Dear Christoph,
I hope you are doing well.
I have been trying to use VOTCA (after many years) with
LAMMPS and was trying out the example where the coarse grained potentials
for propane are derived via IBI. step_000 completes without any glitch and in step_001 the MD (using LAMMPS) completes without any complaint. After that, while using csg_stat, for the computation of the updated potentials, the program cannot read the traj.xtc file and therefore stops. The inverse.log file is attached below. The settings file (settings.xml is attached), which I found with the propane example, sets the format of the trajectory as traj.xtc Please note that VOTCA and LAMMPS have been recently installed in our system and I attach the submit script (test_new_lammps_30_11_2022.sh) where the versions of LAMMPS and VOTCA are specified. Could you please provide some pointers about how this can be resolved ? Regards, Biswa -- 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/9db72ec8-6888-49ed-b6ef-f760ccc1adben%40googlegroups.com.
test_new_lammps_30_11_2022.sh
Description: application/shellscript
For a more verbose log see: inverse.log csg_get_property: No value for 'cg.inverse.mpi.tasks' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.mpi.tasks' csg_get_property: No value for 'cg.inverse.mpi.cmd' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.mpi.cmd' csg_get_property: No value for 'cg.inverse.parallel.tasks' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.parallel.tasks' csg_get_property: No value for 'cg.inverse.parallel.cmd' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.parallel.cmd' csg_get_property: No value for 'cg.inverse.gromacs.mdrun.bin' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.gromacs.mdrun.bin' csg_get_property: No value for 'cg.inverse.espresso.bin' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.espresso.bin' csg_get_property: No value for 'cg.inverse.scriptdir' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.scriptdir' csg_get_property: No value for 'cg.inverse.gromacs.grompp.topol' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.gromacs.grompp.topol' csg_get_property: No value for 'cg.inverse.gromacs.grompp.index' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.gromacs.grompp.index' csg_get_property: No value for 'cg.inverse.gromacs.g_rdf.topol' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.gromacs.g_rdf.topol' csg_get_property: No value for 'cg.inverse.convergence_check' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.convergence_check' csg_get_property: No value for 'cg.inverse.convergence_check_options.name_glob' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.convergence_check_options.name_glob' csg_get_property: No value for 'cg.inverse.convergence_check_options.limit' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.convergence_check_options.limit' csg_get_property: No value for 'cg.inverse.espresso.table_end' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.espresso.table_end' csg_get_property: No value for 'cg.inverse.gromacs.traj_type' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.gromacs.traj_type' csg_get_property: No value for 'cg.inverse.gromacs.topol_out' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.gromacs.topol_out' csg_get_property: No value for 'cg.inverse.espresso.blockfile' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.espresso.blockfile' csg_get_property: No value for 'cg.inverse.espresso.blockfile_out' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.espresso.blockfile_out' csg_get_property: No value for 'cg.inverse.espresso.n_steps' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.espresso.n_steps' csg_get_property: No value for 'cg.inverse.espresso.exclusions' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.espresso.exclusions' csg_get_property: No value for 'cg.inverse.espresso.debug' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.espresso.debug' csg_get_property: No value for 'cg.inverse.espresso.n_snapshots' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.espresso.n_snapshots' csg_get_property: No value for 'cg.non-bonded.inverse.espresso.index1' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.non-bonded.inverse.espresso.index1' csg_get_property: No value for 'cg.non-bonded.inverse.espresso.index2' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.non-bonded.inverse.espresso.index2' csg_get_property: No value for 'cg.inverse.espresso.success' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.espresso.success' csg_get_property: No value for 'cg.inverse.espresso.scriptdir' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.espresso.scriptdir' csg_get_property: No value for 'cg.non-bonded.inverse.post_update_options.kbibi.type' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.non-bonded.inverse.post_update_options.kbibi.type' csg_get_property: No value for 'cg.inverse.imc.numpy.bin' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.imc.numpy.bin' csg_get_property: No value for 'cg.inverse.imc.octave.bin' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.imc.octave.bin' csg_get_property: No value for 'cg.inverse.imc.matlab.bin' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.imc.matlab.bin' csg_get_property: No value for 'cg.inverse.imc.solver' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.imc.solver' csg_get_property: No value for 'cg.non-bonded.inverse.imc.reg' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.non-bonded.inverse.imc.reg' Sim started Tue Dec 20 13:33:21 GMT 2022 We are doing Method: ibi Adding $PWD to csgshare We are using Sim Program: lammps #The order in which scripts get called #CSGSHARE is /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane:/usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse #From: /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse/csg_table tag file tag_file.sh dummy dummy dummy.sh functions common functions_common.sh csg master inverse.sh prepare ibi prepare_generic.sh prepare iie prepare_iie.sh prepare imc prepare_imc.sh prepare generic prepare_generic.sh prepare optimizer prepare_optimizer.sh prepare re prepare_re.sh prepare_single ibi prepare_generic_single.sh prepare_single imc prepare_generic_single.sh prepare_single generic prepare_generic_single.sh prepare_single optimizer prepare_optimizer_single.sh initstep ibi initialize_step_generic.sh initstep iie initialize_step_generic.sh initstep imc initialize_step_generic.sh initstep optimizer initialize_step_optimizer.sh initstep re initialize_step_re.sh add_pot ibi add_pot_generic.sh add_pot iie add_pot_generic.sh add_pot imc add_pot_generic.sh add_pot optimizer dummy.sh add_pot re dummy.sh pre_update ibi dummy.sh pre_update iie dummy.sh pre_update imc dummy.sh pre_update optimizer dummy.sh pre_update re pre_update_re.sh post_update ibi post_update_generic.sh post_update iie post_update_generic.sh post_update imc post_update_generic.sh post_update optimizer dummy.sh post_update re post_update_generic.sh post_update_single ibi post_update_generic_single.sh post_update_single iie post_update_generic_single.sh post_update_single imc post_update_generic_single.sh post_update_single re post_update_re_single.sh postupd scale postupd_scale.sh postupd pressure postupd_pressure.sh postupd lj postupd_addlj.sh postupd splinesmooth postupd_splinesmooth.sh postupd smooth postupd_smooth.sh postupd shift postadd_shift.sh postupd dummy postadd_dummy.sh postupd tag tag_file.sh postupd extrapolate postupd_extrapolate.sh postupd kbibi postupd_kbibi_correction.sh postupd cibi postupd_cibi_correction.sh postupd ibi postupd_ibi.sh post add post_add.sh post add_single post_add_single.sh postadd tag tag_file.sh postadd dummy postadd_dummy.sh postadd copyback postadd_copyback.sh postadd compress postadd_compress.sh postadd convergence postadd_convergence.sh postadd acc_convergence postadd_acc_convergence.sh postadd shift postadd_shift.sh postadd overwrite postadd_overwrite.sh postadd plot postadd_plot.sh postadd average postadd_average.sh postadd smooth_at_cut_off postadd_smooth_at_cut_off.sh convergence_check default convergence_check_default.sh resample target resample_target.sh update ibi update_ibi.sh update ibi_single update_ibi_single.sh update ibi_pot update_ibi_pot.pl update iie update_iie.sh update iie_pot iie.py dist invert_iie iie.py rdf_incl_intra generic calc_rdf_generic.sh update imc update_imc.sh update imc_single update_imc_single.sh optimizer prepare_state optimizer_prepare_state.sh optimizer parameters_to_potential optimizer_parameters_to_potential.sh optimizer state_to_potentials optimizer_state_to_potentials.sh optimizer state_to_mapping optimizer_state_to_mapping.sh update optimizer update_optimizer.sh update optimizer_single update_optimizer_single.sh optimizer_target rdf optimizer_target_rdf.sh optimizer_target density optimizer_target_density.sh optimizer_target pressure optimizer_target_pressure.sh simplex precede_state simplex_downhill_processor.pl cma precede_state cma_processor.py update re update_re.sh calc target_rdf calc_target_rdf_generic.sh pressure_cor simple pressure_cor_simple.pl pressure_cor wjk pressure_cor_wjk.pl compute_lj 12_6 lj_126.pl kbibi ramp_correction kbibi_ramp_correction.pl calc kbint calc_kbint.sh table add add_POT.pl table integrate table_integrate.pl table extrapolate table_extrapolate.pl table merge merge_tables.pl table smooth table_smooth.pl table smooth_at_cut_off table_smooth_at_cut_off.py table linearop table_linearop.pl table dummy table_dummy.sh table get_value table_get_value.pl table switch_border table_switch_border.pl table compare table_combine.pl --die --op = table combine table_combine.pl table average table_average.sh table scale table_scale.pl table change_flag table_change_flag.sh table functional table_functional.sh potential extrapolate potential_extrapolate.sh potential shift potential_shift.pl convert_potential tab table_to_tab.pl