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most of the example failed #1
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Hi, Wei Li. This error looks like system related stuff. Please, provide me an information about
Best, |
Hi, Kirill
linux-vdso.so.1 => (0x00007ffd6d35c000)
libopenbabel.so.4 => /usr/local/lib/libopenbabel.so.4 (0x00007fbf28896000)
libboost_regex.so.1.54.0 => /usr/lib/x86_64-linux-gnu/libboost_regex.so.1.54.0 (0x00007fbf2857a000)
libboost_program_options.so.1.54.0 => /usr/lib/x86_64-linux-gnu/libboost_program_options.so.1.54.0 (0x00007fbf2830b000)
libboost_system.so.1.54.0 => /usr/lib/x86_64-linux-gnu/libboost_system.so.1.54.0 (0x00007fbf28107000)
libarchive.so.13 => /usr/lib/x86_64-linux-gnu/libarchive.so.13 (0x00007fbf27e66000)
libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fbf27b61000)
libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fbf2785b000)
libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fbf27645000)
libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fbf2727f000)
libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fbf2707b000)
libicuuc.so.52 => /usr/lib/x86_64-linux-gnu/libicuuc.so.52 (0x00007fbf26d02000)
libicui18n.so.52 => /usr/lib/x86_64-linux-gnu/libicui18n.so.52 (0x00007fbf268fa000)
libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fbf266dc000)
libnettle.so.4 => /usr/lib/x86_64-linux-gnu/libnettle.so.4 (0x00007fbf264ad000)
libattr.so.1 => /lib/x86_64-linux-gnu/libattr.so.1 (0x00007fbf262a7000)
liblzo2.so.2 => /lib/x86_64-linux-gnu/liblzo2.so.2 (0x00007fbf26086000)
liblzma.so.5 => /lib/x86_64-linux-gnu/liblzma.so.5 (0x00007fbf25e64000)
libbz2.so.1.0 => /lib/x86_64-linux-gnu/libbz2.so.1.0 (0x00007fbf25c53000)
libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fbf25a3a000)
libxml2.so.2 => /usr/lib/x86_64-linux-gnu/libxml2.so.2 (0x00007fbf256d3000)
/lib64/ld-linux-x86-64.so.2 (0x0000556eb93c9000)
libicudata.so.52 => /usr/lib/x86_64-linux-gnu/libicudata.so.52 (0x00007fbf23e65000) the output is the same like before, debug compiler flags seems still have -O3 I will try -O0 and with gdb to find where cause the error. could you please add a test in the I find code crash at around d2o_main_class.cpp:1632, is that could be related to the openbabel read cif file ? Best Regards! |
Hi, Wei Li. I can confirm, that openbabel is a weak place of my program. I will add the test shortly, but what version of openbabel you are using? -O0 will not help you. You should use -g. For me it is very strange, that you don't have anything else in the output. You should have at least header of my program run. Kirill. |
Yes, Kinrill Wei |
You should remove openbabel from ubuntu repository. Most probably they cannot live together. Just before remove openbabel from repository, can you run openbabel itself? From both /usr/bin and /usr/local/bin folder. Most probaly the problem here. I've add the test. It is failed, but with another error. I'm going to research the problem. |
I've just add the test. The funny thing, that it has passed with clang, but failed with gcc. I'm very surprised. Your help in solving of the issue is crucial. |
It looks like this is even GCC compiler bug. The workaround is not to use "-O0" option in OpenBabel compiling. Use default cmake options for openbabel (cmake ../ -DCMAKE_BUILD_TYPE=Release) to make the supercell program working. |
Great! It works! |
You can run my program in parallel only for some cases, now. Although, the enumerating algorithm can be parallelized very efficiently I don't see now any strong reason to implement this. If it is not a secret, can you briefly describe your project. We can discuss and I can implement this. You can do this public (creating a new issue) or privately (my e-mail in git log). |
Hi,
I try to run the examples with the script, but:
Please help me,
what kind of information do you need?
Best Regards!
Thanks for the tool.
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