Hello,
I'm trying to run a relatively simple calculation (the purpose is to test compatibility of NWChem with hybrid QMMM code ChemShell for a large embedded cluster), with one atom and ~20000 bqs. I get the error:
geom_print_angles: ma get xnet failed 911
I've increased the stack memory to 1 gb but the error persists. It seems that the code wants to calculate the angles subtended by the bqs (for zmatrix style formatting). When I add the geometry command "geometry noprint" I get a different error:
geom_rtdb_store: write to rtdb failedgeometry -> geometry
geom_rtdb_store: open geometies: 1
1 geom_rtdb_store: "geometry" -> "geometry"
My input is:
title "ChemShell nwchem interface"
memory 4000 mb
print low
start nwchem
geometry noprint units bohr nocenter noautoz
symmetry c1 tol 0.0
O1 2.7162474206 2.7162474206 0.0000000000
bq_1 -13.3392192026 -4.4464064009 -2.9290813849 charge 2.4200000000
bq_2 -11.6090602224 -2.7162474206 -5.8581627697 charge 0.4700000000
bq_3 -13.3392192026 -4.4464064009 2.9290813849 charge 2.4200000000
...
...
bq_21608 51.6376559901 28.3976592258 2.9290813849 charge -2.4700000000
bq_21609 51.6376559901 28.3976592258 8.7872441546 charge -2.4700000000
end
BASIS "ao basis" PRINT
- BASIS SET: (4s,4p)
O S
8.6570000 1.0000000
O S
0.8692000 1.0000000
O S
0.3994000 1.0000000
O S
0.1978000 1.0000000
O P
13.3400000 1.0000000
O P
3.0160000 1.0000000
O P
0.8489000 1.0000000
O P
0.2371000 1.0000000
END
- ELEMENTS REFERENCES
- --------- ----------
-
ECP
O nelec 2
O ul
2 10.02859998 -0.79842000
2 34.19799995 -5.76684701
1 100.00389957 -1.48645601
O S
2 2.24790001 11.21630394
2 2.40490001 -16.34447694
1 4.37400001 1.04294400
0 2.18920001 2.19389099
END
charge -1702.7306930008247
task scf gradient
I've tried using noprint angles, print none, but I get the same errors.
Surely calculations have been done before with this number of bqs before. Can anyone point out where I might be going wrong, or how to resolve this?
Thanks,
j