hfp/xconfigure

Lost compatibility with QE 6.1

fspiga opened this issue · 7 comments

fspiga commented

Hello,

what if I want to run again xconfigure with QE 6.1? It was possible in the past I believe, not it fails.

Thanks -- FS

hfp commented

Hello Filippo,

I will look at this and perhaps reintroduce compatibility with QE 6.1.

Hans

fspiga commented

Thank you, much appreciate. I have a dump of xconfigure in one working directory so I can somehow replicate the work. it will be nice to tag the commit that still work on QE-6.1 just to keep some backward compatibility alive.

Cheers

hfp commented

I cannot reproduce lost compatibility. I did the following:

wget http://www.qe-forge.org/gf/download/frsrelease/240/1075/qe-6.1.tar.gz
tar xvf qe-6.1.tar.gz
cd qe-6.1
wget --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
chmod +x configure-get.sh
./configure-get.sh qe
source /opt/intel/compilers_and_libraries_2017/linux/bin/compilervars.sh intel64
./configure-qe-skx-omp.sh
make pw -j48

Then ls -1 bin/ yields:

dist.x
ev.x
generate_rVV10_kernel_table.x
generate_vdW_kernel_table.x
iotk
iotk_print_kinds.x
iotk.x
kpoints.x
manypw.x
pwi2xsf.x
pw.x

Building just pw.x is for the sake of this test although some elements do not build with make (all), which I consider unrelated to XCONFIGURE.

hfp commented

Forgot to mention, that I have ELPA-2017.05.003 built and located parallel to the QE folder. See my latest note: http://xconfigure.readthedocs.io/qe/README/#note (2017.11.001 does not work).

fspiga commented

I tried to replicate your instructions (and used ELPA 2017.05.003), this is what I obtain

$ make pw
test -d bin || mkdir bin
( cd FFTXlib ; make TLDEPS= all || exit 1 )
make[1]: Entering directory `/rds/project/hpc/rds-hpc-support/fs395/QE/qe-6.1/FFTXlib'
make[1]: Nothing to be done for `all'.
make[1]: Leaving directory `/rds/project/hpc/rds-hpc-support/fs395/QE/qe-6.1/FFTXlib'
cd install ; make -f extlibs_makefile liblapack
make[1]: Entering directory `/rds/project/hpc/rds-hpc-support/fs395/QE/qe-6.1/install'
touch fake_liblapack.a
rm fake_liblapack.a
make[1]: Leaving directory `/rds/project/hpc/rds-hpc-support/fs395/QE/qe-6.1/install'
( cd LAXlib ; make TLDEPS= all || exit 1 )
make[1]: Entering directory `/rds/project/hpc/rds-hpc-support/fs395/QE/qe-6.1/LAXlib'
mpiifort -O2 -align array64byte -threads -heap-arrays 4096  -xCORE-AVX512 -qopt-zmm-usage=high -fp-model fast=2 -complex-limited-range -assume byterecl -qopenmp -nomodule -qopenmp -fpp -D__OPENMP -D__DFTI -D__NON_BLOCKING_SCATTER -D__EXX_ACE -D__MPI -D__SCALAPACK -D__ELPA_2017  -I/usr/local/Cluster-Apps/intel/2017.4/compilers_and_libraries_2017.4.196/linux/mkl/include/fftw -I/usr/local/Cluster-Apps/intel/2017.4/compilers_and_libraries_2017.4.196/linux/mkl/include -I/rds/project/hpc/rds-hpc-support/fs395/QE/qe-6.1/../elpa/default-skx-omp/include/elpa/modules -I/rds/project/hpc/rds-hpc-support/fs395/QE/qe-6.1//include -I../include/ -I/opt/intel/mkl/10.0.3.020/include -I/rds/project/hpc/rds-hpc-support/fs395/QE/qe-6.1/../elpa/default-skx-omp/include/elpa/modules -I../ELPA/src -c dspev_drv.f90
ifort: command line warning #10006: ignoring unknown option '-qopt-zmm-usage=high'
dspev_drv.f90(656): error #7002: Error in opening the compiled module file.  Check INCLUDE paths.   [ELPA1]
     use elpa1
---------^
dspev_drv.f90(708): error #6404: This name does not have a type, and must have an explicit type.   [GET_ELPA_ROW_COL_COMMS]
     ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
------------^
dspev_drv.f90(709): error #6404: This name does not have a type, and must have an explicit type.   [ELPA_SOLVE_EVP_REAL_1STAGE_DOUBLE]
     success = elpa_solve_evp_real_1stage_double(n, n, s, lds, w, vv, lds, SIZE(s,2), nb, mpi_comm_rows, mpi_comm_cols, ortho_comm)
---------------^
compilation aborted for dspev_drv.f90 (code 1)
make[1]: *** [dspev_drv.o] Error 1
make[1]: Leaving directory `/rds/project/hpc/rds-hpc-support/fs395/QE/qe-6.1/LAXlib'
make: *** [libla] Error 1
hfp commented

Hmm, this looks like the ELPA1 module is still not present/found. Did you ran corresponding configure steps for ELPA and QE e.g., ./configure-qe-skx-omp.sh and ./configure-elpa-skx-omp.sh? Please note, the omp in both cases. ( Of course, the above configures are happening in each of the respective folders. )

fspiga commented

Yes, ELPA is present and I used the correct version and I run the skx-omp scripts

$ ls -altr
total 26348
-rw-rw-r--  1 fs395 fs395   982399 Nov  8 12:13 elpa-2017.05.003.tar.gz
drwx--S---  7 fs395 fs395     4096 Feb 16 08:44 ..
-rw-rw-r--  1 fs395 fs395 25974995 Feb 16 08:45 qe-6.1.tar.gz
drwxrwsr-x  3 fs395 fs395     4096 Feb 16 09:09 elpa
drwxrwsr-x  5 fs395 fs395     4096 Feb 16 09:09 .
drwxr-sr-x 16 fs395 fs395     4096 Feb 16 09:17 elpa-2017.05.003
drwxrwsr-x 29 fs395 fs395     4096 Feb 16 09:26 qe-6.1

I am using IFORT 17.0.4 20170411 and Intel MPI Version 2017 Update 3 Build 20170405