Dear jonathan_lahnsteiner
Continuing to my previous post I used the following code to download mistakenly HDF5_VERSION=1.14.0
I know that the recommend one for vasp only version 1.13 is the tested one (sorry for the not intention run ).
source /opt/intel/oneapi/setvars.sh intel64
export HDF5_VERSION=1.14.0
export STRIP_PATCH=$(echo $HDF5_VERSION | awk -F. '{ print $1"."$2 }')
export CC=icx
export CXX=icpx
export FC=ifort
export CFLAGS='-march=core-avx2'
export CXXFLAGS='-march=core-avx2'
export FCFLAGS='-march=core-avx2'
export LDFLAGS=-L/opt/intel/oneapi/mkl/2023.0.0/lib/intel64
wget
https://support.hdfgroup.org/ftp/HDF5/r ... ION.tar.gz
tar -zxvf hdf5-$HDF5_VERSION.tar.gz
cd hdf5-$HDF5_VERSION
./configure --enable-fortran --enable-cxx
make
make check
make install
exit
Because Luckily it work in my case this encourage me to run the test. I got another error
fatal: your current branch 'master' does not have any commits yet
VASP TESTSUITE SHA:
Reference files have been generated with 4 MPI ranks.
Note that tests might fail if an other number of ranks is used!
Executables and additional INCAR tags used for this test:
VASP_TESTSUITE_EXE_STD="mpirun -np 4 /home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_std"
VASP_TESTSUITE_EXE_NCL="mpirun -np 4 /home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_ncl"
VASP_TESTSUITE_EXE_GAM="mpirun -np 4 /home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_gam"
VASP_TESTSUITE_INCAR_PREPEND=""
VASP_TESTSUITE_REFERENCE=""
VASP_TESTSUITE_SKIP_HYB=""
VASP_TESTSUITE_SKIP_NCL=""
VASP_TESTSUITE_SKIP_SOC=""
VASP_TESTSUITE_SKIP_MD=""
VASP_TESTSUITE_SKIP_TBMD=""
VASP_TESTSUITE_SKIP_RPA=""
VASP_TESTSUITE_SKIP_GW=""
VASP_TESTSUITE_SKIP_ACFDT=""
VASP_TESTSUITE_SKIP_CRPA=""
VASP_TESTSUITE_SKIP_BSE=""
VASP_TESTSUITE_SKIP_NOSYM=""
VASP_TESTSUITE_SKIP_VASP6=""
VASP_TESTSUITE_SKIP_GAMMA=""
VASP_TESTSUITE_SKIP_VASP45="Y"
VASP_TESTSUITE_SKIP_VASP46=""
VASP_TESTSUITE_SKIP_LREAL=""
VASP_TESTSUITE_SKIP_LRESP=""
VASP_TESTSUITE_SKIP_PEAD=""
VASP_TESTSUITE_SKIP_NCORE1=""
VASP_TESTSUITE_SKIP_WAN90=""
VASP_TESTSUITE_SKIP_KOPT=""
VASP_TESTSUITE_SKIP_ML=""
VASP_TESTSUITE_SKIP_LIBXC=""
VASP_TESTSUITE_RUN_HYB=""
VASP_TESTSUITE_RUN_NCL=""
VASP_TESTSUITE_RUN_SOC=""
VASP_TESTSUITE_RUN_MD=""
VASP_TESTSUITE_RUN_TBMD=""
VASP_TESTSUITE_RUN_RPA=""
VASP_TESTSUITE_RUN_GW=""
VASP_TESTSUITE_RUN_ACFDT=""
VASP_TESTSUITE_RUN_CRPA=""
VASP_TESTSUITE_RUN_BSE=""
VASP_TESTSUITE_RUN_NOSYM=""
VASP_TESTSUITE_RUN_VASP6=""
VASP_TESTSUITE_RUN_GAMMA=""
VASP_TESTSUITE_RUN_LREAL=""
VASP_TESTSUITE_RUN_LRESP=""
VASP_TESTSUITE_RUN_PEAD=""
VASP_TESTSUITE_RUN_NCORE1=""
VASP_TESTSUITE_RUN_WAN90=""
VASP_TESTSUITE_RUN_KOPT=""
VASP_TESTSUITE_RUN_ML=""
VASP_TESTSUITE_RUN_LIBXC=""
VASP_TESTSUITE_RUN_FAST="Y"
Executed at: 12_25_03/04/23
==================================================================
------------------------------------------------------------------
CASE: andersen_nve
------------------------------------------------------------------
CASE: andersen_nve
entering run_recipe andersen_nve
andersen_nve step STD
------------------------------------------------------------------
andersen_nve step STD
entering run_vasp_g
/home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_gam: error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file: No such file or directory
/home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_gam: error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file: No such file or directory
/home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_gam: error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file: No such file or directory
/home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_gam: error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file: No such file or directory
exiting run_vasp_g
exiting run_recipe andersen_nve
./runtest: line 471: OUTCAR: No such file or directory
ERROR: the test yields different results for the energies, please check
