possible bug in VASP 6.4.2 - vasp6.4.2 + hdf5-1.14.1 + intel 202.4
Posted: Sat Mar 09, 2024 10:43 am
Dear users and developers,
recently I got a copy of vasp-6.4.2. With the previous vasp version, I used the Intel mpi compiler - 20202.4 version and found it more effective in our institute cluster.
Our HPC service team, installed hdf5-1.14.1 with intelmpi 2020.4 compilers.
The location of hdf5-1.14.1 lib include and mod files is :
/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/mod/static/ --> for *.mod files
/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/lib ---> for libhdf5* files
/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/include ---> for *.h files
I used makefile.include.intel file from ./arch folder and added the following info for hdf5
# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT ?=/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS += -I$(HDF5_ROOT)/mod/static -I$(HDF5_ROOT)/include
(I tried with -I$(HDF5_ROOT)/mod/shared in separate installation trial)
then I used
$make std
the compilation ends with an error message referring to hdf5 related *.h files
the error message
mpiifort -free - ....
....
...
mpiifort -free -names lowercase -assume byterecl -w -xHOST -O2 -I/cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/mkl/include/fftw -I/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/include -I/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/mod/shared -I/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/mod/static -I/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/include/ -c vhdf5_base.f90
vhdf5_base.F(7): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [H5ES]
use hdf5
------^
vhdf5_base.F(550): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F32LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
---------------------------------------------------------------------------------^
vhdf5_base.F(701): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F32LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
--------------------------------------------------------------------------------^
vhdf5_base.F(725): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F32LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
------------------------------------------------------------------------------^
vhdf5_base.F(790): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F32LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
------------------------------------------------------------------------------^
vhdf5_base.F(908): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F64LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
--------------------------------------------------------------------------------^
vhdf5_base.F(948): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F64LE, dspace, dset, ierr, crp_list, lcpl_id = create_inter_prop); if (ierr/=0) return
--------------------------------------------------------------------------------------------^
vhdf5_base.F(951): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F64LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
----------------------------------------------------------------------------------^
vhdf5_base.F(1025): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F64LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
--------------------------------------------------------------------------------^
vhdf5_base.F(1786): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_STD_I32LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
-------------------------------------------------------------------------------^
vhdf5_base.F(1818): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_STD_I32LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
-------------------------------------------------------------------------------^
vhdf5_base.F(2152): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, string_type, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
-----------------------------------------------------------------------------^
vhdf5_base.F(2189): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, string_type, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
-----------------------------------------------------------------------------^
compilation aborted for vhdf5_base.f90 (code 1)
make[2]: *** [vhdf5_base.o] Error 1
make[2]: Leaving directory `/home/mv27lepe/opt/vasp/vasp6.4.2/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/mv27lepe/opt/vasp/vasp6.4.2/build/std'
make: *** [std] Error 2
using ldd command i see
$ ldd /cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/lib/libhdf5.so
linux-vdso.so.1 => (0x00007fff8379f000)
libm.so.6 => /lib64/libm.so.6 (0x00002b3110af8000)
libdl.so.2 => /lib64/libdl.so.2 (0x00002b3110dfa000)
libmpifort.so.12 => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/libmpifort.so.12 (0x00002b3110ffe000)
libmpi.so.12 => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release/libmpi.so.12 (0x00002b31113bc000)
librt.so.1 => /lib64/librt.so.1 (0x00002b311271c000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x00002b3112924000)
libz.so.1 => /cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/zlib-1.2.13-pyyhme3w754c3gryixx6r4lktjh74p2t/lib/libz.so.1 (0x00002b3112b40000)
libimf.so => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin/libimf.so (0x00002b3112d60000)
libsvml.so => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin/libsvml.so (0x00002b31133e3000)
libirng.so => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin/libirng.so (0x00002b3114eb3000)
libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00002b311521e000)
libintlc.so.5 => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin/libintlc.so.5 (0x00002b3115434000)
libc.so.6 => /lib64/libc.so.6 (0x00002b31156ac000)
/lib64/ld-linux-x86-64.so.2 (0x00002b3110133000)
libfabric.so.1 => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/mpi/intel64/libfabric/lib/libfabric.so.1 (0x00002b3115a7a000)
and
$ module li
Currently Loaded Modulefiles:
1) python/gcc/9.1.0/3.7.4 2) gnuplot/gcc/9.1.0/5.2.5 3) intel/2020.4 4) intelmpi/2020.4 5) hdf5/intel/2020.4/1.14.1
Even though using the same compiler I see the error message related to finding the *mod and *h files.
did anyone face such an issue?
what could be done here to resolve this issue?
Why the VASP compilation is not able to link *mod and *.h files though I use the correct path setting in the makefile.include?
Any suggestion are highly appreciated !!!
Thank you
Best regards,
Muthu,
Researcher
TU Freiberg, Germany
recently I got a copy of vasp-6.4.2. With the previous vasp version, I used the Intel mpi compiler - 20202.4 version and found it more effective in our institute cluster.
