Qchem fatal error when calculating NMR

Jyokaha · June 19, 2023, 1:20pm

Hello, everyone，I’m trying to calculate nmr shifting for a series of molecules. However, some of my tasks encounters fatal errors like

I re-run the tasks above and the errors can be reproduced, which seems to be related to my input file. However, I don’t know why the error comes from. So, does anyone know how to solve it.

my input is:
$molecule
0 1
C -1.81314969 -4.32687467 -2.71330386
C -2.39470084 -3.39055899 -1.65667714
C -2.89247130 -4.17737654 -0.44345598
C -3.48389673 -2.50108235 -2.25979013
O -1.24148068 -2.57187286 -1.28259188
C -1.34860255 -1.56776241 -0.39776034
O -2.34092893 -1.29071379 0.25394979
N -0.15709591 -0.91040853 -0.29727278
C -0.08516253 0.41072675 0.28617212
C -0.82936523 0.44879973 1.63810925
O -1.57718663 1.34639509 1.95375557
O -0.44631839 -0.55885880 2.40595699
C -1.03665059 -0.81094541 3.73064316
C -2.54916927 -0.98492689 3.59833680
C -0.37033845 -2.11928422 4.14618246
C -0.65752995 0.32661423 4.67852389
C -0.62934498 1.51435990 -0.67930806
O -1.66722133 1.09751124 -1.51169215
C -2.99386835 1.41586354 -1.08354786
C -3.22582287 2.90613091 -1.05705298
C -3.23042153 3.64180154 -2.25216933
C -3.39235791 5.02413950 -2.23034374
C -3.54585315 5.69632502 -1.01148111
Cl -3.74543068 7.42439434 -1.01227878
C -3.53077092 4.96963389 0.18846745
Cl -3.69511791 5.77193881 1.72356478
C -3.36583440 3.58088830 0.15903202
C 0.58351925 1.98781703 -1.51358374
N 0.78791349 1.14564031 -2.70558549
N -0.01803958 1.26541476 -3.62376682
N -0.67721412 1.30067481 -4.54902773
C 1.74948348 1.86021773 -0.54088512
C 2.42665096 0.51240744 -0.48480068
C 3.82983349 0.48834912 0.02814272
O 4.22744549 1.20159426 0.92329003
O 4.55651559 -0.41288241 -0.63796692
C 5.98142857 -0.63590968 -0.35221162
C 6.36294814 -1.72058584 -1.35644671
C 6.14779806 -1.13674402 1.08302317
C 6.76721009 0.64980475 -0.61250536
C 1.36191222 0.86949934 0.52603564
H -2.58840199 -5.01452090 -3.08289059
H -1.42260778 -3.74830626 -3.56353824
H -0.98994808 -4.91978848 -2.28788498
H -3.68353777 -4.87831785 -0.75206311
H -2.06871856 -4.76254082 -0.00595930
H -3.29680320 -3.50447891 0.32271043
H -4.28937137 -3.12958302 -2.66957459
H -3.06600001 -1.89425433 -3.07766966
H -3.90809326 -1.83126700 -1.50184456
H 0.52982701 -1.14377219 -1.00330138
H -3.03703651 -0.03764137 3.33988729
H -2.95805632 -1.34431793 4.55512902
H -2.77780027 -1.71576570 2.81043345
H 0.72401671 -2.00676532 4.15869199
H -0.70446099 -2.41455752 5.15209326
H -0.62842693 -2.92197662 3.43973330
H -1.01141421 0.09186120 5.69417329
H -1.10973591 1.27379209 4.35842221
H 0.43648411 0.44607420 4.71685984
H -0.92835838 2.36186852 -0.04412977
H -3.64617770 0.93384413 -1.82555415
H -3.19353165 0.96118159 -0.10407878
H -3.09945972 3.12503331 -3.20623394
H -3.40589656 5.60438986 -3.15420672
H -3.31459696 3.02888026 1.09854595
H 0.43830738 3.03481007 -1.82546504
H 2.34735863 2.73826762 -0.29178516
H 2.22330670 -0.18377691 -1.29804111
H 6.20011169 -1.36741108 -2.38550364
H 5.75409394 -2.62346257 -1.19961714
H 7.42388895 -1.98756303 -1.24064399
H 5.86700921 -0.36316556 1.80815849
H 7.19824470 -1.41770573 1.25403991
H 5.52383775 -2.02791915 1.25228371
H 7.84519351 0.44556926 -0.52338821
H 6.49495391 1.43302237 0.10546816
H 6.57037669 1.01578668 -1.63189216
H 1.71010861 1.00432433 1.55095516
$end

$rem
JOBTYPE FORCE
METHOD B3LYP
BASIS def2-SVP
DFT_D D3_BJ
SCF_CONVERGENCE 11
THRESH 14
MAX_SCF_CYCLES 50
RESP_CHARGES 1
HIRSHFELD true
SYMMETRY FALSE
SYM_IGNORE TRUE
MOPROP 1
MOPROP_PERTNUM 0
MOPROP_CONV_1ST 7
MOPROP_DIIS_DIM_SS 4
MOPROP_MAXITER_1ST 100
MOPROP_DIIS 5
MOPROP_DIIS_THRESH 1
MOPROP_DIIS_SAVE 0
WRITE_WFN 10004_neutral
$end

ericb · June 19, 2023, 8:39pm

Something is wrong with writing to the qarchive file in the scratch directory, but I’m struggling to reproduce this with newer development versions and also releases. If possible, could you post the bit of the output that looks like this? Information about your operating system would also help.

