On Fri, Aug 13, 2021 at 13:24 Satyen Dhamankar <[email protected]> wrote:
> Thanks Christoph, your advice helped run IBI! what was the problem? Christoph > > > On Monday, August 9, 2021 at 5:43:27 PM UTC-4 Christoph Junghans wrote: > >> On Mon, Aug 9, 2021 at 3:19 PM Satyen Dhamankar <[email protected]> >> wrote: >> > >> > Thank you for your response, Christoph. >> > >> > I ran csg_inverse without --debug, and I dont see an inverse.log file >> actually... >> > This is a copy of my settings.xml file: >> I would run "xmlwf settings.xml" to check for syntax errors in the xml >> file. >> >> Another thing to try is to run "csg_property --help" and see if that >> gives an error. >> >> Christoph >> >> > >> > <cg> >> > <non-bonded> >> > <name>COM-WT</name> >> > <!-- types of molecules involved in this interaction --> >> > <type1>COM</type1> >> > <type2>WT</type2> >> > <!-- dimensions + grid spacing of tables for calculations --> >> > <min>0</min> >> > <max>1.4</max> >> > <step>0.01</step> >> > <inverse> >> > <!-- target distribution (rdf) --> >> > <target>COM-WT.dist.tgt</target> >> > <!-- update cycles --> >> > <do_potential>1</do_potential> >> > <!-- additional post processing of dU before added to potential --> >> > <post_update>scale smooth</post_update> >> > <post_update_options> >> > <scale>1</scale> <!-- scale the potentials before updating it --> >> > <smooth> >> > <iterations>2</iterations> >> > </smooth> >> > </post_update_options> >> > <post_add></post_add> >> > <gromacs> >> > <table>table_COM_WT.xvg<table> >> > </gromacs> >> > </inverse> >> > </non-bonded> >> > >> > <non-bonded> >> > <name>WT-WT</name> >> > <type1>WT</type1> >> > <type2>WT</type2> >> > <min>0</min> >> > <max>1.4</max> >> > <step>0.01</step> >> > <inverse> >> > <target>WT-WT.dist.tgt</target> >> > <do_potential>1</do_potential> >> > <post_update>scale smooth</post_update> >> > <post_update_options> >> > <scale>1</scale> >> > <smooth> >> > <iterations>2</iterations> >> > </smooth> >> > </post_update_options> >> > <post_add></post_add> >> > <gromacs> >> > <table>table_WT_WT.xvg</table> >> > </gromacs> >> > </inverse> >> > </non-bonded> >> > >> > <!-- general options for inverse script --> >> > <inverse> >> > <kBT>2.7437883000 <(743)%20788-3000></kBT> >> > <initial_configuration>maindir</initial_configuration> >> > <!-- use gromacs as the simulation program --> >> > <program>gromacs</program> >> > <gromacs> >> > <!-- trash so many frames at the beginning --> >> > <equi_time>500</equi_time> >> > <table_bins>0.002</table_bins> >> > <pot_max>1000000</pot_max> >> > <table_end>5.0</table_end> >> > <mdrun> >> > <opts>-nt 8</opts> >> > </mdrun> >> > </gromacs> >> > <!-- these files are copied for each new run --> >> > <filelist>grompp.mdp topol.top index.ndx table.xvg</filelist> >> > <!-- do so many iterations --> >> > <iterations_max>5</iterations_max> >> > <cleanlist>traj.xtc</cleanlist> >> > <method>ibi</method> >> > <log_file>inverse.log</log_file> >> > <restart_file>restart_points.log</restart_file> >> > </inverse> >> > </cg> >> > >> > On Monday, August 9, 2021 at 5:12:19 PM UTC-4 Christoph Junghans wrote: >> >> >> >> On Mon, Aug 9, 2021 at 15:00 Satyen Dhamankar <[email protected]> >> wrote: >> >>> >> >>> Hello, >> >>> >> >>> I am running an IBI simulation for a CG bead in water. I have run >> csg_stat and csg_map on it without errors. I have a CG bead with residue >> name PNM and atom name COM. >> >>> >> >>> I am trying to run csg_inverse on the distribution files generated >> using the above commands. >> >>> I ran: >> >>> csg_inverse --debug --options settings.xml > stderr.txt 2>&1 >> >>> >> >>> The