Compiling Nwchem in Theta Cray/KNL, error in tce module


Just Got Here
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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