dist adjust dist_adjust.pl dist invert dist_boltzmann_invert.pl tables jackknife tables_jackknife.pl initstep gromacs initialize_step_genericsim.sh run gromacs run_gromacs.sh clean gromacs clean_generic.sh presimulation gromacs run_gromacs.sh --pre pressure gromacs calc_pressure_gromacs.sh pressure lammps calc_pressure_lammps.sh rdf gromacs calc_rdf_generic.sh imc_stat gromacs imc_stat_generic.sh density gromacs calc_density_generic.sh convert_potential gromacs potential_to_gromacs.sh convert_potentials gromacs potentials_to_generic.sh convert_potential xvg table_to_xvg.pl functions gromacs functions_gromacs.sh initstep espresso initialize_step_genericsim.sh run espresso run_genericsim.sh clean espresso clean_generic.sh rdf espresso calc_rdf_generic.sh imc_stat espresso imc_stat_generic.sh density espresso calc_density_generic.sh convert_potential espresso potential_to_generic.sh convert_potentials espresso potentials_to_generic.sh functions espresso functions_genericsim.sh convert_potential lammps potential_to_lammps.sh convert_potentials lammps potentials_to_generic.sh initstep lammps initialize_step_genericsim.sh run lammps run_genericsim.sh clean lammps clean_generic.sh rdf lammps calc_rdf_generic.sh imc_stat lammps imc_stat_generic.sh density lammps calc_density_generic.sh functions lammps functions_genericsim.sh convert_potential espressopp potential_to_generic.sh convert_potentials espressopp potentials_to_generic.sh initstep espressopp initialize_step_genericsim.sh run espressopp run_genericsim.sh clean espressopp clean_generic.sh rdf espressopp calc_rdf_generic.sh imc_stat espressopp imc_stat_generic.sh density espressopp calc_density_generic.sh functions espressopp functions_genericsim.sh initstep dlpoly initialize_step_genericsim.sh run dlpoly run_genericsim.sh clean dlpoly clean_generic.sh rdf dlpoly calc_rdf_generic.sh imc_stat dlpoly imc_stat_generic.sh density dlpoly calc_density_generic.sh functions dlpoly functions_dlpoly.sh convert_potential dlpoly potential_to_dlpoly.sh convert_potentials dlpoly potentials_to_dlpoly.sh convert_potential hoomd-blue potential_to_generic.sh convert_potentials hoomd-blue potentials_to_generic.sh initstep hoomd-blue initialize_step_genericsim.sh run hoomd-blue run_genericsim.sh clean hoomd-blue clean_generic.sh rdf hoomd-blue calc_rdf_generic.sh imc_stat hoomd-blue imc_stat_generic.sh density hoomd-blue calc_density_generic.sh functions hoomd-blue functions_genericsim.sh ------------------------ Prepare (dir step_000) ------------------------ Running critical command 'pushd /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane' /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000 cp_from_main_dir: 'in.run.txt system.data table_b1.pot table_a1.pot topol.xml system.dump' Running critical command 'cp in.run.txt system.data table_b1.pot table_a1.pot topol.xml system.dump /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000' Running critical command 'popd' /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000 Running subscript 'prepare_generic.sh' (from tags prepare ibi) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse csg_get_property: No value for 'cg.bonded.name' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.name' csg_get_property: No value for 'cg.bonded.min' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.min' For all bonded csg_get_property: No value for 'cg.bonded.name' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.name' For all non-bonded for_all: run 'do_external prepare_single ibi' for interaction named 'A-A' Running subscript 'prepare_generic_single.sh' (from tags prepare_single ibi) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Using initial guess from dist A-A.dist.tgt for A-A Running subscript 'resample_target.sh A-A.dist.tgt A-A.dist.tgt' (from tags resample target) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running critical command 'mktemp A-A.dist.tgt_smooth.XXXXX' Running critical command 'csg_resample --in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/A-A.dist.tgt --out A-A.dist.tgt_smooth.2HCcG --grid 0.31:0.01:1.36 --comment Created on Tue Dec 20 13:33:23 GMT 2022 by [email protected] called from resample_target.sh, version 2022 gitid: 07ae8ac settings file: '/shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml' working directory: /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000' Running critical command 'mktemp A-A.dist.tgt_extrapolated.XXXXX' Running critical command 'mktemp A-A.dist.tgt_extrapolated_left.XXXXX' Running subscript 'table_extrapolate.pl --function linear --avgpoints 1 --region left A-A.dist.tgt_smooth.2HCcG A-A.dist.tgt_extrapolated_left.VPqNf' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the left using linear with gradient 2.493312 Running subscript 'table_extrapolate.pl --function constant --avgpoints 1 --region right A-A.dist.tgt_extrapolated_left.VPqNf A-A.dist.tgt_extrapolated.u21aG' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the right using constant with gradient 0 Running subscript 'dist_adjust.pl A-A.dist.tgt_extrapolated.u21aG A-A.dist.tgt' (from tags dist adjust) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running critical command 'mktemp A-A.pot.new.raw.XXX' csg_get_property: No value for 'cg.inverse.dist_min' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: value for 'cg.inverse.dist_min' from /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml: 1e-10 Running subscript 'dist_boltzmann_invert.pl --type non-bonded --kbT 1.6629 --min 1e-10 A-A.dist.tgt A-A.pot.new.raw.YVP' (from tags dist invert) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running critical command 'mktemp A-A.pot.new.smooth.XXX' Running critical command 'csg_resample --in A-A.pot.new.raw.YVP --out A-A.pot.new.smooth.BHY --grid 0.31:0.01:1.36 --comment Created on Tue Dec 20 13:33:23 GMT 2022 by [email protected] called from prepare_generic_single.sh, version 2022 gitid: 07ae8ac settings file: '/shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml' working directory: /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000' Running critical command 'mktemp A-A.pot.new.extrapolate.XXX' Running subscript 'potential_extrapolate.sh --type non-bonded A-A.pot.new.smooth.BHY A-A.pot.new.extrapolate.G4r' (from tags potential extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Extrapolate A-A.pot.new.smooth.BHY to A-A.pot.new.extrapolate.G4r Running critical command 'mktemp A-A.pot.new.smooth.BHY.onlyleft.XXXXX' Running subscript 'table_extrapolate.pl --function exponential --avgpoints 3 --region left A-A.pot.new.smooth.BHY A-A.pot.new.smooth.BHY.onlyleft.TaC6s' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the left using exponential with gradient -205.790082866666 Running subscript 'table_extrapolate.pl --function constant --avgpoints 1 --region right A-A.pot.new.smooth.BHY.onlyleft.TaC6s A-A.pot.new.extrapolate.G4r' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the right using constant with gradient 0 Running critical command 'mktemp A-A.pot.new.shifted.XXX' Running subscript 'potential_shift.pl --type non-bonded A-A.pot.new.extrapolate.G4r A-A.pot.new.shifted.mCk' (from tags potential shift) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running subscript 'table_change_flag.sh A-A.pot.new.shifted.mCk A-A.pot.new' (from tags table change_flag) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running critical command 'sed -e s/o$/i/ A-A.pot.new.shifted.mCk' for_all: run 'do_external prepare_single ibi' for interaction named 'B-B' Running subscript 'prepare_generic_single.sh' (from tags prepare_single ibi) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Using initial guess from dist B-B.dist.tgt for B-B Running subscript 'resample_target.sh B-B.dist.tgt B-B.dist.tgt' (from tags resample target) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running critical command 'mktemp B-B.dist.tgt_smooth.XXXXX' Running critical command 'csg_resample --in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/B-B.dist.tgt --out B-B.dist.tgt_smooth.fzVM3 --grid 0.31:0.01:1.38 --comment Created on Tue Dec 20 13:33:24 GMT 2022 by [email protected] called from resample_target.sh, version 2022 gitid: 07ae8ac settings file: '/shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml' working directory: /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000' Running critical command 'mktemp B-B.dist.tgt_extrapolated.XXXXX' Running critical command 'mktemp B-B.dist.tgt_extrapolated_left.XXXXX' Running subscript 'table_extrapolate.pl --function linear --avgpoints 1 --region left B-B.dist.tgt_smooth.fzVM3 B-B.dist.tgt_extrapolated_left.87mbd' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the left using linear with gradient 0.4355988 Running subscript 'table_extrapolate.pl --function constant --avgpoints 1 --region right B-B.dist.tgt_extrapolated_left.87mbd B-B.dist.tgt_extrapolated.PscIZ' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the right using constant with gradient 0 Running subscript 'dist_adjust.pl B-B.dist.tgt_extrapolated.PscIZ B-B.dist.tgt' (from tags dist adjust) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running critical command 'mktemp B-B.pot.new.raw.XXX' csg_get_property: No value for 'cg.inverse.dist_min' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: value for 'cg.inverse.dist_min' from /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml: 1e-10 Running subscript 'dist_boltzmann_invert.pl --type non-bonded --kbT 1.6629 --min 1e-10 B-B.dist.tgt B-B.pot.new.raw.Q7l' (from tags dist invert) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running critical command 'mktemp B-B.pot.new.smooth.XXX' Running critical command 'csg_resample --in B-B.pot.new.raw.Q7l --out B-B.pot.new.smooth.Opk --grid 0.31:0.01:1.38 --comment Created on Tue Dec 20 13:33:24 GMT 2022 by [email protected] called from prepare_generic_single.sh, version 2022 gitid: 