| 7:59:28 AM PDT - Thu, Apr 18th 2013 |
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Hi,
I have tried to build nwchem for threaded execution.
I used the following settings:
- !/bin/bash
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...
export USE_OPENMP=y
export BLASOPT="$MKLLIB/libmkl_intel.a $MKLLIB/libmkl_intel_thread.a $MKLLIB/libmkl_core.a -lpthread -lguide"
export LAPACKOPT="$MKLLIB/libmkl_intel.a $MKLLIB/libmkl_intel_thread.a $MKLLIB/libmkl_core.a -lpthread -lguide"
...
...
...
I have also added "-openmp" in corresponding lines of CFLAGS, FFLAGS, LDFLAGS in the makefile.h.
The compilation is done without any error.
When I try to run a sample case "h3tr1.nw" using:
"OMP_NUM_THREADS=8 nwchem h3tr1.nw"
the run is successful, but "nproc" in out put remains 1.
I do not want to run using "mpi" in a single box.
How can I fix the problem?
Thanks.
Mahmoud
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