stderr.txt file is attached to this message, and so is the >> settings.xml file. >> >>> >> >>> Could anyone explain to me how to read the debug message over here? I >> do not where the error is located... >> >> >> >> the debug option is really more a developer option and kind of a last >> resort if everything else fails. >> >> >> >> I would start with looking at the inverse.log file first that has tons >> of information already. >> >> >> >> What is the error message that you see when running csg_inverse >> without debug? >> >> >> >> Christoph >> >>> >> >>> >> >>> >> >>> I would appreciate any advice you have for me. >> >>> >> >>> The stderr.txt file is: >> >>> + [[ --debug = \-\-\h\e\l\p ]] >> >>> + source >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse/start_framework.sh >> >> >>> ++ '[' --debug = --help ']' >> >>> ++ [[ -n >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca >> ]] >> >>> ++ [[ -d >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca >> ]] >> >>> ++ [[ -d >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> ]] >> >>> ++ [[ -f >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse/inverse.sh >> ]] >> >>> ++ [[ -f >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse/functions_common.sh >> ]] >> >>> ++ source >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse/functions_common.sh >> >> >>> +++ [[ --debug = \-\-\h\e\l\p ]] >> >>> +++ export BASH >> >>> +++ shopt -s extglob >> >>> +++ export -f msg >> >>> +++ export -f show_callstack >> >>> +++ unset -f die >> >>> +++ export -f die >> >>> +++ export -f cat_external >> >>> +++ export -f do_external >> >>> +++ export -f critical >> >>> +++ export -f for_all >> >>> +++ export -f csg_get_interaction_property >> >>> +++ export -f csg_get_property >> >>> +++ export -f trim_all >> >>> +++ export -f mark_done >> >>> +++ export -f is_done >> >>> +++ export -f is_int >> >>> +++ export -f to_int >> >>> +++ export -f is_part >> >>> +++ export -f has_duplicate >> >>> +++ export -f remove_duplicate >> >>> +++ export -f is_num >> >>> +++ export -f get_stepname >> >>> +++ export -f update_stepnames >> >>> +++ export -f get_current_step_dir >> >>> +++ export -f get_last_step_dir >> >>> +++ export -f get_main_dir >> >>> +++ export -f get_current_step_nr >> >>> +++ export -f get_step_nr >> >>> +++ export -f cp_from_main_dir >> >>> +++ export -f cp_from_last_step >> >>> +++ export -f get_time >> >>> +++ export -f get_number_tasks >> >>> +++ export -f get_table_comment >> >>> +++ export -f csg_inverse_clean >> >>> +++ export -f check_path_variable >> >>> +++ export -f add_to_csgshare >> >>> +++ export -f globalize_dir >> >>> +++ export -f globalize_file >> >>> +++ export -f source_function >> >>> +++ export -f csg_banner >> >>> +++ export -f csg_calc >> >>> +++ export -f show_csg_tables >> >>> +++ export -f get_command_from_csg_tables >> >>> +++ export -f source_wrapper >> >>> +++ export -f find_in_csgshare >> >>> ++++ type -p mktemp >> >>> +++ '[' -z /usr/bin/mktemp ']' >> >>> +++ export -f enable_logging >> >>> +++ export -f get_restart_file >> >>> +++ export -f check_for_obsolete_xml_options >> >>> +++ export -f command_not_found_handle >> >>> +++ for i in simulation_finish checkpoint_exist >> get_simulation_setting >> >>> +++ eval 'simulation_finish()' '{' command_not_found_handle >> 'simulation_finish;' '}' >> >>> +++ eval export -f simulation_finish >> >>> ++++ export -f simulation_finish >> >>> +++ for i in simulation_finish checkpoint_exist >> get_simulation_setting >> >>> +++ eval 'checkpoint_exist()' '{' command_not_found_handle >> 'checkpoint_exist;' '}' >> >>> +++ eval