07ae8ac settings file: '/shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml' working directory: /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000' Running critical command 'mktemp B-B.pot.new.extrapolate.XXX' Running subscript 'potential_extrapolate.sh --type non-bonded B-B.pot.new.smooth.Opk B-B.pot.new.extrapolate.OhN' (from tags potential extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Extrapolate B-B.pot.new.smooth.Opk to B-B.pot.new.extrapolate.OhN Running critical command 'mktemp B-B.pot.new.smooth.Opk.onlyleft.XXXXX' Running subscript 'table_extrapolate.pl --function exponential --avgpoints 3 --region left B-B.pot.new.smooth.Opk B-B.pot.new.smooth.Opk.onlyleft.y1HYl' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the left using exponential with gradient -263.615368666666 Running subscript 'table_extrapolate.pl --function constant --avgpoints 1 --region right B-B.pot.new.smooth.Opk.onlyleft.y1HYl B-B.pot.new.extrapolate.OhN' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the right using constant with gradient 0 Running critical command 'mktemp B-B.pot.new.shifted.XXX' Running subscript 'potential_shift.pl --type non-bonded B-B.pot.new.extrapolate.OhN B-B.pot.new.shifted.1Yx' (from tags potential shift) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running subscript 'table_change_flag.sh B-B.pot.new.shifted.1Yx B-B.pot.new' (from tags table change_flag) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running critical command 'sed -e s/o$/i/ B-B.pot.new.shifted.1Yx' for_all: run 'do_external prepare_single ibi' for interaction named 'A-B' Running subscript 'prepare_generic_single.sh' (from tags prepare_single ibi) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Using initial guess from dist A-B.dist.tgt for A-B Running subscript 'resample_target.sh A-B.dist.tgt A-B.dist.tgt' (from tags resample target) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running critical command 'mktemp A-B.dist.tgt_smooth.XXXXX' Running critical command 'csg_resample --in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/A-B.dist.tgt --out A-B.dist.tgt_smooth.1Rhxk --grid 0.31:0.01:1.36 --comment Created on Tue Dec 20 13:33:25 GMT 2022 by [email protected] called from resample_target.sh, version 2022 gitid: 07ae8ac settings file: '/shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml' working directory: /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000' Running critical command 'mktemp A-B.dist.tgt_extrapolated.XXXXX' Running critical command 'mktemp A-B.dist.tgt_extrapolated_left.XXXXX' Running subscript 'table_extrapolate.pl --function linear --avgpoints 1 --region left A-B.dist.tgt_smooth.1Rhxk A-B.dist.tgt_extrapolated_left.xoEsB' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the left using linear with gradient 1.100423 Running subscript 'table_extrapolate.pl --function constant --avgpoints 1 --region right A-B.dist.tgt_extrapolated_left.xoEsB A-B.dist.tgt_extrapolated.P7QPp' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the right using constant with gradient 0 Running subscript 'dist_adjust.pl A-B.dist.tgt_extrapolated.P7QPp A-B.dist.tgt' (from tags dist adjust) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running critical command 'mktemp A-B.pot.new.raw.XXX' csg_get_property: No value for 'cg.inverse.dist_min' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: value for 'cg.inverse.dist_min' from /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml: 1e-10 Running subscript 'dist_boltzmann_invert.pl --type non-bonded --kbT 1.6629 --min 1e-10 A-B.dist.tgt A-B.pot.new.raw.Pvx' (from tags dist invert) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running critical command 'mktemp A-B.pot.new.smooth.XXX' Running critical command 'csg_resample --in A-B.pot.new.raw.Pvx --out A-B.pot.new.smooth.BW6 --grid 0.31:0.01:1.36 --comment Created on Tue Dec 20 13:33:25 GMT 2022 by [email protected] called from prepare_generic_single.sh, version 2022 gitid: 07ae8ac settings file: '/shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml' working directory: /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000' Running critical command 'mktemp A-B.pot.new.extrapolate.XXX' Running subscript 'potential_extrapolate.sh --type non-bonded A-B.pot.new.smooth.BW6 A-B.pot.new.extrapolate.Mgo' (from tags potential extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Extrapolate A-B.pot.new.smooth.BW6 to A-B.pot.new.extrapolate.Mgo Running critical command 'mktemp A-B.pot.new.smooth.BW6.onlyleft.XXXXX' Running subscript 'table_extrapolate.pl --function exponential --avgpoints 3 --region left A-B.pot.new.smooth.BW6 A-B.pot.new.smooth.BW6.onlyleft.ucYxe' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the left using exponential with gradient -220.652240133333 Running subscript 'table_extrapolate.pl --function constant --avgpoints 1 --region right A-B.pot.new.smooth.BW6.onlyleft.ucYxe A-B.pot.new.extrapolate.Mgo' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the right using constant with gradient 0 Running critical command 'mktemp A-B.pot.new.shifted.XXX' Running subscript 'potential_shift.pl --type non-bonded A-B.pot.new.extrapolate.Mgo A-B.pot.new.shifted.mgc' (from tags potential shift) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running subscript 'table_change_flag.sh A-B.pot.new.shifted.mgc A-B.pot.new' (from tags table change_flag) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running critical command 'sed -e s/o$/i/ A-B.pot.new.shifted.mgc' csg_get_property: No value for 'cg.bonded.name' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.name' csg_get_property: No value for 'cg.bonded.min' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.min' For all dihedral csg_get_property: No value for 'cg.bonded.name' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.name' step 0 done We are doing 1 of 300 iterations (0=inf). ------------------------------- Doing iteration 1 (dir step_001) ------------------------------- Step 1 started at Tue Dec 20 13:33:26 GMT 2022 Running critical command 'pushd /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane' /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001 cp_from_main_dir: 'in.run.txt system.data table_b1.pot table_a1.pot topol.xml system.dump' Running critical command 'cp in.run.txt system.data table_b1.pot table_a1.pot topol.xml system.dump /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001' Running critical command 'popd' /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001 Running subscript 'initialize_step_generic.sh' (from tags initstep ibi) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse csg_get_property: No value for 'cg.bonded.name' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.name' csg_get_property: No value for 'cg.bonded.min' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.min' For all non-bonded for_all: run 'cp_from_last_step --rename $(csg_get_interaction_property name).pot.new $(csg_get_interaction_property name).pot.cur' for interaction named 'A-A' cp_from_last_step: 'A-A.pot.new' to 'A-A.pot.cur' Running critical command 'pushd /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000' /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000 /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001 Running critical command 'cp A-A.pot.new /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001/A-A.pot.cur' Running critical command 'popd' /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001 for_all: run 'cp_from_last_step --rename $(csg_get_interaction_property name).pot.new $(csg_get_interaction_property name).pot.cur' for interaction named 'B-B' cp_from_last_step: 'B-B.pot.new' to 'B-B.pot.cur' Running critical command 'pushd /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000' /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000 /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001 Running critical command 'cp B-B.pot.new /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001/B-B.pot.cur' Running critical command 'popd' /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001 for_all: run 'cp_from_last_step --rename $(csg_get_interaction_property name).pot.new $(csg_get_interaction_property name).pot.cur' for interaction named 'A-B' cp_from_last_step: 'A-B.pot.new' to 'A-B.pot.cur' Running critical command 'pushd /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000' /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000 /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001 Running critical command 'cp A-B.pot.new /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001/A-B.pot.cur' Running critical command 'popd' /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001 For all bonded csg_get_property: No value for 'cg.bonded.name' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.name' Running subscript 'initialize_step_genericsim.sh' (from tags initstep lammps) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse csg_get_property: No value for 'cg.inverse.lammps.conf' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.lammps.conf' Using intial configuration from maindir Option cg.inverse.lammps.conf was empty, so I assume lammps needs no conf or you have added it to cg.inverse.filelist. Running subscript 'potentials_to_generic.sh' (from tags convert_potentials lammps) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse csg_get_property: No value for 'cg.bonded.name' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.name' csg_get_property: No value for 'cg.bonded.min' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.min' For all non-bonded for_all: run 'do_external convert_potential lammps $(csg_get_interaction_property name).pot.cur $(csg_get_interaction_property inverse.lammps.table)' for interaction named 'A-A' Running subscript 'potential_to_lammps.sh A-A.pot.cur A_A.pot' (from tags convert_potential