GPUGRID WU checker
A tool to check gpugrid input files. It sends a reduced copy of the WU on your local machine (only 10 timesteps - you need acemd properly working), and prints various diagnostics including projected run time, dcd size, perform various checks, etc.
Usage
The command line is the same as boinc_submit; irrelevant parameters are ignored. E.g.:
gpugrid_check.tcl -url http://www.ps3grid.net:8484/rboinc_cgi -app acemd -pri 250 -num 100 -group KKAL2 -coor input.coor -conf input -pdb structure.pdb -psf /dev/null -vel input.vel -par parameters
List of checks currently performed
- Naming of input files
Ensure dcdname properly defined
- DCD and restart frequency must be multiple
- Run length must be multiple of dcd frequency
- Restart frequency in sane range (not checked if actually on)
- DCD frequency in sane range
- Correct termination
- Generation of correctly-named outputs
- Final DCD size (not checked, but printed)
- Final run length (wrt your GPU; not checked, but printed)
No checking is currently done on metadynamics stuff (not supported)
Example output for a correct WU
gpugrid_check.tcl -name A300r4f1046_s0r104 -group AB2 -url http://www.ps3grid.net:8484/rboinc_cgi -num 2 -pdb_file structure.pdb -par_file parameters -psf structure.psf -conf input -app acemdlong -pri 500 -coor work/A300r4f1046.coor -vel work/A300r4f1046.vel
input.vel -> input.vel input.coor -> input.coor parameters -> parameters structure.psf -> structure.psf input -> input.acemd.general structure.pdb -> structure.pdb ---------------------------------------- Running 10 test steps in /tmp/gpugrid_check.toni Done, report follows Frequencies energy/restart/dcd: 1000 5000 25000 timesteps Run length: 1250000 timesteps (=5.0 ns at 4fs/timestep) Time per step: 24.292 ms Size of one DCD frame (approx): 636014 bytes Projected number of DCD frames: 50 ---------------------------------------- Projected DCD size: 30 MB Projected run time: 8.4 hours
WU with a detected problem
gpugrid_check.tcl -url http://www.ps3grid.net:8484/rboinc_cgi -app acemd -pri 250 -num 100 -group KKAL2 -coor input.coor -conf input -pdb structure.pdb -psf /dev/null -vel input.vel -par parameters
input.vel -> input.vel input.coor -> input.coor parameters -> parameters structure.psf -> /dev/null input -> input structure.pdb -> structure.pdb ---------------------------------------- Running 10 test steps in /tmp/gpugrid_check.toni Done, report follows !!!! ERROR dcdfreq (25000) not multiple of restartfreq (15000)