Error when Compiling with Intel OneAPI about dftd4

[awvwgk]

The library is currently not detected correctly by meson, there is a simple workaround presented in grimme-lab/xtb#402, which is basically adding -Dfortran_link_args=-qopenmp in the setup step.

[LePingKYXK]

The library is currently not detected correctly by meson, there is a simple workaround presented in grimme-lab/xtb#402, which is basically adding -Dfortran_link_args=-qopenmp in the setup step.

Thank you very much for your help.
By adding -Dfortran_link_args=-qopenmp flag, it went on. However, a strange error reported.
meson.build:83:8: ERROR: add_install_script args must be strings

Please see the command below.

[root@grape dftd4]# FC=ifort meson setup _build -Dfortran_link_args=-qopenmp
The Meson build system
Version: 0.53.2
Source dir: /opt/dftd4
Build dir: /opt/dftd4/_build
Build type: native build
Project name: dftd4
Project version: 3.2.0
Fortran compiler for the host machine: ifort (intel unknown version "ifort (IFORT) 2021.2.0 20210228")
Fortran linker for the host machine: ifort ld.bfd 2.30-79
Host machine cpu family: x86_64
Host machine cpu: x86_64
C compiler for the host machine: cc (gcc 8.3.1 "cc (GCC) 8.3.1 20191121 (Red Hat 8.3.1-5)")
C linker for the host machine: cc ld.bfd 2.30-79
Run-time dependency OpenMP found: YES 4.5
Library mkl_intel_lp64 found: YES
Library mkl_intel_thread found: YES
Library mkl_core found: YES

|Executing subproject mctc-lib method meson 
|
|Project name: mctc-lib
|Project version: 0.2.2
|Fortran compiler for the host machine: ifort (intel unknown version "ifort (IFORT) 2021.2.0 20210228")
|Fortran linker for the host machine: ifort ld.bfd 2.30-79
|Dependency openmp found: YES 4.5 (cached)
|Program asciidoctor found: YES (/opt/miniconda3/bin/asciidoctor)
|Configuring mctc-convert.1 with command
|Build targets in project: 4
|Subproject mctc-lib finished.


|Executing subproject multicharge method meson 
|
|Project name: multicharge
|Project version: 0.1.1
|Fortran compiler for the host machine: ifort (intel unknown version "ifort (IFORT) 2021.2.0 20210228")
|Fortran linker for the host machine: ifort ld.bfd 2.30-79
|Dependency openmp found: YES 4.5 (cached)
|Library mkl_intel_lp64 found: YES
|Library mkl_intel_thread found: YES
|Library mkl_core found: YES
|Program asciidoctor found: YES (/opt/miniconda3/bin/asciidoctor)
|Configuring multicharge.1 with command
|
||Executing subproject mstore method meson 
||
||Project name: mstore
||Project version: 0.1.2
||Fortran compiler for the host machine: ifort (intel unknown version "ifort (IFORT) 2021.2.0 20210228")
||Fortran linker for the host machine: ifort ld.bfd 2.30-79
||Build targets in project: 10
||Subproject mstore finished.
|
|Build targets in project: 11
|Subproject multicharge finished.

Program tester.py found: YES (/opt/dftd4/app/tester.py)
Program config/install-mod.py found: YES (/opt/dftd4/config/install-mod.py)

meson.build:83:8: ERROR: add_install_script args must be strings

A full log can be found at /opt/dftd4/_build/meson-logs/meson-log.txt
[root@grape dftd4]# 

[awvwgk]

This seems to be an issue with your meson version, try to upgrade to at least 0.55.3

[LePingKYXK]

This seems to be an issue with your meson version, try to upgrade to at least 0.55.3

Thanks for your suggestion. I upgrade meson to the version of 0.55.3. It works fine now.

