Error in vaspout.h5
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Error in vaspout.h5
Dear Users and experts
Can any one point my mistakes in compiling vasp error with vhdf5.F
I guess this FORTRAN program is not responding to hdf5
Hdf5 compiled fine with NO ERROR
1- (base) [root@192 sherifyehia]# grep H5_VERS_INFO /usr/local/hdf5/include/H5public.h
#define H5_VERS_INFO “HDF5 library version: 1.12.2”
2- [sherifyehia@192 ~]$ which h5dump
/opt/intel/oneapi/intelpython/latest/bin/h5dump
But vasp when we switch the HDF5 key gives the following errors
Here are a sample of the given errors
vhdf5_base.o: In function `vhdf5_base_mp_vh5_start_':
vhdf5_base.f90:(.text+0x46): undefined reference to `h5lib_mp_h5open_f_'
vhdf5_base.f90:(.text+0x52): undefined reference to `h5global_mp_h5p_link_create_f_'
vhdf5_base.f90:(.text+0x60): undefined reference to `h5p_mp_h5pcreate_f_'
vhdf5_base.f90:(.text+0x7a): undefined reference to `h5p_mp_h5pset_create_inter_group_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_end_':
vhdf5_base.f90:(.text+0x96): undefined reference to `h5lib_mp_h5close_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_open_read_':
vhdf5_base.f90:(.text+0xa8): undefined reference to `h5global_mp_h5f_acc_rdonly_f_'
vhdf5_base.f90:(.text+0xb4): undefined reference to `h5f_mp_h5fopen_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_open_readwrite_':
vhdf5_base.f90:(.text+0xd3): undefined reference to `h5global_mp_h5f_acc_rdwr_f_'
vhdf5_base.f90:(.text+0xe5): undefined reference to `h5f_mp_h5fopen_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_close_':
vhdf5_base.f90:(.text+0xf6): undefined reference to `h5f_mp_h5fclose_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_create_':
vhdf5_base.f90:(.text+0x11e): undefined reference to `h5global_mp_h5f_acc_excl_f_'
vhdf5_base.f90:(.text+0x132): undefined reference to `h5f_mp_h5fcreate_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_create_or_overwrite_':
vhdf5_base.f90:(.text+0x15e): undefined reference to `h5global_mp_h5f_acc_trunc_f_'
vhdf5_base.f90:(.text+0x172): undefined reference to `h5f_mp_h5fcreate_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_close_writing_':
vhdf5_base.f90:(.text+0x19a): undefined reference to `h5f_mp_h5fclose_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_flush_':
vhdf5_base.f90:(.text+0x2cf): undefined reference to `h5global_mp_h5f_scope_local_f_'
vhdf5_base.f90:(.text+0x2de): undefined reference to `h5f_mp_h5fflush_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_group_open_':
vhdf5_base.f90:(.text+0x2fc): undefined reference to `h5g_mp_h5gopen_f_'
Please see my linker
total 20340
drwxr-xr-x. 2 root root 4096 Jan 18 15:32 .
