| 1:09:29 AM PST - Tue, Nov 29th 2016 |
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Quote:Edoapra Nov 28th 10:48 amThis is -- in general -- a symptom that you are using too many processes for this case, therefore one way to fix it is to re-submit asking for few processes/cores.
Another way to fix it is to add the following line just before the task dft line in your input file
set dft:n3c_dbl 4000000
Dear Edoapra,
Thank you for your answer
I'm afraid that the problem is not so simple.
I try to modelate the extra charge fluctuation between the DNA stacked bases, and I use the input presented for TCNE dimer using the Real-time TDDFT module (end of the documentation page).
First, I have 3 different Linux systems, where this part of the NWChem behave in different ways. In one of them compiled with Intel Fortran - OpenMPI the program does not run at all, whatever dft:n3c_dbl or number of processors I set. In the second system (Intel Fortran - Mpich), I was able to run for adenine-adenine case, but for the slightly larger guanine-guanine case the program fails. Here the problem comes not at the first "task dft" call but at the third one, when the dimer is built using the monomer calculations. In the third case (same Intel Fortran - Mpich) I have not seen any problem (the true is that I had a single run till now).
Best regards
Attila
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