Comments (9)
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.
from dftd4.
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]#
from dftd4.
This seems to be an issue with your meson version, try to upgrade to at least 0.55.3
from dftd4.
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]#
from dftd4.
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?
from dftd4.
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.
from dftd4.
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...
from dftd4.
Looks like the instructions are meant to use dftd4 from the build directory rather than the install directory.
from dftd4.
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]#
from dftd4.
Related Issues (20)
- Do vasp implementations of DFT-D3 and D4 contain the ATM three-body term? HOT 2
- Non-zero D4 interaction energy in dissociation limit HOT 7
- Spurious forces for PdAg system HOT 3
- Changes from older version of dftd4 HOT 1
- Duplicate `-qopenmp` flag in dftd4.pc file. HOT 4
- Inquiry on Fortran Compiler Version Matching Requirements for Building Vasp with dftd4 Support. HOT 1
- About the `Skipped` testing examples. HOT 1
- About the directory `libdftd4.a.p`. HOT 1
- Applying vdW Dispersion Correction in DFPT Calculations with DFT-D4. HOT 1
- ld is unable to find library during linking process
- D4 dispersion with B97D functional HOT 1
- Energy is changing depending on number of OMP_THREADS HOT 5
- Trouble building using AOCC compilers on AMD EPYC processors (NERSC Perlmutter) HOT 4
- PySCF interface retrieves incorrect atomic numbers if ECPs are used HOT 2
- Question on abbreviate used HOT 2
- Intel oneapi/2024.2.0: `config/meson.build:78:4: ERROR: Problem encountered: MKL not supported for this compiler`. HOT 6
- gfortran 11.4 cannot compile - /usr/bin/ld: cannot find -lFALSE: No such file or directory HOT 3
- Failed to build VASP 6.4.3 with DFT-D4 3.6.0/3.7.0 HOT 1
- B3LYP with VWN3 or VWN5? HOT 2
- segmentation fault for gradient evaluation of 700 atoms in PBC for dftd4, which is okay in vasp HOT 9
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from dftd4.