ARMCI DASSERT fail

Just Got Here	1:03:22 PM PDT - Wed, Jul 24th 2013 Hello: I getting the following error. I am running a b3lyp potential scan and am using a python script to calculate the rate constants. I did not write the script, but it does run just fine on the author's machine. I am using nwchem-6.1.1 with the python options. The build does not include MPI. Does anyone know what this means and how to resolve it? Thanks 0:Segmentation Violation error, status=: 11 (rank:0 hostname:chesun11 pid:26719):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0 0: ARMCI aborting 11 (0xb).

Forum Vet	6:52:53 PM PDT - Wed, Jul 24th 2013 Smv, Would you mind posting the script you are using? Thanks, Edo

Just Got Here	9:10:12 AM PDT - Fri, Jul 26th 2013 Hi Edo, I had mentioned before that I did not write the script. The author would prefer for me not to post it if possible. I could still really use some advise, could I send it offline?

Forum Vet	11:06:23 AM PDT - Mon, Jul 29th 2013 Stephanie, I managed to reproduce and fix the problem on my Ubuntu 12.04 box. The problem is that the the python scientific libraries use lapack libraries and this causes a conflict with the what NWChem uses (because of the size the integer arguments used). Here are what you need to do 1) env. variables' settings export BLASOPT="-llapack -lblas" export BLAS_LIB="$BLASOPT" export LAPACK_LIB="$BLASOPT" export BLAS_SIZE=4 export LAPACK_SIZE=4 export USE_64TO32=Y 2) cd $NWCHEM_TOP/src rm -f 64_to_32 32_to_64 make 64_to_32 rm -rf tools/build tools/install make FC=gfortran You might get a linking error at this point. Please execute the next step 3) cd lapack; make FC=gfortran cd .. cd blas; make FC=gfortran cd .. make FC=gfortran link This is what I did. Let me know if it works for you, too. Cheers, Edo

Just Got Here	12:12:17 PM PDT - Mon, Jul 29th 2013 Yes, this solved the problem. Thanks!

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