GAMESS by KNU in EDISON Direct Access

After login to EDISON, you can directly access the GAMESS by KNU page at

https://www.edison.re.kr/web/portal/workbench?p_p_id=SimulationWorkbench_WAR_OSPWorkbenchportlet&p_p_lifecycle=0&p_p_state=normal&p_p_mode=view&_SimulationWorkbench_WAR_OSPWorkbenchportlet_scienceAppId=137102&_SimulationWorkbench_WAR_OSPWorkbenchportlet_redirectURL=%252Fweb%252Fportal%252Fmy-edison%253Fp_p_id%253Dedisonmypage_WAR_edisondefault2016portlet%2526_edisonmypage_WAR_edisondefault2016portlet_clickTab%253DmyApp&_SimulationWorkbench_WAR_OSPWorkbenchportlet_workbenchType=SIMULATION_WITH_APP&_SimulationWorkbench_WAR_OSPWorkbenchportlet_redirectName=MY+EDISON

The old one is at

https://www.edison.re.kr/web/portal/workbench?p_p_id=SimulationWorkbench_WAR_OSPWorkbenchportlet&p_p_lifecycle=0&p_p_state=normal&p_p_mode=view&p_p_col_id=column-1&p_p_col_count=1&_SimulationWorkbench_WAR_OSPWorkbenchportlet_workbenchType=SIMULATION_WITH_APP&_SimulationWorkbench_WAR_OSPWorkbenchportlet_scienceAppId=136402

So put this link as a bookmark in your web browser.
If it does not respond, refresh the web page.

Comments

Post a Comment

Popular posts from this blog

The ROHF of GAMESS for TDDFT calculation

Unfortunately, there are many definitions of ROHF wavefunction. The Fock matrix in the MO basis has the form                                               closed       open        virtual         closed      F2      |     Fb     | (Fa+Fb)/2                  -----------------------------------         open        Fb      |     F1     |    Fa                  -----------------------------------         virtual   (Fa+Fb)/2 |     Fa     |    F0 where Fa and Fb are the usual alpha and beta Fock matrices any UHF program produces.  All ROHF methods agree on these, as they are the variational conditions that separate the doubly occupied, alpha occupied, and empty orbital spaces. The diagonal blocks can be written                F2 = Acc*Fa + Bcc*Fb                F1 = Aoo*Fa + Boo*Fb                F0 = Avv*Fa + Bvv*Fb Some choices for the canonicalization coefficients to define the diagonal blocks are                           Acc  Bcc  Aoo Boo  Avv  Bvv  Guest and Saunders
Read more

Improving SCF convergency of DFT

As compared to HF, DFT density typically converges slowly or often fails to converge. This post describes a general strategy dealing with these situations. GAMESS has two popular SCF convergers of DIIS and SOSCF. The DIIS works well when the density matrix is a bit far from its minimum, while SOSCF is a preferred choice once the density matrix is near to it. In addition, it is generally true that HF converges much better than DFT. Therefore, it is better to start with HF and DIIS. The switch to SOSCF optimizer needs to be activated, once the density is near to its minimum. This can be realized by  $dft DFTTYP=B3LYP SWOFF=1e-6 sg1=.t. $end  $scf couple=.true. alpha(1)=0.5,0.5,0.5 beta(1)=0.5,0.5,0.5    dirscf=.t. diis=.t. soscf=.f. damp=.t. shift=.t.    swdiis=1e-4 $end The important keywords are SWOFF = 1e-6 DIIS=.t. SWDIIS = 1e-4 The SWOFF = 1e-6 ensures that HF is utilized in the SCF cycle until the density change becomes below 1x10^-6. The DIIS=.t. sets the initial op
Read more

Fortran compilation on Linux

1. gfortran Type fortran yourfile.f90 -o yourfile.x Then, it will create yourfile.x in the same directory. Simply type yourfile.x will execute it. See more examples at  https://gcc.gnu.org/wiki/GFortranGettingStarted 2. Intel Fortran Students as well as instructors can receive free copy of intel compilers at  https://software.intel.com/en-us/qualify-for-free-software/student Once you installed it, you should put the following lines in your .cshrc file. for c shell. If you use b shell, compilervars.csh should be replaced with compilervars.sh. <install_dir>/bin/compilervars.csh intel64 where <install_dir> is the directory structure containing the compiler /bin directory The default path for <install_dir> is /opt/intel/ setenv LD_LIBRARY_PATH "/usr/lib64" set path=( $path /opt/intel/bin ) After this, you should run .cshrc by typing    source .cshrc Then you can compile your file as   ifort yourfile.f90 -o yourfile.x
Read more