make test_dftb+ TESTPROC=2 would run the test suite using 2 processes. See the INSTALL.rst file for further details.

from dftbplus.

dear aradi,

thanks for quick replay,
we are unable to be successfull on "make test_dftb+ TESTPROC=2"
see below for the error output

TEST SUMMARY

Match:
None

Not run:
non-scc/decapentaene md/SiH-surface
spin/Fe4 spin/Fe4_Fermi
spin/Fe4_commonFermi non-scc/Si41C23N35
spinorbit/Fe2_dual spinorbit/EuN
dftb+u/Fe4 md/ptcda-xlbomdfast
dftb+u/Fe4_read spinorbit/EuN_customU
spinorbit/Fe2 dispersion/DNA
non-scc/10-0Ctube_Efield geoopt/GaAs_8_latconst
non-scc/10-10Ctube md/ptcda-xlbomdfast-ldep
non-scc/10-0Ctube geoopt/Vsi+O-nonscc
spin/Fe4_noncolinear non-scc/Si_384
non-scc/HBDI-neutral md/DNA
non-scc/HBDI-cationic md/DNA_Berendsen2
scc/C60 md/ptcda-xlbomd
spinorbit/As4S4 md/SiC64-xlbomdfast-T0
dispersion/DNA-damped md/SiC64-xlbomdfast
md/ice_Ic non-scc/Si_216
scc/C60_Fermi md/ptcda-xlbomd-ldep
scc/10-0Ctube-extfield geoopt/Vsi+O
scc/SiC_64 scc/SiC64+V_dynforce

Status: FAIL

Details in:
_autotest/stderror.log
_autotest/tagdiff.log

make[1]: *** [test] Error 1
make[1]: Leaving directory `/opt/apps/dftbplus-master/_build/prog/dftb+'
make: *** [test_dftb+] Error 2
[root@dirac dftbplus-master]#

from dftbplus.

Have a look at the two files with the details as indicated above, maybe you get a hint what happened. Also you can have a look at the output and error of the individual tests in corresponding folders under_build/prog/dftb+/_autotest/

from dftbplus.

The stderror.log and tagdiff.log are empty no info found in those files.

from dftbplus.

Can you please help on these??

from dftbplus.

If
make dftb+
completed without an error, then some possibilities to check are

1. Missing Slater-Koster files for the tests
   ls external/slakos/origin/
   if the utils/get_opt_externals script ran correctly you should see from the top directory of the project

$ ls external/slakos/origin/
hyb-0-2 mio-1-1 pbc-0-3 rare-0-2 README.rst

2. There is a problem with your mpi set up or the compilation of the binary. What happens if after the make test_dftb+ fails you then manually run one of the test examples:

cd _build/prog/dftb+/_autotest/non-scc/Si41C23N35
mpirun -np 2 ../../../dftb+

or

mpiexec -n 2 ../../../dftb+

?

from dftbplus.

I was compiled dftb+ with gcc : 4.9.4. I got the following error.. But make completed. after that make test failed..

mpifx_helper.f90:18.6:

use mpi
1
Fatal Error: Cannot read module file 'mpi.mod' opened at (1), ## because it was created by a different version of GNU Fortran
make[2]: *** [mpifx_helper.o] Error 1
rm mpifx_allreduce.f90 mpifx_bcast.f90 mpifx_finalize.f90 mpifx_helper.f90 mpifx_allgather.f90 mpifx_send.f90 mpifx_barrier.f90 mpifx_init.f90 mpifx_scatter.f90 mpifx_gather.f90 mpifx_constants.f90 mpifx_recv.f90 mpifx_get_processor_name.f90 mpifx_reduce.f90 mpifx_comm.f90 mpifx_common.f90 libmpifx.f90 mpifx_abort.f90
make[2]: Leaving directory /opt/apps/dftbplus-master/_build/external/mpifx' make[1]: *** [libmpifx] Error 2 make[1]: Leaving directory /opt/apps/dftbplus-master/_build/external/mpifx'
make: *** [external_mpifx] Error 2

from dftbplus.

OK, so the compilation failed due to a problem with your system's mpi set up. You will need to work out what is installed (there is not enough detail here to do that).

Do you need to use distributed memory parallelism, since compiling without MPI would bypass this problem? The resulting code is still parallel on shared memory platforms (particularly with thread aware BLAS).

from dftbplus.

we are having gcc 4.9.4, gfortran 4.9.4 and openmpi-3.0.0 in our environment.
Can you help me to configure Distributed memory parallelism in our cluster?
Please provide the requirements, configuration and testing procedures..

from dftbplus.

We do not support gcc/gfortran 4.9.4, you must have at least gfortran 5.4 to compile DFTB+. Otherwise please have a detailed look at INSTALL.rst for general information about configuring installing and testing DFTB+. If you have a DFTB+ specific question, we can try to answer. However, it would be very advisable to ask your local system administrators help, if you are unexperienced with compiling MPI-parallel codes.

from dftbplus.

Greetings.

I follow the instructions for the installation, but when executing the "make test" I have the following errors:

dftbplus/prog/dftb+/make.build:76:
make[1]: *** [test] Error 1

dftbplus /_build/prog/dftb+ makefile:92
make: *** [test_dftb+] Error 2

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