drwxr-xr-x. 6 root root 56 Jan 18 15:32 …
-rw-r–r--. 1 root root 11791634 Jan 18 15:31 libhdf5.a
-rw-r–r--. 1 root root 1369916 Jan 18 15:31 libhdf5_cpp.a
-rwxr-xr-x. 1 root root 992 Jan 18 15:31 libhdf5_cpp.la
lrwxrwxrwx. 1 root root 22 Jan 18 15:31 libhdf5_cpp.so -> libhdf5_cpp.so.200.2.0
lrwxrwxrwx. 1 root root 22 Jan 18 15:31 libhdf5_cpp.so.200 -> libhdf5_cpp.so.200.2.0
-rwxr-xr-x. 1 root root 549232 Jan 18 15:31 libhdf5_cpp.so.200.2.0
-rw-r–r--. 1 root root 543800 Jan 18 15:32 libhdf5_fortran.a
-rwxr-xr-x. 1 root root 1020 Jan 18 15:32 libhdf5_fortran.la
lrwxrwxrwx. 1 root root 26 Jan 18 15:32 libhdf5_fortran.so -> libhdf5_fortran.so.200.1.1
lrwxrwxrwx. 1 root root 26 Jan 18 15:32 libhdf5_fortran.so.200 -> libhdf5_fortran.so.200.1.1
-rwxr-xr-x. 1 root root 482024 Jan 18 15:32 libhdf5_fortran.so.200.1.1
-rw-r–r--. 1 root root 284340 Jan 18 15:32 libhdf5_hl.a
-rw-r–r--. 1 root root 18232 Jan 18 15:32 libhdf5_hl_cpp.a
-rwxr-xr-x. 1 root root 1082 Jan 18 15:32 libhdf5_hl_cpp.la
lrwxrwxrwx. 1 root root 25 Jan 18 15:32 libhdf5_hl_cpp.so -> libhdf5_hl_cpp.so.200.1.0
lrwxrwxrwx. 1 root root 25 Jan 18 15:32 libhdf5_hl_cpp.so.200 -> libhdf5_hl_cpp.so.200.1.0
-rwxr-xr-x. 1 root root 19192 Jan 18 15:32 libhdf5_hl_cpp.so.200.1.0
lrwxrwxrwx. 1 root root 19 Jan 18 15:32 libhdf5_hl_fortran.a -> libhdf5hl_fortran.a
-rw-r–r--. 1 root root 250566 Jan 18 15:32 libhdf5hl_fortran.a
-rwxr-xr-x. 1 root root 1107 Jan 18 15:32 libhdf5hl_fortran.la
lrwxrwxrwx. 1 root root 20 Jan 18 15:32 libhdf5_hl_fortran.so -> libhdf5hl_fortran.so
lrwxrwxrwx. 1 root root 28 Jan 18 15:32 libhdf5hl_fortran.so -> libhdf5hl_fortran.so.200.0.2
lrwxrwxrwx. 1 root root 28 Jan 18 15:32 libhdf5hl_fortran.so.200 -> libhdf5hl_fortran.so.200.0.2
-rwxr-xr-x. 1 root root 217072 Jan 18 15:32 libhdf5hl_fortran.so.200.0.2
-rwxr-xr-x. 1 root root 994 Jan 18 15:32 libhdf5_hl.la
lrwxrwxrwx. 1 root root 21 Jan 18 15:32 libhdf5_hl.so -> libhdf5_hl.so.200.1.0
lrwxrwxrwx. 1 root root 21 Jan 18 15:32 libhdf5_hl.so.200 -> libhdf5_hl.so.200.1.0
-rwxr-xr-x. 1 root root 155640 Jan 18 15:32 libhdf5_hl.so.200.1.0
-rwxr-xr-x. 1 root root 942 Jan 18 15:31 libhdf5.la
-rw-r–r--. 1 root root 4307 Jan 18 15:31 libhdf5.settings
lrwxrwxrwx. 1 root root 18 Jan 18 15:31 libhdf5.so -> libhdf5.so.200.2.0
lrwxrwxrwx. 1 root root 18 Jan 18 15:31 libhdf5.so.200 -> libhdf5.so.200.2.0
-rwxr-xr-x. 1 root root 5087776 Jan 18 15:31 libhdf5.so.200.2.0
(base) [sherifyehia@192 /]$
How to fix that
Thanks all
Can any one point my mistakes in compiling vasp error with vhdf5.F
I guess this FORTRAN program is not responding to hdf5
Hdf5 compiled fine with NO ERROR
1- (base) [root@192 sherifyehia]# grep H5_VERS_INFO /usr/local/hdf5/include/H5public.h
#define H5_VERS_INFO “HDF5 library version: 1.12.2”
2- [sherifyehia@192 ~]$ which h5dump
/opt/intel/oneapi/intelpython/latest/bin/h5dump
But vasp when we switch the HDF5 key gives the following errors
Here are a sample of the given errors
vhdf5_base.o: In function `vhdf5_base_mp_vh5_start_':
vhdf5_base.f90:(.text+0x46): undefined reference to `h5lib_mp_h5open_f_'
vhdf5_base.f90:(.text+0x52): undefined reference to `h5global_mp_h5p_link_create_f_'
