Gamess-US: automatic compilation on a Ubuntu Linux system

Procedure using Ubuntu 7.04 to 11.04, x86 or x86_64

Method 1: Live Linux: We start on a Windows or a Linux box with Ubuntu 11.04 running from CD. Download and burn the CD.
ubuntu-11.04-desktop-i386.iso ubuntu.com  685 MB
ubuntu-11.04-desktop-amd64.iso ubuntu.com  674 MB
Start Ubuntu from the CD.

Method 2: Using Wubi installer downloads and installs a permanent Ubuntu system in a ~18 GB file under Windows. You do not have to burn and run a live CD. Ubuntu automatically runs when the installation has finished.

Now, save your downloaded gamess-current.tar.gz or gamess-current.tar.Z in /home/$USER.

Download and save the following script also in /home/$USER:
for Gamess versions up to12 JAN 2009 (R3)  ubuntugam, for targets linux64 and linux32
for Gamess versions up to
 
 
 

11 AUG 2011 (R1)
 
 
 

 ubugam10, for targets linux64 and linux32. Note that for the
new Gamess versions the older script, ubuntugam, does not
work at all!
ubugamntv10, for targets linux64 and linux32, with enabled
NEO, Tinker, and VB2000 modules.

Overview

Running one of the scripts ubugam10, or ubugamntv10 automatically updates all necessary programs and libraries, incl. libblas from Atlas. Then it starts a build script (buildgamess10, or buildgamntv10). This unpacks the Gamess tarball, edits all required scripts from the Gamess-US distribution to reflect your environment, and, then builds actvte.x, ddikick.x, and gamess.00.x. To test the execs all examXX.inp are run and results checked.

Now, do this

In /home/$USER type chmod +x ubugam10 or ubugamntv10 and then
./ubugam10 or ubugamntv10.
Check the second checkbox for "universe" and then click twice "close" and later confirm "Y". No further interaction is necessary!

 

In about 10 to 15 min ddikick.x and gamess.00.x are made and Checktst tells you: All 44 test results are correct. Congratulations! your new Gamess works. Here is a summary of live sessions with gamessmake and buildgamess10 on 32- and 64-bit machines using Atlas math libraries for linking.

Other Mathlib than Atlas

MKL or ACML Blaslibraries: Both are up to 30% faster than Atlas, but need registering and installing.
[For Gamess 25 MAR 2010 (R2) only: download config which has been corrected for bugs and replace the original in ~/gamess] Run ./config composing a new install.info with the path to your mathlibrary (e.g. /opt/acml4.4.0). Then run lked again with a new name for gamess, e.g. ./lked gamess 01 >& lked1.log. Important for ACML: The download for the 32-bit package is acml-4-4-0-gfortran-32bit.tgz, for the 64-bit target acml-4-4-0-gfortran-64bit-int64.tgz, the library without the "int64" will not work!
Note for linux32 users:
Gamess 25 MAR 2010 (R2): For linking to the MKL libraries lked (the linker script of gamess) has to be edited. Download lked_mkl32 to replace the original, faulty lked, run ./config and then ./lked_mkl32 gamess 02 >& lked_mkl32.log .This is correct for mkl 10.2.5.035, check this number!
Gamess 1 OCT 2010 (R1): you have to use the original lked and edit as follows:
Line 409: change case 11help: to case 11:
Line 412: change libmkl_intel_lp.a to libmkl_intel.a
Use the original config and set GMS_MKL_VERNO to 11 (you may download an edited lked as lked32 and a correct install.info, check the mkl release number, e.g. 10.2.5.038).

Rungms on multicore node

rungms has been edited to make use of up to four cores of a dual or quad core CPU, running in parallel. Just call Gamess with:
rungms job(.inp) 00 2 (or 3, or 4) > job.log   to engage the processors of your SMP. 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. If you use gameix, then you can select the number of CPU's in the Configuration file on the MasterMenu.
Make sure to check whether Gamess knows how to run your jobtype in parallel. There are many that are not (yet) parallel enabled.
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