From NWChem
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| 12:05:46 PM PDT - Tue, May 10th 2011 |
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Hi,
I tried unsuccesfully to run a DFT QMD (quantum molecular dynamics) job of CO2 using the following input. The job ran perfectly in serial mode, but when I tried to run it in parallel the molecule exploded after a few hundred cycles. The molecule just starts to move weird and then explodes and the program returns an error due to lack of convergence of the electronic structure.
I tried OpenMPI versions 1.4.3 and 1.4.2 and got the same results.
I ran this job on my Athlon II X2 laptop, on an Intel Core i7 and a Core 2 Quad with the same results.
The comand for running was
mpirun -np 4 nwchem input.nw
It's certainly not the timestep, as I checked it with a very small dt.
Any ideas about why this happens?
Thank you very much
Diego
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Title "Dinamica moleccular DFT de CO2 en vacio"
permanent_dir ./co2
scratch_dir ./scratch
Start CO2
echo
charge 0
geometry noautosym noautoz units angstrom
C 0.00000 0.00000 0.00000
O 1.50000 0.00000 0.00000
O -1.50000 0.00000 0.00000
end
ecce_print ecce.out
basis "ao basis" cartesian print
O library "3-21G*"
C library "3-21G*"
end
dft
mult 1
XC b3lyp
mulliken
print low
end
md
system CO2
cutoff 5.0
noshake solute
equil 1000 data 1000 step 0.002
isotherm 1.0 300.0 anneal 0.0 1.0
record rest 1000 scoor 1 prop 1 svelo 1
print step 1 stat 1000 energies 1
update motion 1000
end
task dft dynamics
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Edited On 12:57:16 PM PDT - Tue, May 10th 2011 by Diegoarmino
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