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QuantumPackage/etc/local.rc
2021-05-19 18:38:11 +02:00

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# Configuration specific to the local machine
# Maximum allowed memory per node
# export QP_MAXMEM=64
# Target number of threads for Davidson's algorithm (Hyperthreading is useful)
# export QP_NTHREADS_DAVIDSON=32
# Target number of threads for the computation of the PT2 (Hyperthreading is useful)
# export QP_NTHREADS_PT2=32
# Number of threads for MKL
# export MKL_NUM_THREADS=16
# Number of threads for OpenMP
# export OMP_NUM_THREADS=16
# Name of the network interface to be chosen
# export QP_NIC=lo
# export QP_NIC=ib0
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/scemama/TREX/trexio/_install/lib