From NWChem
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| 10:23:35 AM PDT - Fri, Oct 5th 2012 |
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Hello,
I installed NWChem from the Ubuntu Software Center. However, after following http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id524/#post_1858 and http://www.nwchem-sw.org/index.php/Release61:Running I am unable to run the program in parallel on my Ubuntu laptop.
When I try "mpirun -np 2 nwchem h2.nw > h2.out"
I get this printed to standard error:
"rtdb_seq_get: size error "geometry:names" in ./h2.db: info=42, db=15
rtdb_seq_get: size error "geometry:names" in ./h2.db: info=42, db=15
rtdb_seq_get: size error "geometry:names" in ./h2.db: info=42, db=15
rtdb_seq_get: size error "geometry:names" in ./h2.db: info=42, db=15
rtdb_seq_get: size error "geometry:names" in ./h2.db: info=42, db=15
rtdb_seq_get: size error "geometry:names" in ./h2.db: info=42, db=15
0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0)."
and the output says
"Last System Error Message from Task 0:: No such file or directory
0: ARMCI aborting 0 (0).
system error message: Invalid argument"
and the output file says "nproc = 1"
I have the .bashrc file settings
"export NWCHEM_TOP=/home/dave/nwchem
export NWCHEM_TARGET=LINUX64
export USE_MPI="y" #Set to "y" to indicate that NWChem should be compiled with MPI
export USE_MPIF="y" #Set to "y" for the NWPW module to use fortran-bindings of MPI (Generally set when USE_MPI is set)
export USE_MPIF4="y" #Set to "y" for the NWPW module to use Integer*4 fortran-bindings of MPI. (Generally set when USE_MPI is set on most platforms)
export LIBMPI="-lmpich -lopa -lmpl -lrt -lpthread" #Name of the MPI library that should be linked with -l (eg. -lmpich)
export MPI_LIB="/usr/mpich-mpd/bin/mpirun".
With all of that said, I have two questions:
1. How can I get this to run in parallel?
2. Since I followed a non-standard install, how can I update to 6.1.1?
Thanks,
-DC
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