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lidx123

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lidx123

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
6Â¥: Originally posted by KalaShayminS at 2014-10-08 23:16:02
²Î¼û³ÌÐò×Ô¼ºµÄ˵Ã÷£¬configureµÄʱºò¼ÓÉÏÑ¡Ïî
--with-dft-flavor=libxc...

ÒѾ­ÏÂÔØÁËlibxc
# ./configure --with-dft-flavor=libxc
#make
#make install
µ«ÊÇÔÚ# ./configure --with-dft-flavor=libxcʱ£¬³öÏÖconfigure: WARNING: unrecognized options: --with-dft-flavor
½ÓÏÂÀ´µÄmake,³öÏÖ£º
make[2]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/testsuite'
make[2]: Entering directory `/home/administrator/lidx/libxc-2.0.1'
make[2]: Leaving directory `/home/administrator/lidx/libxc-2.0.1'
make[1]: Leaving directory `/home/administrator/lidx/libxc-2.0.1'
½Ó×Åmake installʱ£¬³öÏÖ´íÎó
administrator@ubuntu:~/lidx/libxc-2.0.1$ sudo make install
[sudo] password for administrator:
Making install in build
make[1]: Entering directory `/home/administrator/lidx/libxc-2.0.1/build'
make[2]: Entering directory `/home/administrator/lidx/libxc-2.0.1/build'
make[2]: Nothing to be done for `install-exec-am'.
/bin/mkdir -p '/opt/etsf/lib/pkgconfig'
/usr/bin/install -c -m 644 libxc.pc '/opt/etsf/lib/pkgconfig'
make[2]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/build'
make[1]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/build'
Making install in src
make[1]: Entering directory `/home/administrator/lidx/libxc-2.0.1/src'
make  install-am
make[2]: Entering directory `/home/administrator/lidx/libxc-2.0.1/src'
make[3]: Entering directory `/home/administrator/lidx/libxc-2.0.1/src'
/bin/mkdir -p '/opt/etsf/lib'
/bin/bash ../libtool   --mode=install /usr/bin/install -c   libxc.la '/opt/etsf/lib'
libtool: install: /usr/bin/install -c .libs/libxc.lai /opt/etsf/lib/libxc.la
libtool: install: /usr/bin/install -c .libs/libxc.a /opt/etsf/lib/libxc.a
libtool: install: chmod 644 /opt/etsf/lib/libxc.a
libtool: install: ranlib /opt/etsf/lib/libxc.a
libtool: finish: PATH="/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/sbin" ldconfig -n /opt/etsf/lib
----------------------------------------------------------------------
Libraries have been installed in:
   /opt/etsf/lib

If you ever happen to want to link against installed libraries
in a given directory, LIBDIR, you must either use libtool, and
specify the full pathname of the library, or use the `-LLIBDIR'
flag during linking and do at least one of the following:
   - add LIBDIR to the `LD_LIBRARY_PATH' environment variable
     during execution
   - add LIBDIR to the `LD_RUN_PATH' environment variable
     during linking
   - use the `-Wl,-rpath -Wl,LIBDIR' linker flag
   - have your system administrator add LIBDIR to `/etc/ld.so.conf'

See any operating system documentation about shared libraries for
more information, such as the ld(1) and ld.so(8) manual pages.
----------------------------------------------------------------------
/bin/mkdir -p '/opt/etsf/include'
/usr/bin/install -c -m 644 xc.h xc_config.h '/opt/etsf/include'
/bin/mkdir -p '/opt/etsf/include'
/usr/bin/install -c -m 644 xc_funcs.h libxc_funcs_m.mod xc_f90_lib_m.mod xc_f90_types_m.mod '/opt/etsf/include'
make[3]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/src'
make[2]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/src'
make[1]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/src'
Making install in testsuite
make[1]: Entering directory `/home/administrator/lidx/libxc-2.0.1/testsuite'
make[2]: Entering directory `/home/administrator/lidx/libxc-2.0.1/testsuite'
make[2]: Nothing to be done for `install-exec-am'.
make[2]: Nothing to be done for `install-data-am'.
make[2]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/testsuite'
make[1]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/testsuite'
make[1]: Entering directory `/home/administrator/lidx/libxc-2.0.1'
make[2]: Entering directory `/home/administrator/lidx/libxc-2.0.1'
make[2]: Nothing to be done for `install-exec-am'.
/bin/mkdir -p '/opt/etsf/include'
/usr/bin/install -c -m 644 xc_version.h '/opt/etsf/include'
make[2]: Leaving directory `/home/administrator/lidx/libxc-2.0.1'
make[1]: Leaving directory `/home/administrator/lidx/libxc-2.0.1'
administrator@ubuntu:~/lidx/libxc-2.0.1$
7Â¥2014-10-08 23:43:51
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²é¿´È«²¿ 13 ¸ö»Ø´ð

KalaShayminS

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

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lidx123: ½ð±Ò+3, ¡ï¡ï¡ïºÜÓаïÖú, лл£¬ÊÔһϠ2014-10-08 13:27:55
¾É°æµÄABINIT²»Ö§³Ö£¬µÃÓÃAtomPAWÌṩµÄ£¬Ð°æÖ±½ÓÓþÍÐС£
2Â¥2014-10-07 19:45:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lidx123

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by KalaShayminS at 2014-10-07 19:45:52
¾É°æµÄABINIT²»Ö§³Ö£¬µÃÓÃAtomPAWÌṩµÄ£¬Ð°æÖ±½ÓÓþÍÐС£

µ«ÊÇÎÒÊÔ×Å×°ÁË×îаæµÄ7.8.2
½á¹û¼ÆËãʱ³öÏÖ£º
administrator@ubuntu:~/lidx/js123$ abinit < tpaw.files > tmp-log

--- !ERROR
message: |
    Cannot use LibXC functional because ABINIT is not compiled with LibXC !
src_file: m_pawpsp.F90
src_line: 4712
...
ÕâÊÇÔõô»ØÊ£¿
3Â¥2014-10-08 22:03:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

KalaShayminS

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
3Â¥: Originally posted by lidx123 at 2014-10-08 22:03:53
µ«ÊÇÎÒÊÔ×Å×°ÁË×îаæµÄ7.8.2
½á¹û¼ÆËãʱ³öÏÖ£º
administrator@ubuntu:~/lidx/js123$ abinit < tpaw.files > tmp-log

--- !ERROR
message: |
    Cannot use LibXC functional because ABINIT is not ...

±àÒëABINITµÄʱºòÒª°üÀ¨libxc¡£
4Â¥2014-10-08 22:25:35
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