I am trying to run EOM-EE-CCSDT calculation for two roots of the same symmetry for CuO anion. I am using 2 Tb disk as scratch space, however, the calculation fails halfway through while calculating EOMCCSDT energies as the whole disk space is utilized (issue might be due to pagefile). Is there a way to know how much the disk space required is reduced using Cholesky? Or is there a way to use another disk if the disk that is initially used is fully utilized?
Qchem input:
$rem
BASIS = gen
CCMAN2 =1
CC_SAVEAMPL = 1
MEM_STATIC = 500
MEM_TOTAL = 64000
CC_SINGLE_PREC = 1
ECP = gen
EE_STATES = [0,0,2,0]
METHOD = EOM-CCSDT
$end
Batch file:
qchem -nt 32 inp.inp out.out
Error message:
Q-Chem fatal error occurred in module /scratch/qcdevops/jenkins/workspace/build_qchem_linux_distrib/tags/qc630/qchem/ccman2/qchem/ccman2_main.C, line 26:
libvmm::fsm_dispatcher::handle_event(), /scratch/qcdevops/jenkins/workspace/build_qchem_linux_distrib/tags/qc630/qchem/libvmm/libvmm/evmm/fsm_dispatcher_impl.h (92), bad_vm_state