newscf <control directives> end
The format of the control directives is explained in Part 4 of the manual in the section titled: SCF Convergence - Alternate Driver.
The ''Divide and Conquer'' diagonliaser is generally much faster than the default, but very occasinally exhibits erratic behaviour, generating incorrect Eigenvalues. This manifests itself in the energy between SCF cycles fluctuating violently. For this reason, this diagonaliser is not currently the default.
To activate the ''Divide and Conquer'' diagonaliser, insert the line:
parallel diag divide
in the input file. The keywords are all in A format.
NB: the ''Divide and Conquer'' diagonaliser requires roughly four times the memory of the standard diagonaliser.
The taskfarming binary is named GAMESS-UK-7.0/bin/gamess-uk.taskfarm.
Upon startup, the binary will expect to find a file named task.list in the directory that it is running in that contains a list of all the jobs to be run, together with any control directives.
The control directives are as follows:
Once all of the jobs in the task.list have been allocated to the different groups, as the processor groups will be runing idle until the last job has finished running. Without the use of IDLEG, it is potentially possible that several thousand processors could be sat burning up job time waiting for a 4-processor job to finish. Use of the ''IDLEG'' directive allows the user to decide when this cost becomes prohibitive and the job should be aborted.
NB: It should be noted that as it is currently implemented, using the IDLEG directive causes all running jobs to abort regardless of their state, so any restart information will be lost.
The input reader supports all of the functionality of the standard GAMESS-UK reader, so it is possible to comment out files from the list with a ''#'' symbol for example, or place multiple filenames on the same line, separating them with a backslash.
The input reader will stop processing inputs until it either encounters a line with more than five aterisks (''*****'') or encounters the end of the file.
In addition a file called taskfarm.summary will also be created. This lists the jobs that were run, the length of time they took and the outcome of the job, together with a summary of any files that could not be processed.
# This is a comment # # Run the jobs on 8 processors groupsize 8 # # Stop when 50% of the groups are idle idleg 50 # # List of input files start here HF.crno4 HF_2e.crno4 ROHF.pyridine ROHF_incore.pyridine ROHF_opt.pyridine UHF.morphine.6-31G-d UHF_incore.pyridine UHF_opt.pyridine HF.Bz_crco3.TZVP ROHF.Bz_crco3.TZVP ECP_sbkjc.opt.crno4 DFT.morphine.6-31G-dp DFT.morphine.6-31G-dp_harmonic DFT.morphine.A2.DZVP UKS.pyridine DFT.siosi4.617 DFT.siosi5.1199 DFT.cyclo.6-31G DFT_jfit.morphine.A2 DFT_jfitA.siosi5.1199 DFT_opt.exti4a1.3-21G MP2_opt.crno4 MP2_ECP_opt.crno4 MP2_forces.scf3 MP2_opt.mnco5h MP2_opt_props.brncs RPA.pyridine SECD_opt.pyridine.6-31G-dp SECD.TFMtoluene.6-31G SECD_ECP_opt.crco6 SECD_HCTH.TFMtoluene.6-31G ******* # Anything from here on will not be processed DCI.cf2.cc-pvtz DCI.pyridine.tzvp