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#SORRY HALSEY BMP PATCH#

an atom coord, current temperature) so those quantities can be used in the input script or be output to the screen or log file

equal variables can be set to internal LAMMPS values (e.g.

index, loop, and universe variables can be incremented via the next command to perform looping.

new styles of variables - index, loop, equal, world, universe.

new label command for marking a location in the input script that can be looped over.

new fix print command for output every N steps during a run.

new print command for one-time output to the screen and log file.

The latter did not affect atom dynamics but wasĪn error in summing forces for possible output via the dump command.Īdded and enhanced several commands that enable more input script The former affected moving atoms via the ramp style Technology) found and fixed two one-line bugs in displace_atoms.cppĪnd respa.cpp.

Thermodynamic energy output when these potentials are used as part ofĪ hybrid simulation or per-atom energy was printed. Not affect normal pairwise computations or dynamics they would affect Lj/cut/coul/debye, and buck/coul/cut pairwise potentials. Technology) found some other one-line bugs in the energy computationĭone by the single() routines of the lj/cut/coul/long, Jihoon Kang (KAIST, Korea Advanced Institute of Science and Thanks to Craig Maloney (UCSB) for stumbling into this bug.

#SORRY HALSEY BMP PATCH#

This patch insures those per-atom calculations get done correctly even from a restartįile) on a timestep that is not a multiple of the dump frequency. Most likely problem is when restarting LAMMPS (e.g. Per-atom energy, stress, or centro-symmetry on certain timesteps. Thermo and energy keywords of the fix_modifyįixed a bug with the dump custom command invoking To compute the wall's energy contribution for thermodyanmic output, asĭiscussed in the patch. atoms whose x-coord is > 0.0 and whose per-atom energy < 2.5Īdded an option to the fix wall/lj93 command added a thresh option to the dump_modify command to restrict dumps to atoms which meet one or more threshhold conditions ( custom style only) e.g.added a region option to the dump_modify command to restrict dumps to atoms within a geometric region ( custom style only).removed the dump_modify header self option the item and xyz options remain.removed the dump velocity style option velocities can be written via the dump custom style.added a binary2txt tool to convert binary dump files back to ASCII text files.a file named "mydump.%.*.bin" will create one binary file per processor per snapshot dump file name options can be used in combination, e.g.dump files with a '%' character are written as one file per processor with the proc-ID substitued for '%'.

dump files with a '*' character are written as one file per snapshot with the timestep substitued for '*'.dump files with a ".gz" suffix are written in compressed format.dump files with a ".bin" suffix are written in binary format.the default dump format is one text file for all snapshots and all processors.