Comment
Author: Admin | 2025-04-28
$ cd ~ $ mkdir nwchem $ cd nwchem/ Make a new file called n2.nw containing the following: title "Nitrogen cc-pvdz SCF geometry optimization" geometry n 0 0 0 n 0 0 1.08 end basis n library cc-pvdz end task scf optimize Run NWChem using the file as input $ nwchem n2 > n2.out $ more n2.out Configure WebMO to use NWChem as a computational engine Login to WebMO as user 'admin' Click 'Interface Manager' to enable the interfaces to any computational chemistry packages that you have installed on your system Click the 'Enable' button for NWChem Click 'Edit' to configure the NWChem interface Verify that the entries are correct; if necessary, edit entries and click Submit version: get at url- http://www.nwchem-sw.org/index.php/Main_Page NWChem binary path: /usr/bin/nwchem NWChem config path: /etc/nwchemrc Click 'Return to Admin', followed by 'Logout' to exit the WebMO administration page Login as a WebMO user, and run a test job using NWChem as the computational engine ORCA 4 Obtain Orca Orca is available free of charge for academic use. Obtain by making an account at Orca Forums and downloading most recent version of Orca 4 in Linux, x86-64, shared-version, .tar.zst format Install zstd (for CentOS7 and earlier/Amazon Linux) # sudo yum install zstd (for Centos8) # curl https://mirror.rackspace.com/elrepo/testing/el8/x86_64/RPMS/zstd-1.3.4-1.el8.elrepo.x86_64.rpm -O # sudo yum localinstall zstd-1.3.4-1.el8.elrepo.x86_64.rpm (for Ubuntu/Debian) # sudo apt-get -y install bzip2 # sudo apt-get -y install zstd Extract files (replace X_X_X and XXX with current version numbers) $ su # cd /usr/local # tar -I zstd -xvf {download_dir}/orca_X_X_X_linux_x86-64_shared_openmpiXXX.tar.zst # chown -R root:root orca_X_X_X_linux_x86-64_shared_openmpiXXX/ # cd orca_X_X_X_linux_x86-64_shared_openmpiXXX/ # cp -p liborca_tools_X_X_X.so /lib/ # cp -p liborca_tools_X_X_X_mpi.so /lib/ # /sbin/ldconfig # exit Run a test job from the command line Make a directory to hold test files $ cd ~ $ mkdir orca $ cd orca/ Make a new file called h2o.inp containing the following: ! B3LYP def2-SVP Opt *xyz 0 1 O 0.000000000 0.000000000 0.000000000 H 0.000000000 0.759337000 0.596043000 H 0.000000000 -0.759337000 0.596043000 * Run Orca using the file as input $ /usr/local/orca_X_X_X_linux_x86-64_openmpiXXX/orca h2o.inp >h2o.out $ more h2o.out Configure WebMO to use Orca as a computational engine Login to WebMO as user 'admin' Click 'Interface Manager' to enable the interfaces to any computational chemistry packages that you have installed on your system Click the 'Enable' button for ORCA Click 'Edit' to configure the Orca interface Verify that the first two entries are correct (replace X's with current version): ORCA version: X.X.X ORCA directory: /usr/local/orca_X_X_X_linux_x86-64_openmpiXXX Click the 'Submit' button for the changes to take effect Click 'Return', 'Return to Admin', and 'Logout' to exit the WebMO administration page Login as a WebMO user, and run a test job using Orca as the computational engine ORCA 5 Obtain Orca
Add Comment