Amber 8 on Fujitsu PRIMEPOWER 250/450/650/850/900/1500/2500


configure script in the $AMBERHOME/src directory creates a configuration file, config.h, with the necessary options for complition and building. Configuration file can be examined and edited to match local environment. Below are samples of a config.h file for some Fujitsu platforms.

To install PMEMD one needs to generate a config.h file in the $AMBERHOME/src/pmemd directory by running configure script, i.e.

./configure <platform> <compiler> <parallel implementation>

and then enter the command 'make install'. To generate config.h file configure script uses files from the $AMBERHOME/src/pmemd/config_data directory. Below are samples of configuration files for some Fujitsu platforms.

Before Compiling ptraj

ptraj is a mixed C/Fortran program for analysing Molecular Dynamics results

To be compatible with a C/Fortran interface conventions a main module (in C language) of the ptraj program should be modified:

     int

     MAIN__(unsigned int argCount, char **argPointer)

     /*main(unsigned int argCount, char **argPointer)*/

where the last line is the original (now commented) code.


Configuration files contain one of the best building options for Fujitsu PRIMEPOWER computers equipped with SPARC64 V processor(s) which include, for example, PRIMEPOWER 250, 450, 650, 850, 900, 1500, 2500.

The Installation was checked with Solaris 8 and Solaris 9 operating systems and with the Parallelnavi 2.1, 2.3, and 2.4 compilation environment.

Configuration file for serial version (shift-click or right-mouse-click for download):

config.h.primepower_v.serial

Copy it in the $AMBERHOME/src directory, rename into config.h and enter

make serial

Configuration file for MPI version (shift-click or right-mouse-click for download):

config.h.primepower_v.mpi

Copy it in the $AMBERHOME/src directory, rename into config.h and enter

make parallel


Pmemd

Configuration file for serial version (shift-click or right-mouse-click for download):

primepower_v.frt.nopar

Copy it in the $AMBERHOME/src/pmemd/config_data directory and enter

./configure primepower_v frt nopar

make install

Configuration file for MPI version (shift-click or right-mouse-click for download):

primepower_v.frt.mpi

Copy it in the $AMBERHOME/src/pmemd/config_data directory and enter

./configure primepower_v frt mpi

make install