vhdf5_base.f90:(.text+0x60): undefined reference to `h5p_mp_h5pcreate_f_'
vhdf5_base.f90:(.text+0x7a): undefined reference to `h5p_mp_h5pset_create_inter_group_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_end_':
vhdf5_base.f90:(.text+0x96): undefined reference to `h5lib_mp_h5close_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_open_read_':
vhdf5_base.f90:(.text+0xa8): undefined reference to `h5global_mp_h5f_acc_rdonly_f_'
vhdf5_base.f90:(.text+0xb4): undefined reference to `h5f_mp_h5fopen_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_open_readwrite_':
vhdf5_base.f90:(.text+0xd3): undefined reference to `h5global_mp_h5f_acc_rdwr_f_'
vhdf5_base.f90:(.text+0xe5): undefined reference to `h5f_mp_h5fopen_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_close_':
vhdf5_base.f90:(.text+0xf6): undefined reference to `h5f_mp_h5fclose_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_create_':
vhdf5_base.f90:(.text+0x11e): undefined reference to `h5global_mp_h5f_acc_excl_f_'
vhdf5_base.f90:(.text+0x132): undefined reference to `h5f_mp_h5fcreate_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_create_or_overwrite_':
vhdf5_base.f90:(.text+0x15e): undefined reference to `h5global_mp_h5f_acc_trunc_f_'
vhdf5_base.f90:(.text+0x172): undefined reference to `h5f_mp_h5fcreate_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_close_writing_':
vhdf5_base.f90:(.text+0x19a): undefined reference to `h5f_mp_h5fclose_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_file_flush_':
vhdf5_base.f90:(.text+0x2cf): undefined reference to `h5global_mp_h5f_scope_local_f_'
vhdf5_base.f90:(.text+0x2de): undefined reference to `h5f_mp_h5fflush_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_group_open_':
vhdf5_base.f90:(.text+0x2fc): undefined reference to `h5g_mp_h5gopen_f_'
Please see my linker
total 20340
drwxr-xr-x. 2 root root 4096 Jan 18 15:32 .
drwxr-xr-x. 6 root root 56 Jan 18 15:32 …
-rw-r–r--. 1 root root 11791634 Jan 18 15:31 libhdf5.a
-rw-r–r--. 1 root root 1369916 Jan 18 15:31 libhdf5_cpp.a
-rwxr-xr-x. 1 root root 992 Jan 18 15:31 libhdf5_cpp.la
lrwxrwxrwx. 1 root root 22 Jan 18 15:31 libhdf5_cpp.so -> libhdf5_cpp.so.200.2.0
lrwxrwxrwx. 1 root root 22 Jan 18 15:31 libhdf5_cpp.so.200 -> libhdf5_cpp.so.200.2.0
-rwxr-xr-x. 1 root root 549232 Jan 18 15:31 libhdf5_cpp.so.200.2.0
-rw-r–r--. 1 root root 543800 Jan 18 15:32 libhdf5_fortran.a
-rwxr-xr-x. 1 root root 1020 Jan 18 15:32 libhdf5_fortran.la
lrwxrwxrwx. 1 root root 26 Jan 18 15:32 libhdf5_fortran.so -> libhdf5_fortran.so.200.1.1
lrwxrwxrwx. 1 root root 26 Jan 18 15:32 libhdf5_fortran.so.200 -> libhdf5_fortran.so.200.1.1
-rwxr-xr-x. 1 root root 482024 Jan 18 15:32 libhdf5_fortran.so.200.1.1
-rw-r–r--. 1 root root 284340 Jan 18 15:32 libhdf5_hl.a
-rw-r–r--. 1 root root 18232 Jan 18 15:32 libhdf5_hl_cpp.a
-rwxr-xr-x. 1 root root 1082 Jan 18 15:32 libhdf5_hl_cpp.la
lrwxrwxrwx. 1 root root 25 Jan 18 15:32 libhdf5_hl_cpp.so -> libhdf5_hl_cpp.so.200.1.0
lrwxrwxrwx. 1 root root 25 Jan 18 15:32 libhdf5_hl_cpp.so.200 -> libhdf5_hl_cpp.so.200.1.0
-rwxr-xr-x. 1 root root 19192 Jan 18 15:32 libhdf5_hl_cpp.so.200.1.0
lrwxrwxrwx. 1 root root 19 Jan 18 15:32 libhdf5_hl_fortran.a -> libhdf5hl_fortran.a
