Dear James,
> I seem to be having an issue with RED-vIII.2
> RED is only spawning 1 process of PC-GAMESS on my linux box despite having
> edited the $NP variable in the RED pearl script.
I just tested III.2 & PC-GAMESS works in parallel on linux.
---------------------------
* Welcome to R.E.D. III.2 *
RESP ESP charge Derive
http://q4md-forcefieldtools.org/RED/
CHARGE TYPE = RESP-A1
---------------------------
To be used in agreement with the R.E.D.-III tools license.
---------------------------
Date: Fri Oct 2 06:19:00 CEST 2009
Machine: master0.q4md-forcefieldtools.org
---------------------------
Number of cpu(s) used in the QM jobs(s): 2
---------------------------
[cut ...]
* Selected QM Software *
PC-GAMESS
[cut ...]
* Software checking *
pcgamess [ OK ]
resp [ OK ]
[cut ...]
PC-GAMESS output:
Intel Core2/ Linux PC GAMESS version running under Linux.
Running on Intel CPU: Brand ID 0, Family 6, Model 23, Stepping 6
CPU Brand String : Intel(R) Xeon(R) CPU E5420 . 2.50GHz
CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1,
MWAIT, EM64T
Data cache size : L1 32 KB, L2 6144 KB, L3 0 KB
max # of cores/package : 4
max # of threads/package : 4
max cache sharing level : 2
Operating System successfully passed SSE support test.
PARALLEL VERSION (OpenMPI) RUNNING WITH 2 NODES
However R.E.D. needs the mpirun program to execute pcgamess in
parallel. If mpirun is not found R.E.D. interfaces PC-GAMESS using a
single cpu/core _without_ providing a warning to the user (this is
bad). If mpirun is found, no report to the user is done as well...
Install a mpi implementation as described on the PC-GAMESS web site.
Get III.3 since this lack of information is corrected in the RED .log file -
today or tomorrow ;-)
regards, Francois
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Oct 01 2009 - 22:00:01 PDT
