Dear NWCHEM Users,
I am running NWCHEM parallel. I have tested the code for dft optimization with small molecules and clusters and it works well. For larger clusters and molecules I am encountering the following error. I have tried with high memory total also, but get the same error. Please let me know if anyone has a clue. Thanks in advance.
6:6:dft_gradient: ERROR ipol, nsets disagree:: 2
(rank:6 hostname:r1i1n13 pid:13802):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
dft_gradient: ERROR ipol, nsets: 2 2
dft_gradient: ERROR ipol, nsets disagree 2
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There is an error in the input file
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