You are running Q-Chem version: 6.0.1

#
# job setting
#
local host:  osmium
current dir: /home/eric/data/qchem/talk/1099/distrib
input file:  ../ref.in
output file: ref.out
nprocs     : 0
nthreads   : 8
#
# qchem installation setting
#
QC:          /home/eric/data/opt/apps/qchem/release/6.0.1.2
QCAUX:       /home/eric/data/opt/apps/qchem/release/6.0.1.2/qcaux
QCPROG:      /home/eric/data/opt/apps/qchem/release/6.0.1.2/exe/qcprog.exe_s
QCPROG_S:    /home/eric/data/opt/apps/qchem/release/6.0.1.2/exe/qcprog.exe_s
PARALLEL:    -DSERIAL
QCMPI:       seq
#
# qchem directory setting
#
qcrun:       qchem1716345
QCSCRATCH:   /tmp/qchem
QCLOCALSCR:
QCTMPDIR:    /tmp/qchem
QCFILEPREF:  /tmp/qchem/qchem1716345
QCSAVEDIR:
workdirs:    /tmp/qchem/qchem1716345
workdir0:    /tmp/qchem/qchem1716345
partmpdirs =
#
# parallel setting
#
QCRSH:           ssh
QCMPI:           seq
QCMPIRUN:
QCMACHINEFILE:   /home/eric/data/opt/apps/qchem/release/6.0.1.2/bin/mpi/machines

#
# env setting
#
exported envs:   QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE

jherbert · June 19, 2023, 8:52pm

I also cannot reproduce with the current trunk.

Jyokaha · June 20, 2023, 3:56am

Hi, Ericb, thank you very much for your reply. Here is my output information, and it seems that there is no obvious difference between my output information and yours

You are running Q-Chem version: 6.0.2

#
# job setting
#
local host:  mlxlab21ict4xn641bcf1f-20230323040136-oi0tik-master
current dir: /root/quantum_descriptor/scripts/quantum_descriptor/04_single_point_calculation/OtherFatalError_single_point/10004_neutral/test
input file:  10004_neutral.qcin
output file: 10004_neutral.out
nprocs     : 0
nthreads   : 8
#
# qchem installation setting
#
QC:          /opt/tiger/qc60
QCAUX:       /opt/tiger/qc60/qcaux
QCPROG:      /opt/tiger/qc60/exe/qcprog.exe_s
QCPROG_S:    /opt/tiger/qc60/exe/qcprog.exe_s
PARALLEL:    -DSERIAL
QCMPI:       seq
#
# qchem directory setting
#
qcrun:       qchem383912
QCSCRATCH:   /root/quantum_descriptor/scripts/quantum_descriptor/04_single_point_calculation/OtherFatalError_single_point/10004_neutral/test
QCLOCALSCR:  
QCTMPDIR:    /root/quantum_descriptor/scripts/quantum_descriptor/04_single_point_calculation/OtherFatalError_single_point/10004_neutral/test
QCFILEPREF:  /root/quantum_descriptor/scripts/quantum_descriptor/04_single_point_calculation/OtherFatalError_single_point/10004_neutral/test/qchem383912
QCSAVEDIR:   
workdirs:    /root/quantum_descriptor/scripts/quantum_descriptor/04_single_point_calculation/OtherFatalError_single_point/10004_neutral/test/qchem383912
workdir0:    /root/quantum_descriptor/scripts/quantum_descriptor/04_single_point_calculation/OtherFatalError_single_point/10004_neutral/test/qchem383912
partmpdirs =  
#
# parallel setting
#
QCRSH:           ssh
QCMPI:           seq
QCMPIRUN:        
QCMACHINEFILE:   

#
# env setting
#
exported envs:   QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE

Jyokaha · June 20, 2023, 3:59am

Hi, jherbert, thanks for you reply, I’ve posted my output above ~

Jyokaha · June 20, 2023, 6:13am

Hi，Ericb
I wonder if the problem is related with the memory insufficience, as the calculation involves CPSCF, which has been empathized in QChem manual to be memory-consuming. Could you tell me how much memory？
btw，the memory of my machine is 32G，which seems to be large enough？or should

ericb · June 20, 2023, 6:20am

This calculation runs with the default memory settings. CPSCF for NMR is not too memory hungry like frequencies, since there are always only 3 perturbations (the magnetic field) instead of 3*natom.

Could you post information about what kind of computer you are running on, like what operating system and other details? The rest of the output file would also be helpful. You can send it to support@q-chem.com if it is sensitive.