Hi
I compiled nwchem 6.8.1 release version in Theta at ALCF using the follow variables:
export NWCHEM_TOP=/projects/NWChemEx_aesp/avazquez/nwchem/nwchem-6.8.1
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_CPPRESERVE=y
export NWCHEM_MODULES="ddscf nwdft hessian property dplot cphf driver optim mp2_grad moints ccsd tce"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export USE_OPENMP=1
export USE_KNL=1
export USE_OPENMP=y
export INTEL_64ALIGN=1
export USE_NOIO=1
export USE_GAGITHUB=1
export CRAYPE_LINK_TYPE=dynamic
export export ARMCI_NETWORK=MPI_TS
export BLAS_SIZE=4
export BLASOPT=" -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lpthread -lm -ldl"
export SCALAPACK=" -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lmkl_blacs_intelmpi_lp64 -lpthread -liomp5 -ldl"
export BLAS_LIB=$BLASOPT
export LAPACK_LIB=$BLASOPT
export SCALAPACK_SIZE=4
export USE_KNL=1
export USE_64TO32=1
When I try to run a CCSD calculation using TCE module I get the follow error:
...
1069 9939
1070 9977
1071 9978
1072 9979
1073 9988
1074 9989
1075 9999
tce_hash: key not found 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
15:tce_hash: key not found:Received an Error in Communication
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
This is the first time I see such kind of error.
Do you have any suggestion on how to fix this?
Thanks
alvaro
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