We are running phenix (743) on a RHEL5 dual quad, multithread, making a composite omit map pf a very large structure (750 AA) and the system keeps getting locked up. Have anyone else seen this type of problem? Does multiprocessing work well on RHEL or just FC versions? We needed to install the FC8 version (/phenix-1.7.1-743/build/intel-linux-2.6-x86_64) to get it to work. So maybe we are using the wrong version? Shoiuld I recompile it for our system? Why is the gui always open when we are running long jobs (many days)? We need to put this stuff in the background and log out so someone else can run. Should scripts be used instead of the gui? Great program but too unstable. kas -- Kenneth A. Satyshur, M.S.,Ph.D. Associate Scientist University of Wisconsin Madison, Wisconsin 53706 608-215-5207
On Thu, Aug 25, 2011 at 8:18 AM, Kenneth A. Satyshur
We are running phenix (743) on a RHEL5 dual quad, multithread, making a composite omit map pf a very large structure (750 AA) and the system keeps getting locked up. Have anyone else seen this type of problem? Does multiprocessing work well on RHEL or just FC versions? We needed to install the FC8 version (/phenix-1.7.1-743/build/intel-linux-2.6-x86_64) to get it to work. So maybe we are using the wrong version? Shoiuld I recompile it for our system?
As far as I know we haven't heard of compatibility problems between RedHat/Fedora versions; the Fedora 3 build is usually very portable. I'm actually surprised that the FC8 build works, because I'm pretty sure it uses newer versions of many things than RHEL5. But you should use whatever works, of course. Compiling from source is theoretically the safest option, but there are a few systems on which wxPython mysteriously fails to build, including CentOS 5. I don't know whether RHEL 5 will have the same problem.
Why is the gui always open when we are running long jobs (many days)? We need to put this stuff in the background and log out so someone else can run.
https://www.phenix-online.org/version_docs/1.7.1-743/phenix_gui.htm#anch6 -Nat
Hi everyone, I am trying the phenix.cut_out_density. It fails with the error message below. How can I specify "the bigger version"? or what else could I try? Actually, I have a set of scripts using ccp4 programs (from http://www.phaser.cimr.cam.ac.uk/index.php/Using_Electron_Density_as_a_Model) which can do the same thing, but I thought it would be nice to use something simpler. Too bad it fails. Thanks, Anastasia Reading model density histograms from /apps/phenix/phenix-1.7.1-743/solve_resolve/ext_ref_files/segments/rho.list Read total of 6 sets of density functions Sorry, need to increase n_asym_unit_max. Try a bigger version *************************************************** Sorry, this version does not seem big enough... (Current value of isizeit is 48) You might try increasing "isizeit" by using a bigger version (giant/huge) You might try cutting back the resolution You might try "unlimit" allow full use of memory *************************************************** resolve exit_info: source_file: /net/longnose/scratch2/phenix/phenix-1.7.1-743/solve_resolve/resolve/need_coarse_grid.cpp source_line: 59 status: 13 Trying size of ... 96 ... Possibly cresolve size 96 was too big for this machine Resolve failed Error messages: Could not run resolve with size 96 COMMANDS USED: pdb_in_memory no_build mask_cycles 1 minor_cycles 0 no_build cutout fine_grid no_sort resolution 1000 12.0 cell1 15.0 15.0 15.0 90 90 90 cutout_center 130.2186526 85.5323180106 9.50263752826 padding 5.0 cutout_mask 1 cutout_sphere 10.0 rad_mask 5.0 ************************************************ Resolve error message: Could not run resolve with size 96 ************************************************
Hi Anastasia, Hmmm...I'm sorry for the trouble! It looks to me as though something failed and that the error message about memory is not the actual problem, as your cell is not big and your resolution is very low. Could you possibly send me ([email protected], not the list) the exact input files and the cut_out_density.eff parameters file that was generated by this run (or your input script file if you used a script)? I will be happy to figure out what happened if you can do that. All the best, Tom T On Aug 25, 2011, at 11:27 AM, Anastasia A Aksyuk wrote:
Hi everyone, I am trying the phenix.cut_out_density. It fails with the error message below. How can I specify "the bigger version"? or what else could I try?
Actually, I have a set of scripts using ccp4 programs (from http://www.phaser.cimr.cam.ac.uk/index.php/Using_Electron_Density_as_a_Model) which can do the same thing, but I thought it would be nice to use something simpler. Too bad it fails.