lammps) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Convert A-A.pot.cur to A_A.pot csg_get_interaction_property: No value for 'inverse.lammps.table_end' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: returning emtpy value for 'inverse.lammps.table_end' csg_get_interaction_property: No value for 'inverse.lammps.scale' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: value for 'inverse.lammps.scale' from /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml: 1 csg_get_interaction_property: No value for 'inverse.lammps.y_scale' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: value for 'inverse.lammps.y_scale' from /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml: 1 Running critical command 'mktemp A-A.pot.smooth.XXXXX' Running critical command 'csg_resample --in A-A.pot.cur --out A-A.pot.smooth.d9vx3 --grid 0.20:0.01:1.36' Running critical command 'mktemp A-A.pot.extrapol.XXXXX' csg_get_interaction_property: No value for 'inverse.lammps.table_left_extrapolation' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: returning emtpy value for 'inverse.lammps.table_left_extrapolation' csg_get_interaction_property: No value for 'inverse.lammps.table_right_extrapolation' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: returning emtpy value for 'inverse.lammps.table_right_extrapolation' Running subscript 'potential_extrapolate.sh --type non-bonded A-A.pot.smooth.d9vx3 A-A.pot.extrapol.cwVzg' (from tags potential extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Extrapolate A-A.pot.smooth.d9vx3 to A-A.pot.extrapol.cwVzg Running critical command 'mktemp A-A.pot.smooth.d9vx3.onlyleft.XXXXX' Running subscript 'table_extrapolate.pl --function exponential --avgpoints 3 --region left A-A.pot.smooth.d9vx3 A-A.pot.smooth.d9vx3.onlyleft.Tjr8L' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the left using exponential with gradient -205.790082866666 Running subscript 'table_extrapolate.pl --function constant --avgpoints 1 --region right A-A.pot.smooth.d9vx3.onlyleft.Tjr8L A-A.pot.extrapol.cwVzg' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the right using constant with gradient 0 Running critical command 'mktemp A-A.pot.interpol.XXXXX' Running critical command 'mktemp A-A.pot.deriv.XXXXX' Running critical command 'csg_resample --in A-A.pot.extrapol.cwVzg --out A-A.pot.interpol.BaVXw --grid 0.20:0.002:1.36 --der A-A.pot.deriv.divb5 --comment Created on Tue Dec 20 13:33:29 GMT 2022 by [email protected] called from potential_to_lammps.sh, version 2022 gitid: 07ae8ac settings file: '/shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml' working directory: /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001 Comments from /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001/A-A.pot.cur:\nCreated on Tue Dec 20 13:33:23 GMT 2022 by [email protected] called from prepare_generic_single.sh, version 2022 gitid: 07ae8ac settings file: '/shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml' working directory: /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000' Running critical command 'mktemp A-A.pot.shift.XXXXX' Running subscript 'potential_shift.pl --type non-bonded A-A.pot.interpol.BaVXw A-A.pot.shift.4d3pi' (from tags potential shift) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running subscript 'table_to_tab.pl --header lammps --type non-bonded A-A.pot.shift.4d3pi A-A.pot.deriv.divb5 A_A.pot' (from tags convert_potential tab) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse for_all: run 'do_external convert_potential lammps $(csg_get_interaction_property name).pot.cur $(csg_get_interaction_property inverse.lammps.table)' for interaction named 'B-B' Running subscript 'potential_to_lammps.sh B-B.pot.cur B_B.pot' (from tags convert_potential lammps) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Convert B-B.pot.cur to B_B.pot csg_get_interaction_property: No value for 'inverse.lammps.table_end' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: returning emtpy value for 'inverse.lammps.table_end' csg_get_interaction_property: No value for 'inverse.lammps.scale' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: value for 'inverse.lammps.scale' from /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml: 1 csg_get_interaction_property: No value for 'inverse.lammps.y_scale' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: value for 'inverse.lammps.y_scale' from /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml: 1 Running critical command 'mktemp B-B.pot.smooth.XXXXX' Running critical command 'csg_resample --in B-B.pot.cur --out B-B.pot.smooth.orn8I --grid 0.20:0.01:1.38' Running critical command 'mktemp B-B.pot.extrapol.XXXXX' csg_get_interaction_property: No value for 'inverse.lammps.table_left_extrapolation' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: returning emtpy value for 'inverse.lammps.table_left_extrapolation' csg_get_interaction_property: No value for 'inverse.lammps.table_right_extrapolation' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: returning emtpy value for 'inverse.lammps.table_right_extrapolation' Running subscript 'potential_extrapolate.sh --type non-bonded B-B.pot.smooth.orn8I B-B.pot.extrapol.9kvtU' (from tags potential extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Extrapolate B-B.pot.smooth.orn8I to B-B.pot.extrapol.9kvtU Running critical command 'mktemp B-B.pot.smooth.orn8I.onlyleft.XXXXX' Running subscript 'table_extrapolate.pl --function exponential --avgpoints 3 --region left B-B.pot.smooth.orn8I B-B.pot.smooth.orn8I.onlyleft.TkJmP' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the left using exponential with gradient -263.615368566666 Running subscript 'table_extrapolate.pl --function constant --avgpoints 1 --region right B-B.pot.smooth.orn8I.onlyleft.TkJmP B-B.pot.extrapol.9kvtU' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the right using constant with gradient 0 Running critical command 'mktemp B-B.pot.interpol.XXXXX' Running critical command 'mktemp B-B.pot.deriv.XXXXX' Running critical command 'csg_resample --in B-B.pot.extrapol.9kvtU --out B-B.pot.interpol.zzrCn --grid 0.20:0.002:1.38 --der B-B.pot.deriv.dYF3P --comment Created on Tue Dec 20 13:33:30 GMT 2022 by [email protected] called from potential_to_lammps.sh, version 2022 gitid: 07ae8ac settings file: '/shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml' working directory: /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001 Comments from /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001/B-B.pot.cur:\nCreated on Tue Dec 20 13:33:24 GMT 2022 by [email protected] called from prepare_generic_single.sh, version 2022 gitid: 07ae8ac settings file: '/shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml' working directory: /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000' Running critical command 'mktemp B-B.pot.shift.XXXXX' Running subscript 'potential_shift.pl --type non-bonded B-B.pot.interpol.zzrCn B-B.pot.shift.c2a8i' (from tags potential shift) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running subscript 'table_to_tab.pl --header lammps --type non-bonded B-B.pot.shift.c2a8i B-B.pot.deriv.dYF3P B_B.pot' (from tags convert_potential tab) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse for_all: run 'do_external convert_potential lammps $(csg_get_interaction_property name).pot.cur $(csg_get_interaction_property inverse.lammps.table)' for interaction named 'A-B' Running subscript 'potential_to_lammps.sh A-B.pot.cur A_B.pot' (from tags convert_potential lammps) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Convert A-B.pot.cur to A_B.pot csg_get_interaction_property: No value for 'inverse.lammps.table_end' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: returning emtpy value for 'inverse.lammps.table_end' csg_get_interaction_property: No value for 'inverse.lammps.scale' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: value for 'inverse.lammps.scale' from /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml: 1 csg_get_interaction_property: No value for 'inverse.lammps.y_scale' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: value for 'inverse.lammps.y_scale' from /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml: 1 Running critical command 'mktemp A-B.pot.smooth.XXXXX' Running critical command 'csg_resample --in A-B.pot.cur --out A-B.pot.smooth.pFu2T --grid 0.20:0.01:1.36' Running critical command 'mktemp A-B.pot.extrapol.XXXXX' csg_get_interaction_property: No value for 'inverse.lammps.table_left_extrapolation' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: returning emtpy value for 'inverse.lammps.table_left_extrapolation' csg_get_interaction_property: No value for 'inverse.lammps.table_right_extrapolation' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_interaction_property: returning emtpy value for 'inverse.lammps.table_right_extrapolation' Running subscript 'potential_extrapolate.sh --type non-bonded A-B.pot.smooth.pFu2T A-B.pot.extrapol.CL3X3' (from tags potential extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Extrapolate A-B.pot.smooth.pFu2T to A-B.pot.extrapol.CL3X3 Running critical command 'mktemp A-B.pot.smooth.pFu2T.onlyleft.XXXXX' Running subscript 'table_extrapolate.pl --function exponential --avgpoints 3 --region left A-B.pot.smooth.pFu2T A-B.pot.smooth.pFu2T.onlyleft.2Yg9B' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the left using exponential with gradient -220.652240066667 Running subscript 'table_extrapolate.pl --function constant --avgpoints 1 --region right A-B.pot.smooth.pFu2T.onlyleft.2Yg9B A-B.pot.extrapol.CL3X3' (from tags table extrapolate) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse table_extrapolate.pl: extrapolating the right using constant with gradient 0 Running critical command 'mktemp A-B.pot.interpol.XXXXX' Running critical command 'mktemp A-B.pot.deriv.XXXXX' Running critical command 'csg_resample --in A-B.pot.extrapol.CL3X3 --out A-B.pot.interpol.xvzCp --grid 0.20:0.002:1.36 --der A-B.pot.deriv.AEljJ --comment Created on Tue Dec 20 13:33:31 GMT 2022 by [email protected] called from potential_to_lammps.sh, version 2022 gitid: 07ae8ac settings file: '/shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml' working directory: /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001 Comments from /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_001/A-B.pot.cur:\nCreated on Tue Dec 20 13:33:25 GMT 2022 by [email protected] called from prepare_generic_single.sh, version 2022 gitid: 07ae8ac settings file: '/shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml' working directory: /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/step_000' Running critical command 'mktemp A-B.pot.shift.XXXXX' Running subscript 'potential_shift.pl --type non-bonded A-B.pot.interpol.xvzCp A-B.pot.shift.jNFyd' (from tags potential shift) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Running subscript 'table_to_tab.pl --header lammps --type non-bonded A-B.pot.shift.jNFyd A-B.pot.deriv.AEljJ A_B.pot' (from tags convert_potential tab) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse For all bonded csg_get_property: No value for 'cg.bonded.name' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.name' Simulation with lammps Running subscript 'run_genericsim.sh' (from tags run lammps) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse csg_get_property: No value for 'cg.inverse.lammps.opts' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: value for 'cg.inverse.lammps.opts' from /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml: -in ${script} Running critical command 'mpirun -np 4 lmp -in in.run.txt' LAMMPS (23 Jun 2022 - Update 2) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... orthogonal box = (0 0 0) to (4.96337 5.13917 4.52386) 2 by 2 by 1 MPI processor grid reading atoms ... 3000 atoms scanning bonds ... 1 = max bonds/atom scanning angles ... 1 = max angles/atom reading bonds ... 2000 bonds reading angles ... 1000 angles Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.001 seconds read_data CPU = 0.062 seconds WARNING: 13 of 581 force values in table VOTCA are inconsistent with -dE/dr. WARNING: Should only be flagged at inflection points (src/pair_table.cpp:463) WARNING: 14 of 591 force values in table VOTCA are inconsistent with -dE/dr. WARNING: Should only be flagged at inflection points (src/pair_table.cpp:463) WARNING: 10 of 581 force values in table VOTCA are inconsistent with -dE/dr. WARNING: Should only be flagged at inflection points (src/pair_table.cpp:463) WARNING: No automatic unit conversion to XTC file format conventions possible for units lj (src/EXTRA-DUMP/dump_xtc.cpp:92) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.68 ghost atom cutoff = 1.68 binsize = 0.84, bins = 6 7 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair table, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.23 | 7.231 | 7.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.6629 3.6765451 0.83068418 7.0007479 271.85463 100 1.7399223 3.4757216 0.85024814 6.9349833 307.2052 200 1.7128807 3.3258033 0.82914873 6.7234166 304.74722 300 1.7636284 3.1951439 0.83922584 6.6789305 310.6553 400 1.7339043 3.1521407 0.85070966 6.6028397 330.1024 500 1.6933091 3.1039463 0.82657951 6.4696429 289.79933 600 1.6890787 3.0015709 0.86722155 6.401566 286.57378 700 1.6914286 2.9907037 0.81877796 6.3457789 299.17516 800 1.6781936 2.9593282 0.81396519 6.2897447 292.16105 900 1.6513266 2.8956426 0.81767869 6.1894856 280.48813 1000 1.666989 2.84297 0.82714695 6.169767 266.55818 1100 1.6985842 2.8134792 0.81285135 6.1733575 296.22322 1200 1.6893783 2.8140138 0.82249708 6.1697337 271.50322 1300 1.6239651 2.786737 0.85732007 6.0791928 277.39721 1400 1.6704445 2.7255493 0.85142602 6.0818068 276.39946 1500 1.7003415 2.7770556 0.80548399 6.1322017 277.58733 1600 1.6892149 2.7594564 0.83978512 6.1322193 265.29878 1700 1.6853628 2.7314617 0.8530096 6.1116728 288.88933 1800 1.696573 2.7813897 0.82805817 6.1534591 296.23101 1900 1.6939347 2.6941445 0.80367591 6.0378755 283.14089 2000 1.6725278 2.6970889 0.81015472 6.015199 284.68752 2100 1.6089235 2.7039298 0.81766644 5.9341771 271.4357 2200 1.6768938 2.6504724 0.82830637 5.993281 292.6725 2300 1.6499869 2.6766625 0.85614683 6.0069648 276.44868 2400 1.6625638 2.6570632 0.85979554 6.0098732 255.83632 2500 1.6461578 2.6479652 0.84698666 5.9633654 294.26907 2600 1.6808964 2.6139099 0.82323528 5.9576493 280.18109 2700 1.629872 2.6082117 0.82200644 5.8742112 269.57606 2800 1.6392534 2.5997688 0.83606303 5.8938922 286.75982 2900 1.6708776 2.6192625 0.77768015 5.9024236 244.7267 3000 1.6167396 2.617197 0.83880761 5.8803056 265.23886 3100 1.6319306 2.5986571 0.84688361 5.8926207 264.81106 3200 1.6770753 2.5707014 0.78291371 5.8683894 257.50311 3300 1.6273778 2.5898028 0.82362353 5.8536794 286.18145 3400 1.6538751 2.574863 0.81207334 5.8669221 277.28753 3500 1.6616583 2.593548 0.83517729 5.920382 254.17931 3600 1.679894 2.5548438 0.86154681 5.9353917 275.56146 3700 1.666697 2.5890402 0.83783385 5.9260862 271.3178 3800 1.6543624 2.5995992 0.82655502 5.9068707 273.82115 3900 1.6682776 2.5849826 0.81820748 5.9047723 276.42163 4000 1.684618 2.5777753 0.82648953 5.9303495 279.29206 4100 1.698961 2.5715449 0.86899051 5.9881275 284.0637 4200 1.6756406 2.5967085 0.82778294 5.9371146 281.94163 4300 1.6640549 2.5952372 0.79607979 5.8865673 246.5657 4400 1.6767029 2.5755806 0.7916297 5.8814263 270.15788 4500 1.7004234 2.5967105 0.81848692 5.9649824 255.70423 4600 1.6757041 2.530688 0.82814419 5.8715505 288.34927 4700 1.6959309 2.5351363 0.81481065 5.8929953 270.44029 4800 1.6524093 2.513874 0.82290852 5.8145703 288.47925 4900 1.6523663 2.5064127 0.776969 5.7611049 263.82205 5000 1.6522679 2.514369 0.82872288 5.8206677 256.38504 5100 1.6169362 2.5528449 0.82628944 5.8037302 271.54517 5200 1.6662702 2.5070444 0.8027715 5.8083881 278.35582 5300 1.6224912 2.5267972 0.80400145 5.7637242 245.2656 5400 1.6643114 2.487247 0.83199494 5.8148769 286.88958 5500 1.6513194 2.5040857 0.83813883 5.8183779 262.58446 5600 1.6535561 2.5103399 0.82618724 5.8160346 272.78432 5700 1.676381 2.5280878 0.85145807 5.8932792 248.92956 5800 1.6785957 2.5247503 0.8378982 5.8797027 254.82691 5900 1.6642875 2.5287407 0.85775381 5.8820936 279.12417 6000 1.6426264 2.5530573 0.83664568 5.8528213 245.54707 6100 1.6507978 2.5585231 0.84055847 5.8744528 276.7227 6200 1.6622708 2.5101937 0.85929156 5.8620604 279.36147 6300 1.698087 2.5112019 0.81607366 5.8735571 243.61458 6400 1.6461912 2.5012676 0.84567516 5.8154064 272.84978 6500 1.6616868 2.4918186 0.83433038 5.8178484 264.59221 6600 1.701968 2.5289128 0.80068775 5.8817017 257.85092 6700 1.6697226 2.5394204 0.8420696 5.8852391 273.57042 6800 1.6761604 2.492415 0.82188573 5.8277033 238.27333 6900 1.6426313 2.4602296 0.82161911 5.7449744 279.15987 7000 1.6414159 2.4530016 0.82284537 5.7371501 251.32429 7100 1.6661524 2.4952778 0.81463141 5.8083048 261.83939 7200 1.6952293 2.486473 0.83348085 5.8619503 262.50149 7300 1.7153804 2.4847489 0.85779232 5.9147542 245.57734 7400 1.6720708 2.4950305 0.84389914 5.8461998 245.19252 7500 1.6927422 2.4808722 0.83959155 5.8587306 271.61788 7600 1.6537588 2.4945893 0.84508476 5.8194853 264.878 7700 1.7070809 2.4244957 0.86008671 5.8443503 252.01672 7800 1.6888785 2.45386 0.82230604 5.8086393 252.31359 7900 1.6581851 2.4686134 0.82925426 5.7843162 259.77069 8000 1.6956367 2.4773061 0.85388369 5.8737969 256.78944 8100 1.6903487 2.4598795 0.86397199 5.8585293 265.18069 8200 1.6652586 2.4749819 0.83705115 5.8090883 270.64015 8300 1.6387651 2.4772892 0.81593166 5.7505492 251.37818 8400 1.6695734 2.4726566 0.81148696 5.7876689 276.76879 8500 1.6663779 2.4569169 0.84151396 5.7971645 250.14391 8600 1.6788373 2.4603472 0.86060296 5.8383666 259.23168 8700 1.675091 2.4841501 0.81500338 5.8109525 260.47403 8800 1.6895802 2.4645685 0.82847678 5.8265708 264.80319 8900 1.6542053 2.5028376 0.84141655 5.8247349 244.46571 9000 1.6414634 2.4764324 0.83402972 5.7718365 266.21952 9100 1.6595101 2.4645945 0.81920225 5.7722321 259.26093 9200 1.7140512 2.4469119 0.82361566 5.8407474 266.37361 9300 1.6863349 2.4764012 0.82307233 5.8281328 259.49884 9400 1.6581842 2.4899042 0.8235893 5.7999407 266.30994 9500 1.65419 2.495722 0.78124467 5.7574245 259.40104 9600 1.670976 2.4956122 0.80310962 5.8043503 279.77917 9700 1.6179873 2.5155786 0.82780599 5.7695565 265.25541 9800 1.665372 2.4632625 0.78223218 5.74272 271.15305 9900 1.6335868 2.4416925 0.84428399 5.7355399 272.29193 10000 1.6669835 2.45477 0.82938817 5.7837999 246.67341 10100 1.6421328 2.464478 0.80812331 5.7349795 282.60222 10200 1.6423508 2.4607328 0.83497241 5.7584102 262.5058 10300 1.6584046 2.4699894 0.82345211 5.7802193 259.91012 10400 1.6467064 2.4427567 0.86008428 5.7720773 254.70727 10500 1.7157066 2.47116 0.83700628 5.8808684 247.29446 10600 1.6628857 2.4997241 0.81862457 5.8118458 263.14465 10700 1.6641236 2.4868079 0.8379583 5.8201195 249.86914 10800 1.6646781 2.4632115 0.83579966 5.795196 281.71275 10900 1.7120318 2.4529123 0.82414017 5.8442442 260.47197 11000 1.7052764 2.4776397 0.84729225 5.8819939 267.28262 11100 1.6880648 2.4832292 0.83686393 5.8513464 279.93254 11200 1.6524864 2.4726964 0.84072181 5.7913215 256.05858 11300 1.6493656 2.5088608 0.84241503 5.8244995 272.86471 11400 1.6555322 2.4923459 0.84998201 5.8247985 263.2679 11500 1.6670686 2.4660908 0.83043363 5.7962939 253.62784 11600 1.7243981 2.4256123 0.83796187 5.8493091 268.77454 11700 1.6648612 2.4245947 0.83397236 5.7550264 263.51658 11800 1.6299172 2.4182285 0.84289037 5.7051797 270.09196 11900 1.6563563 2.3938606 0.81152985 5.6890968 243.29883 12000 1.6218494 2.4101982 0.84350334 5.6856648 270.45918 12100 1.6374461 2.4367248 0.82200526 5.7140805 239.40528 12200 1.7092803 2.3774181 0.78967517 5.7301591 267.31018 12300 1.6761913 2.4184618 0.83131953 5.7632301 265.03893 12400 1.6427255 2.4307456 