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.