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xcid银虫 (小有名气)
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[求助]
请问有没有人用Vasp算过声子，我们组里还没有人会跑，各位大神，拜托，拜托
|
||
| 我们老师叫我和师姐到vasp主页上去看phonony，并要求知道怎么算，因为我们老师以前都没有算过。向各位用过vasp算过声子的大神求教，谢谢了! |
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安装numpy所提示错误： Traceback (most recent call last): File "setup.py", line 3, in import numpy File "/root/Desktop/phonopy-1.2.1/numpy/__init__.py", line 127, in ImportError: Error importing numpy: you should not try to import numpy from its source directory; please exit the numpy source tree, and relaunch your python intepreter from there. 安装numpy提示： Running from numpy source directory.non-existing path in 'numpy/distutils': 'site.cfg' /bin/sh: svnversion: command not found F2PY Version 2 blas_opt_info: blas_mkl_info: libraries mkl,vml,guide not found in /usr/local/lib64 libraries mkl,vml,guide not found in /usr/local/lib libraries mkl,vml,guide not found in /usr/lib64 libraries mkl,vml,guide not found in /usr/lib NOT AVAILABLE atlas_blas_threads_info: Setting PTATLAS=ATLAS libraries ptf77blas,ptcblas,atlas not found in /usr/local/lib64 libraries ptf77blas,ptcblas,atlas not found in /usr/local/lib libraries ptf77blas,ptcblas,atlas not found in /usr/lib64 libraries ptf77blas,ptcblas,atlas not found in /usr/lib NOT AVAILABLE atlas_blas_info: libraries f77blas,cblas,atlas not found in /usr/local/lib64 libraries f77blas,cblas,atlas not found in /usr/local/lib libraries f77blas,cblas,atlas not found in /usr/lib64 libraries f77blas,cblas,atlas not found in /usr/lib NOT AVAILABLE /root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/system_info.py:1414: UserWarning: Atlas (http://math-atlas.sourceforge.net/) libraries not found. Directories to search for the libraries can be specified in the numpy/distutils/site.cfg file (section [atlas]) or by setting the ATLAS environment variable. warnings.warn(AtlasNotFoundError.__doc__) blas_info: libraries blas not found in /usr/local/lib64 libraries blas not found in /usr/local/lib libraries blas not found in /usr/lib64 libraries blas not found in /usr/lib NOT AVAILABLE /root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/system_info.py:1423: UserWarning: Blas (http://www.netlib.org/blas/) libraries not found. Directories to search for the libraries can be specified in the numpy/distutils/site.cfg file (section [blas]) or by setting the BLAS environment variable. warnings.warn(BlasNotFoundError.__doc__) blas_src_info: NOT AVAILABLE /root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/system_info.py:1426: UserWarning: Blas (http://www.netlib.org/blas/) sources not found. Directories to search for the sources can be specified in the numpy/distutils/site.cfg file (section [blas_src]) or by setting the BLAS_SRC environment variable. warnings.warn(BlasSrcNotFoundError.__doc__) NOT AVAILABLE /bin/sh: svnversion: command not found lapack_opt_info: lapack_mkl_info: mkl_info: libraries mkl,vml,guide not found in /usr/local/lib64 libraries mkl,vml,guide not found in /usr/local/lib libraries mkl,vml,guide not found in /usr/lib64 libraries mkl,vml,guide not found in /usr/lib NOT AVAILABLE NOT AVAILABLE atlas_threads_info: Setting PTATLAS=ATLAS libraries ptf77blas,ptcblas,atlas not found in /usr/local/lib64 libraries lapack_atlas not found in /usr/local/lib64 libraries ptf77blas,ptcblas,atlas not found in /usr/local/lib libraries lapack_atlas not found in /usr/local/lib libraries ptf77blas,ptcblas,atlas not found in /usr/lib64 libraries lapack_atlas not found in /usr/lib64 libraries ptf77blas,ptcblas,atlas not found in /usr/lib libraries lapack_atlas not found in /usr/lib numpy.distutils.system_info.atlas_threads_info NOT AVAILABLE atlas_info: libraries f77blas,cblas,atlas not found in /usr/local/lib64 libraries lapack_atlas not found in /usr/local/lib64 libraries f77blas,cblas,atlas not found in /usr/local/lib libraries lapack_atlas not found