An error occured in the Runtime Database
Clicked A Few Times
12:05:23 PM PST - Tue, Nov 9th 2010
Dear All

I am trying to run NWChem 6.0 (binary version) in parallel but I get the error which is pasted below. Gfortran, gcc, g++, mpif90, mpicc, mpiCC, lapack, atlas, and fftws works well in my system even so when I run NWChem 6.0 by this command: "mpirun -np 3 nwchem h2o_scf.nw &>A.out" I get the error that I have mentioned. Many thanks for your help in advance.

Best Wishes
Masoud Nahali
Sharif University of Technology


error: :

rtdb_seq_next: name too small, need=65536, got=256
Last System Error Message from Task 0:: Inappropriate ioctl for device
 0: ARMCI aborting 0 (0).
system error message: Inappropriate ioctl for device
 warning:::::::::::::: from_compile

 NWCHEM_BASIS_LIBRARY is: </home/d3y133/nwchem-releases/nwchem-6.0-linux/src/basis/libraries/>

 but file does not exist or you do not have access to it !

                     Basis "ao basis" -> "" (cartesian)

                     -----

 H (Hydrogen)

 ------------

           Exponent  Coefficients 

      -------------- ---------------------------------------------------------

 1 S  1.87311370E+01  0.033495

 1 S  2.82539370E+00  0.234727

 1 S  6.40121700E-01  0.813757



 2 S  1.61277800E-01  1.000000



 3 S  3.60000000E-02  1.000000



 O (Oxygen)

 ----------

           Exponent  Coefficients 

      -------------- ---------------------------------------------------------

 1 S  5.48467170E+03  0.001831

 1 S  8.25234950E+02  0.013950

 1 S  1.88046960E+02  0.068445

 1 S  5.29645000E+01  0.232714

 1 S  1.68975700E+01  0.470193

 1 S  5.79963530E+00  0.358521



 2 S  1.55396160E+01 -0.110778

 2 S  3.59993360E+00 -0.148026

 2 S  1.01376180E+00  1.130767



 3 P  1.55396160E+01  0.070874

 3 P  3.59993360E+00  0.339753

 3 P  1.01376180E+00  0.727159



 4 S  2.70005800E-01  1.000000



 5 P  2.70005800E-01  1.000000



 6 S  8.45000000E-02  1.000000



 7 P  8.45000000E-02  1.000000





Summary of "ao basis" -> "" (cartesian)

------------------------------------------------------------------------------

      Tag                 Description            Shells   Functions and Types

---------------- ------------------------------  ------  ---------------------

H                          6-31++g                  3        3   3s

O                          6-31++g                  7       13   4s3p




------------------------------------------------------------------------

rtdb_clean: failed deleting existing entry        0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

   18: task dft optimize

------------------------------------------------------------------------

------------------------------------------------------------------------

An error occured in the Runtime Database

------------------------------------------------------------------------

For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html




For further details see manual section:
0:0:rtdb_clean: failed deleting existing entry:: 0
(rank:0 hostname:barfi pid:12399):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
 0: ARMCI aborting 0 (0).


input:

title "WATER 6-311G* meta-GGA XC geometry"
echo
geometry units angstroms
O 0.0 0.0 0.0
H 0.0 0.0 1.0
H 0.0 1.0 0.0
end
basis
H library 6-31++g file /home/barfi/nwchem/bin/libraries/
O library 6-31++g file /home/barfi/nwchem/bin/libraries/
end
dft
iterations 100
print kinetic_energy
xc xtpss03 ctpss03
decomp
end
task dft optimize
end

  • Guest -
8:22:11 AM PST - Wed, Nov 10th 2010
Hi,
It looks like you have an extra end in your input file. Can you try the following ?
Best, Niri

title "WATER 6-311G* meta-GGA XC geometry"
echo

geometry units angstroms
O 0.0 0.0 0.0
H 0.0 0.0 1.0
H 0.0 1.0 0.0
end

basis
H library 6-31++g file /home/barfi/nwchem/bin/libraries/
O library 6-31++g file /home/barfi/nwchem/bin/libraries/
end

dft
iterations 100
print kinetic_energy
xc xtpss03 ctpss03
decomp
end

task dft optimize

Clicked A Few Times
1:25:17 PM PST - Wed, Nov 10th 2010
Dear Niri and NWChem users

Thanks for your attention. I eliminated the extra "end" from the input file but yet the NWChem has not worked well, sometimes it terminated successfully and sometimes I get an error through running a similar input. I am confused now ! "clean"ing the terminal or changing the number of CPUs from 3 to 2 in the command (mpirun -np 3 nwchem h2o_scf.nw >& hh.out &) might solve the problem and sometimes can not. In other words there is not any trend or good order that helps me to find the cause of the error. For example when I run the input file without the extra end I get "3" types of message:

1. the file runs successfully,.



2.WATER 6-311G* meta-GGA XC geometry


 geom_rtdb_load: not found or rtdb corrupt: geometry -> geometry

geom_rtdb_load: open geometies:  1

 1 geom_rtdb_load: "geometry" -> "geometry"

geom_rtdb_load: geometries in last accessed data base:  1

geometry



hnd_opt: no geometry       911
rtdb_seq_get: type mismatch "geometry:geometry:group number" in ./h2o_scf.db: arg=1010, db=9

 current input line : 

   18: task dft optimize



An error occured in the Runtime Database



For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html




For further details see manual section:
0:0:hnd_opt: no geometry:: 911
(rank:0 hostname:barfi pid:2438):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
 0: ARMCI aborting 0 (0).
system error message: Inappropriate ioctl for device
 0: ARMCI aborting 0 (0).



3 

 dftg_gridssw: wrong family        0



 current input line : 

   18: task dft optimize
-
This error has not yet been assigned to a category
-
For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html




For further details see manual section: No section for this category
0:0: dftg_gridssw: wrong family:: 0
(rank:0 hostname:barfi pid:3153):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
 0: ARMCI aborting 0 (0).


Many Thanks
Sincerely Yours
Masoud Nahali
Sharif University of Technology

  • Guest -
6:01:12 PM PST - Wed, Nov 10th 2010
Hi Masoud,

Can you try the following input ?

Best,
-Niri


start
title "WATER 6-311G* meta-GGA XC geometry"
echo

geometry units angstroms
O 0.0 0.0 0.0
H 0.0 0.0 1.0
H 0.0 1.0 0.0
end

basis
H library 6-31++g file /home/barfi/nwchem/bin/libraries/
O library 6-31++g file /home/barfi/nwchem/bin/libraries/
end

dft
iterations 100
print kinetic_energy
xc xtpss03 ctpss03
decomp
end

task dft optimize

Clicked A Few Times
1:36:24 AM PST - Fri, Nov 12th 2010
Dear Niri

Many thanks for your kind attention and help, It works well now.

Masoud Nahali
Sharif University of Technology


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