[gpaw-users] gpaw new version installation

[Ask Hjorth Larsen]

Hi,

2018-08-08 6:20 GMT-05:00 Jingjing SHAO via gpaw-users
<gpaw-users at listserv.fysik.dtu.dk>:
> Dear gpaw developers,
>
> i have installed gpaw 1.3.0 successfully in February by using following
> customize.py
> --------------
> extra_compile_args = ['-std=c99', '-O2','-fPIC','-march=ivybridge']
> compiler = 'cc'
> mpicompiler = 'cc'
> mpilinker= 'cc'
>
> extra_link_args=['-dynamic']
> #extra_link_args=['-dynamic','-shared']
> #(build_ext with shared, install without shared)
> #include paths for libxc
> include_dirs += ['/home/b/becjings/GS_GPAW/xc/include']
> library_dirs = ['/home/b/becjings/GS_GPAW/xc/lib']
>
> # libvdwxc:
> libvdwxc = True
> path = '/home/b/becjings/GS_GPAW/vdW_xc'
> extra_link_args += ['-Wl,-rpath=%s/lib' % path]
> library_dirs += ['%s/lib' % path]
> include_dirs += ['%s/include' % path]
>
> libraries = ['z', 'xc', 'fftw3', 'vdwxc']
>
> scalapack = True
> hdf5 = False
>
> define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')]
> define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')]
> define_macros += [("GPAW_ASYNC",1)]
> define_macros += [("GPAW_MPI2",1)]
> define_macros += [("GPAW_PERFORMANCE_REPORT",1)]
> define_macros += [('GPAW_MR3',1)]
> -----------------------------------------------------------------------------------------------
>
> However with the newest version 1.4.0 it failed at the step python setup.py
> install --home=$comp with error report:
> -----------------------------------------------------------------------------------------------
> build/temp.linux-x86_64-3.3/c/xc/libxc.o: In function `get_fxc_fd_lda':
> /home/b/becjings/GS_GPAW/gpaw/c/xc/libxc.c:38: undefined reference to
> `xc_lda_fxc_fd'
> collect2: error: ld returned 1 exit status
> Traceback (most recent call last):
>   File "setup.py", line 260, in <module>
>     'Topic :: Scientific/Engineering :: Physics'])
>   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/core.py",
> line 148, in setup
>     dist.run_commands()
>   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/dist.py",
> line 929, in run_commands
>     self.run_command(cmd)
>   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/dist.py",
> line 948, in run_command
>     cmd_obj.run()
>   File
> "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/command/install.py",
> line 569, in run
>     self.run_command('build')
>   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/cmd.py", line
> 313, in run_command
>     self.distribution.run_command(command)
>   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/dist.py",
> line 948, in run_command
>     cmd_obj.run()
>   File
> "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/command/build.py",
> line 126, in run
>     self.run_command(cmd_name)
>   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/cmd.py", line
> 313, in run_command
>     self.distribution.run_command(command)
>   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/dist.py",
> line 948, in run_command
>     cmd_obj.run()
>   File "setup.py", line 212, in run
>     assert error == 0
> ----------------------------------------------------------------------------------------------
>
> I have tried modifying the line "extra_link_args=['-dynamic']", but that
> does not really help much. The bash file i have used are attached below.
> I would really appreciate if someone could give me some hint to solve the
> problem.

Your libxc appears to be missing a function called xc_lda_fxc_fd.
Which version of libxc do you have?  In libxc3.0 the function exists:

askhl at hagen:~/install/libxc-3.0.0/lib$ nm libxc.a |grep xc_lda_fxc_fd
0000000000000360 T xc_lda_fxc_fd

Best regards
Ask

>
> Thank you all and have a great day.
>
> Best,
> Jingjing
>
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