Hi all,
I've been trying to compile charmm, interfacing it with gamess-US. (charmm c31b1, on SGI IRIX 6.5). The single proc version worked fine, and I used the following command to compile the parallel version:
./install.com sgi large M Q.
The compilation completed successfully after I specified path to header and lib files (usr/include ; /usr/lib32).
However, when I tried the MPI run: mpirun -np 2 charmm < fqgamess.inp > fqgamess.out, the job terminated abnormally:
******************************************************************************************************
fqgamess.out shows:
%%%-DDI: DDI_DLBNEXT not implemented.
%%%-DDI: DDI_DLBRESET not implemented.
%%%-DDI: DDI_DLBRESET not implemented.

And flucq.gout shows:
SOMETIMES THE ABOVE ERROR IS CASED BY AN INABILITY TO
PROJECT THE HUCKEL GUESS ONTO THE CURRENT BASIS SET,
E.G. WHEN THE 1S HUCKEL ORBITAL OF A H ATOM CANNOT
BE PROJECTED ONTO A PURELY P BASIS SET BECAUSE YOU
ARE TRYING TO DO EXCITED STATE H ATOMS. IN SUCH A
CASE, PLEASE USE GUESS=HCORE OR GUESS=MOREAD INSTEAD.
EXECUTION OF GAMESS TERMINATED -ABNORMALLY-
************************************************************************************************
When I added the line "$GUESS GUESS=HCORE $END" to flucq.gms, the job finished
normally, but the outputs from gamess and charmm do not seem to make sense. In
the new fqgamess.out , there are multiple lines complaining about :
"%%%-DDI: DDI_DLBNEXT not implemented.
%%%-DDI: DDI_DLBRESET not implemented.", and the energy results do not
look reasonable:
"ENER ENR: Eval# ENERgy Delta-E GRMS
ENER EXTERN: VDWaals ELEC HBONds ASP USER
ENER QUANTUM: QMELec QMVDw
ENER FLUCQ: FQPOlar FQKInetic
---------- --------- --------- --------- --------- ---------
ENER> 0 5109.33643 0.00000 271.70533
ENER EXTERN> 0.51170 0.00000 0.00000 0.00000 0.00000
ENER QUANTM> 4373.01759 0.00000
ENER FLUCQ> 735.80714 0.00000
---------- --------- --------- --------- --------- -----"

Thus I'm just wondering whether anyone has tested the functionality of parallel charmm/gamess on sgi.
and please give me some advice if possible.

Thanks,
Sishi.

Last edited by sishi; 01/20/05 08:11 PM.