Dear Z2pack team,
I have complied Wannier90 1.2 on top of VASP, and then I downloaded and installed z2pack like below:
(py35) [verali@farber input]$ python
Python 3.5.2 |Anaconda 4.2.0 (64-bit)| (default, Jul 2 2016, 17:53:06)
[GCC 4.4.7 20120313 (Red Hat 4.4.7-1)] on linux
Type "help", "copyright", "credits" or "license" for more information.
>>> import z2pack
>>> z2pack.__version__
'2.0.3'
>>>
I think this means I have successfully installed z2pack, right?
But when I run run.py script, it had the error:
File "run.py", line 14, in <module>
Traceback (most recent call last):
File "run.py", line 14, in <module>
import z2pack
ImportError: No module named z2pack
Traceback (most recent call last):
File "run.py", line 14, in <module>
Below is my job file:
vpkg_require intel/2015.3.187
vpkg_require openmpi/1.8.5
#$ -pe mpi 40
#$ -l m_mem_free=3G
#$ -l h_cpu=09:00:00
##$ -l exclusive=1
MY_EXE="/home/work/mtg/users/bin/vasp_ncl"
MY_EXE_ARGS=()
#
# Uncomment to enable lots of additional information as OpenMPI executes
# your job:
#
#SHOW_MPI_DEBUGGING=YES
##
## You should NOT need to change anything after this comment.
##
OPENMPI_FLAGS="--display-map --mca btl ^openib --mca oob_tcp_if_exclude lo,ib0 --mca btl_tcp_if_exclude lo,ib0"
if [ "${WANT_CPU_AFFINITY:-NO}" = "YES" ]; then
OPENMPI_FLAGS="${OPENMPI_FLAGS} --bind-to core"
fi
if [ "${WANT_NPROC:-0}" -gt 0 ]; then
OPENMPI_FLAGS="${OPENMPI_FLAGS} --np ${WANT_NPROC} --map-by node"
fi
if [ "${SHOW_MPI_DEBUGGING:-NO}" = "YES" ]; then
OPENMPI_FLAGS="${OPENMPI_FLAGS} --debug-devel --debug-daemons --display-devel-map --display-devel-allocation --mca mca_verbose 1 --mca coll_base_verbose 1 --mca ras_base_verbose 1 --mca ras_gridengine_debug 1 --mca ras_gridengine_verbose 1 --mca btl_base_verbose 1 --mca mtl_base_verbose 1 --mca plm_base_verbose 1 --mca pls_rsh_debug 1"
if [ "${WANT_CPU_AFFINITY:-NO}" = "YES" ]; then
OPENMPI_FLAGS="${OPENMPI_FLAGS} --report-bindings"
fi
fi
echo "GridEngine parameters:"
echo " mpirun = "`which mpirun`
echo " nhosts = $NHOSTS”
echo " nproc = $NSLOTS"
echo " executable = $MY_EXE"
echo " MPI flags = $OPENMPI_FLAGS"
echo "-- begin OPENMPI run -- on "
mpirun ${OPENMPI_FLAGS} python run.py
echo "-- end OPENMPI run -- on “
Pls help to advise how can I solve this problem.
Thanks in advance.
Wei Li
Ph.D student
University of Delaware