$GLOBOP group (relevant to RUNTYP=GLOBOP) This controls the Metropolis Monte Carlo search method for finding local and global minima. Systems can include EFP fragments, FMO fragments, or fully ab initio groups or some combination of the three (excluding FMO and ab initio). The present code is backwards compatible with old runtyp=globop inputs. There are options for a single temperature Monte Carlo search, or a multiple temperature simulated annealing. Local minimization of some or all of the structures selected by the Monte Carlo is an option. Accepted coordinates and energy can be printed to a trajectory file in the scratch file, using a keyword described below. A perl script named "globop_extract" is provided in the standard GAMESS distribution, which can extract the lowest energies (and matching coordinates) from the TRAJECT data set. See REFS.DOC for an overview of this RUNTYP. RNDINI = flag to randomize the particles given in input, usually choosing the particle at random, placing it near the center of the coordinate origin but in such a way that it does not collide with any particles placed earlier. The default is to use coordinates as given in $EFRAG (default .FALSE.) JSTRND = If RNDiNI and JSTRND are both true, the run ends after the randomization and energy calculation. (default .TRUE.) RIORD = relevant only if RNDINI is .TRUE. = RAND selects EFP particles in random order, as well as randomizing their coordinates. (default) = STANDARD chooses the particles in the same order that they were given in $EFRAG, so only their positions are randomized. See REFS.DOC for some ideas on how to build clusters with these two inputs. TEMPI = initial temperature used in the simulation. (default = 20000 K) TEMPF = final temperature. If TEMPF is not given and NTEMPS is greater than 1, TEMPF will be calculated based on a cooling factor of 0.95. NTEMPS = number of temperatures used in the simulation. If NTEMPS is not given but TEMPF is given, NTEMP will be calculated based on a cooling factor of 0.95. If neither NTEMP nor TEMPF is given, the job defaults to a single temperature Monte Carlo calculation. MCTYP = Bitwise label of fragment types being used 1 = ab initio groups 2 = FMO fragments 4 = EFP fragments 6 = FMO and EFP Older input files or solvation of immobile ab initio molecules should use the default=4 NFRMOV = number of EFP fragments to move on each step. (default=1) NFMORV = number of FMO fragments or ab initio groups to move on each step. (default=1) MCMIN = flag to enable geometry optimization to minimize the energy is carried out every NSTMIN steps. (default=.true.) NGEOPT = number of geometries to be evaluated at each temperature. (default = 100) NTRAN = number of translational steps in each block. (default=5) NROT = number of rotational steps in each block. (default=5) NBLOCK = the number of blocks of steps can be set directly with this variable, instead of being calculated from NGEOPT, NTRAN, and NROT, according to NBLOCK=NGEOPT/(NTRAN+NROT) If NBLOCK is input, the number of geometries at each temperature will be taken as NGEOPT=NBLOCK*(NTRAN+NROT) Each block has NTRAN translational steps followed by NROT rotational steps. NAIFG = number of ab initio groups for odd values of MCTYP. If not the default value, then $GLBFRG must be included (default=no. of atoms in $DATA) AIMOVE = applicable to MCTYP=4 with ab initio atoms only. maximum translation movement of ab initio atoms during EFP movement step. (default=0.0) SCALE = 2 value array that scales max movement and rotation. first value is translations second is rotations (default=1.0,1.0) ALPHA = controls the rate at which information from successful steps is folded into the maximum step sizes for each of the 6*(number of fragments) coordinates. ALPHA varies between 0 and 1. ALPHA=0 means do not change the maximum step sizes, and ALPHA=1 throws out the old step sizes whenever there is a successful step and uses the successful step sizes as the new maxima. This update scheme was used with the Parks method where all fragments are moved on every step. It is not normally used with the Metropolis method. (default = 0) BOLTWT = method for calculating the Boltzmann factor, which is used as the probability of accepting a step that increases the energy. = STANDARD = use the standard Boltzmann factor, exp(-delta(E)/kT) (default) = AVESTEP = scale the temperature by the average step size, as recommended in the Parks reference when using values of ALPHA greater than 0. NSTMIN = After this number of geometry steps are taken, a local (Newton-Raphson) optimization will be carried out. If this variable is set to 1, a local minimization is carried out on every step, reducing the MC space to the set of local minima. Irrelevant if MCMIN is false. (default=10) OPTN = if set to .TRUE., at the end of the run local minimizations are carried out on the final geometry and on the minimum-energy geometry. (default=.FALSE.) DACRAT = the desired acceptance ratio, the program tries to achieve this by adjusting the maximum step size. Setting this to 0.0 disables any change to the maximum step size. (default = 0.5) UPDFAC = the factor used to update the maximum step size in the attempt to achive the desired acceptance ratio (DACRAT). If the acceptance ratio at the previous temperature was below DACRAT, the step size is decreased by multiplying it by UPDFAC. If the acceptance ratio was above DACRAT, the step size is increased by dividing it by DACRAT It should be between 0 and 1. (default = 0.95) SEPTOL = the separation tolerence between atoms in either the EFP or FMO fragments. If a step moves atoms closer than this tolerence, the step is rejected. (default = 1.5 Angstroms) XMIN, XMAX, YMIN, YMAX, ZMIN, ZMAX = mimimum and maximum values for the Cartesian coordinates of the fragment. If the first point in a fragment steps outside these boundaries, periodic boundary conditions are used and the fragment re-enters on the opposite side of the box. The defaults of -10 for minima and +10 for maxima should usually be changed. NPRTGO = controls the amount of output, = -2 reduces output even more than -1 = -1 reduces output further, needed for MCMIN=.true. = 0 gives minimal output (default) = 1 gives the normal GAMESS amount of output = 2 gives maximum output For large simulations, even IOUT=0 may produce a log file too large to work with easily. If geometry optimization is being done at each Monte Carlo generated structure, you can use the NPRT in $STATPT to further suppress output. RANDOM = controls the choice of random number generator. = DEBUG uses a simple random number generator with a constant seed. Since the same sequence of random numbers is generated during each job, it is useful for debugging. = RAND1 uses the simple random number generator used in DEBUG, but with a variable seed. = RAND3 uses a more sophisticated random number generator described in Numerical Recipes, with a variable seed (default). IFXFRG = array whose length is the number of fragments. It allows one or more fragments to be fixed during the simulation. =0 allows the fragment to move during the run =1 fixes the fragment For example, IFXFRG(3)=1 would fix the third fragment, the default is IFXFRG(1)=0,0,0,...,0 NPRBND = number of pairs of atoms to be positionally linked. A non-zero value requires IBNDS to be specified in GLBFRG. (default 0) NOTE: pair bindings are not conserved during a random initialization. It is strongly advised that RNDINI=.t. not be used for systems using NPRBND not equal 0 NSMTP = number of steps in each secondary Monte Carlo that occurs when an FMO or AI group is moved. (default 0) SMTEMP = Temperature below which the secondary Monte Carlo search will be carried out. (default 0) ========================================================== $GLBFRG group (relevant to RUNTYP=GLOBOP) ==========================================================

generated on 7/7/2017