Hi Christoph, Sure, here it is:
update_ibi_pot.pl: OK update_ibi_single.sh: OK update_ibm.sh: OK update_imc.sh: OK csg_table: OK imcdata_from_blocks.octave: OK linsolve.m: OK linsolve.octave: OK CsgFunctions.pm: OK ------------------------ Prepare (dir step_000) ------------------------ Running critical command '/usr/local/share/votca/scripts/inverse/ prepare_generic.sh --help' Running subscript 'prepare_generic.sh '(from tags prepare ibi) For all non-bonded for_all: run 'do_external prepare_single ibi' Running critical command '/usr/local/share/votca/scripts/inverse/ prepare_generic_single.sh --help' Running subscript 'prepare_generic_single.sh '(from tags prepare_single ibi) Using initial guess from dist A-A.dist.tgt for A-A Running critical command 'csg_resample --in /home/sacha/Documents/ votca-tutorials-1.1/propane/ibm/A-A.dist.tgt --out A-A.dist.tgt --grid 0:0.01:1.36 --comment Created on Fri May 27 01:20:35 WEST 2011 by sacha@ubuntu called from prepare_generic_single.sh, version 1.1.2 settings file: /home/sacha/Documents/votca-tutorials-1.1/propane/ibm/ settings.xml working directory: /home/sacha/Documents/votca-tutorials-1.1/propane/ ibm/step_000' Running critical command '/usr/local/share/votca/scripts/inverse/ RDF_to_POT.pl --help' Running subscript 'RDF_to_POT.pl A-A.dist.tgt A-A.pot.new'(from tags rdf pot) for_all: run 'do_external prepare_single ibi' Running critical command '/usr/local/share/votca/scripts/inverse/ prepare_generic_single.sh --help' Running subscript 'prepare_generic_single.sh '(from tags prepare_single ibi) Using initial guess from dist B-B.dist.tgt for B-B Running critical command 'csg_resample --in /home/sacha/Documents/ votca-tutorials-1.1/propane/ibm/B-B.dist.tgt --out B-B.dist.tgt --grid 0:0.01:1.38 --comment Created on Fri May 27 01:20:35 WEST 2011 by sacha@ubuntu called from prepare_generic_single.sh, version 1.1.2 settings file: /home/sacha/Documents/votca-tutorials-1.1/propane/ibm/ settings.xml working directory: /home/sacha/Documents/votca-tutorials-1.1/propane/ ibm/step_000' Running critical command '/usr/local/share/votca/scripts/inverse/ RDF_to_POT.pl --help' Running subscript 'RDF_to_POT.pl B-B.dist.tgt B-B.pot.new'(from tags rdf pot) for_all: run 'do_external prepare_single ibi' Running critical command '/usr/local/share/votca/scripts/inverse/ prepare_generic_single.sh --help' Running subscript 'prepare_generic_single.sh '(from tags prepare_single ibi) Using initial guess from dist A-B.dist.tgt for A-B Running critical command 'csg_resample --in /home/sacha/Documents/ votca-tutorials-1.1/propane/ibm/A-B.dist.tgt --out A-B.dist.tgt --grid 0:0.01:1.36 --comment Created on Fri May 27 01:20:35 WEST 2011 by sacha@ubuntu called from prepare_generic_single.sh, version 1.1.2 settings file: /home/sacha/Documents/votca-tutorials-1.1/propane/ibm/ settings.xml working directory: /home/sacha/Documents/votca-tutorials-1.1/propane/ ibm/step_000' Running critical command '/usr/local/share/votca/scripts/inverse/ RDF_to_POT.pl --help' Running subscript 'RDF_to_POT.pl A-B.dist.tgt A-B.pot.new'(from tags rdf pot) Running critical command '/usr/local/share/votca/scripts/inverse/ prepare_generic_gromacs.sh --help' Running subscript 'prepare_generic_gromacs.sh '(from tags prepare_generic gromacs) cp_from_main_dir: 'conf.gro' Running critical command 'cp_from_to --from /home/sacha/Documents/ votca-tutorials-1.1/propane/ibm conf.gro' Running critical command 'mv conf.gro confout.gro' step 0 done ------------------------------- Doing iteration 1 (dir step_001) ------------------------------- Step 1 started at Fri May 27 01:20:35 WEST 2011 cp_from_main_dir: 'grompp.mdp topol.top table.xvg table_a1.xvg table_b1.xvg index.ndx' Running critical command 'cp_from_to --from /home/sacha/Documents/ votca-tutorials-1.1/propane/ibm grompp.mdp topol.top table.xvg table_a1.xvg table_b1.xvg index.ndx' Running critical command '/usr/local/share/votca/scripts/inverse/ initialize_step_generic.sh --help' Running subscript 'initialize_step_generic.sh '(from tags initstep ibi) For all non-bonded for_all: run 'cp_from_last_step $(csg_get_interaction_property name).pot.new' cp_from_last_step: 'A-A.pot.new' Running critical command 'cp_from_to --from /home/sacha/Documents/ votca-tutorials-1.1/propane/ibm/step_000 A-A.pot.new' for_all: run 'cp_from_last_step $(csg_get_interaction_property name).pot.new' cp_from_last_step: 'B-B.pot.new' Running critical command 'cp_from_to --from /home/sacha/Documents/ votca-tutorials-1.1/propane/ibm/step_000 B-B.pot.new' for_all: run 'cp_from_last_step $(csg_get_interaction_property name).pot.new' cp_from_last_step: 'A-B.pot.new' Running critical command 'cp_from_to --from /home/sacha/Documents/ votca-tutorials-1.1/propane/ibm/step_000 A-B.pot.new' For all non-bonded for_all: run 'mv $(csg_get_interaction_property name).pot.new $ (csg_get_interaction_property name).pot.cur' for_all: run 'mv $(csg_get_interaction_property name).pot.new $ (csg_get_interaction_property name).pot.cur' for_all: run 'mv $(csg_get_interaction_property name).pot.new $ (csg_get_interaction_property name).pot.cur' Running critical command '/usr/local/share/votca/scripts/inverse/ initialize_step_generic_gromacs.sh --help' Running subscript 'initialize_step_generic_gromacs.sh '(from tags initstep_generic gromacs) cp_from_last_step: 'confout.gro' Running critical command 'cp_from_to --from /home/sacha/Documents/ votca-tutorials-1.1/propane/ibm/step_000 confout.gro' Running critical command 'mv confout.gro conf.gro' For all non-bonded for_all: run 'do_external convert_potential gromacs' Running critical command '/usr/local/share/votca/scripts/inverse/ potential_to_gromacs.sh --help' Running subscript 'potential_to_gromacs.sh '(from tags convert_potential gromacs) Convert A-A.pot.cur to table_A_A.xvg Running critical command 'csg_resample --in A-A.pot.cur --out smooth_A- A.pot.cur --grid 0:0.002:1.36 --comment Created on Fri May 27 01:20:35 WEST 2011 by sacha@ubuntu called from potential_to_gromacs.sh, version 1.1.2 settings file: /home/sacha/Documents/votca-tutorials-1.1/propane/ibm/ settings.xml working directory: /home/sacha/Documents/votca-tutorials-1.1/propane/ ibm/step_001' Running critical command '/usr/local/share/votca/scripts/inverse/ table_to_xvg.pl --help' Running subscript 'table_to_xvg.pl smooth_A-A.pot.cur table_A_A.xvg'(from tags convert_potential xvg) for_all: run 'do_external convert_potential gromacs' Running critical command '/usr/local/share/votca/scripts/inverse/ potential_to_gromacs.sh --help' Running subscript 'potential_to_gromacs.sh '(from tags convert_potential gromacs) Convert B-B.pot.cur to table_B_B.xvg Running critical command 'csg_resample --in B-B.pot.cur --out smooth_B- B.pot.cur --grid 0:0.002:1.38 --comment Created on Fri May 27 01:20:35 WEST 2011 by sacha@ubuntu called from potential_to_gromacs.sh, version 1.1.2 settings file: /home/sacha/Documents/votca-tutorials-1.1/propane/ibm/ settings.xml working directory: /home/sacha/Documents/votca-tutorials-1.1/propane/ ibm/step_001' Running critical command '/usr/local/share/votca/scripts/inverse/ table_to_xvg.pl --help' Running subscript 'table_to_xvg.pl smooth_B-B.pot.cur table_B_B.xvg'(from tags convert_potential xvg) for_all: run 'do_external convert_potential gromacs' Running critical command '/usr/local/share/votca/scripts/inverse/ potential_to_gromacs.sh --help' Running subscript 'potential_to_gromacs.sh '(from tags convert_potential gromacs) Convert A-B.pot.cur to table_A_B.xvg Running critical command 'csg_resample --in A-B.pot.cur --out smooth_A- B.pot.cur --grid 0:0.002:1.36 --comment Created on Fri May 27 01:20:35 WEST 2011 by sacha@ubuntu called from potential_to_gromacs.sh, version 1.1.2 settings file: /home/sacha/Documents/votca-tutorials-1.1/propane/ibm/ settings.xml working directory: /home/sacha/Documents/votca-tutorials-1.1/propane/ ibm/step_001' Running critical command '/usr/local/share/votca/scripts/inverse/ table_to_xvg.pl --help' Running subscript 'table_to_xvg.pl smooth_A-B.pot.cur table_A_B.xvg'(from tags convert_potential xvg) awk: line 1: syntax error at or near * ########################## # # # ERROR: # # check_temp: awk failed # # # ########################## For details see /home/sacha/Documents/votca-tutorials-1.1/propane/ibm/ inverse.log die: (called from 22529) CSG_MASTER_PID is 22177 die: pids to kill: 22177 22458 22529 Thanks so much for the quick reply. Siceraly, Sacha On May 27, 8:05 am, Christoph Junghans <[email protected]> wrote: > Hi Sacha, > > can you please post the last 100 lines of the logfile (inverse.log or so)? > > Cheers, > > Christoph > > Am 05/27/2011 02:50 AM, schrieb Sacha Mould: > > > > > Hello all, > > > i've tryed to run IBM and IMC examples given by the tutorial and i got > > an error concearning "awk": > > > ------------------------------- > > Doing iteration 1 (dir step_001) > > ------------------------------- > > Incomplete step 1 > > ########################## > > # # > > # ERROR: # > > # check_temp: awk failed # > > # # > > ########################## > > > I'm wondering if someone already had this issue and managed to solve > > it, i will be very grateful if someone can help me. > > > Best regards, > > > Sacha > > -- > Dr. Christoph Junghans > Votca Core Developer > > Web:http://www.votca.org -- You received this message because you are subscribed to the Google Groups "votca" group. 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