0.84078891 5.7348013 257.01657 12500 1.6543799 2.4361767 0.79593165 5.7128511 277.09476 12600 1.6686218 2.4672197 0.78727715 5.7565952 247.87644 12700 1.6457336 2.4700735 0.84544893 5.7833 245.39086 12800 1.6412419 2.4712638 0.83751675 5.7698227 266.74863 12900 1.6627607 2.4784098 0.85239796 5.8241174 244.46983 13000 1.7072782 2.4852289 0.8385944 5.8838869 278.12094 13100 1.7114392 2.4549896 0.83362814 5.8549209 262.82469 13200 1.6479934 2.4939295 0.85729946 5.8223951 270.05545 13300 1.6536591 2.5040953 0.90367111 5.8874282 251.30065 13400 1.6584045 2.484132 0.83142817 5.8023378 272.24048 13500 1.6784065 2.4868706 0.79696521 5.8006064 256.74311 13600 1.6848803 2.4642903 0.83113963 5.8219081 260.78462 13700 1.6828137 2.4708406 0.83049853 5.8247183 263.58221 13800 1.6792992 2.4455575 0.8096466 5.7733133 261.2414 13900 1.6916429 2.4363992 0.84703176 5.8200495 247.24913 14000 1.6780222 2.4420266 0.84447704 5.8026978 287.50254 14100 1.6468883 2.3927693 0.83114281 5.6934212 226.21751 14200 1.6314605 2.3982229 0.83900698 5.6836049 283.29065 14300 1.6484136 2.4176067 0.82387869 5.7132815 256.30154 14400 1.6521526 2.4196718 0.80453199 5.7016066 246.41412 14500 1.660173 2.4164315 0.84740439 5.7532653 264.35628 14600 1.6649669 2.4343464 0.83835846 5.7693228 265.15019 14700 1.7111597 2.4538686 0.82943437 5.8491869 268.86678 14800 1.6811884 2.4503004 0.83653083 5.8077732 264.44366 14900 1.698013 2.4034636 0.82254348 5.7721776 266.38589 15000 1.6685517 2.4229389 0.82625058 5.7511828 257.38037 15100 1.665797 2.4502198 0.86768949 5.8157719 252.56284 15200 1.6849478 2.4232868 0.82097801 5.7708441 262.62492 15300 1.6632557 2.4256574 0.80891283 5.7286222 249.23716 15400 1.6735858 2.4060702 0.80693356 5.7225456 258.43168 15500 1.6425678 2.4621399 0.80725134 5.7324216 274.80988 15600 1.6765341 2.4392297 0.82337673 5.7765692 243.30719 15700 1.6533059 2.4220997 0.85226104 5.753493 267.00146 15800 1.6510535 2.4310488 0.85456355 5.7613671 263.97243 15900 1.655487 2.4078468 0.86176945 5.7520191 250.18516 16000 1.649753 2.3905363 0.85473532 5.7190763 259.60229 16100 1.6933236 2.344741 0.83609386 5.7199737 256.86774 16200 1.6519049 2.3959419 0.8349919 5.7079653 245.0013 16300 1.6457811 2.3770461 0.84375579 5.6886506 264.46984 16400 1.6594605 2.3760253 0.80622631 5.6706126 251.0303 16500 1.6578414 2.384017 0.82984141 5.6997916 259.81959 16600 1.6164238 2.3648648 0.81131149 5.6000038 267.41178 16700 1.6400546 2.3470607 0.81425813 5.6205807 235.9695 16800 1.6377341 2.3237533 0.83101511 5.6105507 293.51477 16900 1.6424988 2.3723123 0.83874437 5.6739836 250.722 17000 1.6694503 2.3324675 0.81180592 5.6476142 245.48448 17100 1.6614274 2.3904531 0.75847769 5.6402411 285.79419 17200 1.618708 2.4093544 0.81700901 5.653616 253.79052 17300 1.6147603 2.412947 0.84394386 5.6782239 260.61386 17400 1.6385294 2.3896046 0.83170499 5.6782844 255.4634 17500 1.6202912 2.3915998 0.81329092 5.6345174 231.39856 17600 1.6670804 2.3886919 0.80562729 5.6941063 277.37874 17700 1.7030467 2.394789 0.79926602 5.7477735 255.83899 17800 1.6327481 2.4264725 0.82051745 5.6952957 273.72403 17900 1.6733595 2.4072557 0.8294673 5.7459257 262.02784 18000 1.6464317 2.4100892 0.83994693 5.7188605 248.13881 18100 1.6558662 2.3734197 0.86300006 5.7193911 262.28165 18200 1.6596889 2.3930827 0.83561357 5.7173998 244.47374 18300 1.6418442 2.4153743 0.80481089 5.6821305 281.21285 18400 1.6647372 2.3717144 0.7957917 5.6637796 254.8714 18500 1.6471113 2.3926106 0.81475576 5.6772098 254.83974 18600 1.6811211 2.3728703 0.83812561 5.731837 272.35823 18700 1.6524404 2.3789338 0.83014298 5.6869112 257.12551 18800 1.6324698 2.3967399 0.84995553 5.6945839 253.11051 18900 1.653102 2.4408044 0.82558664 5.7452174 257.99063 19000 1.669593 2.4428975 0.80525282 5.751705 259.58899 19100 1.7003487 2.4099479 0.81405827 5.7736791 276.91353 19200 1.6988219 2.4146476 0.82224516 5.7842762 259.44575 19300 1.6774486 2.4030952 0.8594946 5.7779239 280.57621 19400 1.6675568 2.3839836 0.85386809 5.7383531 265.81567 19500 1.6638216 2.412074 0.83942327 5.7463978 250.39284 19600 1.6802205 2.4148911 0.82579425 5.760176 251.80905 19700 1.6734387 2.408688 0.82860165 5.7466109 257.62211 19800 1.6675591 2.4042506 0.85286945 5.7576249 273.15237 19900 1.6398514 2.3814417 0.85344152 5.6938404 256.61667 20000 1.6575538 2.3999925 0.84213292 5.7276274 276.50248 20100 1.6467873 2.4039995 0.86271576 5.7360729 251.6068 20200 1.6923347 2.3983795 0.86154713 5.7975826 256.4952 20300 1.6720077 2.4070306 0.8244578 5.7386639 256.35184 20400 1.6782258 2.3990899 0.83733377 5.7529233 260.64097 20500 1.6623339 2.3940387 0.82581625 5.7125248 263.58123 20600 1.6912355 2.406999 0.8334454 5.7764521 253.10522 20700 1.6800234 2.4047674 0.83064632 5.7546088 275.01825 20800 1.6520583 2.4111412 0.83094939 5.7193521 260.17674 20900 1.6792818 2.4086374 0.86659084 5.7933113 278.71034 21000 1.6398243 2.4207259 0.83481646 5.7144588 245.93353 21100 1.6332341 2.415323 0.82693718 5.6912948 256.2284 21200 1.6830659 2.3743357 0.82956358 5.7276566 264.12155 21300 1.6767355 2.3849337 0.82262744 5.721826 259.33439 21400 1.6614777 2.3380372 0.85496072 5.6843837 244.95625 21500 1.6544916 2.3504665 0.84233251 5.6737092 240.51187 21600 1.6426214 2.3681012 0.80833068 5.6395426 283.96847 21700 1.6369729 2.3718974 0.81545484 5.6419931 260.48531 21800 1.6506395 2.3844401 0.83918703 5.6987611 247.93391 21900 1.6909482 2.3494725 0.84377747 5.7288268 269.31022 22000 1.6747575 2.3590533 0.81251119 5.6828634 247.03678 22100 1.6579171 2.3523305 0.83783236 5.6762095 265.24229 22200 1.6345845 2.3404108 0.8062915 5.5977618 252.19476 22300 1.6499249 2.3654791 0.81150679 5.6510483 256.66155 22400 1.6953657 2.3393571 0.82798529 5.7095432 230.9074 22500 1.6725044 2.3379054 0.83682356 5.6826492 255.79297 22600 1.692958 2.3216116 0.83083016 5.6910323 263.15757 22700 1.6667519 2.309738 0.83784687 5.6468794 252.35157 22800 1.6706668 2.3439083 0.83931792 5.6883911 272.02108 22900 1.6450542 2.3908159 0.80287873 5.6604534 251.32681 23000 1.6832242 2.3543855 0.85446688 5.7328471 265.15697 23100 1.607407 2.350158 0.8814963 5.6419612 250.97976 23200 1.6733384 2.3435066 0.84168136 5.6943589 244.53319 23300 1.7120616 2.3410762 0.78396767 5.6922803 269.32809 23400 1.6678015 2.3465274 0.84234849 5.6897443 259.04791 23500 1.6990306 2.3342249 0.82299498 5.7049163 235.61823 23600 1.708662 2.3260275 0.87894221 5.7671083 260.50793 23700 1.6875612 2.3050076 0.85087959 5.6863852 242.0137 23800 1.5869387 2.3243693 0.85455289 5.5585368 246.16197 23900 1.6003577 2.2913154 0.86218413 5.5532359 272.84326 24000 1.6462973 2.2940223 0.82898727 5.5916323 238.1991 24100 1.6346265 2.319595 0.82710693 5.5978243 265.42959 24200 1.661879 2.2822506 0.82144938 5.5956876 256.30472 24300 1.5976193 2.3090487 0.86813275 5.5728116 255.86459 24400 1.6492887 2.3334351 0.86158745 5.668131 261.01621 24500 1.6577829 2.336794 0.85385999 5.6764995 252.02409 24600 1.6821485 2.2950186 0.89075086 5.7081512 270.48737 24700 1.6774057 2.3236454 0.84584567 5.684761 248.41911 24800 1.6532899 2.3621233 0.82583955 5.6670711 263.31751 24900 1.6824908 2.3493786 0.82942331 5.7016969 277.42609 25000 1.6823274 2.3378848 0.84155323 5.7020879 265.9136 25100 1.7215224 2.3513196 0.8361142 5.7688567 253.09604 25200 1.693426 2.3587223 0.8476303 5.7456449 270.29547 25300 1.6768104 2.3731892 0.86637743 5.7539438 274.17003 25400 1.6981376 2.3760591 0.85406962 5.7764861 275.57052 25500 1.6690049 2.3974877 0.84612528 5.7462858 246.27592 25600 1.664516 2.3942647 0.86252182 5.7527283 282.40621 25700 1.6793876 2.379936 0.85166026 5.749838 259.42323 25800 1.6732142 2.4004057 0.83668238 5.7460727 268.4886 25900 1.6558566 2.3796168 0.8442944 5.7068681 249.16699 26000 1.648909 2.4025436 0.84480471 5.7198873 255.70249 26100 1.6533649 2.3673313 0.83544931 5.6820012 262.74589 26200 1.6876371 2.3669448 0.7960729 5.6936295 269.04736 26300 1.7036003 2.3421323 0.80428619 5.7009672 264.67467 26400 1.6339493 2.3321782 0.84297419 5.6252593 257.09134 26500 1.6441917 2.3035034 0.8443804 5.6133492 250.69471 26600 1.616567 2.3128763 0.8154853 5.5524037 255.83514 26700 1.6398049 2.338849 0.82071539 5.6184519 261.94092 26800 1.6331831 2.3138594 0.80492674 5.5677442 253.58687 26900 1.6738026 2.2938685 0.8032281 5.6069636 277.9538 27000 1.6330849 2.3022716 0.79543108 5.5465135 239.24564 27100 1.6455943 2.3447616 0.8234911 5.6358213 250.86067 27200 1.6530738 2.3225806 0.82528906 5.6266539 263.78852 27300 1.6273496 2.3120639 0.81297967 5.5652544 236.83387 27400 1.673652 2.317981 0.81065612 5.6382782 269.65853 27500 1.681491 2.349439 0.82462469 5.6954594 271.27317 27600 1.6525632 2.3431116 0.807688 5.6288181 245.97751 27700 1.6531173 2.3737238 0.82018642 5.6727596 260.37871 27800 1.6697283 2.3627837 0.81663306 5.6831744 269.49023 27900 1.7072292 2.3744604 0.80220126 5.7366519 278.82456 28000 1.703721 2.3420876 0.80970618 5.7065235 233.31343 28100 1.6753324 2.3883513 0.82267217 5.7231845 282.08243 28200 1.6389178 2.4066545 0.86510193 5.7293136 243.32443 28300 1.6636559 2.3407825 0.8631068 5.6985414 274.30934 28400 1.6604789 2.3274196 0.84187957 5.6591873 243.2939 28500 1.6739088 2.3397194 0.86593047 5.7156762 261.99539 28600 1.6316563 2.3528848 0.8734193 5.6729727 247.6261 28700 1.6786137 2.3047546 0.86735093 5.6891867 262.18339 28800 1.6650124 2.373035 0.83482894 5.70455 270.6807 28900 1.6886052 2.3752824 0.82048213 5.727828 271.7327 29000 1.6804388 2.3976907 0.8350831 5.7525917 258.38609 29100 1.6411477 2.3870748 0.86061653 5.7085924 257.65015 29200 1.687315 2.3713702 0.83586367 5.7373627 283.69356 29300 1.718384 2.3630465 0.83299874 5.772762 241.47232 29400 1.6711499 2.3588081 0.86610488 5.7308022 272.79571 29500 1.6301203 2.3422274 0.83728882 5.6238815 251.76573 29600 1.6973905 2.3531383 0.81696011 5.7153354 230.43288 29700 1.6845652 2.3433875 0.84278601 5.712179 264.52339 29800 1.6459976 2.3155383 0.8379226 5.6216343 248.06921 29900 1.6684382 2.2740996 0.84323872 5.6191614 245.33703 30000 1.664518 2.3227406 0.84074064 5.659426 265.71843 