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Hi<br>I have included the output from two make_edi submissions, the first one gave<br>a segmentation fault and the second did not. The only difference between the two is the input .trr file. <br> :-) make_edi (-:<br><br>Option Filename Type Description<br>------------------------------------------------------------<br> -f evec11-129.trr Input Full precision trajectory: trr trj cpt<br>-eig eigenval.xvg Input, Opt. xvgr/xmgr file<br> -s fframe4-1250ps.gro Input Structure+mass(db): tpr tpb tpa gro g96<br> pdb<br> -n index.ndx Input, Opt. Index file<br>-tar target.gro Input, Opt. Structure file: gro g96 pdb tpr tpb tpa<br>-ori origin.gro Input, Opt. Structure file: gro g96 pdb tpr tpb tpa<br> -o edsamp.edi Output ED sampling input<br><br>Option Type Value Description<br>------------------------------------------------------<br>-[no]h bool no Print help info and quit<br>-nice int 0 Set the nicelevel<br>-[no]xvgr bool yes Add specific codes (legends etc.) in the output<br> xvg files for the xmgrace program<br>-mon string Indices of eigenvectors for projections of x<br> (e.g. 1,2-5,9) or 1-100:10 means 1 11 21 31 ... 91<br>-linfix string 4,5,7,8 Indices of eigenvectors for fixed increment<br> linear sampling<br>-linacc string Indices of eigenvectors for acceptance linear<br> sampling<br>-flood string Indices of eigenvectors for flooding<br>-radfix string Indices of eigenvectors for fixed increment<br> radius expansion<br>-radacc string Indices of eigenvectors for acceptance radius<br> expansion<br>-radcon string Indices of eigenvectors for acceptance radius<br> contraction<br>-outfrq int 5000 Freqency (in steps) of writing output in .edo file<br>-slope real 0 Minimal slope in acceptance radius expansion<br>-maxedsteps int 0 Max nr of steps per cycle<br>-deltaF0 real 150 Target destabilization energy - used for flooding<br>-deltaF real 0 Start deltaF with this parameter - default 0,<br> i.e. nonzero values only needed for restart<br>-tau real 0.1 Coupling constant for adaption of flooding<br> strength according to deltaF0, 0 = infinity i.e.<br> constant flooding strength<br>-eqsteps int 0 Number of steps to run without any perturbations <br>-Eflnull real 0 This is the starting value of the flooding<br> strength. The flooding strength is updated<br> according to the adaptive flooding scheme. To use<br> a constant flooding strength use -tau 0. <br>-T real 300 T is temperature, the value is needed if you want<br> to do flooding <br>-alpha real 1 Scale width of gaussian flooding potential with<br> alpha^2 <br>-linstep string .0001 .0001 .0001 .0001 Stepsizes (nm/step) for fixed<br> increment linear sampling (put in quotes! "1.0<br> 2.3 5.1 -3.1")<br>-accdir string Directions for acceptance linear sampling - only<br> sign counts! (put in quotes! "-1 +1 -1.1")<br>-radstep real 0 Stepsize (nm/step) for fixed increment radius<br> expansion<br>-[no]restrain bool no Use the flooding potential with inverted sign -><br> effects as quasiharmonic restraining potential<br>-[no]hessian bool no The eigenvectors and eigenvalues are from a<br> Hessian matrix<br>-[no]harmonic bool no The eigenvalues are interpreted as spring constant<br><br>list -linfix consist of the indices:4 5 7 8 <br>list -linacc consist of the indices:<br>list -flood consist of the indices:<br>list -radfix consist of the indices:<br>list -radacc consist of the indices:<br>list -radcon consist of the indices:<br>list -mon consist of the indices:<br>trn version: GMX_trn_file (single precision)<br>Eigenvectors in evec11-129.trr were determined without fitting<br>Read non mass weighted average/minimum structure with 4128 atoms from evec11-129.trr<br>Read 12384 eigenvectors (for 4128 atoms)<br><br><br>Select an index group of 4128 elements that corresponds to the eigenvectors<br>Opening library file /usr/local/gromacs/share/gromacs/top/aminoacids.dat<br>Group 0 ( System) has 4128 elements<br>Group 1 ( Protein) has 4128 elements<br>Group 2 ( Protein-H) has 4128 elements<br>Group 3 ( C-alpha) has 4128 elements<br>Group 4 ( Backbone) has 4128 elements<br>Group 5 ( MainChain) has 4128 elements<br>Group 6 (MainChain+Cb) has 4128 elements<br>Group 7 ( MainChain+H) has 4128 elements<br>Group 8 ( SideChain) has 0 elements<br>Group 9 ( SideChain-H) has 0 elements<br>Select a group: 3<br>Selected 3: 'C-alpha'<br><br><br>Back Off! I just backed up edsamp.edi to ./#edsamp.edi.12#<br>Segmentation fault<br><br><br><br><br><br> :-) make_edi (-:<br><br>Option Filename Type Description<br>------------------------------------------------------------<br> -f ev15-25.trr Input Full precision trajectory: trr trj cpt<br>-eig eigenval.xvg Input, Opt. xvgr/xmgr file<br> -s fframe4-1250ps.gro Input Structure+mass(db): tpr tpb tpa gro g96<br> pdb<br> -n index.ndx Input, Opt. Index file<br>-tar target.gro Input, Opt. Structure file: gro g96 pdb tpr tpb tpa<br>-ori origin.gro Input, Opt. Structure file: gro g96 pdb tpr tpb tpa<br> -o edsamp.edi Output ED sampling input<br><br>Option Type Value Description<br>------------------------------------------------------<br>-[no]h bool no Print help info and quit<br>-nice int 0 Set the nicelevel<br>-[no]xvgr bool yes Add specific codes (legends etc.) in the output<br> xvg files for the xmgrace program<br>-mon string Indices of eigenvectors for projections of x<br> (e.g. 1,2-5,9) or 1-100:10 means 1 11 21 31 ... 