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Author: Admin | 2025-04-28
(/2) > 1 Q-Chem installation/update has been completed. Install license file To install a node-locked license file, save it as /usr/local/qchem/qcaux/license/qchem.license.dat To install a FlexNet license, consult the License Administration Guide under /usr/local/qchem/doc/flexnet and the Q-Chem specific instructions in /usr/local/qchem/doc/README.FlexNet To regenerate license data, run # /usr/local/qchem/qcinstall.sh --update-lic and email to license@q-chem.com. Documentation is available at # wget -N https://manual.q-chem.com/6.0/qchem_manual.pdf Run a test job from the command line Make a directory to hold test files and set up the environment $ cd ~ $ mkdir qchem $ cd qchem/ $ source /usr/local/qchem/qcenv.sh Copy in a sample job $ cp -p /usr/local/qchem/samples/freq/FREQ_water.in . Run Q-Chem using the file as input $ /usr/local/qchem/bin/qchem FREQ_water.in >FREQ_water.out $ more FREQ_water.out Configure WebMO to use Q-Chem 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 QChem Click 'Edit' to configure the QChem interface Verify that the first two entries are correct (replace X's with current version): QChem version: X.X QChem directory: /usr/local/qchem 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 Q-Chem as the computational engine QUANTUM ESPRESSO Visit the quantum espresso website and download the latest source code for Quantum Espresso Install gfortran and make $ sudo yum install gcc-gfortran make git (for CentOS) $ sudo apt-get install gfortran make git (for Debian, Ubuntu) Unzip the source code to /usr/local/ $ sudo su - # cd /usr/local/ # tar xzf /path/to/qe-X.X.X-ReleasePack.tar.gz Compile quantum espresso # cd qe-X.X.X/ # ./configure # make all (be patient) # cd /usr/local # ln -s qe-X.X.X qe Run a test job from the command line # cd PW/examples/example01/ # ./run_example # cd results/ # less al.band.cg.out # exit Enable quantum espresso in WebMO 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 Quantum Espresso Click 'Edit' to configure the Quantum Espresso interface Verify that the entries are correct; if necessary, edit entries and click Submit PWSCF Version: X.X.X PWSCF bin directory: /usr/local/qe/bin PWSCF pseudopotential directory: /usr/local/qe/pseudo Use MPI: (unchecked) Click 'Return to Admin', followed by 'Logout' to exit the WebMO administration page Quantum espresso jobs use pseudopotentials, which must be downloaded separately. These should be downloaded from www.quantum-espresso.org/pseudopotentials/ and placed in /usr/local/qe-X.X.X/pseudo/ . This must be done for any new installation of quantum espresso. TERACHEM 1.9Install a Graphics Processing Unit (GPU) card compatible with TeraChem. Consult the TeraChem
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