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.
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.
Copy it in the $AMBERHOME/src directory, rename into config.h and enter
make serial
Copy it in the $AMBERHOME/src directory, rename into config.h and enter
make parallel
Copy it in the $AMBERHOME/src/pmemd/config_data directory and enter
./configure primepower frt nopar
make install
Copy it in the $AMBERHOME/src/pmemd/config_data directory and enter
./configure primepower frt mpi
make install