Our HPC service team, installed hdf5-1.14.1 with intelmpi 2020.4 compilers.
The location of hdf5-1.14.1 lib include and mod files is :
/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/mod/static/ --> for *.mod files
/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/lib ---> for libhdf5* files
/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/include ---> for *.h files
I used makefile.include.intel file from ./arch folder and added the following info for hdf5
# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT ?=/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS += -I$(HDF5_ROOT)/mod/static -I$(HDF5_ROOT)/include
(I tried with -I$(HDF5_ROOT)/mod/shared in separate installation trial)
then I used
$make std
the compilation ends with an error message referring to hdf5 related *.h files
the error message
mpiifort -free - ....
....
...
mpiifort -free -names lowercase -assume byterecl -w -xHOST -O2 -I/cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/mkl/include/fftw -I/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/include -I/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/mod/shared -I/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/mod/static -I/cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/include/ -c vhdf5_base.f90
vhdf5_base.F(7): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [H5ES]
use hdf5
------^
vhdf5_base.F(550): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F32LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
---------------------------------------------------------------------------------^
vhdf5_base.F(701): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F32LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
--------------------------------------------------------------------------------^
vhdf5_base.F(725): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F32LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
------------------------------------------------------------------------------^
vhdf5_base.F(790): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F32LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
------------------------------------------------------------------------------^
vhdf5_base.F(908): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F64LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
--------------------------------------------------------------------------------^
vhdf5_base.F(948): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F64LE, dspace, dset, ierr, crp_list, lcpl_id = create_inter_prop); if (ierr/=0) return
--------------------------------------------------------------------------------------------^
vhdf5_base.F(951): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F64LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
----------------------------------------------------------------------------------^
vhdf5_base.F(1025): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_IEEE_F64LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
--------------------------------------------------------------------------------^
vhdf5_base.F(1786): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_STD_I32LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
-------------------------------------------------------------------------------^
vhdf5_base.F(1818): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, H5T_STD_I32LE, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
-------------------------------------------------------------------------------^
vhdf5_base.F(2152): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, string_type, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
-----------------------------------------------------------------------------^
vhdf5_base.F(2189): error #6632: Keyword arguments are invalid without an explicit interface. [LCPL_ID]
call h5dcreate_f(locid, dataset_name, string_type, dspace, dset, ierr, lcpl_id = create_inter_prop); if (ierr/=0) return
-----------------------------------------------------------------------------^
compilation aborted for vhdf5_base.f90 (code 1)
make[2]: *** [vhdf5_base.o] Error 1
make[2]: Leaving directory `/home/mv27lepe/opt/vasp/vasp6.4.2/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/mv27lepe/opt/vasp/vasp6.4.2/build/std'
make: *** [std] Error 2
using ldd command i see
$ ldd /cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/hdf5-1.14.1-2-phigtnrjfhcxobrr635hmfh2o2im2imy/lib/libhdf5.so
linux-vdso.so.1 => (0x00007fff8379f000)
libm.so.6 => /lib64/libm.so.6 (0x00002b3110af8000)
libdl.so.2 => /lib64/libdl.so.2 (0x00002b3110dfa000)
libmpifort.so.12 => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/libmpifort.so.12 (0x00002b3110ffe000)
libmpi.so.12 => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib/release/libmpi.so.12 (0x00002b31113bc000)
librt.so.1 => /lib64/librt.so.1 (0x00002b311271c000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x00002b3112924000)
libz.so.1 => /cluster/tools/spack_20230521/opt/spack/linux-centos7-cascadelake/intel-2020.4.0/zlib-1.2.13-pyyhme3w754c3gryixx6r4lktjh74p2t/lib/libz.so.1 (0x00002b3112b40000)
libimf.so => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin/libimf.so (0x00002b3112d60000)
libsvml.so => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin/libsvml.so (0x00002b31133e3000)
libirng.so => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin/libirng.so (0x00002b3114eb3000)
libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00002b311521e000)
libintlc.so.5 => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/compiler/lib/intel64_lin/libintlc.so.5 (0x00002b3115434000)
libc.so.6 => /lib64/libc.so.6 (0x00002b31156ac000)
/lib64/ld-linux-x86-64.so.2 (0x00002b3110133000)
libfabric.so.1 => /cluster/compilers/intel/2020.4/compilers_and_libraries_2020.4.304/linux/mpi/intel64/libfabric/lib/libfabric.so.1 (0x00002b3115a7a000)
and
$ module li
Currently Loaded Modulefiles:
1) python/gcc/9.1.0/3.7.4 2) gnuplot/gcc/9.1.0/5.2.5 3) intel/2020.4 4) intelmpi/2020.4 5) hdf5/intel/2020.4/1.14.1
Even though using the same compiler I see the error message related to finding the *mod and *h files.
did anyone face such an issue?
what could be done here to resolve this issue?
Why the VASP compilation is not able to link *mod and *.h files though I use the correct path setting in the makefile.include?
Any suggestion are highly appreciated !!!
Thank you
Best regards,
Muthu,
Researcher
TU Freiberg, Germany