-----------------------------------------------------------------------
paste: energy_outcar: No such file or directory
ERROR: compare_numbertable can't find file energy_outcar
./runtest: line 593: OUTCAR: No such file or directory
ERROR: the test yields different results for the forces, please check
---------------------------------------------------------------------
cat: force: No such file or directory
ERROR: compare_numbertable can't find file force
grep: OUTCAR: No such file or directory
ERROR: the stress tensor is different, please check
---------------------------------------------------
---------------------------------------------------------------------------
WARNING: Number of rows and/or columns in files stress and stress.ref disagree.
Please check! Continuing using the smaller number of columns and/or rows.
---------------------------------------------------------------------------
CASE: andersen_nve_constrain_fixed
------------------------------------------------------------------
CASE: andersen_nve_constrain_fixed
entering run_recipe andersen_nve_constrain_fixed
andersen_nve_constrain_fixed step STD
------------------------------------------------------------------
andersen_nve_constrain_fixed step STD
entering run_vasp_g
/home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_gam: error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file: No such file or directory
/home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_gam: error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file: No such file or directory
/home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_gam: error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file: No such file or directory
/home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_gam: error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file: No such file or directory
exiting run_vasp_g
exiting run_recipe andersen_nve_constrain_fixed
./runtest: line 471: OUTCAR: No such file or directory
ERROR: the test yields different results for the energies, please check
-----------------------------------------------------------------------
paste: energy_outcar: No such file or directory
ERROR: compare_numbertable can't find file energy_outcar
./runtest: line 593: OUTCAR: No such file or directory
ERROR: the test yields different results for the forces, please check
---------------------------------------------------------------------
cat: force: No such file or directory
ERROR: compare_numbertable can't find file force
grep: OUTCAR: No such file or directory
ERROR: the stress tensor is different, please check
---------------------------------------------------
---------------------------------------------------------------------------
WARNING: Number of rows and/or columns in files stress and stress.ref disagree.
Please check! Continuing using the smaller number of columns and/or rows.
---------------------------------------------------------------------------
CASE: andersen_nve_constrain_fixed_RPR
------------------------------------------------------------------
CASE: andersen_nve_constrain_fixed_RPR
entering run_recipe andersen_nve_constrain_fixed_RPR
andersen_nve_constrain_fixed_RPR step STD
------------------------------------------------------------------
andersen_nve_constrain_fixed_RPR step STD
entering run_vasp_g
/home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_gam: error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file: No such file or directory
/home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_gam: error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file: No such file or directory
/home/sherifyehia/Desktop/vasp.6.4.0/testsuite/../bin/vasp_gam: error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file: No such file or directory
I hope you can direct me in case moved to the wrong direction
Thank you very much
Best Regards,
Sherif