| 5:28:45 AM PST - Tue, Jan 19th 2016 |
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Dear all,
I am a newcomer of NWChem. I have installed NWChem-6.5 in my machine and Open MPI 1.10.1 for parallel calculation. A sample calculation on N2 can be successfully run with one core. However, when I tried to run this job in parallel (my machine has two CPUs each of which has 6 core) using the command "$mpirn -np 6 N2.nw > N2.out", the job was still run with one core with following information shown on the screen:
/opt/intel/composer_xe_2011_sp1.6.233/mpirt/bin/intel64/mpirun: line 86: /opt/intel/composer_xe_2011_sp1.6.233/mpirt/bin/intel64/mpivars.sh: No such file or directory
rtdb_seq_get: size error "geometry:names" in ./N2.db: info=23, db=32
rtdb_seq_get: size error "geometry:names" in ./N2.db: info=23, db=32
Last System Error Message from Task 0:: Inappropriate ioctl for device
rtdb_seq_get: size error "geometry:names" in ./N2.db: info=23, db=32
rtdb_seq_get: size error "geometry:names" in ./N2.db: info=23, db=32
Last System Error Message from Task 0:: Inappropriate ioctl for device
rtdb_seq_get: size error "geometry:names" in ./N2.db: info=23, db=32
rtdb_seq_get: size error "geometry:names" in ./N2.db: info=23, db=32
Last System Error Message from Task 0:: Inappropriate ioctl for device
rtdb_seq_get: size error "geometry:names" in ./N2.db: info=23, db=32
rtdb_seq_get: size error "geometry:names" in ./N2.db: info=23, db=32
Last System Error Message from Task 0:: Inappropriate ioctl for device
rtdb_seq_get: size error "geometry:names" in ./N2.db: info=23, db=32
rtdb_seq_get: size error "geometry:names" in ./N2.db: info=23, db=32
rtdb_seq_get: size error "geometry:names" in ./N2.db: info=23, db=32
Last System Error Message from Task 0:: Inappropriate ioctl for device
rtdb_seq_get: size error "geometry:names" in ./N2.db: info=23, db=32
Last System Error Message from Task 0:: Inappropriate ioctl for device
My input file (N2.nw) is as follows:
Title "Nitrogen cc-pvdz SCF geometry optimization"
geometry
n 0 0 0
n 0 0 1.08
end
basis
n library cc-pvdz
end
task scf optimize
What can I do to fix this problem?
Delta
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