When a CMC/MD run is started, the input parameters are written out in the standard output (MDOUT). In addition, MC data are reported periodically as the trajectory progresses. Every time the MDINFO file is updated, the current MC data are reported, including the current MC residue, the accumulated number of counts per residue, and the accumulated Boltzmann probability data. Along with the MDINFO data, the CMC/MD statistics file (MCFIL) is updated every IMCFIL steps. Two kinds of data are written to this file. For non-adaptive calculations, each time the file is updated one line is added for each MC residue. This line specifies the current timestep, MC residue number, number of MC counts, current MC energy (EMCRES), and the difference between this energy and EMCRES for the first MC residue. These latter two are reported for debugging, analysis, or post-processing purposes. The format used is
(i8,i5,i10,2F14.4) NSTEP,I,IMCCNT(I),EMCRES(I),EMCRES(I) - EMCRES(1)
and one line is printed for each MC residue.
In an adaptive calculation, the biasing potentials are also printed to this file each time they are adapted. The following format is used:
("OFF:",I7,10F14.10) IMCTOT, EMCREO[I, I;1->n]
where IMCTOT is the total number of MC steps thus far and EMCREO() are the biasing offsets of each residue (or set if IMCCP = 2). The MCFIL output file can thus be searched for the OFF: string to produce a history of the adaptive offsets.
Finally, the MCRST file described above is updated at the end of each MD run, when the usual MD coordinate and velocity restart file is being written.
Samples of CMC/MD systems, topologies, and input files can be found in the amber6/test/CMCMD directory.