(base) [root@grape dftd4]# FC=ifort meson setup _build -Dfortran_link_args=-qopenmp
The Meson build system
Version: 0.55.3
Source dir: /opt/dftd4
Build dir: /opt/dftd4/_build
Build type: native build
Using 'PKG_CONFIG_PATH' from environment with value: '/opt/intel/oneapi/mkl/latest/tools/pkgconfig:/opt/intel/oneapi/inspector/2021.2.0/include/pkgconfig/lib64:/opt/intel/oneapi/advisor/2021.2.0/include/pkgconfig/lib64:'
Using 'PKG_CONFIG_PATH' from environment with value: '/opt/intel/oneapi/mkl/latest/tools/pkgconfig:/opt/intel/oneapi/inspector/2021.2.0/include/pkgconfig/lib64:/opt/intel/oneapi/advisor/2021.2.0/include/pkgconfig/lib64:'
Project name: dftd4
Project version: 3.2.0
Using 'FC' from environment with value: 'ifort'
Using 'FC' from environment with value: 'ifort'
Fortran compiler for the host machine: ifort (intel 2021.2.0 "ifort (IFORT) 2021.2.0 20210228")
Fortran linker for the host machine: ifort ld.bfd 2.30-79
Host machine cpu family: x86_64
Host machine cpu: x86_64
C compiler for the host machine: cc (gcc 8.3.1 "cc (GCC) 8.3.1 20191121 (Red Hat 8.3.1-5)")
C linker for the host machine: cc ld.bfd 2.30-79
Run-time dependency OpenMP found: YES 4.5
Library mkl_intel_lp64 found: YES
Library mkl_intel_thread found: YES
Library mkl_core found: YES

|Executing subproject mctc-lib method meson 
|
|Using 'PKG_CONFIG_PATH' from environment with value: '/opt/intel/oneapi/mkl/latest/tools/pkgconfig:/opt/intel/oneapi/inspector/2021.2.0/include/pkgconfig/lib64:/opt/intel/oneapi/advisor/2021.2.0/include/pkgconfig/lib64:'
|Using 'PKG_CONFIG_PATH' from environment with value: '/opt/intel/oneapi/mkl/latest/tools/pkgconfig:/opt/intel/oneapi/inspector/2021.2.0/include/pkgconfig/lib64:/opt/intel/oneapi/advisor/2021.2.0/include/pkgconfig/lib64:'
|Project name: mctc-lib
|Project version: 0.2.2
|Fortran compiler for the host machine: ifort (intel 2021.2.0 "ifort (IFORT) 2021.2.0 20210228")
|Fortran linker for the host machine: ifort ld.bfd 2.30-79
|Dependency openmp found: YES 4.5 (cached)
|Build targets in project: 3
|Subproject mctc-lib finished.


|Executing subproject multicharge method meson 
|
|Using 'PKG_CONFIG_PATH' from environment with value: '/opt/intel/oneapi/mkl/latest/tools/pkgconfig:/opt/intel/oneapi/inspector/2021.2.0/include/pkgconfig/lib64:/opt/intel/oneapi/advisor/2021.2.0/include/pkgconfig/lib64:'
|Using 'PKG_CONFIG_PATH' from environment with value: '/opt/intel/oneapi/mkl/latest/tools/pkgconfig:/opt/intel/oneapi/inspector/2021.2.0/include/pkgconfig/lib64:/opt/intel/oneapi/advisor/2021.2.0/include/pkgconfig/lib64:'
|Project name: multicharge
|Project version: 0.1.1
|Fortran compiler for the host machine: ifort (intel 2021.2.0 "ifort (IFORT) 2021.2.0 20210228")
|Fortran linker for the host machine: ifort ld.bfd 2.30-79
|Dependency openmp found: YES 4.5 (cached)
|Library mkl_intel_lp64 found: YES
|Library mkl_intel_thread found: YES
|Library mkl_core found: YES
|
||Executing subproject mstore method meson 
||
||Using 'PKG_CONFIG_PATH' from environment with value: '/opt/intel/oneapi/mkl/latest/tools/pkgconfig:/opt/intel/oneapi/inspector/2021.2.0/include/pkgconfig/lib64:/opt/intel/oneapi/advisor/2021.2.0/include/pkgconfig/lib64:'
||Using 'PKG_CONFIG_PATH' from environment with value: '/opt/intel/oneapi/mkl/latest/tools/pkgconfig:/opt/intel/oneapi/inspector/2021.2.0/include/pkgconfig/lib64:/opt/intel/oneapi/advisor/2021.2.0/include/pkgconfig/lib64:'
||Project name: mstore
||Project version: 0.1.2
||Fortran compiler for the host machine: ifort (intel 2021.2.0 "ifort (IFORT) 2021.2.0 20210228")
||Fortran linker for the host machine: ifort ld.bfd 2.30-79
||Build targets in project: 7
||Subproject mstore finished.
|
|Build targets in project: 8
|Subproject multicharge finished.

