Hello!
I tried to optimze the structure containig 71 atoms. At first I got this error:
exit dftggridv0b: insuff stack 9
I've found on this forum that I need to increase the memory, so I added this string:
memory 1024 mb
and got the error:
Caching 1-el integrals
nwchem: ../../ga-5-2/comex/src-mpi/comex.c:130: _my_malloc: Assertion `memptr' failed.
Please, help me to fix this problem.
I'm running NWChem 6.3 on 8 cores (64 CPUs) with about 30 Gb RAM.
Here is my input file:
start Si35F36
geometry units angstroms print xyz
symmetry Td
Si 0.000000000 5.430000000 -0.000000000
Si -5.430000000 0.000000000 -0.000000000
Si 0.000000000 -0.000000000 -5.430000000
Si -0.000000000 0.000000000 0.000000000
Si -0.000000000 0.000000000 5.430000000
Si 5.430000000 -0.000000000 0.000000000
Si -0.000000000 -5.430000000 0.000000000
F -2.273100000 4.988100000 -2.273100000
F 2.273100000 4.988100000 2.273100000
Si -2.715000000 0.000000000 -2.715000000
Si -2.715000000 0.000000000 2.715000000
Si 2.715000000 -0.000000000 -2.715000000
Si 2.715000000 -0.000000000 2.715000000
F -2.273100000 -4.988100000 2.273100000
F 2.273100000 -4.988100000 -2.273100000
F -3.630600000 3.630600000 0.915600000
F 0.915600000 3.630600000 -3.630600000
Si 1.357500000 4.072500000 1.357500000
F -3.630600000 -0.915600000 -3.630600000
Si -4.072500000 -1.357500000 1.357500000
Si 1.357500000 -1.357500000 -4.072500000
Si 1.357500000 -1.357500000 1.357500000
F 0.915600000 -0.915600000 6.345600000
F 6.345600000 -0.915600000 0.915600000
F 0.915600000 -6.345600000 0.915600000
Si -1.357500000 4.072500000 -1.357500000
F -0.915600000 3.630600000 3.630600000
F 3.630600000 3.630600000 -0.915600000
F -6.345600000 -0.915600000 -0.915600000
F -0.915600000 -0.915600000 -6.345600000
Si -1.357500000 -1.357500000 -1.357500000
Si -1.357500000 -1.357500000 4.072500000
Si 4.072500000 -1.357500000 -1.357500000
F 3.630600000 -0.915600000 3.630600000
F -0.915600000 -6.345600000 -0.915600000
F -4.988100000 2.273100000 -2.273100000
Si 0.000000000 2.715000000 -2.715000000
Si 0.000000000 2.715000000 2.715000000
F 4.988100000 2.273100000 2.273100000
F -4.988100000 -2.273100000 2.273100000
Si -0.000000000 -2.715000000 -2.715000000
end
basis spherical
F library "6-31G(3df,3pd)"
Si library "6-31G(3df,3pd)"
end
dft
direct
grid xfine
xc b3lyp
convergence gradient 1e-6
convergence lshift 0.05
end
memory 1024 mb
stepper
CONVGGM 1e-6
CONVGG 1e-6
MAXITER 100
end
task dft optimize
Thanks in advance
Natalia.
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