Which keyword let qmmm freq.nw restart?
Forum Vet
10:01:14 PM PST - Sun, Jan 6th 2019
Dear Edoapra
When I tested qmmm_freq.nw in the QA test in NWCHEM6.8, it exhibits
inu qmmm_input:
out of qmmm_input: 
****************************************************

*      NWChem QM/MM Interface Module               *

*                                                  *

*      ...            *

****************************************************

                   QM/MM Interface Parameters

                   --------------------------

operation             task:operation        freq                                                          

...                                           

------------------------------------------------------





**********

*   0: Failed to open restart file    0

**********

In fact, no geometry was provided. Thus, I wish to ask which keyword would let qmmm_freq.nw restart?

Thanks a lot!

Very Best Regards!

Forum Vet
7:58:30 PM PST - Mon, Jan 7th 2019
Word restart appears here perhaps because no geometry is provided.

Forum Vet
11:14:04 AM PST - Tue, Jan 8th 2019
Not sure how this QA test was run. The proper way is by using the runtests.mpi.unix command

cd $NWCHEM_TOP/QA
./runtests.mpi.unix qmmm_freq
 
 Running tests/qmmm_freq/qmmm_freq 
 
     cleaning scratch
     copying input and verified output files
     running nwchem (/home/edo/park/nwchem-6.8.1/bin/LINUX64/nwchem)
 
15.1u 10.5s 0:12.80 200.4% (0t+0ds+0avg+41742max)k 18136i+851152o 79pf 0swaps
     verifying output ... OK
 
OK


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