Q-Chem 3.X Installation Instructions for Linux

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July 4, 2008

Q-Chem 3.X Installation Instructions for Linux

Obtain a Q-Chem license
Q-Chem is a commercial software product, and a license must be purchased from www.q-chem.com. A CD-ROM with Q-Chem binaries will be mailed to the customer, or binaries may be downloaded from www.q-chem.com/download.htm.

Mount CD-ROM
# mount /mnt/cdrom
# cd /mnt/cdrom
or untar downloaded binary
# mkdir -p /tmp/qchem
# cd /tmp/qchem
# tar xf {download_dir}/qc3010_ftp.tar
# chmod +x INSTALL.sh

Install Q-Chem software
# ./INSTALL.sh
Answer prompts, accepting defaults where appropriate. Some changes might be:

Choose installation directory (/usr/local/qchem is the default)
Choose serial installation of Q-Chem for appropriate hardware
Choose scratch directory (/tmp or /scratch are common choices)
Set upper memory limit to less than maximum amount of available memory, e.g., for 1 GB of memory, set upper memory limit to 512.

Unmount CD-ROM
# cd /usr/local/qchem
# umount /mnt/cdrom
or
# rm -rf /tmp/qchem

Obtain and install license key
Email the file /usr/local/qchem/license.data to license@q-chem.com. The returned email will have an attached file qchem.license.dat.computer_name.txt. Copy this file to
/usr/local/qchem/aux/license/qchem.license.dat

Optionally, isolate version of qchem with a symbolic link (only if you have multiple versions of qchem on your system)
# cd /usr/local
# mv qchem qchem-3.0 (or appropriate version)
# ln -s qchem-3.0 qchem
# cd qchem/config
# cp -p shellvar.txt shellvar.txt.000
# cp -p qchemrc.sh qchemrc.sh.000
# cp -p qchemrc.csh qchemrc.csh.000
# vi shellvar.txt
change "QC /usr/local/qchem" to "QC /usr/local/qchem-3.0"
change all other instances of "/usr/local/qchem" to "$QC"
# ../bin/write_source.sh /usr/local/qchem

Set up Q-Chem environment
$ cd ~
$ mkdir qchem
$ cd qchem
$ vi qchemsetup
QC=/usr/local/qchem; export QC
source $QC/bin/qchem.setup.sh

Run a test job
$ cd ~/qchem
$ source qchemsetup
$ cp -p /usr/local/qchem/samples/HF_water.in .
$ cp -p /usr/local/qchem/samples/qcref/HF_water.out HF_water.ref
qchem HF_water.in HF_water.out
diff HF_water.ref HF_water.out

Workarounds

Could NOT read file: /usr/local/qchem-3.0/aux/license/qchem.license.dat.
ReadLicense failed.
Q-Chem fatal error occurred in module qink_init.C, line 331:
License check failed!
This message occurs because the license files have not been installed; copy the license file to /usr/local/qchem/aux/license/qchem.license.dat
/usr/local/qchem/exe/progman.exe: Command not found.
This message occurs because environmental variables have not been correctly defined; check them as follows
$ printenv
Make sure that QC, QCAUC, QCPLATFORM, QCSCRATCH, PATH, ONEEXE, and RUNCPP are properly defined (which is usually done by $QC/bin/qchem.setup.sh and $QC/config/qchemrc.sh)
/usr/local/qchem-3.0/exe/qcprog.exe: error while loading shared libraries: libstdc++.so.5: cannot open shared object file: No such file or directory
This message occurs because the correct version of libstdc++ is not available, e.g., the 64-bit version is needed, and only the 32-bit version is installed; install the needed version
# rpm -qa --queryformat="%{n}-%{v}-%{r}.%{arch}\n" | grep compat-libstdc++
compat-libstdc++-296-2.96-132.fc4.i386
compat-libstdc++-33-3.2.3-47.fc4.i386
# yum install compat-libstdc++-33.x86_64
# rpm -qa --queryformat="%{n}-%{v}-%{r}.%{arch}\n" | grep compat-libstdc++
compat-libstdc++-296-2.96-132.fc4.i386
compat-libstdc++-33-3.2.3-47.fc4.i386
compat-libstdc++-33-3.2.3-47.fc4.x86_64