91<br>-linfix string 4,5,7,8 Indices of eigenvectors for fixed increment<br> linear sampling<br>-linacc string Indices of eigenvectors for acceptance linear<br> sampling<br>-flood string Indices of eigenvectors for flooding<br>-radfix string Indices of eigenvectors for fixed increment<br> radius expansion<br>-radacc string Indices of eigenvectors for acceptance radius<br> expansion<br>-radcon string Indices of eigenvectors for acceptance radius<br> contraction<br>-outfrq int 5000 Freqency (in steps) of writing output in .edo file<br>-slope real 0 Minimal slope in acceptance radius expansion<br>-maxedsteps int 0 Max nr of steps per cycle<br>-deltaF0 real 150 Target destabilization energy - used for flooding<br>-deltaF real 0 Start deltaF with this parameter - default 0,<br> i.e. nonzero values only needed for restart<br>-tau real 0.1 Coupling constant for adaption of flooding<br> strength according to deltaF0, 0 = infinity i.e.<br> constant flooding strength<br>-eqsteps int 0 Number of steps to run without any perturbations <br>-Eflnull real 0 This is the starting value of the flooding<br> strength. The flooding strength is updated<br> according to the adaptive flooding scheme. To use<br> a constant flooding strength use -tau 0. <br>-T real 300 T is temperature, the value is needed if you want<br> to do flooding <br>-alpha real 1 Scale width of gaussian flooding potential with<br> alpha^2 <br>-linstep string .0001 .0001 .0001 .0001 Stepsizes (nm/step) for fixed<br> increment linear sampling (put in quotes! "1.0<br> 2.3 5.1 -3.1")<br>-accdir string Directions for acceptance linear sampling - only<br> sign counts! (put in quotes! "-1 +1 -1.1")<br>-radstep real 0 Stepsize (nm/step) for fixed increment radius<br> expansion<br>-[no]restrain bool no Use the flooding potential with inverted sign -><br> effects as quasiharmonic restraining potential<br>-[no]hessian bool no The eigenvectors and eigenvalues are from a<br> Hessian matrix<br>-[no]harmonic bool no The eigenvalues are interpreted as spring constant<br><br>list -linfix consist of the indices:4 5 7 8 <br>list -linacc consist of the indices:<br>list -flood consist of the indices:<br>list -radfix consist of the indices:<br>list -radacc consist of the indices:<br>list -radcon consist of the indices:<br>list -mon consist of the indices:<br>trn version: GMX_trn_file (single precision)<br>Read non mass weighted reference structure with 4128 atoms from ev15-25.trr<br>Read non mass weighted average/minimum structure with 4128 atoms from ev15-25.trr<br>Read 11600 eigenvectors (for 4128 atoms)<br><br><br>Select an index group of 4128 elements that corresponds to the eigenvectors<br>Opening library file /usr/local/gromacs/share/gromacs/top/aminoacids.dat<br>Group 0 ( System) has 4128 elements<br>Group 1 ( Protein) has 4128 elements<br>Group 2 ( Protein-H) has 4128 elements<br>Group 3 ( C-alpha) has 4128 elements<br>Group 4 ( Backbone) has 4128 elements<br>Group 5 ( MainChain) has 4128 elements<br>Group 6 (MainChain+Cb) has 4128 elements<br>Group 7 ( MainChain+H) has 4128 elements<br>Group 8 ( SideChain) has 0 elements<br>Group 9 ( SideChain-H) has 0 elements<br>Select a group: 3<br>Selected 3: 'C-alpha'<br><br><br>Back Off! I just backed up edsamp.edi to ./#edsamp.edi.11#<br><br>gcq#178: "Ramones For Ever" (P.J. Van Maaren)<br><br>Thanks<br>Vijaya<br><hr id="stopSpelling">From: vijaya65@hotmail.com<br>To: gmx-users@gromacs.org<br>Date: Thu, 22 Apr 2010 16:56:32 +0000<br>Subject: [gmx-users] make_edi<br><br>
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Hi<br>When I run make_edi with a small eigenvec.trr file it works, but gives me a segmentation fault when I input large .trr files generated using g_covar. These large eigenvector<br>files work well with g_anaeig and I have used them to generate projections as well as filtered trajectories.<br>The command line with options for make_edi is given below: <br><br>make_edi -linfix "4,5,7,8" -outfrq 500 -f eigvec.trr -s fframe.gro -o edsamp.edi -linstep ".0001 .0001 .0001 .0001"<br><br><br>One option would be to read the large eigenvec.trr file and write out only the eigenvectors<br>I need to a new file. Is there some way I can do that? Else, is there some way to modify<br>make_edi so I don't get a segmentation fault.<br><br>Thanks<br>Vijaya<br>                                            <br><hr>The New Busy think 9 to 5 is a cute idea. Combine multiple calendars with Hotmail. <a href="http://www.windowslive.com/campaign/thenewbusy?tile=multicalendar&ocid=PID28326::T:WLMTAGL:ON:WL:en-US:WM_HMP:042010_5">Get busy.</a>                                            <br /><hr />The New Busy is not the too busy. Combine all your e-mail accounts with Hotmail. <a href='http://www.windowslive.com/campaign/thenewbusy?tile=multiaccount&ocid=PID28326::T:WLMTAGL:ON:WL:en-US:WM_HMP:042010_4' target='_new'>Get busy.</a></body>
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