Sorry for the late reply. It was a combination of incorrectly assigned distribution functions while using csg_boltzmann!
On Friday, August 13, 2021 at 3:41:10 PM UTC-4 Christoph Junghans wrote: > 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/b4d172ac-2f95-4358-ac9f-cdf201e42b34n%40googlegroups.com.
