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
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This error has not yet been assigned to a category
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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
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