So it seems to works now.
The last messages are probably because you are using -it with a
perfectly converged calculation.
Remove (temporarely) the -it flag from the runsp_lapw
and remember: -it may only be faster for surfaces and large cells.
On 5/7/19 4:30 PM, webfin...@ukr.net wrote:
Dear Prof. Blaha,
I'm using intel mpi 2019.3.199
the scalapack and blacs libs are located in the intel
compilers_and_libraries_2019.3.199 folder
OPTIONS file:
current:FOPT:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -assume buffered_io -I$(MKLROOT)/include
current:FPOPT:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -assume buffered_io -I$(MKLROOT)/include
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/intel64 -lpthread -lm -ldl
-liomp5
current:DPARALLEL:-DParallel
current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
current:FFTWROOT:/gpfs/home/ser/Install/FFTW/
current:FFTW_VERSION:FFTW3
current:FFTW_LIB:lib
current:FFTW_LIBNAME:fftw3
current:LIBXCROOT:/gpfs/home/ser/Install/LIBXC/
current:LIBXC_FORTRAN:xcf03
current:LIBXC_LIBNAME:xc
current:LIBXC_LIBDNAME:lib/
current:SCALAPACKROOT:/gpfs/softs/cluster/intel/psxe/2019.3/compilers_and_libraries_2019.3.199/linux/mkl/lib/
current:SCALAPACK_LIBNAME:mkl_scalapack_lp64
current:BLACSROOT:/gpfs/softs/cluster/intel/psxe/2019.3/compilers_and_libraries_2019.3.199/linux/mkl/lib/
current:BLACS_LIBNAME:mkl_blacs_intelmpi_lp64
current:ELPAROOT:
current:ELPA_VERSION:
current:MPIRUN:srun -K -N_nodes_ -n_NP_ -r_offset_ _PINNING_ _EXEC_
(changed to mpirun)
current:CORES_PER_NODE:1
current:MKL_TARGET_ARCH:intel64
part of .bashrc
module load gcc/7.3.0
module add compiler/intel/2019.3.199
module load mpi/intel/2019.3.199
source
/gpfs/softs/cluster/intel/psxe/2019.3/compilers_and_libraries_2019.3.199/linux/bin/compilervars.sh
intel64
source
/gpfs/softs/cluster/intel/psxe/2019.3/compilers_and_libraries_2019.3.199/linux/mpi/intel64/bin/mpivars.sh
in the interactive mode
mpirun -np 4 $WIENROOT/lapw0_mpi lapw0.def
results in LAPW0 END
Actually, after I commented the following line in my script
"if($natom < $nproc) set nproc0=$natom"
the "permission denied" error disappeared and mpi starts with the
following output:
32 nodes for this job: n073 n073 n073 n073 n073 n073 n073 n073 n073
n073 n073 n073 n073 n073 n073 n073 n074 n074 n074 n074 n074 n074
n074 n074 n074 n074 n074 n074 n074 n074 n074 n074
LAPW0 END
[1] Done mpirun -n 32 -machinefile
.machine0 /gpfs/home/ser/wienroot_v18/lapw0_mpi lapw0.def >> .time00
Force-convergence not possible. Forces not present.
LAPW1 END
[1] + Done ( cd $PWD; $t $ttt; rm -f
.lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 END
[1] + Done ( cd $PWD; $t $ttt; rm -f
.lock_$lockfile[$p] ) >> .time1_$loop
LAPW2 - FERMI; weights written
LAPW2 - FERMI; weights written
CORE END
CORE END
MIXER END
At the same time in dayfile:
Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
....
and in scf file
:seclit_par: estimate of singular value, factor: 0.3125E-01
0.1000E-14
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
1 0.8207E-20
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
2 0.6228E-19
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
3 0.6073E-19
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
4 0.6256E-19
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
5 0.9136E-19
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
6 0.9098E-19
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
7 0.7724E-19
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
8 0.7724E-19
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
9 0.7534E-19
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
10 0.2265E-19
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
11 0.2059E-19
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
12 0.2059E-19
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
13 0.8401E-18
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
14 0.8294E-18
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
15 0.1019E-19
:WARN :seclit_par-stability trick active for: eigenvalue, sproj_ii
16 0.2041E-19
This messages are absent in case of k-point parallelization
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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