-rw-r–r--. 1 root root 250566 Jan 18 15:32 libhdf5hl_fortran.a
-rwxr-xr-x. 1 root root 1107 Jan 18 15:32 libhdf5hl_fortran.la
lrwxrwxrwx. 1 root root 20 Jan 18 15:32 libhdf5_hl_fortran.so -> libhdf5hl_fortran.so
lrwxrwxrwx. 1 root root 28 Jan 18 15:32 libhdf5hl_fortran.so -> libhdf5hl_fortran.so.200.0.2
lrwxrwxrwx. 1 root root 28 Jan 18 15:32 libhdf5hl_fortran.so.200 -> libhdf5hl_fortran.so.200.0.2
-rwxr-xr-x. 1 root root 217072 Jan 18 15:32 libhdf5hl_fortran.so.200.0.2
-rwxr-xr-x. 1 root root 994 Jan 18 15:32 libhdf5_hl.la
lrwxrwxrwx. 1 root root 21 Jan 18 15:32 libhdf5_hl.so -> libhdf5_hl.so.200.1.0
lrwxrwxrwx. 1 root root 21 Jan 18 15:32 libhdf5_hl.so.200 -> libhdf5_hl.so.200.1.0
-rwxr-xr-x. 1 root root 155640 Jan 18 15:32 libhdf5_hl.so.200.1.0
-rwxr-xr-x. 1 root root 942 Jan 18 15:31 libhdf5.la
-rw-r–r--. 1 root root 4307 Jan 18 15:31 libhdf5.settings
lrwxrwxrwx. 1 root root 18 Jan 18 15:31 libhdf5.so -> libhdf5.so.200.2.0
lrwxrwxrwx. 1 root root 18 Jan 18 15:31 libhdf5.so.200 -> libhdf5.so.200.2.0
-rwxr-xr-x. 1 root root 5087776 Jan 18 15:31 libhdf5.so.200.2.0
(base) [sherifyehia@192 /]$
How to fix that
Thanks all
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- Newbie
- Posts: 6
- Joined: Wed Aug 24, 2022 5:36 pm
Error In Hdf5 Installation
Dear Experts
I getting error when I switch CPP_OPTIONS in the makefile.include
# HDF5-support (optional but strongly recommended)
CPP_OPTIONS += -DVASP_HDF5
HDF5_ROOT ?= /usr/local/hdf5
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran -lhdf5
INCS += -I$(HDF5_ROOT)/include
Please see the portion the error
vhdf5_base.o: In function `vhdf5_base_mp_vh5_start_':
vhdf5_base.f90:(.text+0x46): undefined reference to `h5lib_mp_h5open_f_'
vhdf5_base.f90:(.text+0x52): undefined reference to `h5global_mp_h5p_link_create_f_'
vhdf5_base.f90:(.text+0x60): undefined reference to `h5p_mp_h5pcreate_f_'
vhdf5_base.f90:(.text+0x7a): undefined reference to `h5p_mp_h5pset_create_inter_group_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_end_':
vhdf5_base.f90:(.text+0x96): undefined reference to `h5lib_mp_h5close_f_'
Can you help me out
Thank you
I getting error when I switch CPP_OPTIONS in the makefile.include
# HDF5-support (optional but strongly recommended)
CPP_OPTIONS += -DVASP_HDF5
HDF5_ROOT ?= /usr/local/hdf5
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran -lhdf5
INCS += -I$(HDF5_ROOT)/include
Please see the portion the error
vhdf5_base.o: In function `vhdf5_base_mp_vh5_start_':
vhdf5_base.f90:(.text+0x46): undefined reference to `h5lib_mp_h5open_f_'
vhdf5_base.f90:(.text+0x52): undefined reference to `h5global_mp_h5p_link_create_f_'
vhdf5_base.f90:(.text+0x60): undefined reference to `h5p_mp_h5pcreate_f_'
vhdf5_base.f90:(.text+0x7a): undefined reference to `h5p_mp_h5pset_create_inter_group_f_'
vhdf5_base.o: In function `vhdf5_base_mp_vh5_end_':
vhdf5_base.f90:(.text+0x96): undefined reference to `h5lib_mp_h5close_f_'
Can you help me out
Thank you
-
- Global Moderator
- Posts: 341
- Joined: Fri Nov 08, 2019 7:18 am
Re: Error in vaspout.h5
I expect that if you run
in your VASP directory, you will see something like
among the list of linked libraries.
