Yes, i followed the instructions by running
make nwchem_config NWCHEM_MODULES="all python"
make 64_to_32
make
I invoke the calculation by
nwchem h2o.nw
Also i tried
mpirun -np x nwchem h2o.nw
with different numbers x<=8 but without success. (I am quite experienced with developing fem software in fortran, but with this quantum/chemical software i consider myself a total newbie. So please consider even the simplest mistakes i could have made during installation and running)
I discovered another problem running a very simple input file. First i intended to start another thread, but now i am not so sure that the other problem is not related somehow. The input file is
title "Nitrogen cc-pvdz SCF geometry optimization"
memory 1000 mb
geometry
n 0 0 0
n 0 0 1.08
end
basis
n library cc-pvdz
end
task scf
Basically this is another sample input file from the documentation where i added the line "memory 1000 mb" after several unsuccessful attempts. But the output for the nitrogen simulation remains
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -108.60004629
from getmem: mem. needed= 248762 , mem. available= 209363
Error no. 1 in getmem memory overflow : call no., amount requested : 85 49790
------------------------------------------------------------------------
texas: nerror called 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
10: task scf
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while computing integrals
------------------------------------------------------------------------
Since i feel that 16GB of RAM should be a fair amount for such an input file, my guess is that this error also results from an improper build?
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