[CPMD-list] Questions: CPMD make warning & run anomally(?)

[Axel Kohlmeyer]

On Fri, 18 Mar 2005, John Kofi Dogbe wrote:


dear john,

JKD> On Fri, 18 Mar 2005, Axel Kohlmeyer wrote:
JKD> 
JKD> > please find attached the 'official' configuration files from  cpmd v3.9.2.
JKD> 
JKD> Is cpmd v3.9.2 released officially? I can only access the older versions.

no(t yet). please be patient.

JKD> > yes and no. the program should still work correctly. however performance
JKD> > is affected. pointers should be aligned on certain address boundaries,
JKD> > but since in fortran common blocks are required to be tightly packed
JKD> > and must not contain any padding, the compiler cannot fulfil this
JKD> > requirement if there is an odd number of integer or logicals in front
JKD> > of the pointer in the common. cpmd v3.9.2 should have these fixed though.
JKD> 
JKD> I have already started worrying about this because I run a small job using
JKD> that binary and I got the following error:
JKD> 
JKD> PROGRAM STOPS IN SUBROUTINE FILEOPEN| UNKNOWN FILE STATUS
JKD> 999

i can assure you, that this error is totally unrelated.
please make sure, that your compilation flags do not include '-D__pgf90'.
my guess is, the do. if yes remove fileopen.f (note small .f) and 
fileopen.o and type 'make'.

JKD> I guess this could be one of the many things wrong with the compilation,
JKD> right? Any ideas if I can still use my old login and password to access
JKD> newer versions of cpmd?

AFAIK, your password should stay valid (mine did so far). the 
release of the new version will be announced to cpmd-list, so 
you will know when it is officially available.

JKD> > the file wrener.F is supposed to be compile without optimization on
JKD> > SIG machines. perhaps you have/had a miscompiled cpmd binary.
JKD> 
JKD> I see. I actually did not compile this myself. I had problems running my
JKD> own binaries and it was Dr. Ari S. who was kind enough to provide me with

i trust ari to know about this issue, so i would suspect a problem 
somewhere else (random bitflip, wild memory pointer, etc.).

JKD> Thanks a lot (to Dr. Axel K.) for the explanations.

you're welcome,
	axel.



JKD> Greetings.
JKD> John
JKD> --
JKD> **The first is not necessarily the Leader**
JKD> 
JKD> 	"If I have spoken evil, bear witness of the evil:
JKD> 		but if well, why smitest thou me?"
JKD> 				-- Jesus Christ (John, 18:23)
JKD> 
JKD> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.