in /usr/local/lib libraries f77blas,cblas,atlas not found in /usr/lib64 libraries lapack_atlas not found in /usr/lib64 libraries f77blas,cblas,atlas not found in /usr/lib libraries lapack_atlas not found in /usr/lib numpy.distutils.system_info.atlas_info NOT AVAILABLE /root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/system_info.py:1330: UserWarning: Atlas (http://math-atlas.sourceforge.net/) libraries not found. Directories to search for the libraries can be specified in the numpy/distutils/site.cfg file (section [atlas]) or by setting the ATLAS environment variable. warnings.warn(AtlasNotFoundError.__doc__) lapack_info: libraries lapack not found in /usr/local/lib64 libraries lapack not found in /usr/local/lib libraries lapack not found in /usr/lib64 libraries lapack not found in /usr/lib NOT AVAILABLE /root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/system_info.py:1341: UserWarning: Lapack (http://www.netlib.org/lapack/) libraries not found. Directories to search for the libraries can be specified in the numpy/distutils/site.cfg file (section [lapack]) or by setting the LAPACK environment variable. warnings.warn(LapackNotFoundError.__doc__) lapack_src_info: NOT AVAILABLE /root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/system_info.py:1344: UserWarning: Lapack (http://www.netlib.org/lapack/) sources not found. Directories to search for the sources can be specified in the numpy/distutils/site.cfg file (section [lapack_src]) or by setting the LAPACK_SRC environment variable. warnings.warn(LapackSrcNotFoundError.__doc__) NOT AVAILABLE running install running build running config_cc unifing config_cc, config, build_clib, build_ext, build commands --compiler options running config_fc unifing config_fc, config, build_clib, build_ext, build commands --fcompiler options running build_src build_src building py_modules sources building library "npymath" sources customize GnuFCompiler Could not locate executable g77 Could not locate executable f77 customize IntelFCompiler Found executable /bin/ifort customize LaheyFCompiler Could not locate executable lf95 customize PGroupFCompiler Could not locate executable pgf90 Could not locate executable pgf77 customize AbsoftFCompiler Could not locate executable f90 customize NAGFCompiler Could not locate executable f95 customize VastFCompiler customize CompaqFCompiler Could not locate executable fort customize IntelItaniumFCompiler customize IntelEM64TFCompiler customize IntelEM64TFCompiler customize IntelEM64TFCompiler using config C compiler: gcc -pthread -fno-strict-aliasing -DNDEBUG -fmessage-length=0 -O2 -Wall -D_FORTIFY_SOURCE=2 -fstack-protector -funwind-tables -fasynchronous-unwind-tables -g -fwrapv -fPIC compile options: '-Inumpy/core/src/private -Inumpy/core/src -Inumpy/core -Inumpy/core/src/npymath -Inumpy/core/src/multiarray -Inumpy/core/src/umath -Inumpy/core/include -I/usr/include/python2.6 -c' gcc: _configtest.c gcc -pthread _configtest.o -o _configtest success! removing: _configtest.c _configtest.o _configtest C compiler: gcc -pthread -fno-strict-aliasing -DNDEBUG -fmessage-length=0 -O2 -Wall -D_FORTIFY_SOURCE=2 -fstack-protector -funwind-tables -fasynchronous-unwind-tables -g -fwrapv -fPIC compile options: '-Inumpy/core/src/private -Inumpy/core/src -Inumpy/core -Inumpy/core/src/npymath -Inumpy/core/src/multiarray -Inumpy/core/src/umath -Inumpy/core/include -I/usr/include/python2.6 -c' gcc: _configtest.c _configtest.c:1: 警告：与内建函数‘exp’类型冲突 gcc -pthread _configtest.o -o _configtest _configtest.o: In function `main': /root/Desktop/phonopy/numpy-1.6.1/_configtest.c:6: undefined reference to `exp' collect2: ld 返回 1 _configtest.o: In function `main': /root/Desktop/phonopy/numpy-1.6.1/_configtest.c:6: undefined reference to `exp' collect2: ld 返回 1 failure. removing: _configtest.c _configtest.o C compiler: gcc -pthread -fno-strict-aliasing -DNDEBUG -fmessage-length=0 -O2 -Wall -D_FORTIFY_SOURCE=2 -fstack-protector -funwind-tables -fasynchronous-unwind-tables -g -fwrapv -fPIC compile options: '-Inumpy/core/src/private -Inumpy/core/src -Inumpy/core -Inumpy/core/src/npymath -Inumpy/core/src/multiarray -Inumpy/core/src/umath -Inumpy/core/include -I/usr/include/python2.6 -c' gcc: _configtest.c _configtest.c:1: 警告：与内建函数‘exp’类型冲突 gcc -pthread _configtest.o -lm -o _configtest success! removing: _configtest.c _configtest.o _configtest conv_template:> build/src.linux-x86_64-2.6/numpy/core/src/npymath/npy_math.c conv_template:> build/src.linux-x86_64-2.6/numpy/core/src/npymath/ieee754.c conv_template:> build/src.linux-x86_64-2.6/numpy/core/src/npymath/npy_math_complex.c building extension "numpy.core._sort" sources Generating build/src.linux-x86_64-2.6/numpy/core/include/numpy/config.h C compiler: gcc -pthread -fno-strict-aliasing -DNDEBUG -fmessage-length=0 -O2 -Wall -D_FORTIFY_SOURCE=2 -fstack-protector -funwind-tables -fasynchronous-unwind-tables -g -fwrapv -fPIC compile options: '-Inumpy/core/src/private -Inumpy/core/src -Inumpy/core -Inumpy/core/src/npymath -Inumpy/core/src/multiarray -Inumpy/core/src/umath -Inumpy/core/include -I/usr/include/python2.6 -c' gcc: _configtest.c _configtest.c:1:20: 错误：Python.h：没有那个文件或目录 _configtest.c:1:20: 错误：Python.h：没有那个文件或目录 failure. removing: _configtest.c _configtest.o Traceback (most recent call last): File "setup.py", line 196, in setup_package() File "setup.py", line 189, in setup_package configuration=configuration ) File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/core.py", line 186, in setup return old_setup(**new_attr) File "/usr/lib64/python2.6/distutils/core.py", line 152, in setup dist.run_commands() File "/usr/lib64/python2.6/distutils/dist.py", line 975, in run_commands self.run_command(cmd) File "/usr/lib64/python2.6/distutils/dist.py", line 995, in run_command cmd_obj.run() File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/command/install.py", line 55, in run r = old_install.run(self) File "/usr/lib64/python2.6/distutils/command/install.py", line 582, in run self.run_command('build') File "/usr/lib64/python2.6/distutils/cmd.py", line 333, in run_command self.distribution.run_command(command) File "/usr/lib64/python2.6/distutils/dist.py", line 995, in run_command cmd_obj.run() File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/command/build.py", line 37, in run old_build.run(self) File "/usr/lib64/python2.6/distutils/command/build.py", line 134, in run self.run_command(cmd_name) File "/usr/lib64/python2.6/distutils/cmd.py", line 333, in run_command self.distribution.run_command(command) File "/usr/lib64/python2.6/distutils/dist.py", line 995, in run_command cmd_obj.run() File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/command/build_src.py", line 152, in run self.build_sources() File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/command/build_src.py", line 169, in build_sources self.build_extension_sources(ext) File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/command/build_src.py", line 328, in build_extension_sources sources = self.generate_sources(sources, ext) File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/command/build_src.py", line 385, in generate_sources source = func(extension, build_dir) File "numpy/core/setup.py", line 410, in generate_config_h moredefs, ignored = cocache.check_types(config_cmd, ext, build_dir) File "numpy/core/setup.py", line 41, in check_types out = check_types(*a, **kw) File "numpy/core/setup.py", line 271, in check_types "Cannot compile 'Python.h'. Perhaps you need to "\ SystemError: Cannot compile 'Python.h'. Perhaps you need to install python-dev|python-devel. |
11楼2012-10-31 09:31:52
iamikaruk
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2楼2012-10-29 21:00:42
xcid
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3楼2012-10-30 16:51:24
iamikaruk
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4楼2012-10-30 17:04:28
