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Problem doing calculation with ~20000 bqs

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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
  1. 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
  1. ELEMENTS REFERENCES
  2. --------- ----------


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

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Can you send the full input deck to bert.dejong@pnnl.gov so we can test.

Bert


Quote:John b Mar 5th 4:23 pm
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
  1. 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
  1. ELEMENTS REFERENCES
  2. --------- ----------


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

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi,

This is best done with the load bq_charges option. This is via a file.
Can you send us your complete input file ?

Best,
-niri

niri.govind@pnnl.gov


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