COSMO-SMD Initialization (regarding solvent accessible surface area)

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Quote:Tsenf Dec 30th 8:48 am
Our NWCHEM installation, running on a Springdale Linux OS, uses the following modules:

intel/16.0/64/16.0.0.109
intel-mkl/11.3.0/0/64
intel-mpi/intel/5.0.3.048/64

Are there any other specific details regarding our software environment that would help troubleshoot this issue?


Tom
1) Could you please provide as many details as possible about your installation, i.e. the full list of env. variables settings?

2) Could you try to recompile following this recipe

i) unset all the BLASOPT, BLAS_LIB, ... env. variables where you have used MKL libraries
ii) set USE_INTERNALBLAS=y
iii) cd $NWCHEM_TOP//src/solvation
iv) make clean; make FC=ifort FOPTIMIZE="-O0 -g" FDEBUG="-O0 -g"
v) cd $NWCHEM_TOP//src; make FC=ifort link


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