Installation and usage of TURBOMOLE > Parallel Runs
Problem while running parallel MPI run for ridft calculation with Hybrid MetaGGA
(1/1)
skundu07:
Hello - I would like to perform a ridft run with M06-2X Functional.
Following key word I am using in my control file (attached)
$dft
functional xcfun set-mgga
functional xcfun m06x2x 1.0
functional xcfun set-hybrid 0.2
grid m3
I am running the job in serial (one core only) and parallel (28 core).
For Serial One Core Calculation methodology - job is running successfully. Working Fine
For MPI Parallel Running (28 Core) -- NOT OKAY. Following error is showing-
========================
internal module stack:
------------------------
ridft
riscf
========================
========================
internal module stack:
------------------------
ridft
riscf
========================
fatal error for MPI rank 25
abnormal termination
ridft ended abnormally
ridft ended abnormally
Abort(-16) on node 25 (rank 25 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, -16) - process 25
fatal error for MPI rank 12
[cli_25]: readline failed
program stopped.
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
ridft_mpi 0000000003839094 Unknown Unknown Unknown
libpthread-2.17.s 00002AAAB21DE370 Unknown Unknown Unknown
libmkl_avx2.so 00002AAAC08605AD mkl_blas_avx2_dge Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
ridft_mpi 0000000003839094 Unknown Unknown Unknown
libpthread-2.17.s 00002AAAB21DE370 Unknown Unknown Unknown
libmkl_avx2.so 00002AAAC0867DF2 mkl_blas_avx2_dge Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
ridft_mpi 0000000003839094 Unknown Unknown Unknown
libpthread-2.17.s 00002AAAB21DE370 Unknown Unknown Unknown
libmkl_avx2.so 00002AAAC0867E47 mkl_blas_avx2_dge Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
ridft_mpi 0000000003839094 Unknown Unknown Unknown
libpthread-2.17.s 00002AAAB21DE370 Unknown Unknown Unknown
libmkl_avx2.so 00002AAAC0867E11 mkl_blas_avx2_dge Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
ridft_mpi 0000000003839094 Unknown Unknown Unknown
libpthread-2.17.s 00002AAAB21DE370 Unknown Unknown Unknown
libmkl_avx2.so 00002AAAC0867DB7 mkl_blas_avx2_dge Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
-------------------------------------------------------
CONTROL FILE:
$title
$symmetry c1
$user-defined bonds file=coord
$coord file=coord
$optimize
internal off
redundant off
cartesian on
global off
basis off
$atoms
si 1-5 \
basis =si def2-TZVPD \
jbas =si universal
o 6-9 \
basis =o def2-TZVPD \
jbas =o universal
h 10-21 \
basis =h def2-TZVPD \
jbas =h universal
$basis file=basis
$scfmo file=mos
$closed shells
a 1-57 ( 2 )
$scfiterlimit 6000
$thize 0.10000000E-04
$thime 5
$scfdamp start=0.300 step=0.050 min=0.100
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$scforbitalshift automatic=.30
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$dft
functional xcfun set-mgga
functional xcfun m06x2x 1.0
functional xcfun set-hybrid 0.2
grid m3
$scfconv 7
$jbas file=auxbasis
$ricore 0
$rij
$rundimensions
natoms=21
nbf(CAO)=537
nbf(AO)=483
$last step define
$end
How do I resolve the parallelization issue for ridft calculation with hybrid meta-gga functional?
Thank
Subrata
uwe:
Hello,
self-defined combinations of functionals are not supported in the MPI version at the moment. Do you run the job on several nodes, or on one machine only?
Regards,
uwe
skundu07:
Thanks Dr. UWE for your kind reply. I am running my job in Single Node with 16 cores. I would like to use M06-2x hybrid functional and it is not available in the libxc.
Do you have any suggestion regarding that?
Thanks
Subrata
uwe:
Hello,
yes, if you use Turbomole 7.4.1, just set:
export PARA_ARCH=SMP
export TM_PAR_OMP=yes
source $TURBODIR/Config_turbo_env
This will invoke the OpenMP version of ridft which is able to use arbitrary functionals and combinations of functionals from XCFun or libxc in the parallel SMP version.
For older versions of Turbomole you can set
export TM_PAR_FORK=yes
instead.
Note for other readers: To use the 'usual' M06-2X functional, it is sufficient to set:
$dft
functional m06-2x
This will also work with the default parallel ridft version.
The input
$dft
functional xcfun set-mgga
functional xcfun m06x2x 1.0
functional xcfun set-hybrid 0.2
includes only the exchange part of M06-2X and adds 20% exact HF exchange to it. This is not M06-2X as the correlation part is missing and the HF exchange for this functional is 54%.
Just to avoid any misunderstandings for those who read this post, searching for a way to use M06-2X in Turbomole...
Regards,
Uwe
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