30100 1.6435479 2.3484096 0.82486839 5.6377781 256.98364 30200 1.6617874 2.3379253 0.8323744 5.66215 262.02505 30300 1.634309 2.3212542 0.80000293 5.5719034 255.2002 30400 1.6696015 2.3198986 0.82157976 5.6450458 272.28685 30500 1.6603813 2.3079347 0.79684012 5.5945166 256.4054 30600 1.642557 2.3053363 0.78912082 5.5574713 257.02172 30700 1.6365706 2.3419249 0.82296352 5.618926 247.08919 30800 1.6511536 2.3166121 0.86668261 5.6591995 264.85364 30900 1.6752219 2.3159898 0.81518914 5.6431742 246.80898 31000 1.6607763 2.2916376 0.82990551 5.6118772 263.37012 31100 1.6247389 2.300546 0.87914698 5.6159889 260.63409 31200 1.6689738 2.2740824 0.84780183 5.6245105 253.532 31300 1.6456665 2.3232885 0.82930658 5.620272 258.88192 31400 1.6029585 2.3289415 0.81928401 5.5518618 255.20296 31500 1.6280333 2.3131299 0.82762431 5.5819902 253.06474 31600 1.643475 2.2779288 0.85427402 5.5965936 254.05022 31700 1.6488773 2.3029777 0.80719497 5.5826642 249.03324 31800 1.6535166 2.2601729 0.81589211 5.5555132 252.79162 31900 1.6422439 2.3205978 0.79461227 5.5777547 260.48073 32000 1.6228772 2.3668018 0.80393667 5.6042428 251.25389 32100 1.6892438 2.3200823 0.81665026 5.6697537 257.07143 32200 1.6325325 2.3881863 0.84248517 5.6786539 266.74583 32300 1.6555135 2.3777664 0.83782509 5.698034 262.98311 32400 1.6986595 2.3456645 0.84673577 5.7395402 264.64204 32500 1.6708735 2.3793195 0.81421073 5.699005 255.86655 32600 1.6648723 2.3696757 0.81247659 5.6786284 254.59465 32700 1.7151668 2.3021115 0.85411902 5.7281231 242.33534 32800 1.6709758 2.3427212 0.8367555 5.685105 270.26393 32900 1.693831 2.3777026 0.84198437 5.7595866 259.48389 33000 1.6658498 2.3737804 0.82141856 5.6931406 247.11601 33100 1.6525996 2.3635577 0.83768934 5.6793201 278.53238 33200 1.6605351 2.3575083 0.8312116 5.6786922 254.41092 33300 1.6281442 2.3765963 0.82006689 5.6380655 252.36229 33400 1.6496524 2.3542545 0.78633995 5.6142482 276.44417 33500 1.6664746 2.3168606 0.78542707 5.6011663 246.15169 33600 1.674847 2.2983291 0.82162101 5.6313831 246.22411 33700 1.6426377 2.3091349 0.8866844 5.6589546 253.53279 33800 1.6933827 2.3172299 0.86126998 5.7177273 249.55136 33900 1.6436085 2.3310095 0.83367549 5.6292759 273.25217 34000 1.6589714 2.2985802 0.82265519 5.6088631 254.66381 34100 1.6920564 2.3255966 0.84375865 5.7065938 266.90728 34200 1.6719593 2.2989258 0.83972859 5.6457573 243.46438 34300 1.6652016 2.3245659 0.83904801 5.6605838 259.1573 34400 1.6296466 2.3009265 0.82805533 5.572637 280.62458 34500 1.6448489 2.2977234 0.82770336 5.5918777 245.65756 34600 1.6422094 2.2938931 0.81833828 5.5747244 264.85415 34700 1.6487159 2.3408763 0.86417228 5.677298 258.38441 34800 1.6704786 2.3561563 0.84495351 5.7059924 272.82102 34900 1.6721419 2.3533528 0.82357049 5.6843 260.69393 35000 1.661545 2.3760373 0.81061624 5.6781403 269.92469 35100 1.6737636 2.3732757 0.79248567 5.6755699 247.79731 35200 1.690318 2.3405478 0.82586951 5.7010492 273.34335 35300 1.701629 2.3621907 0.84819847 5.7619818 267.94587 35400 1.6920392 2.3579356 0.86482591 5.7599743 261.03467 35500 1.6791887 2.3956239 0.85198229 5.7655497 272.70889 35600 1.688174 2.3522824 0.82662553 5.7103248 266.37526 35700 1.6757113 2.3518447 0.86414222 5.728716 244.6213 35800 1.6673076 2.3608732 0.84944737 5.7104483 264.05678 35900 1.6993507 2.3151296 0.82834451 5.6916505 249.43906 36000 1.6725891 2.3366044 0.80527965 5.6499314 262.37924 36100 1.6254057 2.3384318 0.79908714 5.5748148 254.17661 36200 1.6600309 2.28881 0.87071151 5.6487379 252.46915 36300 1.6445919 2.3081722 0.87407241 5.6483102 257.73606 36400 1.6709786 2.3327539 0.81846599 5.6568523 237.41607 36500 1.6741213 2.3567253 0.81854195 5.6856122 260.22729 36600 1.651936 2.2826369 0.81816669 5.5778816 251.5249 36700 1.6422139 2.2894834 0.82769474 5.5796779 257.81552 36800 1.6621948 2.299838 0.82145825 5.6137573 259.86218 36900 1.6409042 2.3669215 0.81922606 5.6466834 260.64804 37000 1.6400193 2.3568546 0.83915427 5.6552178 259.22676 37100 1.6829883 2.2974469 0.82139284 5.6424807 253.0335 37200 1.6937697 2.3635471 0.80621841 5.7095732 256.90638 37300 1.7091826 2.3134081 0.81593542 5.6922629 244.84123 37400 1.6777423 2.2983265 0.86003454 5.6741357 263.52538 37500 1.62967 2.3789333 0.84466418 5.6672877 247.76893 37600 1.6729172 2.3538278 0.78676753 5.6491346 255.9574 37700 1.6632468 2.3000793 0.84167697 5.6357947 258.81706 37800 1.6459365 2.3166243 0.84402031 5.6287263 254.04662 37900 1.699893 2.3196455 0.8457789 5.714414 265.26811 38000 1.6718869 2.3406251 0.82902147 5.6766409 240.61212 38100 1.6680277 2.3412617 0.8284053 5.6708745 254.03054 38200 1.6513028 2.3471546 0.85011984 5.6734029 262.12955 38300 1.674333 2.3286979 0.80780998 5.6471703 251.2239 38400 1.6598975 2.3365849 0.82680053 5.6524017 260.13972 38500 1.6582097 2.3534653 0.83242185 5.6723726 254.47885 38600 1.6997057 2.2834312 0.82734928 5.6594891 265.7217 38700 1.6560919 2.3085768 0.85029941 5.6421861 230.33032 38800 1.6410517 2.3112934 0.85175111 5.6238016 263.35121 38900 1.6416377 2.3487155 0.84560836 5.6559595 265.03131 39000 1.6870598 2.3156217 0.81653338 5.6619012 253.83607 39100 1.6707923 2.3167326 0.84401816 5.6661038 256.95154 39200 1.6861283 2.3208292 0.85237202 5.7015505 249.78787 39300 1.6811312 2.3281639 0.85894635 5.7079665 260.28346 39400 1.7230979 2.3388696 0.82879593 5.7514509 255.6322 39500 1.6884993 2.2868215 0.86660479 5.6853309 260.07007 39600 1.6512969 2.2923891 0.83349492 5.6020037 252.09325 39700 1.6289494 2.2730455 0.79714742 5.5128025 258.36119 39800 1.6323323 2.2806716 0.81732695 5.5456808 273.053 39900 1.6416749 2.2827489 0.8247693 5.5692098 242.30645 40000 1.6625957 2.3186603 0.83007446 5.641797 260.01351 40100 1.707114 2.2614905 0.82874263 5.6500506 266.61846 40200 1.6869657 2.285882 0.84328151 5.6587685 244.46769 40300 1.6712986 2.3276327 0.83974831 5.6734932 276.02412 40400 1.7357565 2.3042865 0.82932948 5.7363829 244.45382 40500 1.6467835 2.318164 0.86129036 5.6488062 257.53953 40600 1.6575605 2.3213988 0.84482658 5.6517373 268.97606 40700 1.6510038 2.3248375 0.80327355 5.6037913 252.53794 40800 1.6234947 2.3096985 0.79919675 5.5433256 249.71466 40900 1.6470118 2.2969908 0.85301484 5.6196999 263.76462 41000 1.6537778 2.3205462 0.82319029 5.6235763 249.94116 41100 1.6519106 2.336288 0.83986638 5.6531944 281.03564 41200 1.6404201 2.334322 0.83483253 5.6289645 273.67136 41300 1.6245105 2.3187358 0.8484095 5.6030988 265.69641 41400 1.6297989 2.29562 0.81455519 5.5540587 234.04581 41500 1.6531723 2.2956569 0.82282288 5.5974116 266.52485 41600 1.6369311 2.2654461 0.7922858 5.5123101 252.56265 41700 1.6230086 2.309626 0.79909711 5.5424245 248.96146 41800 1.6559618 2.2939751 0.85552629 5.632616 268.69752 41900 1.6442042 2.3432638 0.80668666 5.6154346 268.83336 42000 1.6708561 2.3186761 0.8213481 5.645473 244.20169 42100 1.6676316 2.29758 0.84437508 5.6425686 268.69408 42200 1.6611399 2.321673 0.83683139 5.6493836 260.46971 42300 1.6599173 2.3235927 0.83422894 5.6468676 260.8374 42400 1.6481972 2.2857944 0.87395029 5.6312164 253.83474 42500 1.6512416 2.2619085 0.8549324 5.5928777 254.25745 42600 1.6372582 2.3102073 0.83328803 5.598564 252.72324 42700 1.6443139 2.2550587 0.81202599 5.5327334 269.73419 42800 1.6496601 2.2816227 0.84818826 5.6034762 254.99402 42900 1.6595085 2.305679 0.83968258 5.6337946 280.86153 43000 1.6902167 2.2745485 0.83827547 5.6473038 250.49688 43100 1.69851 2.2657657 0.82849282 5.6411742 258.20493 43200 1.6894434 2.3250734 0.8501143 5.708508 256.56592 43300 1.681559 2.3151433 0.82574332 5.6623844 256.14346 43400 1.6363546 2.3448646 0.82611566 5.624694 265.58616 43500 1.6961893 2.3029377 0.81722266 5.6635962 259.12185 43600 1.6719363 2.3527831 0.82157819 5.6814297 267.43476 43700 1.6762082 2.3041719 0.84517865 5.6628248 259.10607 43800 1.643932 2.3193104 0.84616364 5.6305502 237.19461 43900 1.6462974 2.2990414 0.82071658 5.5883809 264.66004 44000 1.6386501 2.3280992 0.84434511 5.6296002 234.94616 44100 1.6584904 2.3168265 0.84407531 5.6478081 279.80106 44200 1.6682121 2.3033396 0.82573895 5.6305626 241.84025 44300 1.6491573 2.3166661 0.84481737 5.6343948 261.58681 44400 1.6526601 2.2957915 0.85075486 5.6247102 258.42851 44500 1.6544487 2.2981079 0.84601444 5.6249681 250.00513 44600 1.6728693 2.3269649 0.8505913 5.6860238 260.45408 44700 1.6556824 2.360621 0.82058711 5.6639038 266.9922 44800 1.671857 2.3119863 0.84221923 5.6611551 261.05589 44900 1.6777048 2.3143351 0.86497164 5.6950252 260.77425 45000 1.6912887 2.2901103 0.83329595 5.6594936 268.49929 45100 1.6913052 2.2546626 0.81450973 5.6052845 235.90697 45200 1.6704064 2.2563484 0.84585139 5.6069743 245.10494 45300 1.6309417 2.3535101 0.86800533 5.6671126 267.07652 45400 1.6391041 2.3280999 0.82971959 5.6156561 252.14273 45500 1.6391259 2.3183574 0.84224413 5.6184709 265.19292 45600 1.6595798 2.3604473 0.80713722 5.6561245 269.94859 45700 1.6415264 2.3463546 0.88100135 5.6888248 273.56967 45800 1.6887438 2.3324036 0.88155341 5.7462284 256.99221 45900 1.6849613 2.3167607 0.84930227 5.6926624 265.99131 46000 1.6632656 2.2998408 0.78243673 5.5763443 249.0622 46100 1.6448891 2.3097951 0.79705177 5.5733582 260.2222 46200 1.6499399 2.327509 0.85143521 5.6530291 257.2449 46300 1.6541188 2.3454198 0.85438273 5.6801537 259.58076 46400 1.6659951 2.3203359 0.8383268 5.6568223 262.76158 46500 1.6674347 2.3271522 0.8145346 5.6420051 247.8141 46600 1.6723096 2.3212972 0.81969992 5.6486254 255.81035 46700 1.6313987 2.3358711 0.83411798 5.6162715 267.12339 46800 1.6462265 2.3048482 0.85426547 5.6276303 238.40204 46900 1.6250341 2.3168585 0.86245689 5.6160541 274.81358 47000 1.6230045 2.3169521 0.83627737 5.5869246 251.64095 47100 1.6716033 2.2974724 0.78450516 5.5885467 263.06414 47200 1.6727106 2.3012295 0.80022546 5.6096845 263.10892 47300 1.6669618 2.3084768 0.84822439 5.6563104 235.98483 47400 1.6722098 2.2820126 0.88591802 5.6754093 300.90502 47500 1.65817 2.2794867 0.83203355 5.5979462 243.8136 47600 1.6716644 2.2907265 0.86440216 5.6617894 263.64997 47700 1.6958712 2.2643869 