -1.7805477 -4.7114340 3.2622944
H -0.0495141 -4.3598296 3.0827469
H -1.0270040 -3.4459246 4.2544441
C -2.7168957 -2.1803988 2.4627773
H -2.9353694 -1.4180968 1.7035567
H -3.5339855 -2.9164378 2.4529600
H -2.7110376 -1.6941763 3.4488184
After the HF-SCF successfully converged, the program crashes after the Pipek-Mezey localization step,
during which the following message is printed
Constructing beta Fock-matrix...
Inverse square root: The matrix is not positive definite!
Shortly after that the program stops with.
Fatal Error in exec SCF
I am using the latest 2020 mrcc binary version with OMP_NUMTHREADS=40 (the machine has 40 cores).
Many thanks in advance!
Regards
Peter
SUCCESS...
THE SCF ITERATION HAS CONVERGED!
A
FINAL ALPHA OCC: 143
FINAL BETA OCC: 142
***FINAL HARTREE-FOCK ENERGY: -1596.1900062767363124 [AU]
Constructing alpha Fock-matrix...
Pipek-Mezey localization...
Step Convergence
1 0.016825970326
2 0.000058592762
3 0.000000460785
4 0.000000008689
5 0.000000001612
6 0.000000000132
7 0.000000000007
8 0.000000000001
9 0.000000000000
CPU time [min]: 2507.791 Wall time [min]: 63.940
Constructing local fitting domains...
Maximum number of atoms in fitting domains: 81
Average number of atoms in fitting domains: 65.9
Maximum number of atoms in MO domains: 81
Average number of atoms in MO domains: 73.2
Maximum number of atoms in AO domains: 81
Average number of atoms in AO domains: 81.0
First step of Coulomb + first step of exchange...
Exchange contribution is evaluated for MOs 1 to 143.
1% done.
12% done.
23% done.
34% done.
45% done.
56% done.
67% done.
78% done.
89% done.
100% done.
Fitting and assembly step of exchange...
CPU time [min]: 2618.354 Wall time [min]: 66.749
Constructing beta Fock-matrix...
Inverse square root: The matrix is not positive definite!
Pipek-Mezey localization...
Step Convergence
1 80.941416265751
2 23.729627136061
3 1.403092563247
4 0.016624369400
5 0.381633062813
6 0.000808269458
7 0.000797317528
8 0.000120143953
9 0.000049720207
10 0.000020457422
11 0.000008671244
12 0.000003685252
13 0.000001568235
14 0.000000667717
15 0.000000284397
16 0.000000121162
17 0.000000051629
18 0.000000022003
19 0.000000009378
20 0.000000003998
21 0.000000001704
22 0.000000000727
23 0.000000000310
24 0.000000000132
25 0.000000000056
26 0.000000000024
27 0.000000000010
28 0.000000000004
29 0.000000000002
30 0.000000000001
CPU time [min]: 2619.515 Wall time [min]: 66.779
Constructing local fitting domains...
Fatal error in exec scf.
Program will stop.
************************ 2022-02-21 01:13:20 *************************
Error at the termination of mrcc.
**********************************************************************
**********************************************************************
MRCC program system
**********************************************************************
Written by
Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu,
Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy,
Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki,
Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz
Department of Physical Chemistry and Materials Science
Budapest University of Technology and Economics
Budapest P.O.Box 91, H-1521 Hungary
www.mrcc.hu
Release date: February 22, 2020
************************ 2022-02-21 00:05:11 *************************
Executing minp...
Reading input from MINP...
