Gamess-US: automatic compilation on a Fedora 8 Linux system
Procedure 2 using FEDORA 8, 64 bit
We start on a Windows or a Linux box with Fedora 8 running from DVD. It has been tested on a dual core AMD64 (x86-64) box. Download and burn the DVD. You could, preferably, install Fedora-8 OS on HDD. The stability of the installed system is better than that of the live version.
Now, get gamess-current.tar.gz or gamess-current.tar.Z (you need a password) from Gamess-US.
Save it in /home/$USER.
If you plan to use the Gamess extensions for VB calculations VB2000, get vb2000v18R3.tar.gz *) form Scinetec (you need ID and password). Save it in /home/$USER, too.
Download and save one of the following scripts in /home/$USER:
- from Gamess 24 MAR 2007 (R1 or higher) or 12 JAN 2009 (R1,R3)
gamessmake64.csh, for target linux64
- the same but including NEO, Tinker, VB2000 modules gamessmakentv64.csh, for target linux64
Preparations: Get some software, missing in the distro
1) type, as root, ./yum install tcsh which installs tcsh in /bin and a symlink for csh
2) ./yum install gcc-gfortran or ./yum install gfortran
3) get a math library:
- Atlas: stable version 3.8.0 10-10-2007. Unpack and copy, as root, the files in lib to /usr/lib64/atlas
- Acml: download from acml-4-0-1-gfortran-64bit-int64.tgz and install with install-acml-4-0-1-gnu-64bit.sh
4) grant more SysV shared memory: as root type: /sbin/sysctl -w kernel.shmmax=500000000
5) exit root, and type in /home/$USER with bash: export PATH=.:$PATH or with csh: setenv PATH $PATH\:.
Overview: Running gamessmake automatically unpacks the Gamess distro, edits all required scripts from the Gamess-US distribution to reflect your environment, downloads Tinker, if gamessmakentv is used, and, finally, builds actvte.x, ddikick.x, and gamess.00.x. To test the execs all examXX.inp are run and results checked.
Now, do this:
Fedora 8: In /home/$USER type
gamessmake64.csh 64.
If the script does not start, make it executable with
chmod +x gamessmake64.csh and start again. No further interaction is necessary!
In about 12 to 15 min ddikick.x and gamess.00.x are made and Checktst tells you: All 42 test results are correct. Congratulations! your new Gamess works.
Here's a summary of a live session with gamessmake64.csh 64 on an AMD Athlon 64 X2 Dual Core 6000+ using Atlas math libraries libf77blas.a and libatlas.a for linking. With the ACML library, jobs exam06.inp and exam25.inp from the Gamess-US test suite fail (exam06: the molecule explodes during structure optimization!). The present author has not found a remedy to prevent this, yet! It happens not only under Fedora 8, but also in SuSE-10.3, Scientific Linux-51, and other Linuxes, when using ACML.
This is a summary of the log with gamessmakentv64.csh 64 (Gamess 24 MAR 2007)
Note: rungms has been edited to make use of up to four cores of a multicore SMP node, running in parallel. Just call Gamess with:
rungms job(.inp) 00 2 (or 3, or 4) > job.log to engage the processors of your board. With
rungms job(.inp) 00 1 job.out or rungms job(.inp) > job.log (with gamess.00.x) the normal single CPU run is started. When in gameix you can select the number of CPU's in the Configuration file on the MasterMenu.
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*) vb2000v18R3.tar.gz has to be modified for 64-bit: Unpack it before running 'gamessmakentv64.csh 64'. You get a new directory /home/$USER/VB2000. In /VB2000/SRC edit the source file vb2000.src (courtesy Dr. Brian Salter-Duke):
line 21720 should read
INTEGER*4 S,IZERO,I,ISEED
insert the following line after line 22:
INTEGER*4 ISEED
Return to main page of Gamess compilations.
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