Program tester.py found: YES
Program config/install-mod.py found: YES
Program asciidoctor found: YES
Configuring dftd4.1 with command
Build targets in project: 13

dftd4 3.2.0

  Subprojects
       mctc-lib: YES
         mstore: YES
    multicharge: YES

Found ninja-1.10.2 at /opt/miniconda3/bin/ninja
(base) [root@grape dftd4]#                                                                          :00<00:00, 58.32it/s]

I also run a test. I seems OK.

(base) [root@grape dftd4]# meson test -C _build --print-errorlogs
ninja: Entering directory `/opt/dftd4/_build'
[226/226] Linking target test/unit/tester
 1/38 mctc-lib / math            OK             0.40s
 2/38 mctc-lib / read            OK             0.50s
 3/38 mctc-lib / read-ctfile     OK             0.25s
 4/38 mctc-lib / read-gaussian   OK             0.10s
 5/38 mctc-lib / read-genformat  OK             0.44s
 6/38 mctc-lib / read-pdb        OK             0.39s
 7/38 mctc-lib / read-turbomole  OK             0.13s
 8/38 mctc-lib / read-vasp       OK             0.48s
 9/38 mctc-lib / read-xyz        OK             0.12s
10/38 mctc-lib / symbols         OK             0.49s
11/38 mctc-lib / write           OK             0.49s
12/38 mctc-lib / write-ctfile    OK             0.49s
13/38 mctc-lib / write-gaussian  OK             0.44s
14/38 mctc-lib / write-genformat OK             0.48s
15/38 mctc-lib / write-pdb       OK             1.01s
16/38 mctc-lib / write-turbomole OK             0.28s
17/38 mctc-lib / write-vasp      OK             0.75s
18/38 mctc-lib / write-xyz       OK             0.74s
19/38 multicharge / model        OK             0.98s
20/38 multicharge / ncoord       OK             0.38s
21/38 multicharge / pbc          OK             1.17s
22/38 multicharge / wignerseitz  OK             0.63s
23/38 dftd4 / app-version        OK             0.32s
24/38 dftd4 / app-help           OK             0.32s
25/38 dftd4 / app-license        OK             0.35s
26/38 dftd4 / app-citation       OK             0.33s
27/38 dftd4 / app-noargs         EXPECTEDFAIL   0.32s
28/38 dftd4 / app-energy         SKIP           0.26s
29/38 dftd4 / app-gradient       SKIP           0.18s
30/38 dftd4 / app-properties     SKIP           0.12s
31/38 dftd4 / app-pair-analysis  SKIP           0.04s
32/38 dftd4 / api-test           OK             0.73s
33/38 dftd4 / ncoord             OK             0.64s
34/38 dftd4 / model              OK             0.47s
35/38 dftd4 / dftd4              OK             0.67s
36/38 dftd4 / pairwise           OK             0.57s
37/38 dftd4 / param              OK             0.72s
38/38 dftd4 / periodic           OK             1.04s

Ok:                 33  
Expected Fail:      1   
Fail:               0   
Unexpected Pass:    0   
Skipped:            4   
Timeout:            0   

Full log written to /opt/dftd4/_build/meson-logs/testlog.txt
(base) [root@grape dftd4]# 

[LePingKYXK]

I would like to use the DFT-D4 in VASP code. I noticed that VASP was compiled via the Intel compiler, including icc ,ifort.
However, the DFT-D4 compiled now only with FC=ifort, the C compile is GCC.
Will it be the problem?

