Thanks Christoph, your advice helped run IBI! 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.