0.8719652 5.6793109 252.34033 47800 1.6918793 2.2460858 0.85095618 5.634015 255.18929 47900 1.6146731 2.2588429 0.85995054 5.5399957 247.17997 48000 1.6492119 2.2450937 0.85642275 5.5745097 243.08878 48100 1.6547404 2.2457856 0.80150675 5.5285756 254.58126 48200 1.6221394 2.2530195 0.7819826 5.4674002 249.57432 48300 1.6191879 2.295887 0.78238649 5.5062457 253.65617 48400 1.5939521 2.3030027 0.82225697 5.5153908 255.63116 48500 1.6464677 2.2951838 0.81551103 5.5795732 253.59077 48600 1.6200196 2.289211 0.83001736 5.5484477 271.3232 48700 1.6361707 2.3074078 0.80352731 5.5643731 248.95565 48800 1.632681 2.2836959 0.80224297 5.534144 267.0826 48900 1.6603568 2.2915636 0.81415275 5.5954213 255.68596 49000 1.6687971 2.2954749 0.7955106 5.5933468 253.57792 49100 1.6830309 2.2691553 0.78936925 5.5822294 274.74834 49200 1.6127408 2.3097453 0.8401404 5.5681905 263.68267 49300 1.6953815 2.2768623 0.84236082 5.6614477 256.15455 49400 1.6645376 2.2736131 0.88112388 5.6507111 276.30379 49500 1.7147215 2.2443661 0.834133 5.6497241 225.80442 49600 1.6822972 2.2502426 0.79304204 5.5658893 251.494 49700 1.6513164 2.276429 0.85562327 5.6082012 260.70114 49800 1.6267943 2.3108999 0.8306153 5.5808933 251.34015 49900 1.6494965 2.2610849 0.85890383 5.5934088 246.15665 50000 1.6607989 2.2960937 0.82017662 5.6066383 246.72602 Loop time of 184.468 on 4 procs for 50000 steps with 3000 atoms Performance: 23418.696 tau/day, 271.050 timesteps/s 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.36 | 167.78 | 171.14 | 16.6 | 90.95 Bond | 2.2927 | 2.3016 | 2.314 | 0.5 | 1.25 Neigh | 2.2967 | 2.297 | 2.2972 | 0.0 | 1.25 Comm | 4.9576 | 8.3239 | 10.756 | 74.8 | 4.51 Output | 0.26362 | 0.30436 | 0.41491 | 11.6 | 0.16 Modify | 2.4909 | 2.5154 | 2.5469 | 1.4 | 1.36 Other | | 0.9471 | | | 0.51 Nlocal: 750 ave 759 max 741 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 6350.25 ave 6361 max 6340 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 184934 ave 186867 max 181639 min Histogram: 1 0 0 0 0 0 0 2 0 1 Total # of neighbors = 739737 Ave neighs/atom = 246.579 Ave special neighs/atom = 2 Neighbor list builds = 361 Dangerous builds = 0 Total wall time: 0:03:04 Running subscript 'dummy.sh' (from tags pre_update ibi) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse Make update for ibi Running subscript 'update_ibi.sh' (from tags update ibi) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse csg_get_property: No value for 'cg.bonded.name' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.name' csg_get_property: No value for 'cg.bonded.min' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.min' For all non-bonded for_all: run 'do_external rdf lammps' for interaction named 'A-A' Running subscript 'calc_rdf_generic.sh' (from tags rdf lammps) dir /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse csg_get_property: No value for 'cg.inverse.lammps.rdf.topol' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.lammps.rdf.topol' csg_get_property: No value for 'cg.inverse.lammps.rdf.traj' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.lammps.rdf.traj' csg_get_property: No value for 'cg.inverse.lammps.rdf.map' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.lammps.rdf.map' csg_get_property: No value for 'cg.inverse.map' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.inverse.map' csg_get_property: No value for 'cg.bonded.name' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: returning emtpy value for 'cg.bonded.name' csg_get_property: No value for 'cg.inverse.lammps.first_frame' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: value for 'cg.inverse.lammps.first_frame' from /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml: 0 csg_get_property: No value for 'cg.inverse.lammps.rdf.with_errors' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: value for 'cg.inverse.lammps.rdf.with_errors' from /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml: n csg_get_property: No value for 'cg.inverse.simulation.tasks' found in /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml, trying /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml csg_get_property: value for 'cg.inverse.simulation.tasks' from /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/xml/csg_defaults.xml: auto Calculating rdfs with csg_stat using 16 tasks Running critical command 'csg_stat --nt 16 --options /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml --top topol.xml --trj traj.xtc --begin 10 --first-frame 0 --ext dist.new' begin to calculate distribution functions # of bonded interactions: 0 # of non-bonded interactions: 3 Reading frame, timestep 0 WARNING: topology created from .dump file, masses, charges, types, residue names are wrong! I have 3000 beads in 1000 molecules an error occurred: Error 'xtc' file format of file 'traj.xtc' cannot be read or written Callstack: /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse/inverse.sh - linenumber 266 do_external - linenumber 182 in /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse/functions_common.sh /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse/update_ibi.sh - linenumber 31 for_all - linenumber 22 (see 'csg_call --cat function for_all') do_external - linenumber 19 (see 'csg_call --cat function do_external') /usr/local/packages/libs/votca/v2022/gcc-10.1-cmake-4.1.4/share/votca/scripts/inverse/calc_rdf_generic.sh - linenumber 123 critical - linenumber 4 (see 'csg_call --cat function critical') die - linenumber 2 (see 'csg_call --cat function die') ############################################################################################################################################################################################################### # # # ERROR: # # critical: 'csg_stat --nt 16 --options /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/settings.xml --top topol.xml --trj traj.xtc --begin 10 --first-frame 0 --ext dist.new' failed # # For details see the logfile /shared/biosoftcomp1/Shared/Research_data/Biswa/test_VOTCA/ibi_propane/inverse.log # # # ############################################################################################################################################################################################################### die: (called from 30315) CSG_MASTER_PID is 25083 die: pids to kill: 25083 30186 30296 30315
<cg>
<!-- example for a non-bonded interaction entry -->
<non-bonded>
<!-- name of the interaction -->
<name>A-A</name>
<!-- types involved in this interaction -->
<type1>1</type1>
<type2>1</type2>
<!-- dimension + grid spacing of tables for calculations -->
<min>0.31</min>
<max>1.36</max>
<step>0.01</step>
<inverse>
<!-- target distribution (rdf), just give gromas rdf.xvg -->
<target>A-A.dist.tgt</target>
<!-- update cycles -->
<do_potential>1 0 0</do_potential>
<!-- additional post processing of dU before added to potential -->
<post_update></post_update>
<!-- additional post processing of U after dU added to potential -->
<post_add></post_add>
<lammps>
<!-- name of the table for lammps run -->
<table>A_A.pot</table>
<table_begin>0.20</table_begin>
<table_bins>0.002</table_bins>
</lammps>
</inverse>
</non-bonded>
<non-bonded>
<!-- name of the interaction -->
<name>B-B</name>
<!-- types involved in this interaction -->
<type1>2</type1>
<type2>2</type2>
<!-- dimension + grid spacing of tables for calculations -->
<min>0.31</min>
<max>1.38</max>
<step>0.01</step>
<inverse>
<!-- target distribution (rdf), just give gromas rdf.xvg -->
<target>B-B.dist.tgt</target>
<!-- update cycles -->
<do_potential>0 1 0</do_potential>
<!-- additional post processing of dU before added to potential -->
<post_update></post_update>
<!-- additional post processing of U after dU added to potential -->
<post_add></post_add>
<lammps>
<!-- name of the table for lammps run -->
<table>B_B.pot</table>
<table_begin>0.20</table_begin>
<table_bins>0.002</table_bins>
</lammps>
</inverse>
</non-bonded>
<non-bonded>
<!-- name of the interaction -->
<name>A-B</name>
<!-- types involved in this interaction -->
<type1>1</type1>
<type2>2</type2>
<!-- dimension + grid spacing of tables for calculations -->
<min>0.31</min>
<max>1.36</max>
<step>0.01</step>
<inverse>
<!-- target distribution (rdf), just give gromas rdf.xvg -->
<target>A-B.dist.tgt</target>
<!-- update cycles -->
<do_potential>0 0 1</do_potential>
<!-- additional post processing of dU before added to potential -->
<post_update></post_update>
<!-- additional post processing of U after dU added to potential -->
<post_add></post_add>
<lammps>
<!-- name of the table for lammps run -->
<table>A_B.pot</table>
<table_begin>0.20</table_begin>
<table_bins>0.002</table_bins>
</lammps>
</inverse>
</non-bonded>
<!-- general options for inverse script -->
<inverse>
<!-- 300*0.00831451 gromacs units -->
<kBT>1.6629</kBT>
<!-- use lammps as simulation program -->
<program>lammps</program>
<!-- lammps specific options -->
<lammps>
<!-- Command to run lammps -->
<command>mpirun -np 4 lmp</command>
<!-- lammps script to run !-->
<script>in.run.txt</script>
<!-- topology to be used by csg_stat !-->
<topol>topol.xml</topol>
<!-- traj file created by lammps !-->
<!--
<traj>traj.dump</traj>
-->
<traj>traj.xtc</traj>
<!-- trash so many frames at the beginning -->
<equi_time>10</equi_time>
<!--
<first_frame>200</first_frame>
-->
</lammps>
<initial_configuration>maindir</initial_configuration>
<!-- these files are copied for each new run -->
<filelist>in.run.txt system.data table_b1.pot table_a1.pot topol.xml system.dump</filelist>
<!-- do so many iterations -->
<iterations_max>300</iterations_max>
<!-- ibi: inverse biltzmann imc: inverse monte carlo -->
<method>ibi</method>
<!-- directory for user scripts -->
<scriptpath>$PWD</scriptpath>
<!-- write log to this file -->
<log_file>inverse.log</log_file>
<!-- write restart step to this file -->
<restart_file>restart_points.log</restart_file>
<!-- imc specific stuff -->
</inverse>
</cg>
