Instruction Guide to Run Q-Chem Win32 version (3.2.0.1)
(last edited on 02/18/2009)
The version 3.2.0.1 distribution of Q-Chem for Windows inlcudes both serial and parallel execution binaries.
Special notes about Q-Chem Parallel version for Windows:
a.) Intel MPI or MPICH2 runtime environment is required.
b.) Intel MPI can be downloaded from Intel website.
MPICH2 for Windows is available from ANL website:
http://www.mcs.anl.gov/research/projects/mpich2/
Please refer Intel MPI or MPICH2 Installation Guide on how to setup your MPI runtime environment.
c.) Cross node parallelization is not supported in this release.
Instructions to install and setup Q-Chem program.
1. Unpack the package using winrar or similar utilities.
The QChem top directory should be the directory with the following content when unpacked:
exe, qcaux, qcref, samples, qcenv_s.bat, qcenv_p.bat, qc.bat and readme.txt.
2. Edit DOS batch script and make a shortcut to the the script
For SERIAL version
edit qcenv_s.bat file, set environment variables
QC and QCSCRATCH.
Make a shortcut on your desktop to qcenv_s.bat file under Windows.
For PARALLEL version
edit qcenv_p.bat file, set environment variables
QC, QCSCRATCH and MPICOMMAND.
Make a shortcut on your desktop to qcenv_p.bat file under Windows.
You always run Q-Chem by first clicking the shortcut you just made, which will bring you to a DOS Window.
3. obtain Q-Chem license,
a) clicking the "qcenv_s" or "qcenv_p" shortcut to enter a DOS window.
b) type %QC%\exe\qcprerun and follow the onscreen instructions.
The program will prompt you to provide the order number or
registration information.
After the program is completed, please check the generated license.data file and verify the contained information before sending it to license@q-chem.com.
c) You will receive a license file from Q-Chem via email.
Use wordpad (notepad does not work correctly) to open it and
Use 'save as' to save the file to
%QC%\qcaux\license\qchem.license.dat
4. Run Q-Chem calculations
a) First enter the DOS windows by clicking the 'qcenv_s'/"qcenv_p" shortcut.
b) Run qchem jobs using the following command:
qc [input file] [output file]
To save the scratch files for a later job, use the following command:
qc -save [input file] [output file] [scratch directory]
Note that you must use the full path of the scratch directory where you want to save your restart files. To reuse the scratch files, just
use the above command again with the same scratch directory.
For Q-Chem parallel version you can run qchem on multiple cores systems using
qc -np [number_of_processes] [input file] [output file]
qc -save -np [number_of_processes] [input file] [output file] [scratch directory]
5. Email support@q-chem.com for problems and questions.
