On Sun, Apr 12, 2020 at 19:40 谢信锐 <[email protected]> wrote: > Hi, > > > I just followed what you said, but still couldn't run the xtp_map command. >
Can you run it directly using “./xtp_map”? Also can you post the content of your VOTCARC.bash? And the content of “type -p csg_map”? Christoph Please see the attachment. > > > ###I also installed the votca-ctp, and could run it without errors. > > > Thank you! > > -----Original Messages----- > *From:*"Baumeier, B." <[email protected]> > *Sent Time:*2020-04-12 22:16:39 (Sunday) > *To:* "谢信锐" <[email protected]>, "Christoph Junghans" < > [email protected]> > *Cc:* "Jens Wehner" <[email protected]>, "[email protected]" < > [email protected]> > *Subject:* Re: Errors > > > > Can you delete everything, then chose as > prefix=/home/xxr/votca_xtp > > Then perform everything as before. > > When done installing: > > source /home/xxr/votca_xtp/bin/VOTCARC.bash > > > > > > On 12-04-2020 15:44, 谢信锐 wrote: > > I have uploaded the picture of /bin and CMake.log! > > -----Original Messages----- > *From:*"Christoph Junghans" <[email protected]> <[email protected]> > *Sent Time:*2020-04-12 21:07:01 (Sunday) > *To:* "谢信锐" <[email protected]> <[email protected]> > *Cc:* "Baumeier, B." <[email protected]> <[email protected]>, "Jens > Wehner" <[email protected]> <[email protected]>, > "[email protected]" <[email protected]> <[email protected]> > <[email protected]> > *Subject:* Re: Re: Re: Re: Re: Re: Errors > > What is inside the bin folder? > > And place use the mailing when posting your full install log. > > Christoph > > On Sun, Apr 12, 2020 at 06:15 谢信锐 <[email protected]> wrote: > >> Hi, >> >> The path of prefix=WHERE/TO/INSTALL/VOTCA consists of following contents: >> >> bin include lib share >> >> >> #Noting that running csg_xxx -h (such as csg_fmatch -h ) works, but not >> xtp_map and so on! >> >> >> -----Original Messages----- >> *From:*"Baumeier, B." <[email protected]> >> *Sent Time:*2020-04-12 16:48:51 (Sunday) >> *To:* "Jens Wehner" <[email protected]>, "谢信锐" <[email protected]> >> *Cc:* "Christoph Junghans" <[email protected]>, "[email protected]" >> <[email protected]> >> >> >> *Subject:* Re: Re: Re: Re: Re: Errors >> >> Which path did you chose for prefix=WHERE/TO/INSTALL/VOTCA? And what is >> in this path? >> >> Get Outlook for Android <https://aka.ms/ghei36> >> >> ------------------------------ >> *From:* 谢信锐 <[email protected]> >> *Sent:* Sunday, April 12, 2020 10:34:34 AM >> *To:* Jens Wehner <[email protected]> >> *Cc:* Christoph Junghans <[email protected]>; Baumeier, B. < >> [email protected]>; [email protected] <[email protected]> >> *Subject:* Re: Re: Re: Re: Re: Errors >> >> >> Hi, >> >> a) As follows, I installed the votca >> >> prefix=WHERE/TO/INSTALL/VOTCA >> version=master # or 'stable' or 'v1.4.1' >> git clone -b ${version} --recursive https://github.com/votca/votca.git cd >> votca >> mkdir build >> cd build >> cmake -DBUILD_CSGAPPS=ON -DBUILD_XTP=ON -DCMAKE_INSTALL_PREFIX=${prefix} .. >> make -j4 >> make install >> >> b) I searched the cmake.log and couldn't find it. >> >> >> c) When I run csg_match -h, command 'csg_match' not found. >> >> >> Sincerely! >> >> >> -----Original Messages----- >> *From:*"Jens Wehner" <[email protected]> >> *Sent Time:*2020-04-12 16:22:35 (Sunday) >> *To:* "谢信锐" <[email protected]> >> *Cc:* "Christoph Junghans" <[email protected]>, "Baumeier, B." < >> [email protected]>, [email protected] >> *Subject:* Re: Re: Re: Re: Errors >> >> HI, >> >> a) how exactly did you get the latest version of votca? >> >> b) how did you install it? Can you post the cmake logs? >> >> c) what happens if you run csg_match -h ? >> >> Cheers Jens >> >> Am So., 12. Apr. 2020 um 08:51 Uhr schrieb 谢信锐 <[email protected]>: >> >> Hi, >> >> >> I have installed the latest version of vocta, >> >> >> the occurrence of error: >> >> I have installed VOTCA toolkit including both csg and xtp. When I run the >> xtp_map in the presence of file position of >> votca/xtp-tutorials/GROMACS/Methane, there is a error! >> >> >> xtp_map -t MD_FILES/topol.tpr -c MD_FILES/conf.gro -s system.xml -f >> state.hdf5 >> >> xtp_map: command not found >> >> what I did: >> >> I have sourced the VOTCARC.bash; >> >> xtp_map is in bin/ folder of the installation. >> >> >> How to address this problem? >> >> Thank you! >> >> >> >> >> -----Original Messages----- >> *From:*"Christoph Junghans" <[email protected]> >> *Sent Time:*2020-04-11 20:55:49 (Saturday) >> *To:* "谢信锐" <[email protected]> >> *Cc:* "Jens Wehner" <[email protected]>, "Baumeier, B." < >> [email protected]> >> *Subject:* Re: Re: Re: Errors >> >> >> >> On Sat, Apr 11, 2020, 06:47 谢信锐 <[email protected]> wrote: >> >> >> Dear Christoph, >> >> >> I have sourced the VOTCARC.bash, but the same problem still occurred! >> >> Maybe Jens or Bjorn know, both are cc'ed. Please use reply-all from now >> on. >> >> Is there an xtp_map in bin/ folder of the installation? What version of >> VOTCA are you using? >> >> Also could you please post these kind of question on the mailing list, >> [email protected], so that others can learn of from it? >> >> Christoph >> >> >> >> >> -----Original Messages----- >> *From:*"Christoph Junghans" <[email protected]> >> *Sent Time:*2020-04-11 20:13:52 (Saturday) >> *To:* "谢信锐" <[email protected]> >> *Cc:* "Baumeier, B." <[email protected]> >> *Subject:* Re: Re: Errors >> >> >> >> On Sat, Apr 11, 2020, 05:58 谢信锐 <[email protected]> wrote: >> >> Hi, >> >> >> Thank you very much! >> >> >> I have installed VOTCA toolkit including both csg and xtp. When I run the >> xtp_map in the presence of file position of >> votca/xtp-tutorials/GROMACS/Methane, there is a error! >> >> >> xtp_map -t MD_FILES/topol.tpr -c MD_FILES/conf.gro -s system.xml -f >> state.hdf5 >> >> xtp_map: command not found >> >> Have you sourced VOTCARC? >> >> Christoph >> >> >> I could not figure out what happened, and maybe I shall add some >> definitive command to allow that process? >> >> >> Sincerely! >> >> >> >> >> >> -----Original Messages----- >> *From:*"Christoph Junghans" <[email protected]> >> *Sent Time:*2020-04-08 20:36:24 (Wednesday) >> *To:* "谢信锐" <[email protected]> >> *Cc:* [email protected] >> *Subject:* Re: Errors >> >> >> >> On Wed, Apr 8, 2020 at 02:06 谢信锐 <[email protected]> wrote: >> >> Hi, >> >> I have addressed some of errors, but not for CLANG_FORMAT (required >> version >= 7.0.1) >> >> -- The following OPTIONAL packages have not been found: >> >> As it says here it is optional, so ignore that and go ahead. >> >> Christoph >> >> >> >> * CLANG_FORMAT (required version >= 7.0.1) >> >> -- Configuring done >> -- Generating done >> -- Build files have been written to: /home/xxr/votca-xtp/votca/build >> >> Shall this missing affect next process of installation? >> >> >> Sincerely! >> >> >> Xie Xinrui >> >> Department of Chemistry >> >> Zhejiang University >> >> >> -----Original Messages----- >> *From:*"谢信锐" <[email protected]> >> *Sent Time:*2020-04-08 13:51:31 (Wednesday) >> *To:* [email protected] >> *Cc:* >> *Subject:* Errors >> >> >> >> Hi, >> >> >> When I installed the CTP of VOTCA, some errors occurred after inputting >> >> cmake -DBUILD_CTP=ON -DCMAKE_INSTALL_PREFIX=${prefix} .. >> >> >> The details of errors is shown as follows: >> >> Boost version: 1.65.1 >> -- Found the following Boost libraries: >> -- program_options >> -- filesystem >> -- system >> -- Could NOT find MKL (missing: MKL_INCLUDE_DIR MKL_Core_LINK_LIBRARY) >> -- Found Eigen3: /usr/lib/cmake/eigen3 >> -- Checking for module 'sqlite3' >> -- No package 'sqlite3' found >> CMake Error at >> /usr/share/cmake-3.10/Modules/FindPackageHandleStandardArgs.cmake:137 >> (message): >> Could NOT find SQLITE3 (missing: SQLITE3_LIBRARY SQLITE3_INCLUDE_DIR) >> Call Stack (most recent call first): >> /usr/share/cmake-3.10/Modules/FindPackageHandleStandardArgs.cmake:378 >> (_FPHSA_FAILURE_MESSAGE) >> tools/CMakeModules/FindSQLITE3.cmake:31 >> (find_package_handle_standard_args) >> CMakeLists.txt:78 (_find_package) >> tools/src/libtools/CMakeLists.txt:12 (find_package) >> >> >> -- Configuring incomplete, errors occurred! >> >> >> I'm not familiar with error handling, and guess that some supporting >> programs are missing? >> >> >> Sincerely! >> >> >> >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de >> >> -- > Christoph Junghans > Web: http://www.compphys.de > > > -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. 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