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