If that is the case then you need to set your LD_LIBRARY_PATH to include the path to your libhdf5.
If the error happens already during the linking step in the compilation then your HDF5_ROOT is not set appropriately.
Code: Select all
ldd bin/vasp_std
Code: Select all
libhdf5.so => not found
If that is the case then you need to set your LD_LIBRARY_PATH to include the path to your libhdf5.
If the error happens already during the linking step in the compilation then your HDF5_ROOT is not set appropriately.
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- Newbie
- Posts: 6
- Joined: Wed Aug 24, 2022 5:36 pm
Re: Error in vaspout.h5
Thank for your quick answer
As you advice
[sherifyehia@192 vasp.6.3.2]$ ldd bin/vasp_std
linux-vdso.so.1 (0x00007ffcb7777000)
libmkl_intel_lp64.so.2 => /opt/intel/oneapi/mkl/2023.0.0/lib/intel64/libmkl_intel_lp64.so.2 (0x00007f3b3098e000)
libmkl_intel_thread.so.2 => /opt/intel/oneapi/mkl/2023.0.0/lib/intel64/libmkl_intel_thread.so.2 (0x00007f3b2d1f5000)
libmkl_core.so.2 => /opt/intel/oneapi/mkl/2023.0.0/lib/intel64/libmkl_core.so.2 (0x00007f3b28e13000)
libiomp5.so => /opt/intel/oneapi/compiler/2023.0.0/linux/compiler/lib/intel64_lin/libiomp5.so (0x00007f3b289cd000)
libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007f3b28638000)
libmkl_scalapack_lp64.so.2 => /opt/intel/oneapi/mkl/2023.0.0/lib/intel64/libmkl_scalapack_lp64.so.2 (0x00007f3b27f0b000)
libmkl_blacs_intelmpi_lp64.so.2 => /opt/intel/oneapi/mkl/2023.0.0/lib/intel64/libmkl_blacs_intelmpi_lp64.so.2 (0x00007f3b31d8d000)
libm.so.6 => /lib64/libm.so.6 (0x00007f3b27b89000)
libdl.so.2 => /lib64/libdl.so.2 (0x00007f3b27985000)
libmpifort.so.12 => /opt/intel/oneapi/mpi/2021.8.0/lib/libmpifort.so.12 (0x00007f3b275d1000)
libmpi.so.12 => /opt/intel/oneapi/mpi/2021.8.0/lib/release/libmpi.so.12 (0x00007f3b25cb4000)
librt.so.1 => /lib64/librt.so.1 (0x00007f3b25aac000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f3b2588c000)
libc.so.6 => /lib64/libc.so.6 (0x00007f3b254c7000)
libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f3b252af000)
/lib64/ld-linux-x86-64.so.2 (0x00007f3b31bba000)
Could you help me to point my mistake
Thanks very much
As you advice
[sherifyehia@192 vasp.6.3.2]$ ldd bin/vasp_std
linux-vdso.so.1 (0x00007ffcb7777000)
libmkl_intel_lp64.so.2 => /opt/intel/oneapi/mkl/2023.0.0/lib/intel64/libmkl_intel_lp64.so.2 (0x00007f3b3098e000)
libmkl_intel_thread.so.2 => /opt/intel/oneapi/mkl/2023.0.0/lib/intel64/libmkl_intel_thread.so.2 (0x00007f3b2d1f5000)
libmkl_core.so.2 => /opt/intel/oneapi/mkl/2023.0.0/lib/intel64/libmkl_core.so.2 (0x00007f3b28e13000)
libiomp5.so => /opt/intel/oneapi/compiler/2023.0.0/linux/compiler/lib/intel64_lin/libiomp5.so (0x00007f3b289cd000)
libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007f3b28638000)
libmkl_scalapack_lp64.so.2 => /opt/intel/oneapi/mkl/2023.0.0/lib/intel64/libmkl_scalapack_lp64.so.2 (0x00007f3b27f0b000)
libmkl_blacs_intelmpi_lp64.so.2 => /opt/intel/oneapi/mkl/2023.0.0/lib/intel64/libmkl_blacs_intelmpi_lp64.so.2 (0x00007f3b31d8d000)
libm.so.6 => /lib64/libm.so.6 (0x00007f3b27b89000)
libdl.so.2 => /lib64/libdl.so.2 (0x00007f3b27985000)
libmpifort.so.12 => /opt/intel/oneapi/mpi/2021.8.0/lib/libmpifort.so.12 (0x00007f3b275d1000)
libmpi.so.12 => /opt/intel/oneapi/mpi/2021.8.0/lib/release/libmpi.so.12 (0x00007f3b25cb4000)
librt.so.1 => /lib64/librt.so.1 (0x00007f3b25aac000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f3b2588c000)
libc.so.6 => /lib64/libc.so.6 (0x00007f3b254c7000)
libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f3b252af000)
/lib64/ld-linux-x86-64.so.2 (0x00007f3b31bba000)
Could you help me to point my mistake
Thanks very much
-
- Global Moderator
- Posts: 341
- Joined: Fri Nov 08, 2019 7:18 am
Re: Error in vaspout.h5
Well, there is no HDF5 library on that list. Could that be an executable from a previous compilation? I suspect that you did not set the HDF5_ROOT correctly in your makefile.include.
-
- Newbie
- Posts: 6
- Joined: Wed Aug 24, 2022 5:36 pm
Re: Error in vaspout.h5
Thanks for your reply
Kindly see below a copy of my makefile.include which gives error.
Please pay attention that when switching the option "CPP_OPTIONS+= -DVASP_HDF5" (On)
shows no error, other wise, there is error i.e. no executable file under bin.
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpiifort -qopenmp
FCL = mpiifort
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = icpc
LLIBS = -lstdc++
##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##
# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -march=core-avx2
FFLAGS += $(VASP_TARGET_CPU)
# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -qmkl
MKLROOT ?= /opt/intel/oneapi/mkl/2023.0.0/lib/intel64
LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 -lmkl_intel_thread
INCS =-I$(MKLROOT)/include/fftw
# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT ?= /home/sherifyehia/hdf5-1.8.14
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran -lhdf5
INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (hardly any benefit in combination with MKL's FFTs)
FCL = mpiifort fftlib.o -qmkl
CXX_FFTLIB = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
LIBS += fftlib
Kindly see below a copy of my makefile.include which gives error.
Please pay attention that when switching the option "CPP_OPTIONS+= -DVASP_HDF5" (On)
shows no error, other wise, there is error i.e. no executable file under bin.
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpiifort -qopenmp
FCL = mpiifort
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = icpc
LLIBS = -lstdc++
##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##
# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -march=core-avx2
FFLAGS += $(VASP_TARGET_CPU)
# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -qmkl
MKLROOT ?= /opt/intel/oneapi/mkl/2023.0.0/lib/intel64
LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 -lmkl_intel_thread
INCS =-I$(MKLROOT)/include/fftw
# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT ?= /home/sherifyehia/hdf5-1.8.14
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran -lhdf5
INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (hardly any benefit in combination with MKL's FFTs)
FCL = mpiifort fftlib.o -qmkl
CXX_FFTLIB = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
LIBS += fftlib
-
- Global Moderator
- Posts: 341
- Joined: Fri Nov 08, 2019 7:18 am
Re: Error in vaspout.h5
Here are a couple of things you can try:
- Please check whether the directory /home/sherifyehia/hdf5-1.8.14 contains the libraries libhdf5_fortran and libhdf5. If only the former is missing you need to reconfigure the HDF5 installation to enable the Fortran library
- Verify that no other HDF5_ROOT is defined
Code: Select all
env | grep HDF5
- Start a clean installation, i.e.,
Code: Select all
make veryclean make all
- Our recommended list of toolchains uses more recent version of the HDF5 library. Please verify the older version is compatible or upgrade to a newer version.