[awvwgk]

DFT-D4 in Vasp currently only works with DFT-D4 version 2.5 and Intel Fortran 18, newer Intel versions did break the DFT-D4 implementation in 2.5 and the newer version of DFT-D4 had to break API compatibility in the process of supporting newer Intel Versions. See #85.

[LePingKYXK]

DFT-D4 in Vasp currently only works with DFT-D4 version 2.5 and Intel Fortran 18, newer Intel versions did break the DFT-D4 implementation in 2.5 and the newer version of DFT-D4 had to break API compatibility in the process of supporting newer Intel Versions. See #85.

Thank you for your instruction. That is really a piece of unfortunate information.
I am trying to compile VASP 6.2. The online manual shows that I should activate the following flags in the makefile.include file in order to use dftd4.

CPP_OPTIONS += -DDFTD4
LLIBS       += -Lyour-libdftd4-build -ldftd4
INCS        += -Iyour-libdftd4-build/libdftd4.a.p

Of course, I should replace your-libdftd4-build with the correct directory.
After compiling and installing dftd4-3.2.0, I could not find the libdftd4.a.p file, only the libdftd4.a file in the /opt/dftd4-3.2.0/lib64 directory.

(base) [root@grape lib64]# ls
libdftd4.a  libdftd4.so  libdftd4.so.3  libdftd4.so.3.2.0  pkgconfig

That might another problem beside your mentioned the break of implementation by newer Intel compiler...

[awvwgk]

Looks like the instructions are meant to use dftd4 from the build directory rather than the install directory.

[LePingKYXK]

Looks like the instructions are meant to use dftd4 from the build directory rather than the install directory.

The build directory does not contain the libdftd4.a.p file, neither...

(base) [root@grape lib64]# cd /home/huan/Downloads/dftd4/_build/
(base) [root@grape _build]# ls
app          compile_commands.json  dftd4.1     libdftd4.so    libdftd4.so.3.2.0    meson-info  meson-private      src          test
build.ninja  config                 libdftd4.a  libdftd4.so.3  libdftd4.so.3.2.0.p  meson-logs  meson-uninstalled  subprojects
(base) [root@grape _build]# 
(base) [root@grape _build]# cd libdftd4.so.3.2.0.p/
(base) [root@grape libdftd4.so.3.2.0.p]# ls
dftd4_api.mod               dftd4_data_en.mod        dftd4_ncoord.mod           src_dftd4_blas.f90.o              src_dftd4_data.f90.o           src_dftd4_output.f90.o
dftd4_blas.mod              dftd4_data_hardness.mod  dftd4_output.mod           src_dftd4_charge.f90.o            src_dftd4_data_hardness.f90.o  src_dftd4_param.f90.o
dftd4_charge.mod            dftd4_data.mod           dftd4_param.mod            src_dftd4_cutoff.f90.o            src_dftd4_data_r4r2.f90.o      src_dftd4_reference.f90.o
dftd4_cutoff.mod            dftd4_data_r4r2.mod      dftd4_reference.mod        src_dftd4_damping_atm.f90.o       src_dftd4_data_zeff.f90.o      src_dftd4_utils.f90.o
dftd4_damping_atm.mod       dftd4_data_zeff.mod      dftd4_utils.mod            src_dftd4_damping.f90.o           src_dftd4_disp.f90.o           src_dftd4_version.f90.o
dftd4_damping.mod           dftd4_disp.mod           dftd4_version.mod          src_dftd4_damping_rational.f90.o  src_dftd4.f90.o
dftd4_damping_rational.mod  dftd4.mod                libdftd4.so.3.2.0.symbols  src_dftd4_data_covrad.f90.o       src_dftd4_model.f90.o
dftd4_data_covrad.mod       dftd4_model.mod          src_dftd4_api.f90.o        src_dftd4_data_en.f90.o           src_dftd4_ncoord.f90.o
(base) [root@grape libdftd4.so.3.2.0.p]# 
(base) [root@grape libdftd4.so.3.2.0.p]# ls *.a.p
ls: cannot access '*.a.p': No such file or directory
(base) [root@grape libdftd4.so.3.2.0.p]# 
(base) [root@grape libdftd4.so.3.2.0.p]#