Thanks, Anastasia
Reading model density histograms from /apps/phenix/phenix-1.7.1-743/solve_resolve/ext_ref_files/segments/rho.list Read total of 6 sets of density functions Sorry, need to increase n_asym_unit_max. Try a bigger version
*************************************************** Sorry, this version does not seem big enough... (Current value of isizeit is 48) You might try increasing "isizeit" by using a bigger version (giant/huge) You might try cutting back the resolution You might try "unlimit" allow full use of memory ***************************************************
resolve exit_info: source_file: /net/longnose/scratch2/phenix/phenix-1.7.1-743/solve_resolve/resolve/need_coarse_grid.cpp source_line: 59 status: 13 Trying size of ... 96 ... Possibly cresolve size 96 was too big for this machine
Resolve failed
Error messages:
Could not run resolve with size 96
COMMANDS USED: pdb_in_memory no_build mask_cycles 1 minor_cycles 0 no_build cutout fine_grid no_sort resolution 1000 12.0 cell1 15.0 15.0 15.0 90 90 90 cutout_center 130.2186526 85.5323180106 9.50263752826 padding 5.0 cutout_mask 1 cutout_sphere 10.0 rad_mask 5.0
************************************************ Resolve error message:
Could not run resolve with size 96
************************************************
_______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb
Thomas C. Terwilliger Mail Stop M888 Los Alamos National Laboratory Los Alamos, NM 87545 Tel: 505-667-0072 email: [email protected] Fax: 505-665-3024 SOLVE web site: http://solve.lanl.gov PHENIX web site: http:www.phenix-online.org ISFI Integrated Center for Structure and Function Innovation web site: http://techcenter.mbi.ucla.edu TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB CBSS Center for Bio-Security Science web site: http://www.lanl.gov/cbss
Hi Kas, I'm sorry for the trouble! I don't know the answer to the instability problem...but I can help on the job itself. For a big job like this, scripts can be helpful. You can also run from the GUI and choose to run "detached" (You may have to specify "edit parameters and run/ run detached to get this option). Also if you are getting partly done with your composite omit map, you can do it in pieces (specifying which omit region to run in each job) and put them all together at the end like this: Combine composite OMIT files from a set of parallel runs on different computers If you run a composite OMIT job but it fails at the last step of combining files, or if you run all the individual omit boxes on different machines, you can still combine them all into one single composite omit map. You can do this by copying all the individual mtz files with map coefficients for omit regions to a single directory. Here is a script you can edit and use to combine omit maps representing different omit regions into one. NOTE: you need to ensure that the OMIT regions are defined the same in the runs where you got your overall_best_denmod_map_coeffs.mtz_OMIT_REGION_1 etc files and this run. You ensure that with the n_xyz command that sets the grid. You can copy this from one of your resolve log files created when you ran your omit (i.e., AutoBuild_run_1_/TEMP0/AutoBuild_run_1_/TEMP0/resolve.log will have a line like "nu nv nw: 32 32 32 " and you copy those numbers). ------------------------------------ #!/bin/csh -f # COMBINE OMIT SCRIPT phenix.resolve << EOD hklin exptl_fobs_phases_freeR_flags.mtz labin FP=FP SIGFP=SIGFP n_xyz 32 32 32 # YOU MUST SET THIS BASED ON THE nu nv nw in a resolve log file. solvent_content 0.85 no_build ha_file NONE combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_1 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_2 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_3 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_4 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_5 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_6 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_7 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_8 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_9 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_10 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_11 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_12 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_13 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_14 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_15 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_16 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_17 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_18 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_19 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_20 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_21 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_22 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_23 combine_map overall_best_denmod_map_coeffs.mtz_OMIT_REGION_24 omit EOD # END OF COMBINE OMIT SCRIPT All the best, Tom T On Aug 25, 2011, at 9:18 AM, Kenneth A. Satyshur wrote:
We are running phenix (743) on a RHEL5 dual quad, multithread, making a composite omit map pf a very large structure (750 AA) and the system keeps getting locked up. Have anyone else seen this type of problem? Does multiprocessing work well on RHEL or just FC versions? We needed to install the FC8 version (/phenix-1.7.1-743/build/intel-linux-2.6-x86_64) to get it to work. So maybe we are using the wrong version? Shoiuld I recompile it for our system? Why is the gui always open when we are running long jobs (many days)? We need to put this stuff in the background and log out so someone else can run. Should scripts be used instead of the gui?
Great program but too unstable.
kas
-- Kenneth A. Satyshur, M.S.,Ph.D. Associate Scientist University of Wisconsin Madison, Wisconsin 53706 608-215-5207
_______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb
Thomas C. Terwilliger Mail Stop M888 Los Alamos National Laboratory Los Alamos, NM 87545 Tel: 505-667-0072 email: [email protected] Fax: 505-665-3024 SOLVE web site: http://solve.lanl.gov PHENIX web site: http:www.phenix-online.org ISFI Integrated Center for Structure and Function Innovation web site: http://techcenter.mbi.ucla.edu TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB CBSS Center for Bio-Security Science web site: http://www.lanl.gov/cbss
participants (4)
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Anastasia A Aksyuk
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Kenneth A. Satyshur
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Nathaniel Echols
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Tom Terwilliger