ACES II User manual version 2.7.0 (PDF) - Quantum Theory Project

5.26 asvAn ACES State Variable (ASV) is a runtime variable that controls the calculation, andusers can affect ASV initialization with keywords in the *ACES2 namelist. xasv is not amember executable that other AMEs use but rather a tool for the user to examine thevalidity of keyword/value pairs. For example, if a user wants to check if CALC=LCCDis valid, then the user would have to create a valid ZMAT file and run xjoda to guaranteeit passes keyword parsing. Alternatively, the user can run “xasv CALC=LCCD” at the shellprompt without the hassle of managing files.5.27 a2procThis program was initially created to reduce the clutter of member executables in theACES II program system. Its two main purposes are to gather many small, single-useprograms and to provide interfaces to external programs like Molden and HyperChem.“xa2proc help” will show the list of available modules and the arguments that each oneexpects.5.27.1 clrdirtyDuring an optimization or frequency calculation with RESTART=ON (the default), theACES II file set is tagged with a dirty flag. Immediately before a call to xjoda, xaces2 willclear the dirty flag thus signaling xjoda to backup the files. If the dirty flag is not clear, thenxjoda will assume the calculation has crashed and restore the previous file set instead ofsaving the current set. Users must clear the dirty flag manually with “xa2proc clrdirty”if they are running each AME separately; otherwise, ACES II will loop over the samegeometry forever (it will not even increment the step counter and stop after a certain numberof “steps”).5.27.2 memA user can alter the MEMORY SIZE state variable of a STATIC ACES II file set withthe mem module. If no AMEs are using the JOBARC and JAINDX files, then “xa2proc memamount ” will change the value that each AME uses to allocate memory. This change willremain in effect until the next run of xjoda, which will reset it to whatever value is in theZMAT file. amount is a double-precision number optionally followed by a unit. Valid, caseinsensitiveunits are B, KB, MB, GB, W, KW, MW, and GW. The number and units mustbe one string (no spaces).19