Input file:
# Local CCSD(T) calculation for propane with cc-pVDZ basis set, cc-pVDZ-RI-JK fitting basis for SCF, Boys localization
basis=def2-TZVPP
calc=LNO-CCSD(T)
#calc=df-ccsd(t)
#calc=df-HF
#mpitasks=48
localcc=2018
mem=790500Mb
mulmet=0
charge=1
scfalg=locfit2
#dfalg=Cholesky
#test=-118.913880912720
#-118.912185399177
unit=angs
geom=xyz
81
Energy = -1605.592443955
N -1.6003515 -0.0067054 -0.7153544
Ir -0.0490843 0.0334384 -0.0337493
N 1.8769674 0.0573705 0.6332492
C 4.5399344 0.0951833 1.4316132
C 2.5553710 -1.1393492 0.8134612
C 2.5146118 1.2731017 0.8354188
C 3.8507444 1.2977485 1.2367682
C 3.8906369 -1.1264033 1.2183725
H 4.3518568 2.2514936 1.3973360
H 4.4236209 -2.0650535 1.3644536
H 5.5815530 0.1098320 1.7490049
C 1.7220609 -2.2538733 0.5253230
N 0.4777061 -1.9185599 0.1347009
C 1.6412627 2.3650177 0.5858259
N 0.3938176 1.9978799 0.2336760
C -0.4539413 -2.9606290 -0.2049499
C -1.3349471 -3.4358205 0.7861005
C -0.4704070 -3.4565099 -1.5245419
C -2.2241670 -4.4577898 0.4328500
C -1.3833782 -4.4734304 -1.8263237
C -2.2478862 -4.9791769 -0.8581032
H -2.9153456 -4.8436663 1.1838221
H -1.4211506 -4.8699218 -2.8419863
H -2.9501309 -5.7733816 -1.1141827
C 2.1598804 -3.6796316 0.6181830
H 2.2854804 -4.1295771 -0.3787127
H 3.1153248 -3.7559507 1.1480192
H 1.4179345 -4.2914162 1.1489104
C 2.0527958 3.7982811 0.6822839
H 1.2456679 4.4217366 1.0858733
H 2.9319587 3.9053843 1.3278630
H 2.3090905 4.2079469 -0.3076081
C -0.5821268 3.0197666 -0.0406291
C -0.6476821 3.5312895 -1.3552775
C -1.4378294 3.4800075 0.9850552
C -1.5788704 4.5388866 -1.6285816
C -2.3400214 4.5016025 0.6518107
C -2.4156251 5.0318290 -0.6325182
H -1.6469082 4.9402791 -2.6406620
H -3.0048406 4.8775949 1.4322217
H -3.1311387 5.8236955 -0.8568649
C -1.5460080 2.9237055 2.4039689
H -2.0293543 3.7330862 2.9762064
C 0.2202058 2.9869892 -2.4783589
H 0.9337073 2.2749920 -2.0417317
C 0.4200813 -2.8803311 -2.6121508
H 1.1277528 -2.1875106 -2.1357369
C -1.3627622 -2.8506125 2.1871999
H -0.5953707 -2.0655465 2.2364921
C 1.0229651 4.0914114 -3.1796246
H 1.6431696 4.6557418 -2.4690636
H 1.6857579 3.6556659 -3.9405649
H 0.3630903 4.8094360 -3.6874242
C -0.6386925 2.2041155 -3.4843847
H -1.3744663 2.8619798 -3.9698844
H -0.0050665 1.7653446 -4.2687685
H -1.1817265 1.3914781 -2.9840936
C -0.2479356 2.5845039 3.1484416
H -0.4808445 2.4253457 4.2111590
H 0.2119618 1.6641119 2.7700041
H 0.4891038 3.3964566 3.0897631
C -2.5051219 1.7207112 2.4320304
H -3.4702582 1.9682800 1.9704744
H -2.0741587 0.8726480 1.8837404
H -2.6860860 1.4044565 3.4699837
C -0.4179568 -2.0594856 -3.6056926
H 0.2305734 -1.5937942 -4.3619439
H -1.1445067 -2.6995714 -4.1275049
H -0.9712076 -1.2653456 -3.0874036
C 1.2329748 -3.9622252 -3.3358175
H 0.5813087 -4.6586028 -3.8827057
H 1.9129360 -3.5027183 -4.0670145
H 1.8366477 -4.5542088 -2.6333721
C -1.0344825 -3.9035566 3.2549120
H -1.7805477 -4.7114340 3.2622944
H -0.0495141 -4.3598296 3.0827469
H -1.0270040 -3.4459246 4.2544441
C -2.7168957 -2.1803988 2.4627773
H -2.9353694 -1.4180968 1.7035567
H -3.5339855 -2.9164378 2.4529600
H -2.7110376 -1.6941763 3.4488184
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- nagypeter
- Offline
- Premium Member
-
- MRCC developer
2 years 8 months ago #1209
by nagypeter
Replied by nagypeter on topic Fatal Error in exec SCF (LNO-CCSD(T))
Dear Peter,
the LNO-CCSD(T) method only works for closed-shell systems and restricted reference determinants in the current (2020) MRCC version.
Open-shell molecules, such as your example, are unfortunately not yet supported with LNO-CCSD(T) in the current MRCC release.
The next release (2022) will include open-shell local MP2 and corresponding double-hybrids but not yet the open-shell LNO-CCSD(T).
Best regards,
Peter
the LNO-CCSD(T) method only works for closed-shell systems and restricted reference determinants in the current (2020) MRCC version.
Open-shell molecules, such as your example, are unfortunately not yet supported with LNO-CCSD(T) in the current MRCC release.
The next release (2022) will include open-shell local MP2 and corresponding double-hybrids but not yet the open-shell LNO-CCSD(T).
Best regards,
Peter
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