Job Restart

For several applications it is convenient to restart a deMon2k job. This is done with the RESTART option of the keywords GUESS, HESSIAN, FREQUENCY and TRAJECTORY (see 4.5.5, 4.6.5, 4.8.1 and 4.7.2, respectively). During all runs deMon2k generates a memory file deMon.mem and a new input file The memory file contains the electronic structure information of the current job in the form of the molecular orbital coefficients as well as the corresponding occupation numbers and eigenvalues. Optionally, it may also contain the Hessian matrix. The file is in binary format and, thus, not human-readable. On the other hand, the new input file is an ASCII file that contains an updated copy of the original input file deMon.inp. To perform a job restart, these two files must be copied. The memory file deMon.mem must be copied to the restart file deMon.rst and the new input file to the input file deMon.inp. The input file may be modified. For the restart of a Born-Oppenheimer molecular dynamics simulation, the deMon2k trajectory file deMon.trj must also be available.