export -f checkpoint_exist >> >>> ++++ export -f checkpoint_exist >> >>> +++ for i in simulation_finish checkpoint_exist >> get_simulation_setting >> >>> +++ eval 'get_simulation_setting()' '{' command_not_found_handle >> 'get_simulation_setting;' '}' >> >>> +++ eval export -f get_simulation_setting >> >>> ++++ export -f get_simulation_setting >> >>> +++ unset i >> >>> ++ export CSG_MASTER_PID=9540 >> >>> ++ CSG_MASTER_PID=9540 >> >>> ++ export >> CSG_MAINDIR=/tigress/satyend/pnipam_tigergpu/PNIPAM_SIMS/UNIQUE_INITIAL_CONFIG/1NIPAM/330K/CG/OneBead/ibi >> >> >>> ++ >> CSG_MAINDIR=/tigress/satyend/pnipam_tigergpu/PNIPAM_SIMS/UNIQUE_INITIAL_CONFIG/1NIPAM/330K/CG/OneBead/ibi >> >> >>> +++ type -p csg_property >> >>> ++ [[ -n >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/bin/csg_property >> ]] >> >>> ++ csg_property --help >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> HDF5-DIAG: Error detected in HDF5 (1.10.7) thread 0: >> >>> #000: H5T.c line 1708 in H5Tcopy(): not a datatype or dataset >> >>> major: Invalid arguments to routine >> >>> minor: Inappropriate type >> >>> ++ [[ -n '' ]] >> >>> ++ export >> VOTCA_CSG_DEFAULTS=/home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/xml/csg_defaults.xml >> >> >>> ++ >> VOTCA_CSG_DEFAULTS=/home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/xml/csg_defaults.xml >> >> >>> ++ [[ -f >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/xml/csg_defaults.xml >> ]] >> >>> ++ add_to_csgshare --at-the-end >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> >> >>> ++ local dir end=no >> >>> ++ [[ --at-the-end = \-\-\a\t\-\t\h\e\-\e\n\d ]] >> >>> ++ end=yes >> >>> ++ shift >> >>> ++ [[ -z >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> ]] >> >>> ++ for dirlist in '"$@"' >> >>> ++ old_IFS=' >> >>> ' >> >>> ++ IFS=: >> >>> ++ for dir in '$dirlist' >> >>> ++ eval >> dir=/home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> >> >>> +++ >> dir=/home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> >> >>> ++ [[ -d >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> ]] >> >>> +++ globalize_dir >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> >> >>> +++ [[ -z >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> ]] >> >>> +++ [[ -d >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> ]] >> >>> +++ cd >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> >> >>> +++ pwd >> >>> ++ >> dir=/home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> >> >>> ++ [[ yes = \y\e\s ]] >> >>> ++ export >> CSGSHARE=/home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> >> >>> ++ >> CSGSHARE=/home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> >> >>> ++ export >> PERL5LIB=/opt/rh/devtoolset-7/root//usr/lib64/perl5/vendor_perl:/opt/rh/devtoolset-7/root/usr/lib/perl5:/opt/rh/devtoolset-7/root//usr/share/perl5/vendor_perl:/home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> >> >>> ++ >> PERL5LIB=/opt/rh/devtoolset-7/root//usr/lib64/perl5/vendor_perl:/opt/rh/devtoolset-7/root/usr/lib/perl5:/opt/rh/devtoolset-7/root//usr/share/perl5/vendor_perl:/home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> >> >>> ++ IFS=' >> >>> ' >> >>> ++ check_path_variable CSGSHARE PERL5LIB >> >>> ++ local old_IFS dir >> >>> ++ [[ -z CSGSHARE ]] >> >>> ++ for var in '"$@"' >> >>> ++ [[ -z CSGSHARE ]] >> >>> ++ old_IFS=' >> >>> ' >> >>> ++ IFS=: >> >>> ++ for dir in '${!var}' >> >>> ++ [[ -z >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> ]] >> >>> ++ [[ >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> = *votca* ]] >> >>> ++ [[ -d >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> ]] >> >>> ++ IFS=' >> >>> ' >> >>> ++ for var in '"$@"' >> >>> ++ [[ -z PERL5LIB ]] >> >>> ++ old_IFS=' >> >>> ' >> >>> ++ IFS=: >> >>> ++ for dir in '${!var}' >> >>> ++ [[ -z /opt/rh/devtoolset-7/root//usr/lib64/perl5/vendor_perl ]] >> >>> ++ [[ /opt/rh/devtoolset-7/root//usr/lib64/perl5/vendor_perl = >> *votca* ]] >> >>> ++ continue >> >>> ++ for dir in '${!var}' >> >>> ++ [[ -z /opt/rh/devtoolset-7/root/usr/lib/perl5 ]] >> >>> ++ [[ /opt/rh/devtoolset-7/root/usr/lib/perl5 = *votca* ]] >> >>> ++ continue >> >>> ++ for dir in '${!var}' >> >>> ++ [[ -z /opt/rh/devtoolset-7/root//usr/share/perl5/vendor_perl ]] >> >>> ++ [[ /opt/rh/devtoolset-7/root//usr/share/perl5/vendor_perl = >> *votca* ]] >> >>> ++ continue >> >>> ++ for dir in '${!var}' >> >>> ++ [[ -z >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> ]] >> >>> ++ [[ >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> = *votca* ]] >> >>> ++ [[ -d >> /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse >> ]] >> >>> ++ IFS=' >> >>> ' >> >>> + do_iterations= >> >>> + waittime=10 >> >>> + unset CSGXMLFILE CSGENDING CSGDEBUG >> >>> + shopt -s extglob >> >>> + [[ -debug != --debug ]] >> >>> + [[ debug = --debug ]] >> >>> + case $1 in >> >>> + export CSGDEBUG=yes >> >>> + CSGDEBUG=yes >> >>> + shift >> >>> + [[ -options != --options ]] >> >>> + [[ options = --options ]] >> >>> + case $1 in >> >>> + CSGXMLFILE=settings.xml >> >>> + [[ -f settings.xml ]] >> >>> ++ globalize_file settings.xml >> >>> ++ [[ -z settings.xml ]] >> >>> ++ [[ -f settings.xml ]] >> >>> ++ local dir >> >>> ++ [[ settings.xml = settings.xml ]] >> >>> ++ dir=. >> >>> +++ globalize_dir . >> >>> +++ [[ -z . ]] >> >>> +++ [[ -d . ]] >> >>> +++ cd . >> >>> +++ pwd >> >>> ++ echo >> /tigress/satyend/pnipam_tigergpu/PNIPAM_SIMS/UNIQUE_INITIAL_CONFIG/1NIPAM/330K/CG/OneBead/ibi/settings.xml >> >> >>> + export >> CSGXMLFILE=/tigress/satyend/pnipam_tigergpu/PNIPAM_SIMS/UNIQUE_INITIAL_CONFIG/1NIPAM/330K/CG/OneBead/ibi/settings.xml >> >> >>> + >> CSGXMLFILE=/tigress/satyend/pnipam_tigergpu/PNIPAM_SIMS/UNIQUE_INITIAL_CONFIG/1NIPAM/330K/CG/OneBead/ibi/settings.xml >> >> >>> + shift 2 >> >>> + [[ '' != '' ]] >> >>> + [[ -z >> /tigress/satyend/pnipam_tigergpu/PNIPAM_SIMS/UNIQUE_INITIAL_CONFIG/1NIPAM/330K/CG/OneBead/ibi/settings.xml >> ]] >> >>> + [[ '' = \c\l\e\a\n ]] >> >>> + enable_logging >> >>> + local log >> >>> + [[ -z '' ]] >> >>> ++ csg_get_property cg.inverse.log_file >> >>> >> >>> -- >> >>> 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. >> >>> To unsubscribe from this group and stop receiving emails from it, >> send an email to [email protected]. >> >>> To view this discussion on the web visit >> https://groups.google.com/d/msgid/votca/6c50dbb4-7aa1-43bc-b2e3-88abed5649b5n%40googlegroups.com. >> >> >> >> >> -- >> >> 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. >> > To unsubscribe from this group and stop receiving emails from it, send >> an email to [email protected]. >> > > To view this discussion on the web visit >> https://groups.google.com/d/msgid/votca/009f1ec6-9229-4151-b090-4d22ee9a4bc0n%40googlegroups.com. >> >> >> >> >> -- >> 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. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/7f12a224-a719-424b-aeed-ab3c2d1d167an%40googlegroups.com > <https://groups.google.com/d/msgid/votca/7f12a224-a719-424b-aeed-ab3c2d1d167an%40googlegroups.com?utm_medium=email&utm_source=footer> > . > -- 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. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e6R1KutNYDY2hqwJL4%2BGQr8N6L54F840onLtk9dAkrhDg%40mail.gmail.com.
