Dear all,
I’m trying to run a B3LYP+XDM/aug-cc-pVTZ calculation for a dimer of 63 atoms using Q-Chem 6.1 on a single node with 128 cores and 200 GB. These are my input keywords
$rem
JOBTYPE SP
EXCHANGE B3LYP
DFTVDW_JOBNUMBER 1
DFTVDW_METHOD 1
DFTVDW_PRINT 1
DFTVDW_KAI 800
DFTVDW_USE_ELE_DRV 0
MEM_STATIC 200
MEM_TOTAL 180000
AO2MO_DISK 200000
SCF_PRINT 1
THRESH 14
RI_J TRUE
RI_K TRUE
BASIS aug-cc-pvtz
AUX_BASIS gen
$end
$aux_basis
$end
I’m using the aug-cc-pvtz-rifit aux_basis from the basissetexchange website to speed up the calculations, which I didn’t add here just for simplicity. However, the calculation crashes after 50 minutes with the following message:
-------------------------------------------------------
OpenMP Integral computing Module
-------------------------------------------------------
CFUNC_VDW_BR89 not done here.
One-Electron Energy = -12245.2982673104
Total Coulomb Energy = 5633.5862809485
Alpha Exchange Energy = -26.8966862335
Beta Exchange Energy = -26.8966862335
DFT Exchange Energy = -206.5282101176
DFT Correlation Energy = -12.9188521726
Kinetic Energy = 2242.1387431056
Nuclear Repu. Energy = 4612.4686577497
Nuclear Attr. Energy = -14487.4370104160
Ewald QM/MM Energy = 0.0000000000
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -2272.4837633695 9.42E-03 Gap = 3.14 eV
Q-Chem fatal error occurred in module progman/main.C, line 178:
Problem running Q-Chem: vector::_M_fill_insert
Please submit a crash report at q-chem.com/reporter
Error: in the serial run
For comparison, a B3LYP/aug-cc-pVTZ for the same systems finished correctly in just 10 min. I noticed that for B3LYP+XDM, it seems that Q-Chem is not using RI.
I would appreciate any help in solving this issue. Please let me know what is the correct way to run with XDM corrections for large systems.
Best regards,