Compiling NWChem Advice....

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  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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How much memory are you asking for and how much memory do you have? It's unclear why the calculation would abort at this stage. Could you post the input deck and a little bit more about the output.

Bert

Quote:Shenggangli Jun 13th 7:09 am
I got the following error message right after the initialization of the program after building NWChem following these directions:

                                NWChem DFT Module
-----------------


Ti2O4 1Ag C2h BP86/aug-cc-pVDZ(-PP) TDDFT


rank 0 in job 5 computea-01_34827 caused collective abort of all ranks
 exit status of rank 0: killed by signal 9

I was able to run a simple H2O calculation, but as soon as I run a little larger calculation, the job failed. I am using the following compilers and libraries:

/app/intel/Compiler/11.1/072/bin/intel64/ifort
/app/intel/Compiler/11.1/064/bin/intel64/icc
/app/intel/impi/4.0.0.025/
Interconnect is OpenIB.
And I am running on a single node.

Any help will be greatly appreciated.

Shenggang.


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